./iterations/neb0_image07_iter27_OUTCAR.out output for 42: 3.3A-->1.3A 712(amd-3) Si-CH3H...HO-Si two dimer closed (TSS for CH3...OH)
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 02:15:07
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.11 0.73 0.75 0.32
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.369 0.576 0.412- 32 1.10 31 1.10 8 1.85 7 1.87
2 0.365 0.464 0.557- 36 1.10 34 1.10 35 1.10 7 1.87
3 0.459 0.502 0.393- 37 1.09 39 1.10 38 1.10 8 1.89
4 0.623 0.617 0.351- 52 1.10 53 1.11 13 1.86 12 1.88
5 0.589 0.522 0.504- 57 1.10 56 1.10 55 1.10 12 1.87
6 0.634 0.722 0.505- 59 1.10 60 1.10 58 1.10 13 1.87
7 0.346 0.549 0.522- 18 1.65 17 1.66 2 1.87 1 1.87
8 0.431 0.585 0.408- 20 1.67 19 1.69 1 1.85 3 1.89
9 0.241 0.552 0.557- 43 1.49 42 1.50 18 1.64 25 1.74
10 0.199 0.466 0.698- 45 1.49 44 1.49 27 1.73 25 1.75
11 0.222 0.407 0.516- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.580 0.555 0.389- 22 1.64 21 1.66 5 1.87 4 1.88
13 0.616 0.705 0.388- 24 1.66 23 1.69 4 1.86 6 1.87
14 0.572 0.430 0.249- 64 1.49 63 1.49 22 1.65 28 1.73
15 0.541 0.295 0.315- 66 1.49 65 1.49 30 1.72 28 1.76
16 0.639 0.326 0.317- 67 1.49 68 1.49 29 1.72 28 1.75
17 0.360 0.606 0.598- 33 0.98 7 1.66
18 0.291 0.548 0.515- 9 1.64 7 1.65
19 0.444 0.621 0.506- 40 0.97 8 1.69
20 0.443 0.638 0.325- 41 0.97 8 1.67
21 0.532 0.597 0.384- 54 1.00 12 1.66
22 0.579 0.490 0.322- 12 1.64 14 1.65
23 0.561 0.721 0.376- 61 0.97 13 1.69
24 0.643 0.755 0.318- 62 0.97 13 1.66
25 0.221 0.474 0.591- 9 1.74 10 1.75 11 1.76
26 0.216 0.428 0.405- 49 1.02 48 1.02 11 1.72
27 0.148 0.505 0.718- 51 1.02 50 1.02 10 1.73
28 0.585 0.351 0.292- 14 1.73 16 1.75 15 1.76
29 0.680 0.372 0.266- 69 1.02 70 1.02 16 1.72
30 0.517 0.252 0.228- 71 1.01 72 1.01 15 1.72
31 0.360 0.540 0.359- 1 1.10
32 0.354 0.625 0.395- 1 1.10
33 0.389 0.625 0.589- 17 0.98
34 0.357 0.426 0.508- 2 1.10
35 0.350 0.450 0.621- 2 1.10
36 0.402 0.463 0.567- 2 1.10
37 0.495 0.511 0.390- 3 1.09
38 0.450 0.479 0.329- 3 1.10
39 0.453 0.467 0.448- 3 1.10
40 0.475 0.635 0.513- 19 0.97
41 0.474 0.638 0.308- 20 0.97
42 0.239 0.596 0.637- 9 1.50
43 0.212 0.580 0.485- 9 1.49
44 0.192 0.393 0.713- 10 1.49
45 0.230 0.495 0.764- 10 1.49
46 0.265 0.370 0.521- 11 1.49
47 0.184 0.362 0.542- 11 1.49
48 0.243 0.442 0.369- 26 1.02
49 0.188 0.451 0.383- 26 1.02
50 0.148 0.554 0.733- 27 1.02
51 0.120 0.491 0.685- 27 1.02
52 0.657 0.599 0.369- 4 1.10
53 0.621 0.617 0.277- 4 1.11
54 0.537 0.647 0.379- 21 1.00
55 0.621 0.495 0.508- 5 1.10
56 0.563 0.487 0.523- 5 1.10
57 0.590 0.563 0.553- 5 1.10
58 0.628 0.775 0.523- 6 1.10
59 0.669 0.711 0.514- 6 1.10
60 0.615 0.692 0.553- 6 1.10
61 0.550 0.767 0.373- 23 0.97
62 0.661 0.790 0.343- 24 0.97
63 0.525 0.427 0.220- 14 1.49
64 0.602 0.445 0.171- 14 1.49
65 0.561 0.244 0.376- 15 1.49
66 0.504 0.333 0.359- 15 1.49
67 0.649 0.332 0.414- 16 1.49
68 0.643 0.254 0.289- 16 1.49
69 0.694 0.413 0.296- 29 1.02
70 0.683 0.375 0.198- 29 1.02
71 0.495 0.275 0.187- 30 1.01
72 0.535 0.216 0.194- 30 1.01
LATTYP: Found a simple orthorhombic cell.
ALAT = 15.0000000000
B/A-ratio = 1.3333333333
C/A-ratio = 2.0000000000
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, -15.0000000000)
A2 = ( 0.0000000000, 20.0000000000, 0.0000000000)
A3 = ( 30.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 9000.0000
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
position of ions in fractional coordinates (direct lattice)
0.369213420 0.576147380 0.411905880
0.365300260 0.464190560 0.557045570
0.459200440 0.502154430 0.392918530
0.623065140 0.616960880 0.350973270
0.589486360 0.522072530 0.503750030
0.633599740 0.722151600 0.505193540
0.346333220 0.549427850 0.522359930
0.430689150 0.585425060 0.407612520
0.241081210 0.552174170 0.556586240
0.198928680 0.465896910 0.698065280
0.221899140 0.406564650 0.515617550
0.579812840 0.555379120 0.388780270
0.616047760 0.705289240 0.387954530
0.572345240 0.429527890 0.248947480
0.541181820 0.294910070 0.315352330
0.639412180 0.325810950 0.317008560
0.359585400 0.606092100 0.598470880
0.291472460 0.547847640 0.515294650
0.443993390 0.621483300 0.505683160
0.442999310 0.638377750 0.325408060
0.532239150 0.597484290 0.383687960
0.578952020 0.490468600 0.321581990
0.561100720 0.721022360 0.376440470
0.643245460 0.754687510 0.317932050
0.221427400 0.474237650 0.590719350
0.215825460 0.427716880 0.405218630
0.148473990 0.504779450 0.718436420
0.584871320 0.351235580 0.291834620
0.680434580 0.372002260 0.265871840
0.517381330 0.251792780 0.228046790
0.359761550 0.540328160 0.359480570
0.354083180 0.624591870 0.394693760
0.389455670 0.624537920 0.588578350
0.356664610 0.425599650 0.507709160
0.349579950 0.450374410 0.620751430
0.401609280 0.462962670 0.567004930
0.494885160 0.511028470 0.390251150
0.449965780 0.478696130 0.329279080
0.452773230 0.467233640 0.447812040
0.474916070 0.634900030 0.512991720
0.474349130 0.638092200 0.308411870
0.239330320 0.596484790 0.636897070
0.212117110 0.580382830 0.484952000
0.192251870 0.392730880 0.712521310
0.230485370 0.495059000 0.764265600
0.265199730 0.369858770 0.521480770
0.184303620 0.361860350 0.542244930
0.242840530 0.442325090 0.369197630
0.187853790 0.451110170 0.383077320
0.147709360 0.554410770 0.733332540
0.120465760 0.491070330 0.684821800
0.656656450 0.599052080 0.369241700
0.620775920 0.617358610 0.277326890
0.536572080 0.646784210 0.379402450
0.621469710 0.495020640 0.507686170
0.562909650 0.486952700 0.523175960
0.590026120 0.562714390 0.553289410
0.628324430 0.774924110 0.523281660
0.669171410 0.710705300 0.514447290
0.614606150 0.691554860 0.552890000
0.550094240 0.766525880 0.373275830
0.661119290 0.790298320 0.342956580
0.524735610 0.427366150 0.220124180
0.601571220 0.445334160 0.171347160
0.561173980 0.244149580 0.376425180
0.504395820 0.332931980 0.358506840
0.648716030 0.331932380 0.414414260
0.643261100 0.254395620 0.288835480
0.693801110 0.412823140 0.296183240
0.683459860 0.374994690 0.198354920
0.495129380 0.274874490 0.187470330
0.534753090 0.216293390 0.194462660
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)
0.36921342 0.57614738 0.41190588
0.36530026 0.46419056 0.55704557
0.45920044 0.50215443 0.39291853
0.62306514 0.61696088 0.35097327
0.58948636 0.52207253 0.50375003
0.63359974 0.72215160 0.50519354
0.34633322 0.54942785 0.52235993
0.43068915 0.58542506 0.40761252
0.24108121 0.55217417 0.55658624
0.19892868 0.46589691 0.69806528
0.22189914 0.40656465 0.51561755
0.57981284 0.55537912 0.38878027
0.61604776 0.70528924 0.38795453
0.57234524 0.42952789 0.24894748
0.54118182 0.29491007 0.31535233
0.63941218 0.32581095 0.31700856
0.35958540 0.60609210 0.59847088
0.29147246 0.54784764 0.51529465
0.44399339 0.62148330 0.50568316
0.44299931 0.63837775 0.32540806
0.53223915 0.59748429 0.38368796
0.57895202 0.49046860 0.32158199
0.56110072 0.72102236 0.37644047
0.64324546 0.75468751 0.31793205
0.22142740 0.47423765 0.59071935
0.21582546 0.42771688 0.40521863
0.14847399 0.50477945 0.71843642
0.58487132 0.35123558 0.29183462
0.68043458 0.37200226 0.26587184
0.51738133 0.25179278 0.22804679
0.35976155 0.54032816 0.35948057
0.35408318 0.62459187 0.39469376
0.38945567 0.62453792 0.58857835
0.35666461 0.42559965 0.50770916
0.34957995 0.45037441 0.62075143
0.40160928 0.46296267 0.56700493
0.49488516 0.51102847 0.39025115
0.44996578 0.47869613 0.32927908
0.45277323 0.46723364 0.44781204
0.47491607 0.63490003 0.51299172
0.47434913 0.63809220 0.30841187
0.23933032 0.59648479 0.63689707
0.21211711 0.58038283 0.48495200
0.19225187 0.39273088 0.71252131
0.23048537 0.49505900 0.76426560
0.26519973 0.36985877 0.52148077
0.18430362 0.36186035 0.54224493
0.24284053 0.44232509 0.36919763
0.18785379 0.45111017 0.38307732
0.14770936 0.55441077 0.73333254
0.12046576 0.49107033 0.68482180
0.65665645 0.59905208 0.36924170
0.62077592 0.61735861 0.27732689
0.53657208 0.64678421 0.37940245
0.62146971 0.49502064 0.50768617
0.56290965 0.48695270 0.52317596
0.59002612 0.56271439 0.55328941
0.62832443 0.77492411 0.52328166
0.66917141 0.71070530 0.51444729
0.61460615 0.69155486 0.55289000
0.55009424 0.76652588 0.37327583
0.66111929 0.79029832 0.34295658
0.52473561 0.42736615 0.22012418
0.60157122 0.44533416 0.17134716
0.56117398 0.24414958 0.37642518
0.50439582 0.33293198 0.35850684
0.64871603 0.33193238 0.41441426
0.64326110 0.25439562 0.28883548
0.69380111 0.41282314 0.29618324
0.68345986 0.37499469 0.19835492
0.49512938 0.27487449 0.18747033
0.53475309 0.21629339 0.19446266
position of ions in cartesian coordinates (Angst):
11.07640260 11.52294760 6.17858820
10.95900780 9.28381120 8.35568355
13.77601320 10.04308860 5.89377795
18.69195420 12.33921760 5.26459905
17.68459080 10.44145060 7.55625045
19.00799220 14.44303200 7.57790310
10.38999660 10.98855700 7.83539895
12.92067450 11.70850120 6.11418780
7.23243630 11.04348340 8.34879360
5.96786040 9.31793820 10.47097920
6.65697420 8.13129300 7.73426325
17.39438520 11.10758240 5.83170405
18.48143280 14.10578480 5.81931795
17.17035720 8.59055780 3.73421220
16.23545460 5.89820140 4.73028495
19.18236540 6.51621900 4.75512840
10.78756200 12.12184200 8.97706320
8.74417380 10.95695280 7.72941975
13.31980170 12.42966600 7.58524740
13.28997930 12.76755500 4.88112090
15.96717450 11.94968580 5.75531940
17.36856060 9.80937200 4.82372985
16.83302160 14.42044720 5.64660705
19.29736380 15.09375020 4.76898075
6.64282200 9.48475300 8.86079025
6.47476380 8.55433760 6.07827945
4.45421970 10.09558900 10.77654630
17.54613960 7.02471160 4.37751930
20.41303740 7.44004520 3.98807760
15.52143990 5.03585560 3.42070185
10.79284650 10.80656320 5.39220855
10.62249540 12.49183740 5.92040640
11.68367010 12.49075840 8.82867525
10.69993830 8.51199300 7.61563740
10.48739850 9.00748820 9.31127145
12.04827840 9.25925340 8.50507395
14.84655480 10.22056940 5.85376725
13.49897340 9.57392260 4.93918620
13.58319690 9.34467280 6.71718060
14.24748210 12.69800060 7.69487580
14.23047390 12.76184400 4.62617805
7.17990960 11.92969580 9.55345605
6.36351330 11.60765660 7.27428000
5.76755610 7.85461760 10.68781965
6.91456110 9.90118000 11.46398400
7.95599190 7.39717540 7.82221155
5.52910860 7.23720700 8.13367395
7.28521590 8.84650180 5.53796445
5.63561370 9.02220340 5.74615980
4.43128080 11.08821540 10.99998810
3.61397280 9.82140660 10.27232700
19.69969350 11.98104160 5.53862550
18.62327760 12.34717220 4.15990335
16.09716240 12.93568420 5.69103675
18.64409130 9.90041280 7.61529255
16.88728950 9.73905400 7.84763940
17.70078360 11.25428780 8.29934115
18.84973290 15.49848220 7.84922490
20.07514230 14.21410600 7.71670935
18.43818450 13.83109720 8.29335000
16.50282720 15.33051760 5.59913745
19.83357870 15.80596640 5.14434870
15.74206830 8.54732300 3.30186270
18.04713660 8.90668320 2.57020740
16.83521940 4.88299160 5.64637770
15.13187460 6.65863960 5.37760260
19.46148090 6.63864760 6.21621390
19.29783300 5.08791240 4.33253220
20.81403330 8.25646280 4.44274860
20.50379580 7.49989380 2.97532380
14.85388140 5.49748980 2.81205495
16.04259270 4.32586780 2.91693990
--------------------------------------------------------------------------------------------------------
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 1508460. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7982. kBytes
fftplans : 324100. kBytes
grid : 807441. kBytes
one-center: 221. kBytes
wavefun : 338716. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 97 NGY = 65 NGZ = 49
(NGX =300 NGY =196 NGZ =160)
gives a total of 308945 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 184.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2392
Maximum index for augmentation-charges 4251 (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 : 306
total energy-change (2. order) : 0.1629455E+04 (-0.4227631E+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 = 16491.09017834
-Hartree energ DENC = -22006.58428189
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.37748001
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02466007
eigenvalues EBANDS = -925.30301575
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1629.45497298 eV
energy without entropy = 1629.43031291 energy(sigma->0) = 1629.44675296
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.1326147E+04 (-0.1247833E+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 = 16491.09017834
-Hartree energ DENC = -22006.58428189
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.37748001
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.06562028
eigenvalues EBANDS = -2251.36016578
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 303.30754259 eV
energy without entropy = 303.37316287 energy(sigma->0) = 303.32941602
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 356
total energy-change (2. order) :-0.6584828E+03 (-0.6518232E+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 = 16491.09017834
-Hartree energ DENC = -22006.58428189
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.37748001
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01897775
eigenvalues EBANDS = -2909.92755737
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -355.17525097 eV
energy without entropy = -355.19422872 energy(sigma->0) = -355.18157689
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.7777772E+02 (-0.7749307E+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 = 16491.09017834
-Hartree energ DENC = -22006.58428189
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.37748001
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03369127
eigenvalues EBANDS = -2987.71998869
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -432.95296877 eV
energy without entropy = -432.98666004 energy(sigma->0) = -432.96419919
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.1769507E+01 (-0.1766279E+01)
number of electron 184.0000031 magnetization
augmentation part 8.2900503 magnetization
Broyden mixing:
rms(total) = 0.42582E+01 rms(broyden)= 0.42556E+01
rms(prec ) = 0.44176E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16491.09017834
-Hartree energ DENC = -22006.58428189
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.37748001
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03398964
eigenvalues EBANDS = -2989.48979400
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.72247571 eV
energy without entropy = -434.75646535 energy(sigma->0) = -434.73380559
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.4580740E+02 (-0.1479097E+02)
number of electron 184.0000027 magnetization
augmentation part 6.4139783 magnetization
Broyden mixing:
rms(total) = 0.20775E+01 rms(broyden)= 0.20767E+01
rms(prec ) = 0.21154E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1550
1.1550
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16491.09017834
-Hartree energ DENC = -22431.00765822
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.58380074
PAW double counting = 10126.28294150 -9980.79163556
entropy T*S EENTRO = 0.04318880
eigenvalues EBANDS = -2539.35759940
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.91507820 eV
energy without entropy = -388.95826700 energy(sigma->0) = -388.92947447
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) : 0.3494913E+01 (-0.1252602E+01)
number of electron 184.0000026 magnetization
augmentation part 6.1152449 magnetization
Broyden mixing:
rms(total) = 0.10358E+01 rms(broyden)= 0.10356E+01
rms(prec ) = 0.10606E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2926
1.2926 1.2926
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16491.09017834
-Hartree energ DENC = -22572.29412239
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.80878324
PAW double counting = 15055.94285096 -14911.20503549
entropy T*S EENTRO = 0.04580669
eigenvalues EBANDS = -2402.05033243
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.42016549 eV
energy without entropy = -385.46597218 energy(sigma->0) = -385.43543439
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1420063E+01 (-0.2122840E+00)
number of electron 184.0000024 magnetization
augmentation part 6.2142128 magnetization
Broyden mixing:
rms(total) = 0.42854E+00 rms(broyden)= 0.42844E+00
rms(prec ) = 0.44926E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4674
2.2520 1.0751 1.0751
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16491.09017834
-Hartree energ DENC = -22644.92127227
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.75398565
PAW double counting = 17272.26128455 -17127.73881214
entropy T*S EENTRO = 0.05101890
eigenvalues EBANDS = -2331.73819151
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.00010289 eV
energy without entropy = -384.05112179 energy(sigma->0) = -384.01710919
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.5397724E+00 (-0.2050772E+00)
number of electron 184.0000025 magnetization
augmentation part 6.1863808 magnetization
Broyden mixing:
rms(total) = 0.12315E+00 rms(broyden)= 0.12292E+00
rms(prec ) = 0.14185E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3091
2.3285 1.0647 1.0647 0.7786
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16491.09017834
-Hartree energ DENC = -22724.82305411
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.83179916
PAW double counting = 18898.53091350 -18754.31482868
entropy T*S EENTRO = 0.02576894
eigenvalues EBANDS = -2255.04281324
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46033048 eV
energy without entropy = -383.48609942 energy(sigma->0) = -383.46892012
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.7171428E-01 (-0.1703505E-01)
number of electron 184.0000025 magnetization
augmentation part 6.1732289 magnetization
Broyden mixing:
rms(total) = 0.86882E-01 rms(broyden)= 0.86808E-01
rms(prec ) = 0.10344E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2492
2.2798 1.2486 0.8476 0.9350 0.9350
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16491.09017834
-Hartree energ DENC = -22743.92849210
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.42936309
PAW double counting = 19029.41988567 -18885.19021294
entropy T*S EENTRO = 0.02415573
eigenvalues EBANDS = -2236.47519959
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38861620 eV
energy without entropy = -383.41277193 energy(sigma->0) = -383.39666811
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.2854721E-01 (-0.8596223E-02)
number of electron 184.0000025 magnetization
augmentation part 6.1712098 magnetization
Broyden mixing:
rms(total) = 0.60833E-01 rms(broyden)= 0.60758E-01
rms(prec ) = 0.76754E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2398
2.1498 1.6972 1.0970 1.0970 0.8063 0.5914
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16491.09017834
-Hartree energ DENC = -22756.41253372
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.61506196
PAW double counting = 19010.18275917 -18865.89306869
entropy T*S EENTRO = 0.02776600
eigenvalues EBANDS = -2224.21193764
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36006899 eV
energy without entropy = -383.38783499 energy(sigma->0) = -383.36932432
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.2419729E-01 (-0.3907073E-02)
number of electron 184.0000025 magnetization
augmentation part 6.1736192 magnetization
Broyden mixing:
rms(total) = 0.37847E-01 rms(broyden)= 0.37783E-01
rms(prec ) = 0.52468E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2649
2.2416 2.2416 1.0826 1.0826 0.8410 0.8410 0.5236
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16491.09017834
-Hartree energ DENC = -22772.00600649
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.86851645
PAW double counting = 18991.05392063 -18846.70843902
entropy T*S EENTRO = 0.03059696
eigenvalues EBANDS = -2208.90634417
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.33587170 eV
energy without entropy = -383.36646866 energy(sigma->0) = -383.34607068
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.1252492E-01 (-0.1630096E-02)
number of electron 184.0000025 magnetization
augmentation part 6.1701899 magnetization
Broyden mixing:
rms(total) = 0.27441E-01 rms(broyden)= 0.27401E-01
rms(prec ) = 0.39230E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3855
2.7043 2.7043 1.0115 1.0115 1.1383 1.1383 0.8964 0.4792
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16491.09017834
-Hartree energ DENC = -22787.38352195
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14969557
PAW double counting = 18992.76686515 -18848.39346458
entropy T*S EENTRO = 0.03387306
eigenvalues EBANDS = -2193.82867796
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.32334678 eV
energy without entropy = -383.35721984 energy(sigma->0) = -383.33463780
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.2749574E-02 (-0.2083700E-02)
number of electron 184.0000025 magnetization
augmentation part 6.1665978 magnetization
Broyden mixing:
rms(total) = 0.23623E-01 rms(broyden)= 0.23538E-01
rms(prec ) = 0.31113E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3899
3.2925 2.5153 1.4032 1.1306 1.1306 0.9254 0.9254 0.7313 0.4548
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16491.09017834
-Hartree energ DENC = -22807.34488617
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.42852682
PAW double counting = 18966.89787881 -18822.49133454
entropy T*S EENTRO = 0.03936371
eigenvalues EBANDS = -2174.18202977
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.32059721 eV
energy without entropy = -383.35996092 energy(sigma->0) = -383.33371844
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.4396687E-02 (-0.1665347E-02)
number of electron 184.0000025 magnetization
augmentation part 6.1643018 magnetization
Broyden mixing:
rms(total) = 0.15770E-01 rms(broyden)= 0.15693E-01
rms(prec ) = 0.21264E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3645
3.6009 2.4673 1.6640 1.1308 1.1308 0.9245 0.9245 0.7612 0.6015 0.4392
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16491.09017834
-Hartree energ DENC = -22816.14049119
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.51887860
PAW double counting = 18956.01711859 -18811.60557673
entropy T*S EENTRO = 0.04338643
eigenvalues EBANDS = -2165.49019352
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.32499389 eV
energy without entropy = -383.36838032 energy(sigma->0) = -383.33945604
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 356
total energy-change (2. order) :-0.7709547E-02 (-0.6799126E-03)
number of electron 184.0000025 magnetization
augmentation part 6.1653347 magnetization
Broyden mixing:
rms(total) = 0.32163E-01 rms(broyden)= 0.32078E-01
rms(prec ) = 0.36051E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2759
3.4844 2.5248 1.5989 1.2337 0.9972 0.9972 0.8263 0.8263 0.4550 0.5456
0.5456
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16491.09017834
-Hartree energ DENC = -22821.34784529
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.54664101
PAW double counting = 18947.63246974 -18803.21627620
entropy T*S EENTRO = 0.04309984
eigenvalues EBANDS = -2160.32267647
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.33270344 eV
energy without entropy = -383.37580328 energy(sigma->0) = -383.34707005
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.1205537E-02 (-0.2223924E-03)
number of electron 184.0000025 magnetization
augmentation part 6.1653214 magnetization
Broyden mixing:
rms(total) = 0.11825E-01 rms(broyden)= 0.11673E-01
rms(prec ) = 0.15758E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2958
3.8070 2.5029 1.6737 0.9311 0.9311 1.0327 1.0327 1.0806 1.0806 0.7281
0.4512 0.2982
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16491.09017834
-Hartree energ DENC = -22822.28351743
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.55118228
PAW double counting = 18947.22341981 -18802.80746226
entropy T*S EENTRO = 0.04521291
eigenvalues EBANDS = -2159.39462822
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.33390898 eV
energy without entropy = -383.37912189 energy(sigma->0) = -383.34897995
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 284
total energy-change (2. order) :-0.8620429E-02 (-0.1599679E-03)
number of electron 184.0000025 magnetization
augmentation part 6.1654298 magnetization
Broyden mixing:
rms(total) = 0.90255E-02 rms(broyden)= 0.90119E-02
rms(prec ) = 0.11713E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3274
4.0570 2.5122 1.6607 1.6607 1.2996 1.0660 1.0660 0.8803 0.8803 0.7535
0.6537 0.4472 0.3186
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16491.09017834
-Hartree energ DENC = -22827.33402186
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.57655739
PAW double counting = 18945.88369247 -18801.46394131
entropy T*S EENTRO = 0.04688632
eigenvalues EBANDS = -2154.38358636
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.34252941 eV
energy without entropy = -383.38941572 energy(sigma->0) = -383.35815818
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) :-0.7247696E-02 (-0.1846479E-03)
number of electron 184.0000025 magnetization
augmentation part 6.1653640 magnetization
Broyden mixing:
rms(total) = 0.10759E-01 rms(broyden)= 0.10742E-01
rms(prec ) = 0.12972E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2398
4.0479 2.5126 1.6598 1.6598 1.3029 1.0623 1.0623 0.8802 0.8802 0.7781
0.6517 0.4472 0.3187 0.0930
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16491.09017834
-Hartree energ DENC = -22830.89519288
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.58914072
PAW double counting = 18946.06203015 -18801.64140954
entropy T*S EENTRO = 0.05008510
eigenvalues EBANDS = -2150.84631459
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.34977710 eV
energy without entropy = -383.39986221 energy(sigma->0) = -383.36647214
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.1436708E-02 (-0.1246588E-03)
number of electron 184.0000025 magnetization
augmentation part 6.1654493 magnetization
Broyden mixing:
rms(total) = 0.10449E-01 rms(broyden)= 0.10445E-01
rms(prec ) = 0.12720E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2082
4.0390 2.5153 1.7110 1.7110 1.2396 1.0602 1.0602 0.8808 0.8808 0.8480
0.6444 0.4469 0.3188 0.3835 0.3835
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16491.09017834
-Hartree energ DENC = -22831.53980279
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.58883284
PAW double counting = 18946.00710050 -18801.58636638
entropy T*S EENTRO = 0.05158696
eigenvalues EBANDS = -2150.20444889
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.35121381 eV
energy without entropy = -383.40280077 energy(sigma->0) = -383.36840947
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.3296650E-03 (-0.8031018E-05)
number of electron 184.0000025 magnetization
augmentation part 6.1654165 magnetization
Broyden mixing:
rms(total) = 0.10270E-01 rms(broyden)= 0.10269E-01
rms(prec ) = 0.12564E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1400
4.0399 2.5160 1.7127 1.7127 1.2373 1.0610 1.0610 0.8812 0.8812 0.8482
0.6446 0.4469 0.3188 0.3618 0.3618 0.1547
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16491.09017834
-Hartree energ DENC = -22831.68923750
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.58869274
PAW double counting = 18946.41877122 -18801.99773234
entropy T*S EENTRO = 0.05184178
eigenvalues EBANDS = -2150.05576332
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.35154348 eV
energy without entropy = -383.40338526 energy(sigma->0) = -383.36882407
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) : 0.5693928E-06 (-0.5062908E-06)
number of electron 184.0000025 magnetization
augmentation part 6.1654165 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16491.09017834
-Hartree energ DENC = -22831.69717640
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.58874600
PAW double counting = 18946.45090993 -18802.02986249
entropy T*S EENTRO = 0.05186666
eigenvalues EBANDS = -2150.04791054
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.35154291 eV
energy without entropy = -383.40340956 energy(sigma->0) = -383.36883179
--------------------------------------------------------------------------------------------------------
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 -57.0903 2 -57.1922 3 -57.1547 4 -58.0439 5 -57.9132
6 -58.3912 7 -92.8092 8 -92.8855 9 -93.1366 10 -92.9759
11 -92.9507 12 -93.6194 13 -94.0140 14 -93.4465 15 -93.0496
16 -93.1736 17 -79.0949 18 -79.6767 19 -79.8504 20 -79.5070
21 -80.0176 22 -80.1645 23 -81.0926 24 -80.6557 25 -72.1576
26 -72.3447 27 -72.5131 28 -72.2053 29 -72.6875 30 -72.3883
31 -41.2812 32 -41.1897 33 -43.2132 34 -41.0332 35 -40.9988
36 -41.0565 37 -41.0670 38 -41.0553 39 -41.0761 40 -44.1947
41 -43.8153 42 -39.8935 43 -39.8034 44 -39.9753 45 -39.9642
46 -39.8893 47 -39.9591 48 -43.0379 49 -43.0675 50 -43.1720
51 -43.1966 52 -42.1286 53 -42.0767 54 -43.8478 55 -41.6834
56 -41.6322 57 -41.7325 58 -42.2097 59 -42.1844 60 -42.1644
61 -45.3747 62 -45.0935 63 -40.1892 64 -40.1487 65 -40.1211
66 -40.0954 67 -40.1183 68 -40.1157 69 -43.4226 70 -43.3740
71 -43.1233 72 -43.1432
E-fermi : -5.3579 XC(G=0): -1.1751 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.6097 2.00000
2 -24.9860 2.00000
3 -24.5859 2.00000
4 -24.3408 2.00000
5 -24.0429 2.00000
6 -23.9314 2.00000
7 -23.7548 2.00000
8 -23.3658 2.00000
9 -20.8443 2.00000
10 -20.6741 2.00000
11 -20.5494 2.00000
12 -20.4912 2.00000
13 -19.8290 2.00000
14 -19.7107 2.00000
15 -17.6775 2.00000
16 -17.1629 2.00000
17 -16.7636 2.00000
18 -16.7291 2.00000
19 -16.2226 2.00000
20 -15.9247 2.00000
21 -14.2985 2.00000
22 -13.8649 2.00000
23 -13.4983 2.00000
24 -13.1912 2.00000
25 -13.0306 2.00000
26 -12.9101 2.00000
27 -12.7538 2.00000
28 -12.6432 2.00000
29 -12.2230 2.00000
30 -12.1637 2.00000
31 -11.8169 2.00000
32 -11.7197 2.00000
33 -11.6055 2.00000
34 -11.5597 2.00000
35 -11.4630 2.00000
36 -11.4371 2.00000
37 -10.9883 2.00000
38 -10.6379 2.00000
39 -10.4909 2.00000
40 -10.4474 2.00000
41 -10.2696 2.00000
42 -10.1700 2.00000
43 -9.9032 2.00000
44 -9.8354 2.00000
45 -9.7699 2.00000
46 -9.7408 2.00000
47 -9.6684 2.00000
48 -9.6015 2.00000
49 -9.5253 2.00000
50 -9.5005 2.00000
51 -9.3182 2.00000
52 -9.2420 2.00000
53 -9.1915 2.00000
54 -9.0833 2.00000
55 -8.9700 2.00000
56 -8.8997 2.00000
57 -8.8357 2.00000
58 -8.8098 2.00000
59 -8.6259 2.00000
60 -8.5654 2.00000
61 -8.5301 2.00000
62 -8.5066 2.00000
63 -8.4853 2.00000
64 -8.3738 2.00000
65 -8.2783 2.00000
66 -8.2047 2.00000
67 -8.0322 2.00000
68 -7.8556 2.00000
69 -7.8417 2.00000
70 -7.6608 2.00000
71 -7.6339 2.00000
72 -7.5041 2.00000
73 -7.4502 2.00000
74 -7.3709 2.00000
75 -7.2996 2.00000
76 -7.2502 2.00000
77 -7.2282 2.00000
78 -7.1969 2.00000
79 -7.0476 2.00000
80 -6.8843 2.00000
81 -6.7447 2.00000
82 -6.5573 2.00000
83 -6.4503 2.00000
84 -6.4183 2.00000
85 -6.2786 2.00000
86 -6.2370 2.00000
87 -6.1823 2.00000
88 -5.8114 2.00614
89 -5.6577 2.05539
90 -5.5581 2.05044
91 -5.5329 2.01363
92 -5.4859 1.87441
93 -1.1445 -0.00000
94 -0.6334 -0.00000
95 -0.4717 -0.00000
96 -0.4032 -0.00000
97 -0.3227 -0.00000
98 -0.2575 -0.00000
99 -0.1511 -0.00000
100 0.0523 0.00000
101 0.0726 0.00000
102 0.0860 0.00000
103 0.1467 0.00000
104 0.2027 0.00000
105 0.2542 0.00000
106 0.2837 0.00000
107 0.3477 0.00000
108 0.3674 0.00000
109 0.4307 0.00000
110 0.4675 0.00000
111 0.4836 0.00000
112 0.5020 0.00000
113 0.5363 0.00000
114 0.5634 0.00000
115 0.6156 0.00000
116 0.6314 0.00000
117 0.6659 0.00000
118 0.6852 0.00000
119 0.7267 0.00000
120 0.7480 0.00000
121 0.7826 0.00000
122 0.7914 0.00000
123 0.8606 0.00000
124 0.8878 0.00000
125 0.8984 0.00000
126 0.9356 0.00000
127 0.9528 0.00000
128 0.9807 0.00000
129 1.0028 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
10.150 13.497 0.001 -0.003 -0.001 -0.002 0.010 0.005
13.497 17.946 0.001 -0.004 -0.002 -0.002 0.013 0.006
0.001 0.001 -4.290 -0.002 0.001 8.395 0.004 -0.003
-0.003 -0.004 -0.002 -4.286 -0.002 0.004 8.386 0.004
-0.001 -0.002 0.001 -0.002 -4.283 -0.003 0.004 8.382
-0.002 -0.002 8.395 0.004 -0.003 -18.559 -0.008 0.005
0.010 0.013 0.004 8.386 0.004 -0.008 -18.543 -0.007
0.005 0.006 -0.003 0.004 8.382 0.005 -0.007 -18.535
total augmentation occupancy for first ion, spin component: 1
7.346 -3.126 0.054 -0.173 -0.094 0.008 -0.027 -0.015
-3.126 1.356 -0.039 0.140 0.073 -0.004 0.015 0.008
0.054 -0.039 1.599 -0.005 0.001 0.141 0.004 -0.003
-0.173 0.140 -0.005 1.607 -0.015 0.004 0.131 0.003
-0.094 0.073 0.001 -0.015 1.614 -0.003 0.003 0.127
0.008 -0.004 0.141 0.004 -0.003 0.012 0.001 -0.000
-0.027 0.015 0.004 0.131 0.003 0.001 0.011 0.000
-0.015 0.008 -0.003 0.003 0.127 -0.000 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 4534.48039 5916.40022 6040.19725 1558.03182 982.43659 -2204.29673
Hartree 6281.73716 7978.71139 8580.10188 1297.13693 812.53761 -2021.29650
E(xc) -723.27555 -723.97501 -725.31620 0.75188 0.40701 -0.21277
Local -12750.73905-15872.31968-16655.79253 -2829.29360 -1767.28516 4229.56521
n-local -66.22738 -62.56504 -66.74484 0.38280 0.34593 0.44884
augment 8.33376 9.74145 13.54538 -1.32447 -1.12664 -0.06898
Kinetic 2695.55713 2729.57708 2789.78535 -23.30089 -27.72537 -4.28877
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.3708040 -11.6668454 -11.4609755 2.3844547 -0.4100148 -0.1496937
in kB -1.3121483 -2.0769284 -2.0402795 0.4244799 -0.0729907 -0.0266484
external PRESSURE = -1.8097854 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
-----------------------------------------------------------------------------------------------
0.122E+03 -.358E+02 0.113E+03 -.121E+03 0.352E+02 -.110E+03 -.141E+01 0.584E+00 -.303E+01 0.555E-02 0.536E-04 -.104E+00
0.419E+01 0.155E+03 -.788E+02 -.535E+01 -.151E+03 0.778E+02 0.110E+01 -.303E+01 0.941E+00 0.330E-02 -.130E+00 0.294E-01
0.449E+02 0.135E+03 0.298E+02 -.461E+02 -.132E+03 -.292E+02 0.901E+00 -.251E+01 -.476E+00 0.771E-01 -.560E-01 -.472E-01
-.199E+03 -.150E+02 0.566E+02 0.197E+03 0.150E+02 -.544E+02 0.264E+01 -.366E-01 -.220E+01 0.254E-01 0.103E-01 -.361E-02
-.114E+03 0.622E+02 -.176E+03 0.113E+03 -.614E+02 0.174E+03 0.658E+00 -.744E+00 0.272E+01 0.378E-01 -.148E-01 0.131E-01
-.132E+03 -.980E+02 -.140E+03 0.131E+03 0.973E+02 0.138E+03 0.925E+00 0.651E+00 0.257E+01 0.256E-01 0.202E-01 0.120E-01
0.385E+02 0.255E+02 -.376E+01 -.346E+02 -.265E+02 0.333E+01 -.362E+01 0.106E+01 0.491E+00 -.709E-01 -.499E-01 -.247E-01
0.759E+02 0.120E+02 0.482E+02 -.776E+02 -.149E+02 -.493E+02 0.167E+01 0.279E+01 0.108E+01 0.811E-01 0.353E-02 -.559E-01
0.176E+03 -.140E+03 -.231E+02 -.178E+03 0.142E+03 0.239E+02 0.220E+01 -.205E+01 -.870E+00 -.110E+00 -.284E-01 0.401E-02
0.636E+02 0.705E+02 -.137E+03 -.631E+02 -.714E+02 0.140E+03 -.404E+00 0.930E+00 -.228E+01 -.258E-01 -.312E-01 0.175E-01
0.921E+02 0.178E+03 0.920E+00 -.919E+02 -.180E+03 -.194E+01 -.711E-01 0.212E+01 0.108E+01 -.554E-01 -.398E-01 -.386E-01
-.139E+03 0.115E+02 -.448E+02 0.141E+03 -.922E+01 0.478E+02 -.168E+01 -.242E+01 -.293E+01 0.416E-01 -.124E-01 -.826E-02
-.140E+03 -.776E+02 -.326E+02 0.143E+03 0.762E+02 0.348E+02 -.282E+01 0.134E+01 -.225E+01 0.326E-01 0.263E-01 0.318E-03
-.118E+02 0.445E+02 0.187E+03 0.105E+02 -.459E+02 -.191E+03 0.129E+01 0.146E+01 0.377E+01 0.545E-03 -.896E-01 -.144E-01
0.369E+02 0.136E+03 -.691E+02 -.386E+02 -.137E+03 0.708E+02 0.173E+01 0.115E+01 -.169E+01 -.362E-01 -.865E-01 -.137E+00
-.143E+03 0.157E+03 -.507E+02 0.144E+03 -.158E+03 0.517E+02 -.169E+01 0.986E+00 -.101E+01 -.632E-01 -.155E-01 -.157E-01
0.932E+02 -.205E+03 -.281E+03 -.120E+03 0.212E+03 0.307E+03 0.264E+02 -.725E+01 -.267E+02 -.406E-01 0.480E-01 0.949E-01
0.177E+03 -.672E+02 0.650E+02 -.177E+03 0.657E+02 -.795E+02 0.699E+00 0.162E+01 0.145E+02 -.213E+00 -.683E-01 -.198E-01
0.688E+01 -.181E+03 -.234E+03 -.365E+02 0.183E+03 0.253E+03 0.295E+02 -.189E+01 -.190E+02 0.149E+00 0.406E-01 -.169E-01
0.146E+03 -.239E+03 0.265E+03 -.177E+03 0.259E+03 -.277E+03 0.309E+02 -.196E+02 0.123E+02 0.816E-01 0.504E-01 -.945E-01
0.389E+02 -.521E+02 0.196E+02 -.683E+02 0.337E+02 -.184E+02 0.293E+02 0.186E+02 -.108E+01 0.105E+00 -.575E-02 -.267E-01
-.127E+03 0.749E+02 0.998E+02 0.131E+03 -.768E+02 -.983E+02 -.345E+01 0.207E+01 -.151E+01 0.308E-01 -.817E-01 -.286E-01
0.661E+02 -.265E+03 0.357E+02 -.787E+02 0.237E+03 -.376E+02 0.126E+02 0.283E+02 0.187E+01 0.693E-01 0.451E-01 -.117E-01
-.232E+03 -.214E+03 0.193E+03 0.226E+03 0.203E+03 -.229E+03 0.639E+01 0.113E+02 0.361E+02 0.311E-01 0.362E-01 -.186E-01
0.134E+03 0.515E+02 -.536E+02 -.133E+03 -.525E+02 0.540E+02 -.721E+00 0.919E+00 -.404E+00 -.844E-01 -.585E-01 -.589E-03
0.147E+03 0.103E+03 0.161E+03 -.148E+03 -.117E+03 -.160E+03 0.127E+01 0.148E+02 -.144E+01 -.562E-01 -.537E-01 -.386E-01
0.196E+03 -.205E+02 -.108E+03 -.192E+03 0.115E+02 0.119E+03 -.410E+01 0.905E+01 -.114E+02 -.296E-01 -.757E-02 0.391E-02
-.633E+02 0.134E+03 0.327E+02 0.635E+02 -.135E+03 -.333E+02 -.128E+00 0.942E+00 0.645E+00 -.770E-01 -.970E-01 -.574E-01
-.253E+03 0.623E+02 0.568E+02 0.257E+03 -.735E+02 -.517E+02 -.309E+01 0.114E+02 -.517E+01 -.328E-01 -.268E-01 -.496E-02
0.739E+02 0.176E+03 0.785E+02 -.793E+02 -.180E+03 -.655E+02 0.551E+01 0.437E+01 -.128E+02 -.249E-01 -.370E-01 0.217E-01
0.422E+02 0.357E+02 0.711E+02 -.437E+02 -.391E+02 -.749E+02 0.140E+01 0.341E+01 0.380E+01 -.104E-01 -.173E-01 -.340E-01
0.544E+02 -.725E+02 0.392E+02 -.567E+02 0.772E+02 -.405E+02 0.220E+01 -.469E+01 0.129E+01 -.126E-01 0.207E-01 -.257E-01
-.582E+02 -.646E+02 -.352E+02 0.654E+02 0.677E+02 0.342E+02 -.732E+01 -.315E+01 0.106E+01 0.370E-01 0.238E-01 0.109E-01
0.162E+02 0.758E+02 0.280E+02 -.175E+02 -.796E+02 -.315E+02 0.126E+01 0.380E+01 0.358E+01 -.104E-01 -.360E-01 -.124E-01
0.205E+02 0.452E+02 -.708E+02 -.227E+02 -.466E+02 0.754E+02 0.228E+01 0.137E+01 -.467E+01 -.125E-01 -.285E-01 0.265E-01
-.487E+02 0.373E+02 -.343E+02 0.540E+02 -.374E+02 0.351E+02 -.531E+01 0.151E+00 -.769E+00 0.250E-01 -.243E-01 0.109E-01
-.292E+02 0.276E+02 0.150E+01 0.348E+02 -.267E+02 -.174E+01 -.555E+01 -.101E+01 0.246E+00 0.235E-01 -.950E-02 -.891E-02
0.291E+02 0.493E+02 0.650E+02 -.306E+02 -.517E+02 -.696E+02 0.128E+01 0.231E+01 0.468E+01 0.125E-01 -.186E-01 -.212E-01
0.102E+02 0.674E+02 -.424E+02 -.113E+02 -.709E+02 0.464E+02 0.891E+00 0.347E+01 -.405E+01 0.189E-01 -.202E-01 -.442E-02
-.786E+02 -.526E+02 -.517E+02 0.864E+02 0.549E+02 0.527E+02 -.782E+01 -.234E+01 -.110E+01 0.291E-01 0.964E-02 0.339E-02
-.576E+02 -.339E+02 0.676E+02 0.653E+02 0.339E+02 -.699E+02 -.784E+01 -.686E-01 0.229E+01 0.168E-01 0.563E-02 -.146E-01
0.271E+02 -.498E+02 -.382E+02 -.271E+02 0.516E+02 0.407E+02 0.547E-01 -.186E+01 -.245E+01 -.230E-01 -.145E-02 0.792E-02
0.549E+02 -.404E+02 0.318E+02 -.566E+02 0.415E+02 -.340E+02 0.179E+01 -.118E+01 0.223E+01 -.220E-01 -.401E-02 -.613E-02
0.233E+02 0.526E+02 -.279E+02 -.237E+02 -.556E+02 0.283E+02 0.420E+00 0.303E+01 -.498E+00 -.449E-02 -.414E-02 0.121E-02
-.624E+01 -.650E+01 -.516E+02 0.822E+01 0.770E+01 0.537E+02 -.198E+01 -.120E+01 -.209E+01 -.104E-01 -.709E-02 0.875E-02
-.110E+02 0.555E+02 -.215E+01 0.137E+02 -.569E+02 0.235E+01 -.266E+01 0.153E+01 -.189E+00 -.179E-01 -.127E-01 -.599E-02
0.488E+02 0.504E+02 -.471E+01 -.511E+02 -.522E+02 0.551E+01 0.230E+01 0.188E+01 -.801E+00 -.424E-02 -.301E-02 -.521E-02
-.297E+02 -.298E+01 0.686E+02 0.354E+02 0.497E+01 -.725E+02 -.575E+01 -.198E+01 0.388E+01 -.260E-01 -.158E-01 -.283E-02
0.891E+02 -.225E+02 0.491E+02 -.951E+02 0.258E+02 -.515E+02 0.598E+01 -.324E+01 0.241E+01 0.134E-02 -.126E-01 -.223E-02
0.342E+02 -.795E+02 -.320E+02 -.343E+02 0.865E+02 0.337E+02 0.165E+00 -.699E+01 -.169E+01 -.807E-02 0.844E-02 0.486E-02
0.938E+02 0.172E+02 0.232E+02 -.997E+02 -.192E+02 -.267E+02 0.597E+01 0.199E+01 0.348E+01 -.143E-01 -.390E-02 -.539E-02
-.100E+03 0.156E+02 -.674E+01 0.105E+03 -.173E+02 0.792E+01 -.481E+01 0.175E+01 -.127E+01 0.565E-02 0.317E-02 0.138E-03
-.373E+02 -.784E+01 0.843E+02 0.372E+02 0.786E+01 -.895E+02 0.290E+00 -.553E-02 0.526E+01 0.628E-02 0.263E-02 -.271E-02
0.409E+01 -.841E+02 0.980E+01 -.332E+01 0.912E+02 -.103E+02 -.712E+00 -.732E+01 0.472E+00 0.165E-01 0.572E-02 -.382E-02
-.780E+02 0.393E+02 -.393E+02 0.825E+02 -.420E+02 0.397E+02 -.462E+01 0.266E+01 -.331E+00 0.585E-02 -.338E-02 0.518E-02
0.173E+02 0.526E+02 -.563E+02 -.212E+02 -.560E+02 0.577E+02 0.388E+01 0.345E+01 -.146E+01 0.132E-01 -.642E-02 0.415E-02
-.256E+02 -.281E+02 -.780E+02 0.257E+02 0.320E+02 0.817E+02 -.632E-01 -.389E+01 -.365E+01 0.115E-01 -.200E-02 0.731E-02
-.166E+02 -.775E+02 -.414E+02 0.158E+02 0.826E+02 0.429E+02 0.764E+00 -.512E+01 -.140E+01 0.579E-02 0.399E-02 0.232E-02
-.879E+02 -.611E+01 -.334E+02 0.931E+02 0.498E+01 0.342E+02 -.523E+01 0.112E+01 -.742E+00 0.320E-02 0.433E-02 0.296E-02
-.113E+01 0.615E+01 -.716E+02 -.165E+01 -.913E+01 0.751E+02 0.277E+01 0.297E+01 -.356E+01 0.105E-01 0.663E-02 0.307E-02
0.394E+02 -.126E+03 0.924E+01 -.424E+02 0.133E+03 -.972E+01 0.304E+01 -.777E+01 0.464E+00 0.965E-02 0.108E-01 -.207E-02
-.835E+02 -.969E+02 -.178E+02 0.883E+02 0.103E+03 0.208E+02 -.472E+01 -.623E+01 -.301E+01 0.469E-02 0.657E-02 -.212E-02
0.356E+02 0.105E+02 0.460E+02 -.386E+02 -.105E+02 -.469E+02 0.296E+01 0.530E-01 0.907E+00 0.920E-02 -.254E-01 -.707E-02
-.318E+02 -.404E+01 0.643E+02 0.336E+02 0.471E+01 -.667E+02 -.181E+01 -.654E+00 0.242E+01 -.483E-02 -.117E-01 -.294E-02
-.124E+02 0.538E+02 -.349E+02 0.136E+02 -.559E+02 0.368E+02 -.117E+01 0.211E+01 -.190E+01 -.143E-01 0.120E-02 -.261E-01
0.350E+02 0.188E+02 -.232E+02 -.373E+02 -.171E+02 0.246E+02 0.232E+01 -.157E+01 -.138E+01 0.163E-01 -.299E-01 -.278E-01
-.374E+02 0.243E+02 -.495E+02 0.380E+02 -.241E+02 0.525E+02 -.568E+00 -.225E+00 -.301E+01 -.675E-02 -.435E-02 -.386E-02
-.323E+02 0.597E+02 0.876E+01 0.326E+02 -.626E+02 -.961E+01 -.271E+00 0.294E+01 0.847E+00 -.147E-01 -.338E-03 -.287E-02
-.757E+02 -.478E+02 -.250E+02 0.786E+02 0.535E+02 0.282E+02 -.291E+01 -.573E+01 -.325E+01 0.232E-03 -.354E-02 -.107E-02
-.476E+02 0.615E+01 0.873E+02 0.483E+02 -.578E+01 -.944E+02 -.695E+00 -.369E+00 0.713E+01 -.321E-02 -.383E-02 -.354E-02
0.606E+02 -.480E+01 0.608E+02 -.656E+02 0.814E+01 -.652E+02 0.486E+01 -.325E+01 0.430E+01 0.432E-01 -.327E-01 0.349E-01
-.309E+02 0.780E+02 0.504E+02 0.347E+02 -.832E+02 -.540E+02 -.366E+01 0.514E+01 0.354E+01 -.338E-01 0.435E-01 0.314E-01
-----------------------------------------------------------------------------------------------
-.104E+03 -.512E+02 0.783E+01 0.128E-12 0.398E-12 0.355E-13 0.104E+03 0.521E+02 -.721E+01 -.510E-01 -.896E+00 -.639E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.07640 11.52295 6.17859 -0.001459 -0.026906 0.084625
10.95901 9.28381 8.35568 -0.055946 0.038661 -0.009069
13.77601 10.04309 5.89378 -0.208772 0.172413 0.002945
18.69195 12.33922 5.26460 -0.011357 -0.006305 0.026102
17.68459 10.44145 7.55625 0.017113 0.040351 -0.028858
19.00799 14.44303 7.57790 0.022537 0.016304 0.026928
10.39000 10.98856 7.83540 0.130620 0.013236 0.037246
12.92067 11.70850 6.11419 0.106419 -0.142667 -0.055590
7.23244 11.04348 8.34879 0.066206 0.171076 -0.047592
5.96786 9.31794 10.47098 0.036849 -0.038860 0.084851
6.65697 8.13129 7.73426 0.032054 -0.077704 0.019365
17.39439 11.10758 5.83170 0.226239 -0.199426 0.013163
18.48143 14.10578 5.81932 0.103804 -0.028956 -0.040373
17.17036 8.59056 3.73421 0.039204 0.003977 0.071113
16.23545 5.89820 4.73028 -0.003769 -0.024321 -0.081810
19.18237 6.51622 4.75513 -0.034125 0.001691 -0.022290
10.78756 12.12184 8.97706 0.045152 0.006517 -0.013814
8.74417 10.95695 7.72942 -0.233535 -0.016684 0.046367
13.31980 12.42967 7.58525 0.006980 -0.060693 0.090056
13.28998 12.76755 4.88112 0.019690 -0.082139 -0.095476
15.96717 11.94969 5.75532 -0.015879 0.278064 0.000021
17.36856 9.80937 4.82373 -0.056691 0.139289 0.016320
16.83302 14.42045 5.64661 0.105618 0.007028 -0.000188
19.29736 15.09375 4.76898 0.048039 0.059407 -0.065074
6.64282 9.48475 8.86079 -0.029671 -0.076620 -0.001578
6.47476 8.55434 6.07828 0.012532 0.008810 0.001244
4.45422 10.09559 10.77655 -0.002510 0.022232 -0.013253
17.54614 7.02471 4.37752 -0.024920 0.081355 0.009846
20.41304 7.44005 3.98808 0.061123 0.073452 -0.090484
15.52144 5.03586 3.42070 0.055934 0.072564 0.212191
10.79285 10.80656 5.39221 -0.062614 -0.025013 -0.041539
10.62250 12.49184 5.92041 -0.074814 0.058563 -0.018906
11.68367 12.49076 8.82868 -0.064651 -0.037662 0.003164
10.69994 8.51199 7.61564 -0.001924 -0.016977 0.003865
10.48740 9.00749 9.31127 0.001285 -0.013437 -0.004141
12.04828 9.25925 8.50507 0.005745 -0.003064 0.013632
14.84655 10.22057 5.85377 0.080780 -0.135742 0.003878
13.49897 9.57392 4.93919 -0.157685 -0.072170 0.024003
13.58320 9.34467 6.71718 -0.181229 -0.066742 -0.001657
14.24748 12.69800 7.69488 -0.037068 -0.097871 -0.046203
14.23047 12.76184 4.62618 -0.123753 -0.132570 -0.001768
7.17991 11.92970 9.55346 -0.001137 -0.018758 -0.019005
6.36351 11.60766 7.27428 0.011272 -0.016399 0.022092
5.76756 7.85462 10.68782 0.009055 0.035756 -0.016834
6.91456 9.90118 11.46398 -0.013021 -0.004317 -0.029608
7.95599 7.39718 7.82221 -0.031076 0.025309 0.001858
5.52911 7.23721 8.13367 0.003390 0.025809 -0.003839
7.28522 8.84650 5.53796 0.008833 0.001576 -0.009198
5.63561 9.02220 5.74616 -0.029390 0.019963 -0.016302
4.43128 11.08822 10.99999 0.001475 -0.005011 -0.000070
3.61397 9.82141 10.27233 -0.006115 -0.005983 -0.000695
19.69969 11.98104 5.53863 -0.004002 0.091083 -0.091261
18.62328 12.34717 4.15990 0.123847 0.015986 0.050858
16.09716 12.93568 5.69104 0.076387 -0.187057 0.016545
18.64409 9.90041 7.61529 -0.068695 0.039388 0.005089
16.88729 9.73905 7.84764 0.020581 0.034088 -0.041034
17.70078 11.25429 8.29934 0.022454 -0.028647 0.010417
18.84973 15.49848 7.84922 0.002487 0.007370 0.012481
20.07514 14.21411 7.71671 0.022991 -0.000706 0.029403
18.43818 13.83110 8.29335 0.000219 -0.002239 -0.009202
16.50283 15.33052 5.59914 0.025181 0.031169 -0.010951
19.83358 15.80597 5.14435 0.064874 0.101949 0.005496
15.74207 8.54732 3.30186 -0.002793 0.019353 0.015617
18.04714 8.90668 2.57021 -0.002250 0.008682 0.005381
16.83522 4.88299 5.64638 -0.002451 0.000720 0.011157
15.13187 6.65864 5.37760 -0.014053 0.010942 0.008873
19.46148 6.63865 6.21621 0.009305 0.001082 0.027050
19.29783 5.08791 4.33253 0.001475 0.007017 0.001297
20.81403 8.25646 4.44275 -0.020472 -0.046871 -0.021881
20.50380 7.49989 2.97532 -0.015296 -0.007204 0.095342
14.85388 5.49749 2.81205 -0.097619 0.052804 -0.091084
16.04259 4.32587 2.91694 0.062993 -0.089314 -0.069254
-----------------------------------------------------------------------------------
total drift: 0.040358 0.031749 -0.020209
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.3515429069 eV
energy without entropy= -383.4034095646 energy(sigma->0) = -383.36883179
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.671 1.503 0.013 2.188
2 0.672 1.506 0.017 2.196
3 0.674 1.511 0.018 2.202
4 0.671 1.494 0.013 2.178
5 0.671 1.502 0.017 2.190
6 0.671 1.506 0.017 2.195
7 0.667 0.962 0.335 1.964
8 0.673 0.955 0.312 1.940
9 0.673 0.966 0.276 1.915
10 0.679 0.981 0.235 1.895
11 0.680 0.980 0.236 1.896
12 0.664 0.959 0.337 1.960
13 0.673 0.960 0.317 1.950
14 0.671 0.961 0.274 1.906
15 0.678 0.980 0.235 1.893
16 0.679 0.980 0.239 1.898
17 1.244 2.951 0.011 4.205
18 1.233 2.982 0.004 4.219
19 1.243 2.946 0.010 4.199
20 1.247 2.940 0.011 4.198
21 1.245 2.957 0.010 4.211
22 1.230 2.984 0.004 4.218
23 1.238 2.964 0.009 4.211
24 1.245 2.948 0.011 4.204
25 0.977 2.189 0.006 3.171
26 0.962 2.239 0.014 3.214
27 0.965 2.231 0.014 3.210
28 0.974 2.194 0.006 3.174
29 0.959 2.242 0.013 3.214
30 0.962 2.236 0.014 3.212
31 0.160 0.002 0.000 0.162
32 0.159 0.002 0.000 0.161
33 0.149 0.006 0.000 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.164
36 0.162 0.002 0.000 0.164
37 0.165 0.002 0.000 0.167
38 0.162 0.002 0.000 0.164
39 0.163 0.002 0.000 0.165
40 0.154 0.006 0.000 0.160
41 0.153 0.006 0.000 0.160
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 0.151 0.001 0.000 0.152
46 0.151 0.001 0.000 0.152
47 0.151 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.161 0.004 0.000 0.165
51 0.161 0.004 0.000 0.165
52 0.159 0.002 0.000 0.161
53 0.158 0.002 0.000 0.160
54 0.143 0.006 0.000 0.149
55 0.161 0.002 0.000 0.163
56 0.160 0.002 0.000 0.163
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.163
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.153 0.006 0.000 0.159
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.153
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.153
68 0.152 0.001 0.000 0.153
69 0.161 0.004 0.000 0.165
70 0.160 0.004 0.000 0.165
71 0.161 0.004 0.000 0.166
72 0.162 0.004 0.000 0.166
--------------------------------------------------
tot 33.08 55.82 3.03 91.94
total amount of memory used by VASP MPI-rank0 1508460. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7982. kBytes
fftplans : 324100. kBytes
grid : 807441. kBytes
one-center: 221. kBytes
wavefun : 338716. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 244.682
User time (sec): 241.059
System time (sec): 3.623
Elapsed time (sec): 244.858
Maximum memory used (kb): 2841608.
Average memory used (kb): N/A
Minor page faults: 193575
Major page faults: 0
Voluntary context switches: 3164