./iterations/neb0_image03_iter17_OUTCAR.out output for 3: 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
running
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 01:47:56
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.11 0.73 0.75 0.32
NPAR = 3
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.208 0.528 0.314- 31 1.10 32 1.10 8 1.86 7 1.89
2 0.260 0.398 0.265- 34 1.10 36 1.10 35 1.10 7 1.87
3 0.129 0.457 0.215- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.653 0.638 0.499- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.556 0.580 0.500- 55 1.10 56 1.10 57 1.10 12 1.87
6 0.603 0.775 0.499- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.262 0.491 0.272- 17 1.65 18 1.65 2 1.87 1 1.89
8 0.161 0.537 0.233- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.353 0.540 0.348- 42 1.49 43 1.49 18 1.65 25 1.75
10 0.442 0.476 0.349- 45 1.49 44 1.50 27 1.73 25 1.74
11 0.367 0.423 0.473- 47 1.49 46 1.49 26 1.73 25 1.76
12 0.613 0.574 0.451- 22 1.65 21 1.66 5 1.87 4 1.88
13 0.650 0.724 0.454- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.643 0.421 0.447- 64 1.49 63 1.50 22 1.64 28 1.74
15 0.578 0.320 0.377- 66 1.49 65 1.49 30 1.73 28 1.75
16 0.573 0.366 0.572- 68 1.49 67 1.49 29 1.72 28 1.76
17 0.274 0.524 0.174- 33 0.98 7 1.65
18 0.302 0.512 0.343- 9 1.65 7 1.65
19 0.186 0.563 0.139- 40 0.97 8 1.68
20 0.126 0.598 0.260- 41 0.97 8 1.67
21 0.611 0.582 0.341- 54 0.98 12 1.66
22 0.633 0.499 0.475- 14 1.64 12 1.65
23 0.646 0.713 0.343- 61 0.97 13 1.68
24 0.698 0.766 0.469- 62 0.97 13 1.67
25 0.388 0.478 0.390- 10 1.74 9 1.75 11 1.76
26 0.338 0.461 0.558- 49 1.02 48 1.02 11 1.73
27 0.464 0.556 0.355- 51 1.02 50 1.02 10 1.73
28 0.598 0.369 0.465- 14 1.74 15 1.75 16 1.76
29 0.608 0.384 0.659- 69 1.02 70 1.02 16 1.72
30 0.613 0.257 0.339- 72 1.02 71 1.02 15 1.73
31 0.196 0.500 0.372- 1 1.10
32 0.216 0.579 0.338- 1 1.10
33 0.249 0.544 0.144- 17 0.98
34 0.254 0.375 0.331- 2 1.10
35 0.291 0.379 0.238- 2 1.10
36 0.233 0.381 0.221- 2 1.10
37 0.103 0.463 0.165- 3 1.10
38 0.114 0.439 0.277- 3 1.10
39 0.152 0.417 0.192- 3 1.10
40 0.167 0.586 0.096- 19 0.97
41 0.097 0.585 0.286- 20 0.97
42 0.369 0.560 0.259- 9 1.49
43 0.352 0.599 0.409- 9 1.49
44 0.466 0.424 0.402- 10 1.50
45 0.444 0.459 0.252- 10 1.49
46 0.336 0.374 0.432- 11 1.49
47 0.407 0.389 0.512- 11 1.49
48 0.307 0.478 0.547- 26 1.02
49 0.354 0.492 0.602- 26 1.02
50 0.487 0.571 0.309- 27 1.02
51 0.470 0.578 0.415- 27 1.02
52 0.648 0.639 0.572- 4 1.10
53 0.687 0.619 0.486- 4 1.10
54 0.623 0.624 0.319- 21 0.98
55 0.556 0.570 0.572- 5 1.10
56 0.534 0.543 0.468- 5 1.10
57 0.542 0.630 0.489- 5 1.10
58 0.602 0.825 0.469- 6 1.10
59 0.605 0.780 0.571- 6 1.10
60 0.571 0.751 0.483- 6 1.10
61 0.654 0.751 0.305- 23 0.97
62 0.698 0.801 0.514- 24 0.97
63 0.655 0.416 0.350- 14 1.50
64 0.683 0.401 0.502- 14 1.49
65 0.537 0.288 0.410- 15 1.49
66 0.570 0.363 0.297- 15 1.49
67 0.536 0.415 0.578- 16 1.49
68 0.556 0.296 0.583- 16 1.49
69 0.615 0.433 0.674- 29 1.02
70 0.636 0.355 0.672- 29 1.02
71 0.638 0.268 0.295- 30 1.02
72 0.623 0.219 0.381- 30 1.02
LATTYP: Found a simple orthorhombic cell.
ALAT = 15.0000000000
B/A-ratio = 1.3333333333
C/A-ratio = 2.0000000000
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, -15.0000000000)
A2 = ( 0.0000000000, 20.0000000000, 0.0000000000)
A3 = ( 30.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 9000.0000
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
position of ions in fractional coordinates (direct lattice)
0.207685980 0.528241460 0.314023440
0.259636170 0.398083300 0.265227010
0.129441920 0.457015530 0.215287650
0.652530210 0.637616550 0.498629260
0.556089340 0.579930680 0.500171200
0.602583750 0.774703530 0.498514380
0.261601110 0.491247880 0.272270330
0.161004770 0.536705410 0.233007090
0.353099290 0.540472420 0.348363010
0.442161630 0.475865840 0.348856340
0.367448650 0.423334390 0.472703710
0.613089750 0.573782210 0.450763000
0.650168350 0.724237680 0.453767170
0.643337890 0.421165510 0.447191080
0.578438710 0.319743260 0.376762120
0.573308810 0.365619450 0.571747750
0.274160030 0.524232490 0.174399290
0.301650740 0.511511690 0.343099480
0.185530160 0.562545470 0.138751000
0.125687670 0.597843930 0.260053300
0.610611200 0.582077430 0.341074990
0.632807100 0.499072370 0.475021660
0.645981280 0.713449640 0.343269130
0.697768030 0.765624380 0.469448330
0.387818570 0.477553750 0.389963530
0.338302970 0.461114360 0.558125990
0.463987660 0.555641600 0.354822740
0.598004580 0.368922120 0.465215180
0.608494940 0.384380910 0.658576680
0.613431090 0.257011050 0.339351390
0.196082540 0.499619040 0.372491140
0.215552100 0.579074950 0.338162140
0.248692840 0.544481330 0.143619290
0.254485290 0.375048440 0.331020950
0.291348870 0.379014700 0.238484780
0.232868530 0.380974230 0.220531130
0.102931770 0.463239310 0.165227500
0.113900350 0.439289260 0.277483160
0.151848750 0.417204410 0.191685520
0.166994760 0.585649320 0.095609800
0.097283640 0.585493720 0.286048420
0.369471480 0.560447300 0.258527880
0.351946340 0.599303870 0.409366480
0.466262420 0.423634200 0.401559980
0.444349470 0.458568960 0.252179830
0.335978370 0.374189930 0.432424410
0.406914670 0.389071680 0.511967270
0.306689280 0.477627900 0.547168750
0.354284020 0.491555520 0.602087450
0.487085730 0.570595630 0.309299730
0.469817260 0.577886410 0.414687850
0.648391250 0.639127050 0.571710530
0.686595910 0.618879380 0.486170460
0.623033420 0.624377230 0.319227930
0.556120790 0.570028870 0.572300380
0.534209350 0.542824310 0.468299450
0.541546930 0.629803870 0.489042880
0.601802890 0.825120950 0.469089330
0.604613450 0.780234100 0.571465750
0.570507100 0.750563420 0.483327260
0.653885820 0.750887150 0.305290540
0.698108410 0.800670250 0.514069930
0.654856900 0.416092660 0.350382990
0.682523640 0.400780870 0.501943080
0.536655920 0.287774110 0.409581640
0.570258390 0.362589570 0.297172710
0.536095790 0.415001440 0.578038350
0.556145520 0.296137280 0.583470370
0.615102480 0.433003130 0.673600480
0.635573930 0.355315640 0.671841090
0.638037380 0.268117920 0.295117070
0.622961790 0.219257390 0.380575200
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)
0.20768598 0.52824146 0.31402344
0.25963617 0.39808330 0.26522701
0.12944192 0.45701553 0.21528765
0.65253021 0.63761655 0.49862926
0.55608934 0.57993068 0.50017120
0.60258375 0.77470353 0.49851438
0.26160111 0.49124788 0.27227033
0.16100477 0.53670541 0.23300709
0.35309929 0.54047242 0.34836301
0.44216163 0.47586584 0.34885634
0.36744865 0.42333439 0.47270371
0.61308975 0.57378221 0.45076300
0.65016835 0.72423768 0.45376717
0.64333789 0.42116551 0.44719108
0.57843871 0.31974326 0.37676212
0.57330881 0.36561945 0.57174775
0.27416003 0.52423249 0.17439929
0.30165074 0.51151169 0.34309948
0.18553016 0.56254547 0.13875100
0.12568767 0.59784393 0.26005330
0.61061120 0.58207743 0.34107499
0.63280710 0.49907237 0.47502166
0.64598128 0.71344964 0.34326913
0.69776803 0.76562438 0.46944833
0.38781857 0.47755375 0.38996353
0.33830297 0.46111436 0.55812599
0.46398766 0.55564160 0.35482274
0.59800458 0.36892212 0.46521518
0.60849494 0.38438091 0.65857668
0.61343109 0.25701105 0.33935139
0.19608254 0.49961904 0.37249114
0.21555210 0.57907495 0.33816214
0.24869284 0.54448133 0.14361929
0.25448529 0.37504844 0.33102095
0.29134887 0.37901470 0.23848478
0.23286853 0.38097423 0.22053113
0.10293177 0.46323931 0.16522750
0.11390035 0.43928926 0.27748316
0.15184875 0.41720441 0.19168552
0.16699476 0.58564932 0.09560980
0.09728364 0.58549372 0.28604842
0.36947148 0.56044730 0.25852788
0.35194634 0.59930387 0.40936648
0.46626242 0.42363420 0.40155998
0.44434947 0.45856896 0.25217983
0.33597837 0.37418993 0.43242441
0.40691467 0.38907168 0.51196727
0.30668928 0.47762790 0.54716875
0.35428402 0.49155552 0.60208745
0.48708573 0.57059563 0.30929973
0.46981726 0.57788641 0.41468785
0.64839125 0.63912705 0.57171053
0.68659591 0.61887938 0.48617046
0.62303342 0.62437723 0.31922793
0.55612079 0.57002887 0.57230038
0.53420935 0.54282431 0.46829945
0.54154693 0.62980387 0.48904288
0.60180289 0.82512095 0.46908933
0.60461345 0.78023410 0.57146575
0.57050710 0.75056342 0.48332726
0.65388582 0.75088715 0.30529054
0.69810841 0.80067025 0.51406993
0.65485690 0.41609266 0.35038299
0.68252364 0.40078087 0.50194308
0.53665592 0.28777411 0.40958164
0.57025839 0.36258957 0.29717271
0.53609579 0.41500144 0.57803835
0.55614552 0.29613728 0.58347037
0.61510248 0.43300313 0.67360048
0.63557393 0.35531564 0.67184109
0.63803738 0.26811792 0.29511707
0.62296179 0.21925739 0.38057520
position of ions in cartesian coordinates (Angst):
6.23057940 10.56482920 4.71035160
7.78908510 7.96166600 3.97840515
3.88325760 9.14031060 3.22931475
19.57590630 12.75233100 7.47943890
16.68268020 11.59861360 7.50256800
18.07751250 15.49407060 7.47771570
7.84803330 9.82495760 4.08405495
4.83014310 10.73410820 3.49510635
10.59297870 10.80944840 5.22544515
13.26484890 9.51731680 5.23284510
11.02345950 8.46668780 7.09055565
18.39269250 11.47564420 6.76144500
19.50505050 14.48475360 6.80650755
19.30013670 8.42331020 6.70786620
17.35316130 6.39486520 5.65143180
17.19926430 7.31238900 8.57621625
8.22480090 10.48464980 2.61598935
9.04952220 10.23023380 5.14649220
5.56590480 11.25090940 2.08126500
3.77063010 11.95687860 3.90079950
18.31833600 11.64154860 5.11612485
18.98421300 9.98144740 7.12532490
19.37943840 14.26899280 5.14903695
20.93304090 15.31248760 7.04172495
11.63455710 9.55107500 5.84945295
10.14908910 9.22228720 8.37188985
13.91962980 11.11283200 5.32234110
17.94013740 7.37844240 6.97822770
18.25484820 7.68761820 9.87865020
18.40293270 5.14022100 5.09027085
5.88247620 9.99238080 5.58736710
6.46656300 11.58149900 5.07243210
7.46078520 10.88962660 2.15428935
7.63455870 7.50096880 4.96531425
8.74046610 7.58029400 3.57727170
6.98605590 7.61948460 3.30796695
3.08795310 9.26478620 2.47841250
3.41701050 8.78578520 4.16224740
4.55546250 8.34408820 2.87528280
5.00984280 11.71298640 1.43414700
2.91850920 11.70987440 4.29072630
11.08414440 11.20894600 3.87791820
10.55839020 11.98607740 6.14049720
13.98787260 8.47268400 6.02339970
13.33048410 9.17137920 3.78269745
10.07935110 7.48379860 6.48636615
12.20744010 7.78143360 7.67950905
9.20067840 9.55255800 8.20753125
10.62852060 9.83111040 9.03131175
14.61257190 11.41191260 4.63949595
14.09451780 11.55772820 6.22031775
19.45173750 12.78254100 8.57565795
20.59787730 12.37758760 7.29255690
18.69100260 12.48754460 4.78841895
16.68362370 11.40057740 8.58450570
16.02628050 10.85648620 7.02449175
16.24640790 12.59607740 7.33564320
18.05408670 16.50241900 7.03633995
18.13840350 15.60468200 8.57198625
17.11521300 15.01126840 7.24990890
19.61657460 15.01774300 4.57935810
20.94325230 16.01340500 7.71104895
19.64570700 8.32185320 5.25574485
20.47570920 8.01561740 7.52914620
16.09967760 5.75548220 6.14372460
17.10775170 7.25179140 4.45759065
16.08287370 8.30002880 8.67057525
16.68436560 5.92274560 8.75205555
18.45307440 8.66006260 10.10400720
19.06721790 7.10631280 10.07761635
19.14112140 5.36235840 4.42675605
18.68885370 4.38514780 5.70862800
--------------------------------------------------------------------------------------------------------
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 563006. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7974. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 97 NGY = 65 NGZ = 49
(NGX =300 NGY =196 NGZ =160)
gives a total of 308945 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 184.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2385
Maximum index for augmentation-charges 1421 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.085
Maximum number of real-space cells 2x 3x 4
Maximum number of reciprocal cells 4x 3x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 330
total energy-change (2. order) : 0.1448904E+04 (-0.4419585E+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 = 14194.57517369
-Hartree energ DENC = -19712.66206716
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.85669422
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.00157395
eigenvalues EBANDS = -1102.71697550
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1448.90435138 eV
energy without entropy = 1448.90277743 energy(sigma->0) = 1448.90382673
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 435
total energy-change (2. order) :-0.1224132E+04 (-0.1148324E+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 = 14194.57517369
-Hartree energ DENC = -19712.66206716
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.85669422
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03408721
eigenvalues EBANDS = -2326.88145127
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 224.77238887 eV
energy without entropy = 224.73830167 energy(sigma->0) = 224.76102647
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5872329E+03 (-0.5835793E+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 = 14194.57517369
-Hartree energ DENC = -19712.66206716
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.85669422
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02551546
eigenvalues EBANDS = -2914.10581276
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -362.46054437 eV
energy without entropy = -362.48605982 energy(sigma->0) = -362.46904952
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7093399E+02 (-0.7070165E+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 = 14194.57517369
-Hartree energ DENC = -19712.66206716
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.85669422
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03921718
eigenvalues EBANDS = -2985.05350498
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.39453487 eV
energy without entropy = -433.43375205 energy(sigma->0) = -433.40760726
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1590993E+01 (-0.1588285E+01)
number of electron 184.0000002 magnetization
augmentation part 8.2855619 magnetization
Broyden mixing:
rms(total) = 0.42613E+01 rms(broyden)= 0.42588E+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 = 14194.57517369
-Hartree energ DENC = -19712.66206716
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.85669422
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03945629
eigenvalues EBANDS = -2986.64473686
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.98552763 eV
energy without entropy = -435.02498392 energy(sigma->0) = -434.99867973
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.4593349E+02 (-0.1479531E+02)
number of electron 184.0000006 magnetization
augmentation part 6.3927028 magnetization
Broyden mixing:
rms(total) = 0.20802E+01 rms(broyden)= 0.20795E+01
rms(prec ) = 0.21187E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1513
1.1513
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.57517369
-Hartree energ DENC = -20141.28076269
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.15570666
PAW double counting = 10124.02754916 -9978.53649918
entropy T*S EENTRO = 0.04926905
eigenvalues EBANDS = -2532.28417854
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.05203625 eV
energy without entropy = -389.10130530 energy(sigma->0) = -389.06845927
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3448235E+01 (-0.1365819E+01)
number of electron 184.0000005 magnetization
augmentation part 6.0996633 magnetization
Broyden mixing:
rms(total) = 0.10401E+01 rms(broyden)= 0.10399E+01
rms(prec ) = 0.10652E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2882
1.2882 1.2882
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.57517369
-Hartree energ DENC = -20284.35495680
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.36879656
PAW double counting = 15021.84287437 -14877.07463606
entropy T*S EENTRO = 0.02772631
eigenvalues EBANDS = -2393.23048468
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.60380102 eV
energy without entropy = -385.63152733 energy(sigma->0) = -385.61304312
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1472410E+01 (-0.2050177E+00)
number of electron 184.0000005 magnetization
augmentation part 6.1962344 magnetization
Broyden mixing:
rms(total) = 0.43170E+00 rms(broyden)= 0.43163E+00
rms(prec ) = 0.45107E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4752
2.2756 1.0750 1.0750
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.57517369
-Hartree energ DENC = -20357.37529411
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.33682528
PAW double counting = 17239.95933273 -17095.39996169
entropy T*S EENTRO = 0.04296758
eigenvalues EBANDS = -2322.51214042
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.13139133 eV
energy without entropy = -384.17435891 energy(sigma->0) = -384.14571386
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.5441101E+00 (-0.1486900E+00)
number of electron 184.0000004 magnetization
augmentation part 6.1675699 magnetization
Broyden mixing:
rms(total) = 0.13197E+00 rms(broyden)= 0.13181E+00
rms(prec ) = 0.15086E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3171
2.2852 1.1114 0.9359 0.9359
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.57517369
-Hartree energ DENC = -20440.45552562
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.54288709
PAW double counting = 18931.58664932 -18787.33684926
entropy T*S EENTRO = 0.02652826
eigenvalues EBANDS = -2242.76785030
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.58728123 eV
energy without entropy = -383.61380949 energy(sigma->0) = -383.59612398
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.5411424E-01 (-0.4025647E-01)
number of electron 184.0000004 magnetization
augmentation part 6.1600784 magnetization
Broyden mixing:
rms(total) = 0.98396E-01 rms(broyden)= 0.98242E-01
rms(prec ) = 0.11507E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2100
2.3100 1.1134 1.0136 0.8065 0.8065
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.57517369
-Hartree energ DENC = -20457.09750528
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.95828556
PAW double counting = 18983.32647065 -18839.04407768
entropy T*S EENTRO = 0.02747534
eigenvalues EBANDS = -2226.52069485
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53316699 eV
energy without entropy = -383.56064233 energy(sigma->0) = -383.54232543
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.3890424E-01 (-0.1098140E-01)
number of electron 184.0000004 magnetization
augmentation part 6.1560570 magnetization
Broyden mixing:
rms(total) = 0.79038E-01 rms(broyden)= 0.78938E-01
rms(prec ) = 0.95808E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2110
2.2458 1.3700 1.1287 1.1287 0.9028 0.4899
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.57517369
-Hartree energ DENC = -20466.94701926
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.18172625
PAW double counting = 19012.83874917 -18868.53087461
entropy T*S EENTRO = 0.04203554
eigenvalues EBANDS = -2216.89575913
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49426275 eV
energy without entropy = -383.53629829 energy(sigma->0) = -383.50827460
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1208721E-01 (-0.1286082E-01)
number of electron 184.0000004 magnetization
augmentation part 6.1582491 magnetization
Broyden mixing:
rms(total) = 0.95113E-01 rms(broyden)= 0.94878E-01
rms(prec ) = 0.10791E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1461
1.9969 1.9969 1.0642 1.0642 0.7600 0.7600 0.3807
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.57517369
-Hartree energ DENC = -20483.44083546
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.43978033
PAW double counting = 18998.69099172 -18854.32266736
entropy T*S EENTRO = 0.04239423
eigenvalues EBANDS = -2200.70871828
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48217554 eV
energy without entropy = -383.52456977 energy(sigma->0) = -383.49630695
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.1850854E-01 (-0.1570731E-01)
number of electron 184.0000004 magnetization
augmentation part 6.1542811 magnetization
Broyden mixing:
rms(total) = 0.66262E-01 rms(broyden)= 0.65974E-01
rms(prec ) = 0.79009E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1130
2.1234 2.1234 1.0645 1.0645 0.8540 0.8540 0.4100 0.4100
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.57517369
-Hartree energ DENC = -20491.79316779
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.58786711
PAW double counting = 18986.55640793 -18842.16910948
entropy T*S EENTRO = 0.04480243
eigenvalues EBANDS = -2192.50734648
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46366700 eV
energy without entropy = -383.50846943 energy(sigma->0) = -383.47860114
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1143346E-01 (-0.5788855E-02)
number of electron 184.0000004 magnetization
augmentation part 6.1524601 magnetization
Broyden mixing:
rms(total) = 0.36599E-01 rms(broyden)= 0.36452E-01
rms(prec ) = 0.47258E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2144
2.5879 2.5879 0.9594 0.9594 1.0894 1.0894 0.8467 0.4048 0.4048
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.57517369
-Hartree energ DENC = -20502.04883284
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.75580340
PAW double counting = 18979.22983500 -18834.82109626
entropy T*S EENTRO = 0.04314475
eigenvalues EBANDS = -2182.42796688
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45223354 eV
energy without entropy = -383.49537829 energy(sigma->0) = -383.46661513
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.1897718E-02 (-0.3014279E-02)
number of electron 184.0000004 magnetization
augmentation part 6.1503406 magnetization
Broyden mixing:
rms(total) = 0.39377E-01 rms(broyden)= 0.39244E-01
rms(prec ) = 0.46470E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1968
2.8562 2.6234 1.1264 1.1264 1.0548 0.9145 0.9145 0.4695 0.4414 0.4414
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.57517369
-Hartree energ DENC = -20520.49008336
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.02285481
PAW double counting = 18956.65555754 -18812.21041269
entropy T*S EENTRO = 0.04434522
eigenvalues EBANDS = -2164.28947663
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45033583 eV
energy without entropy = -383.49468105 energy(sigma->0) = -383.46511757
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.2658220E-02 (-0.2051249E-02)
number of electron 184.0000004 magnetization
augmentation part 6.1503502 magnetization
Broyden mixing:
rms(total) = 0.28178E-01 rms(broyden)= 0.28080E-01
rms(prec ) = 0.33468E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1958
3.2814 2.5235 0.9711 0.9711 1.1240 1.1240 1.0695 0.7239 0.4751 0.4751
0.4146
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.57517369
-Hartree energ DENC = -20526.84196579
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09632791
PAW double counting = 18947.68678847 -18803.23508011
entropy T*S EENTRO = 0.04478553
eigenvalues EBANDS = -2158.02072935
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45299405 eV
energy without entropy = -383.49777958 energy(sigma->0) = -383.46792256
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.6215274E-02 (-0.2775798E-03)
number of electron 184.0000004 magnetization
augmentation part 6.1490088 magnetization
Broyden mixing:
rms(total) = 0.16376E-01 rms(broyden)= 0.16351E-01
rms(prec ) = 0.20684E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2666
3.8147 2.4920 1.5817 0.9661 0.9661 1.1350 1.1350 0.8930 0.8930 0.4553
0.4553 0.4124
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.57517369
-Hartree energ DENC = -20533.70215002
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15785384
PAW double counting = 18934.71436960 -18790.25715596
entropy T*S EENTRO = 0.04551329
eigenvalues EBANDS = -2151.23451936
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45920932 eV
energy without entropy = -383.50472261 energy(sigma->0) = -383.47438042
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1170153E-01 (-0.4100721E-03)
number of electron 184.0000004 magnetization
augmentation part 6.1478787 magnetization
Broyden mixing:
rms(total) = 0.15242E-01 rms(broyden)= 0.15157E-01
rms(prec ) = 0.17798E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2867
4.1077 2.5161 1.9019 1.0163 1.0163 1.2457 1.0264 1.0264 0.7755 0.7755
0.4538 0.4538 0.4125
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.57517369
-Hartree energ DENC = -20542.03586026
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21502575
PAW double counting = 18922.77089862 -18778.31187028
entropy T*S EENTRO = 0.04766403
eigenvalues EBANDS = -2142.97364801
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47091085 eV
energy without entropy = -383.51857489 energy(sigma->0) = -383.48679887
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) :-0.7336404E-02 (-0.2528092E-03)
number of electron 184.0000004 magnetization
augmentation part 6.1482807 magnetization
Broyden mixing:
rms(total) = 0.10721E-01 rms(broyden)= 0.10702E-01
rms(prec ) = 0.12682E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2206
4.1425 2.5227 1.9410 1.0245 1.0245 1.2478 1.0388 1.0388 0.7559 0.7559
0.4518 0.4518 0.4113 0.2806
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.57517369
-Hartree energ DENC = -20545.48204313
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22136145
PAW double counting = 18919.05959207 -18774.59974900
entropy T*S EENTRO = 0.04996988
eigenvalues EBANDS = -2139.54425781
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47824726 eV
energy without entropy = -383.52821714 energy(sigma->0) = -383.49490388
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) :-0.3048828E-02 (-0.9010178E-04)
number of electron 184.0000004 magnetization
augmentation part 6.1483463 magnetization
Broyden mixing:
rms(total) = 0.11666E-01 rms(broyden)= 0.11661E-01
rms(prec ) = 0.13672E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2811
4.2294 2.5852 2.2185 1.0136 1.0136 0.9967 0.9967 1.1969 1.0136 1.0136
0.8089 0.8089 0.4537 0.4537 0.4130
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.57517369
-Hartree energ DENC = -20546.39779493
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22107858
PAW double counting = 18920.82232188 -18776.36267154
entropy T*S EENTRO = 0.05091340
eigenvalues EBANDS = -2138.63202275
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48129609 eV
energy without entropy = -383.53220948 energy(sigma->0) = -383.49826722
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1938138E-02 (-0.2438824E-04)
number of electron 184.0000004 magnetization
augmentation part 6.1483102 magnetization
Broyden mixing:
rms(total) = 0.11055E-01 rms(broyden)= 0.11052E-01
rms(prec ) = 0.12719E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3263
4.3726 2.5731 2.1075 1.7193 1.7193 1.2504 0.9517 0.9517 1.0253 1.0253
0.8306 0.8306 0.4532 0.4532 0.4130 0.5434
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.57517369
-Hartree energ DENC = -20547.19031302
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22235045
PAW double counting = 18923.97272068 -18779.51336294
entropy T*S EENTRO = 0.05106170
eigenvalues EBANDS = -2137.84257037
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48323422 eV
energy without entropy = -383.53429592 energy(sigma->0) = -383.50025479
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 444
total energy-change (2. order) :-0.3896385E-02 (-0.1557504E-03)
number of electron 184.0000004 magnetization
augmentation part 6.1482392 magnetization
Broyden mixing:
rms(total) = 0.11163E-01 rms(broyden)= 0.11132E-01
rms(prec ) = 0.12025E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2907
4.6891 2.6885 2.3121 1.2923 1.2923 1.3608 0.9905 0.9905 1.0130 1.0130
0.8382 0.8382 0.6517 0.6517 0.4534 0.4534 0.4128
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.57517369
-Hartree energ DENC = -20548.21128410
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22242133
PAW double counting = 18930.10995000 -18785.64926061
entropy T*S EENTRO = 0.04999530
eigenvalues EBANDS = -2136.82583181
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48713061 eV
energy without entropy = -383.53712591 energy(sigma->0) = -383.50379571
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1304543E-02 (-0.9285576E-04)
number of electron 184.0000004 magnetization
augmentation part 6.1485503 magnetization
Broyden mixing:
rms(total) = 0.61805E-02 rms(broyden)= 0.61686E-02
rms(prec ) = 0.70061E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3441
5.3070 2.7097 2.2690 1.5422 1.5422 1.3600 1.0795 1.0795 1.0627 1.0627
0.8896 0.8896 0.7830 0.7830 0.4533 0.4533 0.4129 0.5140
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.57517369
-Hartree energ DENC = -20548.99463825
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22248423
PAW double counting = 18927.74919231 -18783.28830366
entropy T*S EENTRO = 0.05045921
eigenvalues EBANDS = -2136.04450827
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48843515 eV
energy without entropy = -383.53889436 energy(sigma->0) = -383.50525489
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) :-0.1796097E-02 (-0.8745830E-04)
number of electron 184.0000004 magnetization
augmentation part 6.1485824 magnetization
Broyden mixing:
rms(total) = 0.87466E-02 rms(broyden)= 0.87349E-02
rms(prec ) = 0.10030E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3682
6.0022 2.9035 2.3888 1.4527 1.4527 1.1330 1.1330 1.2440 1.0943 1.0943
0.9370 0.9370 0.7102 0.7102 0.7412 0.7412 0.4535 0.4535 0.4128
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.57517369
-Hartree energ DENC = -20549.87364105
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22587095
PAW double counting = 18922.58237022 -18778.12050420
entropy T*S EENTRO = 0.05102764
eigenvalues EBANDS = -2135.17223410
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49023125 eV
energy without entropy = -383.54125888 energy(sigma->0) = -383.50724046
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.3393538E-02 (-0.3802892E-04)
number of electron 184.0000004 magnetization
augmentation part 6.1481627 magnetization
Broyden mixing:
rms(total) = 0.50830E-02 rms(broyden)= 0.50761E-02
rms(prec ) = 0.57920E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3648
6.4101 2.9907 2.3974 1.2074 1.2074 1.4474 1.4474 1.0242 1.0242 1.1027
1.0270 1.0270 0.7501 0.7501 0.7708 0.7708 0.4534 0.4534 0.4129 0.6219
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.57517369
-Hartree energ DENC = -20550.67533684
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22502029
PAW double counting = 18927.62493677 -18783.16332461
entropy T*S EENTRO = 0.05051166
eigenvalues EBANDS = -2134.37231134
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49362479 eV
energy without entropy = -383.54413645 energy(sigma->0) = -383.51046201
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) :-0.1645428E-02 (-0.7871683E-04)
number of electron 184.0000004 magnetization
augmentation part 6.1480491 magnetization
Broyden mixing:
rms(total) = 0.46246E-02 rms(broyden)= 0.45986E-02
rms(prec ) = 0.50837E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3933
6.6570 3.0956 2.3706 1.6905 1.6905 1.2150 1.2150 1.0998 1.0998 1.1757
1.0348 1.0348 0.7812 0.7812 0.8281 0.8281 0.4534 0.4534 0.4129 0.6712
0.6712
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.57517369
-Hartree energ DENC = -20550.95299858
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22346380
PAW double counting = 18929.96865760 -18785.50653466
entropy T*S EENTRO = 0.04988180
eigenvalues EBANDS = -2134.09461946
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49527021 eV
energy without entropy = -383.54515202 energy(sigma->0) = -383.51189748
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1904391E-02 (-0.8849769E-04)
number of electron 184.0000004 magnetization
augmentation part 6.1482127 magnetization
Broyden mixing:
rms(total) = 0.45877E-02 rms(broyden)= 0.45669E-02
rms(prec ) = 0.51408E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4237
7.1651 3.6178 2.3860 2.3860 1.3167 1.3167 1.1983 1.1983 1.0978 1.0978
0.9518 0.9518 1.0007 0.7596 0.7596 0.7708 0.7708 0.4534 0.4534 0.6780
0.4129 0.5769
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.57517369
-Hartree energ DENC = -20551.20988684
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22022059
PAW double counting = 18928.65731679 -18784.19465697
entropy T*S EENTRO = 0.05061827
eigenvalues EBANDS = -2133.83766571
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49717461 eV
energy without entropy = -383.54779287 energy(sigma->0) = -383.51404736
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1346120E-02 (-0.4888551E-04)
number of electron 184.0000004 magnetization
augmentation part 6.1481259 magnetization
Broyden mixing:
rms(total) = 0.32421E-02 rms(broyden)= 0.32202E-02
rms(prec ) = 0.35026E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4225
7.4597 3.6457 2.3495 2.3495 1.3121 1.3121 1.3169 1.3169 1.1661 1.1661
1.0178 1.0178 0.9083 0.7500 0.7500 0.7791 0.7791 0.7076 0.7076 0.4534
0.4534 0.4129 0.5852
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.57517369
-Hartree energ DENC = -20551.38487539
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21744699
PAW double counting = 18932.12623176 -18787.66333338
entropy T*S EENTRO = 0.04994727
eigenvalues EBANDS = -2133.66081726
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49852073 eV
energy without entropy = -383.54846800 energy(sigma->0) = -383.51516982
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.4356689E-03 (-0.8583022E-05)
number of electron 184.0000004 magnetization
augmentation part 6.1481342 magnetization
Broyden mixing:
rms(total) = 0.17504E-02 rms(broyden)= 0.17485E-02
rms(prec ) = 0.19390E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4372
7.6153 4.0131 2.2926 2.2926 1.2694 1.2694 1.4584 1.4584 1.1019 1.1019
1.1435 1.1435 0.9735 0.8752 0.8752 0.8211 0.8211 0.7096 0.7096 0.4534
0.4534 0.6762 0.4129 0.5512
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.57517369
-Hartree energ DENC = -20551.46218539
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21731393
PAW double counting = 18931.39332752 -18786.93040460
entropy T*S EENTRO = 0.05017033
eigenvalues EBANDS = -2133.58405747
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49895639 eV
energy without entropy = -383.54912673 energy(sigma->0) = -383.51567984
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.5737713E-03 (-0.3292567E-05)
number of electron 184.0000004 magnetization
augmentation part 6.1480645 magnetization
Broyden mixing:
rms(total) = 0.83877E-03 rms(broyden)= 0.83248E-03
rms(prec ) = 0.94573E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4762
7.8699 4.5392 2.4940 2.4940 1.2776 1.2776 1.5123 1.5123 1.1218 1.1218
1.1554 1.1554 0.9938 0.9938 0.7211 0.7211 0.9437 0.7765 0.7765 0.7777
0.7777 0.4534 0.4534 0.4129 0.5729
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.57517369
-Hartree energ DENC = -20551.52298686
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21668212
PAW double counting = 18930.92054516 -18786.45787587
entropy T*S EENTRO = 0.05021086
eigenvalues EBANDS = -2133.52298486
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49953017 eV
energy without entropy = -383.54974103 energy(sigma->0) = -383.51626712
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.2675785E-03 (-0.7126232E-06)
number of electron 184.0000004 magnetization
augmentation part 6.1480567 magnetization
Broyden mixing:
rms(total) = 0.67455E-03 rms(broyden)= 0.67433E-03
rms(prec ) = 0.77217E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5188
8.1875 4.8657 2.6310 2.6310 1.8579 1.8579 1.2719 1.2719 1.1178 1.1178
1.1624 1.0543 1.0543 1.0565 1.0565 0.7128 0.7128 0.7988 0.7988 0.8475
0.8475 0.4534 0.4534 0.4129 0.6874 0.5682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.57517369
-Hartree energ DENC = -20551.55627784
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21623185
PAW double counting = 18930.65348072 -18786.19081895
entropy T*S EENTRO = 0.05020038
eigenvalues EBANDS = -2133.48949319
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49979774 eV
energy without entropy = -383.54999812 energy(sigma->0) = -383.51653120
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.2114504E-03 (-0.1466830E-05)
number of electron 184.0000004 magnetization
augmentation part 6.1480416 magnetization
Broyden mixing:
rms(total) = 0.61325E-03 rms(broyden)= 0.60969E-03
rms(prec ) = 0.69114E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5455
8.4028 5.3074 3.1436 2.5193 1.2717 1.2717 1.6212 1.6212 1.5077 1.2708
1.2708 1.0747 1.0747 1.0820 1.0820 0.7138 0.7138 0.8942 0.8707 0.8707
0.7924 0.7924 0.4534 0.4534 0.4129 0.6764 0.5630
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.57517369
-Hartree energ DENC = -20551.59475340
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21607018
PAW double counting = 18930.45246326 -18785.98978175
entropy T*S EENTRO = 0.05010784
eigenvalues EBANDS = -2133.45099461
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50000919 eV
energy without entropy = -383.55011704 energy(sigma->0) = -383.51671181
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1112543E-03 (-0.6082672E-06)
number of electron 184.0000004 magnetization
augmentation part 6.1480438 magnetization
Broyden mixing:
rms(total) = 0.36999E-03 rms(broyden)= 0.36956E-03
rms(prec ) = 0.40596E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5633
8.5457 5.7468 3.1831 2.4937 1.2719 1.2719 1.8241 1.6133 1.6133 1.5144
1.0795 1.0795 1.1688 1.1688 0.7098 0.7098 0.8068 0.8068 0.9780 0.9780
0.8898 0.8898 0.8657 0.4534 0.4534 0.4129 0.6771 0.5653
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.57517369
-Hartree energ DENC = -20551.61489785
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21626413
PAW double counting = 18930.15031856 -18785.68767801
entropy T*S EENTRO = 0.05014943
eigenvalues EBANDS = -2133.43115598
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50012045 eV
energy without entropy = -383.55026988 energy(sigma->0) = -383.51683693
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.4035532E-04 (-0.3125412E-06)
number of electron 184.0000004 magnetization
augmentation part 6.1480347 magnetization
Broyden mixing:
rms(total) = 0.45207E-03 rms(broyden)= 0.45160E-03
rms(prec ) = 0.49561E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5644
8.6444 6.0022 3.2231 2.2787 2.2787 1.2734 1.2734 1.5428 1.5428 1.5991
1.0834 1.0834 1.2225 1.2225 0.7119 0.7119 0.9673 0.9673 0.9843 0.9843
0.7931 0.7931 0.8105 0.8105 0.4534 0.4534 0.4129 0.6808 0.5635
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.57517369
-Hartree energ DENC = -20551.61981638
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21618050
PAW double counting = 18930.33657070 -18785.87397096
entropy T*S EENTRO = 0.05011991
eigenvalues EBANDS = -2133.42612386
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50016080 eV
energy without entropy = -383.55028071 energy(sigma->0) = -383.51686744
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1764694E-04 (-0.1071213E-06)
number of electron 184.0000004 magnetization
augmentation part 6.1480390 magnetization
Broyden mixing:
rms(total) = 0.31336E-03 rms(broyden)= 0.31317E-03
rms(prec ) = 0.34191E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5745
8.6739 6.1124 3.2227 2.4521 2.2729 2.2729 1.6270 1.6270 1.2712 1.2712
1.0752 1.0752 1.0914 1.0914 1.0570 1.0570 0.9929 0.9929 0.7116 0.7116
0.8028 0.8028 0.8339 0.8339 0.4534 0.4534 0.4129 0.7565 0.6619 0.5644
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.57517369
-Hartree energ DENC = -20551.62482733
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21616254
PAW double counting = 18930.41787113 -18785.95526643
entropy T*S EENTRO = 0.05012628
eigenvalues EBANDS = -2133.42112393
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50017845 eV
energy without entropy = -383.55030473 energy(sigma->0) = -383.51688721
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1471993E-04 (-0.1041435E-06)
number of electron 184.0000004 magnetization
augmentation part 6.1480487 magnetization
Broyden mixing:
rms(total) = 0.17528E-03 rms(broyden)= 0.17387E-03
rms(prec ) = 0.18886E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6331
8.7504 6.5901 4.1624 2.7803 2.3383 2.0379 2.0379 1.2710 1.2710 1.4371
1.4371 1.0824 1.0824 1.1841 1.1841 0.7115 0.7115 0.9382 0.9382 0.7965
0.7965 0.4534 0.4534 0.4129 1.0498 0.9407 0.9407 0.7962 0.7962 0.6797
0.5644
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.57517369
-Hartree energ DENC = -20551.63073580
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21614690
PAW double counting = 18930.39129650 -18785.92866452
entropy T*S EENTRO = 0.05014924
eigenvalues EBANDS = -2133.41526478
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50019317 eV
energy without entropy = -383.55034241 energy(sigma->0) = -383.51690958
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1273418E-04 (-0.1287752E-06)
number of electron 184.0000004 magnetization
augmentation part 6.1480541 magnetization
Broyden mixing:
rms(total) = 0.35751E-03 rms(broyden)= 0.35669E-03
rms(prec ) = 0.39667E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6102
8.7807 6.7042 4.1367 2.7918 2.3268 2.0449 2.0449 1.2711 1.2711 1.3549
1.3549 1.0851 1.0851 1.2459 1.1691 1.1691 0.9329 0.9329 0.7116 0.7116
0.9618 0.9618 0.8043 0.8043 0.4534 0.4534 0.4129 0.8047 0.8047 0.6999
0.6750 0.5637
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.57517369
-Hartree energ DENC = -20551.63702297
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21616684
PAW double counting = 18930.24817217 -18785.78552717
entropy T*S EENTRO = 0.05018173
eigenvalues EBANDS = -2133.40905579
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50020591 eV
energy without entropy = -383.55038764 energy(sigma->0) = -383.51693315
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2060049E-05 (-0.4144184E-07)
number of electron 184.0000004 magnetization
augmentation part 6.1480541 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.57517369
-Hartree energ DENC = -20551.63622454
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21612725
PAW double counting = 18930.26613418 -18785.80349040
entropy T*S EENTRO = 0.05017365
eigenvalues EBANDS = -2133.40980739
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50020797 eV
energy without entropy = -383.55038162 energy(sigma->0) = -383.51693252
--------------------------------------------------------------------------------------------------------
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 -57.5860 2 -57.4208 3 -57.9703 4 -57.6530 5 -57.5693
6 -58.0284 7 -93.0667 8 -93.5245 9 -93.0479 10 -92.7852
11 -92.7722 12 -93.1833 13 -93.5806 14 -93.1369 15 -92.8190
16 -92.7915 17 -79.3666 18 -79.7115 19 -80.4347 20 -80.2465
21 -79.5177 22 -79.8179 23 -80.5041 24 -80.2983 25 -71.9769
26 -72.2229 27 -72.2450 28 -71.9384 29 -72.1571 30 -72.3282
31 -41.7035 32 -41.6090 33 -43.4113 34 -41.2195 35 -41.1737
36 -41.2795 37 -41.7677 38 -41.8021 39 -41.7364 40 -44.7566
41 -44.6899 42 -39.7537 43 -39.7346 44 -39.7049 45 -39.7693
46 -39.7216 47 -39.8019 48 -42.9170 49 -42.9356 50 -42.9079
51 -42.9645 52 -41.7729 53 -41.6862 54 -43.5479 55 -41.3887
56 -41.3300 57 -41.4747 58 -41.8216 59 -41.8517 60 -41.8003
61 -44.8275 62 -44.7386 63 -39.9102 64 -39.8471 65 -39.8425
66 -39.8235 67 -39.7387 68 -39.7930 69 -42.9043 70 -42.9041
71 -43.0365 72 -43.0578
E-fermi : -5.1840 XC(G=0): -1.0343 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0658 2.00000
2 -25.0096 2.00000
3 -24.5163 2.00000
4 -24.4524 2.00000
5 -24.1654 2.00000
6 -24.0616 2.00000
7 -23.6569 2.00000
8 -23.5298 2.00000
9 -20.5172 2.00000
10 -20.5128 2.00000
11 -20.3316 2.00000
12 -20.3213 2.00000
13 -19.5487 2.00000
14 -19.5392 2.00000
15 -17.3023 2.00000
16 -17.2305 2.00000
17 -16.8128 2.00000
18 -16.7020 2.00000
19 -16.4084 2.00000
20 -16.2765 2.00000
21 -13.7187 2.00000
22 -13.5943 2.00000
23 -13.3752 2.00000
24 -13.2319 2.00000
25 -12.8108 2.00000
26 -12.7614 2.00000
27 -12.5649 2.00000
28 -12.5138 2.00000
29 -12.2667 2.00000
30 -12.1394 2.00000
31 -11.7080 2.00000
32 -11.6251 2.00000
33 -11.4469 2.00000
34 -11.3459 2.00000
35 -11.3019 2.00000
36 -11.2964 2.00000
37 -10.5658 2.00000
38 -10.5181 2.00000
39 -10.2500 2.00000
40 -10.1776 2.00000
41 -10.0143 2.00000
42 -9.9261 2.00000
43 -9.8579 2.00000
44 -9.7869 2.00000
45 -9.6581 2.00000
46 -9.6368 2.00000
47 -9.5543 2.00000
48 -9.5039 2.00000
49 -9.4534 2.00000
50 -9.3894 2.00000
51 -9.2834 2.00000
52 -9.1889 2.00000
53 -9.1580 2.00000
54 -9.1007 2.00000
55 -9.0809 2.00000
56 -8.9436 2.00000
57 -8.8084 2.00000
58 -8.7195 2.00000
59 -8.6426 2.00000
60 -8.6379 2.00000
61 -8.4762 2.00000
62 -8.4456 2.00000
63 -8.2255 2.00000
64 -8.1869 2.00000
65 -8.1057 2.00000
66 -8.0735 2.00000
67 -7.9276 2.00000
68 -7.9264 2.00000
69 -7.8622 2.00000
70 -7.7923 2.00000
71 -7.5295 2.00000
72 -7.4683 2.00000
73 -7.4344 2.00000
74 -7.3518 2.00000
75 -7.1971 2.00000
76 -7.1075 2.00000
77 -7.0705 2.00000
78 -7.0362 2.00000
79 -6.8814 2.00000
80 -6.8526 2.00000
81 -6.7740 2.00000
82 -6.7324 2.00000
83 -6.7114 2.00000
84 -6.5655 2.00000
85 -6.1000 2.00000
86 -6.0505 2.00000
87 -5.9530 2.00000
88 -5.8942 2.00001
89 -5.3942 2.05931
90 -5.3925 2.05802
91 -5.3430 1.97774
92 -5.3198 1.90492
93 -0.8344 -0.00000
94 -0.7652 -0.00000
95 -0.3723 -0.00000
96 -0.3234 -0.00000
97 -0.2008 -0.00000
98 -0.1084 -0.00000
99 -0.0520 -0.00000
100 -0.0271 -0.00000
101 0.1457 0.00000
102 0.2457 0.00000
103 0.2860 0.00000
104 0.3416 0.00000
105 0.3814 0.00000
106 0.4085 0.00000
107 0.5206 0.00000
108 0.5304 0.00000
109 0.5535 0.00000
110 0.6099 0.00000
111 0.6438 0.00000
112 0.6659 0.00000
113 0.6765 0.00000
114 0.7016 0.00000
115 0.7522 0.00000
116 0.7744 0.00000
117 0.8023 0.00000
118 0.8190 0.00000
119 0.8349 0.00000
120 0.8527 0.00000
121 0.9074 0.00000
122 0.9233 0.00000
123 0.9284 0.00000
124 1.0470 0.00000
125 1.0571 0.00000
126 1.0824 0.00000
127 1.0979 0.00000
128 1.1151 0.00000
129 1.1596 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
10.180 13.537 0.001 0.003 -0.001 -0.004 -0.010 0.003
13.537 17.999 0.002 0.004 -0.001 -0.005 -0.013 0.005
0.001 0.002 -4.316 0.001 -0.003 8.446 -0.003 0.005
0.003 0.004 0.001 -4.314 0.001 -0.003 8.442 -0.002
-0.001 -0.001 -0.003 0.001 -4.310 0.005 -0.002 8.435
-0.004 -0.005 8.446 -0.003 0.005 -18.663 0.005 -0.009
-0.010 -0.013 -0.003 8.442 -0.002 0.005 -18.654 0.003
0.003 0.005 0.005 -0.002 8.435 -0.009 0.003 -18.641
total augmentation occupancy for first ion, spin component: 1
7.249 -3.071 0.101 0.203 -0.038 0.015 0.031 -0.006
-3.071 1.329 -0.076 -0.160 0.036 -0.008 -0.018 0.004
0.101 -0.076 1.591 -0.000 -0.004 0.137 -0.003 0.005
0.203 -0.160 -0.000 1.587 0.001 -0.003 0.131 -0.002
-0.038 0.036 -0.004 0.001 1.599 0.005 -0.002 0.124
0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001
0.031 -0.018 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.006 0.004 0.005 -0.002 0.124 0.001 -0.000 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 5022.44262 3841.48233 5330.63738 626.41085 -454.26408 1362.03357
Hartree 7006.74918 5973.26920 7571.60467 527.16528 -381.99063 1313.85184
E(xc) -723.84567 -724.10925 -723.91648 0.27569 -0.29869 -0.08530
Local -14020.81797-11803.71664-14869.57907 -1145.69624 814.59516 -2677.65177
n-local -65.29445 -62.92064 -64.63486 -0.00817 -0.24714 -1.23367
augment 10.96188 10.19919 10.07589 -0.35970 1.46197 -0.06209
Kinetic 2746.18064 2742.06454 2721.98146 -7.50857 20.69220 3.36994
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.8610263 -10.9685457 -11.0682450 0.2791317 -0.0512066 0.2225227
in kB -1.9334767 -1.9526173 -1.9703657 0.0496909 -0.0091158 0.0396134
external PRESSURE = -1.9521532 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
-----------------------------------------------------------------------------------------------
0.964E+02 -.310E+02 -.107E+03 -.952E+02 0.296E+02 0.103E+03 -.114E+01 0.136E+01 0.329E+01 0.378E-03 -.443E-04 0.567E-04
0.552E+02 0.183E+03 0.276E+02 -.549E+02 -.179E+03 -.273E+02 -.315E+00 -.305E+01 -.263E+00 0.448E-03 0.208E-03 0.158E-03
0.152E+03 0.112E+03 0.248E+02 -.151E+03 -.109E+03 -.246E+02 -.165E+01 -.258E+01 -.251E+00 0.239E-03 0.558E-04 0.343E-04
-.127E+03 -.293E+02 -.105E+03 0.125E+03 0.295E+02 0.102E+03 0.268E+01 -.177E+00 0.257E+01 -.291E-03 0.409E-03 -.291E-03
0.775E+02 -.575E+02 -.915E+02 -.747E+02 0.569E+02 0.903E+02 -.285E+01 0.600E+00 0.124E+01 -.131E-02 0.467E-03 -.997E-03
0.540E+02 -.149E+03 -.632E+02 -.518E+02 0.148E+03 0.620E+02 -.222E+01 0.166E+01 0.124E+01 -.309E-03 -.842E-04 -.832E-04
0.816E+02 0.546E+02 -.179E+01 -.838E+02 -.564E+02 0.160E+00 0.221E+01 0.182E+01 0.162E+01 0.542E-03 0.204E-04 0.186E-03
0.115E+03 0.231E+02 -.216E+02 -.115E+03 -.260E+02 0.232E+02 0.152E+00 0.286E+01 -.164E+01 0.249E-03 -.489E-04 0.301E-04
-.265E+02 -.159E+03 0.262E+02 0.281E+02 0.162E+03 -.274E+02 -.162E+01 -.245E+01 0.123E+01 0.169E-02 -.606E-03 0.252E-03
-.517E+02 0.955E+02 0.756E+02 0.534E+02 -.965E+02 -.765E+02 -.162E+01 0.929E+00 0.883E+00 -.389E-03 0.203E-02 0.351E-03
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0.257E+02 0.598E+02 -.156E+01 -.276E+02 -.619E+02 0.310E+00 0.195E+01 0.205E+01 0.125E+01 0.158E-03 0.210E-03 -.869E-04
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0.857E+02 -.192E+02 -.261E+02 -.925E+02 0.215E+02 0.250E+02 0.674E+01 -.225E+01 0.112E+01 0.131E-03 0.333E-04 -.117E-03
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0.404E+02 -.652E+02 -.102E+02 -.426E+02 0.700E+02 0.943E+01 0.214E+01 -.480E+01 0.792E+00 -.262E-03 -.570E-04 -.190E-03
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0.426E+01 -.354E+02 -.735E+02 -.403E+01 0.359E+02 0.788E+02 -.226E+00 -.558E+00 -.532E+01 -.679E-04 -.989E-05 -.378E-04
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0.374E+02 0.437E+02 -.225E+00 -.400E+02 -.450E+02 0.121E+01 0.263E+01 0.134E+01 -.982E+00 -.171E-03 -.181E-04 -.231E-03
0.705E+01 0.132E+01 0.522E+02 -.759E+01 0.471E+00 -.547E+02 0.540E+00 -.179E+01 0.249E+01 -.159E-03 0.153E-04 -.784E-04
0.374E+02 -.277E+01 -.276E+02 -.398E+02 0.477E+01 0.278E+02 0.231E+01 -.201E+01 -.197E+00 -.842E-03 0.341E-03 -.491E-03
0.186E+02 0.570E+02 -.250E+02 -.197E+02 -.598E+02 0.253E+02 0.110E+01 0.286E+01 -.391E+00 -.532E-03 -.506E-03 -.382E-03
-.282E+02 -.579E+02 -.551E+02 0.296E+02 0.647E+02 0.568E+02 -.133E+01 -.684E+01 -.167E+01 0.445E-03 0.219E-02 0.449E-03
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-.702E+02 0.116E+02 0.648E+02 0.753E+02 -.100E+02 -.696E+02 -.515E+01 -.154E+01 0.478E+01 -.241E-03 -.983E-04 0.123E-03
-.350E+02 0.832E+02 -.331E+02 0.369E+02 -.886E+02 0.374E+02 -.195E+01 0.540E+01 -.432E+01 -.120E-03 0.138E-03 -.308E-03
-----------------------------------------------------------------------------------------------
0.395E+02 -.588E+02 -.317E+02 -.114E-12 -.128E-12 0.568E-13 -.395E+02 0.587E+02 0.317E+02 -.308E-02 0.892E-02 -.209E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.23058 10.56483 4.71035 0.007514 -0.003453 0.001659
7.78909 7.96167 3.97841 -0.002855 -0.011750 0.003884
3.88326 9.14031 3.22931 0.000077 0.001365 -0.002294
19.57591 12.75233 7.47944 0.014278 0.005552 -0.000111
16.68268 11.59861 7.50257 0.006737 -0.002169 0.010378
18.07751 15.49407 7.47772 -0.001605 0.000085 -0.003091
7.84803 9.82496 4.08405 0.010604 -0.007478 -0.006914
4.83014 10.73411 3.49511 0.004675 0.001412 0.005929
10.59298 10.80945 5.22545 0.004144 0.003620 -0.000253
13.26485 9.51732 5.23285 0.002254 0.007596 -0.003137
11.02346 8.46669 7.09056 -0.006324 -0.001213 0.007018
18.39269 11.47564 6.76145 0.003418 0.015151 0.008058
19.50505 14.48475 6.80651 0.003165 0.010834 -0.001697
19.30014 8.42331 6.70787 -0.001997 -0.007948 -0.013303
17.35316 6.39487 5.65143 -0.015277 -0.003114 -0.026263
17.19926 7.31239 8.57622 -0.014310 -0.019473 -0.023060
8.22480 10.48465 2.61599 0.005224 -0.007836 -0.014960
9.04952 10.23023 5.14649 -0.026796 -0.005839 -0.005490
5.56590 11.25091 2.08126 -0.006864 0.000401 0.000964
3.77063 11.95688 3.90080 0.002804 0.002329 0.001506
18.31834 11.64155 5.11612 -0.007241 0.009611 0.015979
18.98421 9.98145 7.12532 0.009576 -0.008058 -0.000592
19.37944 14.26899 5.14904 0.006934 -0.004475 0.001063
20.93304 15.31249 7.04172 0.006103 0.010393 0.006028
11.63456 9.55107 5.84945 -0.003908 -0.007383 0.003751
10.14909 9.22229 8.37189 -0.009270 -0.001255 -0.004429
13.91963 11.11283 5.32234 0.001200 0.027765 -0.010692
17.94014 7.37844 6.97823 0.002680 0.022254 0.033732
18.25485 7.68762 9.87865 0.085787 0.020408 0.061470
18.40293 5.14022 5.09027 -0.027388 0.026431 -0.004992
5.88248 9.99238 5.58737 -0.002014 0.003739 0.001483
6.46656 11.58150 5.07243 -0.002149 0.001360 -0.002394
7.46079 10.88963 2.15429 -0.002383 -0.002215 0.000324
7.63456 7.50097 4.96531 -0.006226 -0.005842 0.010873
8.74047 7.58029 3.57727 -0.000072 0.001128 -0.001431
6.98606 7.61948 3.30797 -0.003915 0.003104 -0.001828
3.08795 9.26479 2.47841 -0.000088 0.000755 -0.000795
3.41701 8.78579 4.16225 -0.001702 0.003998 -0.003483
4.55546 8.34409 2.87528 -0.004696 -0.002985 -0.001320
5.00984 11.71299 1.43415 -0.000932 0.002675 -0.002425
2.91851 11.70987 4.29073 0.000911 -0.004654 0.000513
11.08414 11.20895 3.87792 0.008893 0.007782 -0.008861
10.55839 11.98608 6.14050 -0.000768 0.008160 0.011357
13.98787 8.47268 6.02340 0.003345 -0.009095 -0.001162
13.33048 9.17138 3.78270 -0.010054 -0.019694 -0.022477
10.07935 7.48380 6.48637 -0.001437 -0.003130 -0.003692
12.20744 7.78143 7.67951 0.001647 -0.001112 -0.001232
9.20068 9.55256 8.20753 0.000287 -0.006508 -0.005306
10.62852 9.83111 9.03131 0.003413 0.004549 0.003890
14.61257 11.41191 4.63950 0.001096 -0.015859 -0.030461
14.09452 11.55773 6.22032 -0.038896 -0.001255 0.004506
19.45174 12.78254 8.57566 0.001940 0.000599 -0.002651
20.59788 12.37759 7.29256 0.013228 0.005644 -0.001099
18.69100 12.48754 4.78842 -0.005771 -0.008516 0.002262
16.68362 11.40058 8.58451 0.016362 0.009636 0.013932
16.02628 10.85649 7.02449 0.010936 -0.015790 0.014878
16.24641 12.59608 7.33564 0.005398 -0.003435 0.007145
18.05409 16.50242 7.03634 0.002636 0.002283 0.001294
18.13840 15.60468 8.57199 0.003814 0.002163 -0.005042
17.11521 15.01127 7.24991 -0.001011 -0.000899 0.001112
19.61657 15.01774 4.57936 0.002932 0.000479 -0.000164
20.94325 16.01341 7.71105 -0.000727 -0.000726 -0.001934
19.64571 8.32185 5.25574 -0.000717 0.003332 0.012946
20.47571 8.01562 7.52915 0.005696 -0.000953 0.006710
16.09968 5.75548 6.14372 -0.001603 0.001065 0.002065
17.10775 7.25179 4.45759 -0.000446 0.001283 0.000004
16.08287 8.30003 8.67058 0.001530 -0.009384 -0.002148
16.68437 5.92275 8.75206 0.005388 0.006181 -0.004276
18.45307 8.66006 10.10401 -0.017342 -0.035251 -0.015084
19.06722 7.10631 10.07762 -0.052479 0.028930 -0.015500
19.14112 5.36236 4.42676 0.005752 -0.000393 -0.010636
18.68885 4.38515 5.70863 0.006887 -0.024914 0.009969
-----------------------------------------------------------------------------------
total drift: 0.020559 -0.035802 0.014860
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.5002079651 eV
energy without entropy= -383.5503816193 energy(sigma->0) = -383.51693252
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.672 1.492 0.013 2.176
2 0.672 1.505 0.017 2.194
3 0.672 1.504 0.017 2.193
4 0.672 1.493 0.013 2.178
5 0.673 1.506 0.017 2.196
6 0.672 1.504 0.017 2.193
7 0.667 0.960 0.333 1.960
8 0.672 0.958 0.317 1.948
9 0.677 0.962 0.266 1.906
10 0.679 0.985 0.239 1.902
11 0.679 0.981 0.235 1.895
12 0.666 0.961 0.336 1.962
13 0.672 0.959 0.318 1.949
14 0.673 0.966 0.275 1.914
15 0.679 0.982 0.236 1.896
16 0.679 0.979 0.237 1.896
17 1.244 2.950 0.010 4.204
18 1.236 2.971 0.005 4.211
19 1.242 2.953 0.010 4.205
20 1.245 2.944 0.010 4.199
21 1.244 2.948 0.010 4.202
22 1.234 2.978 0.005 4.216
23 1.242 2.953 0.010 4.204
24 1.245 2.944 0.010 4.199
25 0.974 2.195 0.006 3.174
26 0.964 2.234 0.014 3.212
27 0.964 2.235 0.014 3.213
28 0.975 2.195 0.006 3.176
29 0.961 2.241 0.014 3.216
30 0.964 2.232 0.014 3.210
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.148 0.006 0.000 0.154
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.164
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.154 0.006 0.000 0.160
41 0.155 0.006 0.000 0.161
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.151 0.001 0.000 0.152
45 0.152 0.001 0.000 0.152
46 0.152 0.001 0.000 0.153
47 0.152 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.160 0.004 0.000 0.164
51 0.161 0.004 0.000 0.165
52 0.159 0.002 0.000 0.162
53 0.158 0.002 0.000 0.161
54 0.148 0.006 0.000 0.154
55 0.162 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 0.164
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.152
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.152
68 0.152 0.001 0.000 0.152
69 0.161 0.004 0.000 0.165
70 0.161 0.004 0.000 0.165
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.166
--------------------------------------------------
tot 33.10 55.78 3.03 91.91
total amount of memory used by VASP MPI-rank0 563006. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7974. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 730.085
User time (sec): 650.695
System time (sec): 79.390
Elapsed time (sec): 731.968
Maximum memory used (kb): 1315844.
Average memory used (kb): N/A
Minor page faults: 462243
Major page faults: 0
Voluntary context switches: 13355