./iterations/neb0_image03_iter25_OUTCAR.out output for 3: !!! 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
terminated
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 03:24:55
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 0.498- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.262 0.491 0.272- 18 1.65 17 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 1.72 25 1.76
12 0.613 0.574 0.451- 22 1.65 21 1.65 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 1.49 22 1.64 28 1.73
15 0.578 0.320 0.377- 66 1.49 65 1.49 30 1.73 28 1.76
16 0.573 0.366 0.571- 68 1.49 67 1.49 29 1.73 28 1.76
17 0.274 0.524 0.174- 33 0.98 7 1.65
18 0.302 0.511 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 1.65
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- 48 1.02 49 1.02 11 1.72
27 0.464 0.556 0.355- 51 1.02 50 1.02 10 1.73
28 0.598 0.369 0.465- 14 1.73 16 1.76 15 1.76
29 0.609 0.384 0.659- 70 1.01 69 1.01 16 1.73
30 0.613 0.257 0.339- 71 1.02 72 1.02 15 1.73
31 0.196 0.500 0.373- 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 0.239- 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 0.370 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 0.458 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 0.570 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 1.49
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 1.01
70 0.636 0.355 0.672- 29 1.01
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)
0.207716780 0.528229180 0.314039310
0.259628650 0.398035480 0.265279040
0.129447800 0.457022650 0.215284990
0.652570600 0.637652210 0.498606210
0.556141030 0.579911530 0.500322280
0.602575540 0.774716480 0.498482770
0.261635040 0.491208400 0.272248950
0.161035340 0.536700280 0.233044570
0.353118580 0.540465900 0.348387310
0.442152710 0.475887510 0.348805660
0.367440300 0.423345990 0.472756580
0.613112460 0.573850790 0.450811860
0.650175710 0.724295380 0.453738650
0.643323680 0.421153330 0.447103340
0.578439750 0.319657970 0.376629890
0.573176350 0.365529740 0.571370190
0.274164170 0.524145590 0.174303620
0.301613050 0.511496850 0.343069490
0.185526950 0.562548620 0.138763990
0.125712460 0.597840290 0.260108400
0.610548790 0.582119080 0.341168660
0.632851500 0.499075300 0.475028870
0.646028390 0.713424320 0.343247430
0.697772740 0.765670900 0.469453730
0.387818760 0.477524820 0.390017330
0.338292230 0.461087610 0.558142250
0.463927450 0.555732730 0.354658840
0.598022470 0.369026500 0.465469120
0.608667350 0.384456340 0.658737980
0.613345310 0.257079240 0.339288360
0.196088830 0.499633620 0.372501830
0.215565690 0.579082750 0.338143060
0.248700050 0.544473570 0.143616640
0.254473030 0.375005000 0.331090860
0.291352670 0.379003180 0.238510330
0.232863350 0.380989260 0.220545430
0.102940290 0.463254720 0.165231850
0.113899550 0.439314390 0.277480120
0.151840820 0.417186010 0.191694590
0.166997490 0.585661470 0.095624510
0.097302920 0.585461760 0.286071520
0.369504570 0.560489740 0.258531500
0.351951050 0.599336970 0.409451440
0.466274710 0.423601290 0.401536110
0.444328420 0.458454830 0.252045350
0.335991470 0.374178530 0.432420470
0.406930810 0.389059260 0.511961050
0.306691040 0.477600890 0.547143090
0.354285250 0.491570970 0.602097590
0.487101540 0.570508500 0.309147070
0.469658570 0.577888080 0.414627290
0.648393420 0.639134470 0.571678490
0.686634610 0.618932970 0.486143920
0.623006790 0.624352030 0.319210790
0.556169010 0.570105490 0.572451290
0.534312040 0.542733520 0.468446400
0.541562300 0.629781420 0.489096300
0.601798150 0.825132870 0.469075640
0.604612770 0.780253760 0.571426420
0.570494250 0.750572810 0.483324100
0.653887680 0.750893440 0.305258620
0.698095720 0.800690670 0.514056790
0.654841670 0.416111710 0.350437400
0.682528730 0.400796050 0.501980480
0.536637820 0.287812300 0.409604900
0.570244790 0.362612790 0.297192600
0.536076680 0.414963360 0.578105030
0.556158760 0.296129980 0.583499850
0.615052570 0.432951470 0.673570700
0.635500540 0.355371790 0.671823250
0.638010690 0.268126510 0.295052820
0.622934840 0.219197710 0.380530950
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)
0.20771678 0.52822918 0.31403931
0.25962865 0.39803548 0.26527904
0.12944780 0.45702265 0.21528499
0.65257060 0.63765221 0.49860621
0.55614103 0.57991153 0.50032228
0.60257554 0.77471648 0.49848277
0.26163504 0.49120840 0.27224895
0.16103534 0.53670028 0.23304457
0.35311858 0.54046590 0.34838731
0.44215271 0.47588751 0.34880566
0.36744030 0.42334599 0.47275658
0.61311246 0.57385079 0.45081186
0.65017571 0.72429538 0.45373865
0.64332368 0.42115333 0.44710334
0.57843975 0.31965797 0.37662989
0.57317635 0.36552974 0.57137019
0.27416417 0.52414559 0.17430362
0.30161305 0.51149685 0.34306949
0.18552695 0.56254862 0.13876399
0.12571246 0.59784029 0.26010840
0.61054879 0.58211908 0.34116866
0.63285150 0.49907530 0.47502887
0.64602839 0.71342432 0.34324743
0.69777274 0.76567090 0.46945373
0.38781876 0.47752482 0.39001733
0.33829223 0.46108761 0.55814225
0.46392745 0.55573273 0.35465884
0.59802247 0.36902650 0.46546912
0.60866735 0.38445634 0.65873798
0.61334531 0.25707924 0.33928836
0.19608883 0.49963362 0.37250183
0.21556569 0.57908275 0.33814306
0.24870005 0.54447357 0.14361664
0.25447303 0.37500500 0.33109086
0.29135267 0.37900318 0.23851033
0.23286335 0.38098926 0.22054543
0.10294029 0.46325472 0.16523185
0.11389955 0.43931439 0.27748012
0.15184082 0.41718601 0.19169459
0.16699749 0.58566147 0.09562451
0.09730292 0.58546176 0.28607152
0.36950457 0.56048974 0.25853150
0.35195105 0.59933697 0.40945144
0.46627471 0.42360129 0.40153611
0.44432842 0.45845483 0.25204535
0.33599147 0.37417853 0.43242047
0.40693081 0.38905926 0.51196105
0.30669104 0.47760089 0.54714309
0.35428525 0.49157097 0.60209759
0.48710154 0.57050850 0.30914707
0.46965857 0.57788808 0.41462729
0.64839342 0.63913447 0.57167849
0.68663461 0.61893297 0.48614392
0.62300679 0.62435203 0.31921079
0.55616901 0.57010549 0.57245129
0.53431204 0.54273352 0.46844640
0.54156230 0.62978142 0.48909630
0.60179815 0.82513287 0.46907564
0.60461277 0.78025376 0.57142642
0.57049425 0.75057281 0.48332410
0.65388768 0.75089344 0.30525862
0.69809572 0.80069067 0.51405679
0.65484167 0.41611171 0.35043740
0.68252873 0.40079605 0.50198048
0.53663782 0.28781230 0.40960490
0.57024479 0.36261279 0.29719260
0.53607668 0.41496336 0.57810503
0.55615876 0.29612998 0.58349985
0.61505257 0.43295147 0.67357070
0.63550054 0.35537179 0.67182325
0.63801069 0.26812651 0.29505282
0.62293484 0.21919771 0.38053095
position of ions in cartesian coordinates (Angst):
6.23150340 10.56458360 4.71058965
7.78885950 7.96070960 3.97918560
3.88343400 9.14045300 3.22927485
19.57711800 12.75304420 7.47909315
16.68423090 11.59823060 7.50483420
18.07726620 15.49432960 7.47724155
7.84905120 9.82416800 4.08373425
4.83106020 10.73400560 3.49566855
10.59355740 10.80931800 5.22580965
13.26458130 9.51775020 5.23208490
11.02320900 8.46691980 7.09134870
18.39337380 11.47701580 6.76217790
19.50527130 14.48590760 6.80607975
19.29971040 8.42306660 6.70655010
17.35319250 6.39315940 5.64944835
17.19529050 7.31059480 8.57055285
8.22492510 10.48291180 2.61455430
9.04839150 10.22993700 5.14604235
5.56580850 11.25097240 2.08145985
3.77137380 11.95680580 3.90162600
18.31646370 11.64238160 5.11752990
18.98554500 9.98150600 7.12543305
19.38085170 14.26848640 5.14871145
20.93318220 15.31341800 7.04180595
11.63456280 9.55049640 5.85025995
10.14876690 9.22175220 8.37213375
13.91782350 11.11465460 5.31988260
17.94067410 7.38053000 6.98203680
18.26002050 7.68912680 9.88106970
18.40035930 5.14158480 5.08932540
5.88266490 9.99267240 5.58752745
6.46697070 11.58165500 5.07214590
7.46100150 10.88947140 2.15424960
7.63419090 7.50010000 4.96636290
8.74058010 7.58006360 3.57765495
6.98590050 7.61978520 3.30818145
3.08820870 9.26509440 2.47847775
3.41698650 8.78628780 4.16220180
4.55522460 8.34372020 2.87541885
5.00992470 11.71322940 1.43436765
2.91908760 11.70923520 4.29107280
11.08513710 11.20979480 3.87797250
10.55853150 11.98673940 6.14177160
13.98824130 8.47202580 6.02304165
13.32985260 9.16909660 3.78068025
10.07974410 7.48357060 6.48630705
12.20792430 7.78118520 7.67941575
9.20073120 9.55201780 8.20714635
10.62855750 9.83141940 9.03146385
14.61304620 11.41017000 4.63720605
14.08975710 11.55776160 6.21940935
19.45180260 12.78268940 8.57517735
20.59903830 12.37865940 7.29215880
18.69020370 12.48704060 4.78816185
16.68507030 11.40210980 8.58676935
16.02936120 10.85467040 7.02669600
16.24686900 12.59562840 7.33644450
18.05394450 16.50265740 7.03613460
18.13838310 15.60507520 8.57139630
17.11482750 15.01145620 7.24986150
19.61663040 15.01786880 4.57887930
20.94287160 16.01381340 7.71085185
19.64525010 8.32223420 5.25656100
20.47586190 8.01592100 7.52970720
16.09913460 5.75624600 6.14407350
17.10734370 7.25225580 4.45788900
16.08230040 8.29926720 8.67157545
16.68476280 5.92259960 8.75249775
18.45157710 8.65902940 10.10356050
19.06501620 7.10743580 10.07734875
19.14032070 5.36253020 4.42579230
18.68804520 4.38395420 5.70796425
--------------------------------------------------------------------------------------------------------
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 2384
Maximum index for augmentation-charges 1422 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.085
Maximum number of real-space cells 2x 3x 4
Maximum number of reciprocal cells 4x 3x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 330
total energy-change (2. order) : 0.1448869E+04 (-0.4419523E+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 = 14192.82407839
-Hartree energ DENC = -19710.99295273
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.84848014
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.00158901
eigenvalues EBANDS = -1102.66176579
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1448.86938120 eV
energy without entropy = 1448.86779220 energy(sigma->0) = 1448.86885153
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 435
total energy-change (2. order) :-0.1224165E+04 (-0.1148337E+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 = 14192.82407839
-Hartree energ DENC = -19710.99295273
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.84848014
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03736296
eigenvalues EBANDS = -2326.86223623
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 224.70468471 eV
energy without entropy = 224.66732175 energy(sigma->0) = 224.69223039
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5871931E+03 (-0.5836127E+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 = 14192.82407839
-Hartree energ DENC = -19710.99295273
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.84848014
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02650877
eigenvalues EBANDS = -2914.04448945
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -362.48842269 eV
energy without entropy = -362.51493147 energy(sigma->0) = -362.49725895
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7091023E+02 (-0.7068035E+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 = 14192.82407839
-Hartree energ DENC = -19710.99295273
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.84848014
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03942087
eigenvalues EBANDS = -2984.96763130
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.39865245 eV
energy without entropy = -433.43807331 energy(sigma->0) = -433.41179274
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1590041E+01 (-0.1587334E+01)
number of electron 184.0000016 magnetization
augmentation part 8.2862943 magnetization
Broyden mixing:
rms(total) = 0.42607E+01 rms(broyden)= 0.42582E+01
rms(prec ) = 0.44207E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14192.82407839
-Hartree energ DENC = -19710.99295273
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.84848014
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03957100
eigenvalues EBANDS = -2986.55782231
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.98869333 eV
energy without entropy = -435.02826433 energy(sigma->0) = -435.00188366
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.4593976E+02 (-0.1479423E+02)
number of electron 184.0000016 magnetization
augmentation part 6.3933100 magnetization
Broyden mixing:
rms(total) = 0.20810E+01 rms(broyden)= 0.20803E+01
rms(prec ) = 0.21195E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1508
1.1508
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14192.82407839
-Hartree energ DENC = -20139.55501289
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.15010604
PAW double counting = 10120.98427232 -9975.49216479
entropy T*S EENTRO = 0.05352405
eigenvalues EBANDS = -2532.25543908
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.04893037 eV
energy without entropy = -389.10245442 energy(sigma->0) = -389.06677172
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3445255E+01 (-0.1368788E+01)
number of electron 184.0000015 magnetization
augmentation part 6.0996706 magnetization
Broyden mixing:
rms(total) = 0.10394E+01 rms(broyden)= 0.10391E+01
rms(prec ) = 0.10646E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2856
1.2856 1.2856
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14192.82407839
-Hartree energ DENC = -20282.57896201
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.35896548
PAW double counting = 15016.62577042 -14871.85555373
entropy T*S EENTRO = 0.03484399
eigenvalues EBANDS = -2393.25452341
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.60367527 eV
energy without entropy = -385.63851926 energy(sigma->0) = -385.61528994
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1472910E+01 (-0.2051294E+00)
number of electron 184.0000015 magnetization
augmentation part 6.1940452 magnetization
Broyden mixing:
rms(total) = 0.43224E+00 rms(broyden)= 0.43218E+00
rms(prec ) = 0.45130E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4669
2.2607 1.0699 1.0699
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14192.82407839
-Hartree energ DENC = -20355.23428978
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.31584605
PAW double counting = 17217.11120646 -17072.54903517
entropy T*S EENTRO = 0.04813611
eigenvalues EBANDS = -2322.88841288
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.13076523 eV
energy without entropy = -384.17890134 energy(sigma->0) = -384.14681060
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5592790E+00 (-0.6399457E-01)
number of electron 184.0000014 magnetization
augmentation part 6.1695058 magnetization
Broyden mixing:
rms(total) = 0.12279E+00 rms(broyden)= 0.12257E+00
rms(prec ) = 0.14328E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3101
2.3254 1.0646 1.0646 0.7860
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14192.82407839
-Hartree energ DENC = -20438.04492750
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.46979519
PAW double counting = 18894.56655359 -18750.30585561
entropy T*S EENTRO = 0.04777308
eigenvalues EBANDS = -2243.37060897
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.57148623 eV
energy without entropy = -383.61925931 energy(sigma->0) = -383.58741059
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.5856701E-01 (-0.4015161E-01)
number of electron 184.0000015 magnetization
augmentation part 6.1585989 magnetization
Broyden mixing:
rms(total) = 0.10758E+00 rms(broyden)= 0.10732E+00
rms(prec ) = 0.12491E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2062
2.2703 1.2818 0.9999 0.9999 0.4793
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14192.82407839
-Hartree energ DENC = -20456.35383704
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.02182403
PAW double counting = 18997.60791059 -18853.33195376
entropy T*S EENTRO = 0.05184787
eigenvalues EBANDS = -2225.57449489
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51291922 eV
energy without entropy = -383.56476709 energy(sigma->0) = -383.53020184
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.2086949E-01 (-0.2697531E-01)
number of electron 184.0000014 magnetization
augmentation part 6.1584781 magnetization
Broyden mixing:
rms(total) = 0.10109E+00 rms(broyden)= 0.10083E+00
rms(prec ) = 0.11722E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0891
2.2591 1.3731 1.0193 1.0193 0.4927 0.3714
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14192.82407839
-Hartree energ DENC = -20467.39869594
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.18943672
PAW double counting = 18976.17367794 -18831.85103873
entropy T*S EENTRO = 0.05636480
eigenvalues EBANDS = -2214.72757850
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49204973 eV
energy without entropy = -383.54841452 energy(sigma->0) = -383.51083799
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.2084865E-01 (-0.1133619E-01)
number of electron 184.0000014 magnetization
augmentation part 6.1553506 magnetization
Broyden mixing:
rms(total) = 0.67509E-01 rms(broyden)= 0.67259E-01
rms(prec ) = 0.82102E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0837
2.0757 1.8939 1.0883 1.0883 0.7376 0.3511 0.3511
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14192.82407839
-Hartree energ DENC = -20474.29450628
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.32523826
PAW double counting = 18979.65535694 -18835.31265591
entropy T*S EENTRO = 0.05000786
eigenvalues EBANDS = -2207.96042593
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47120107 eV
energy without entropy = -383.52120893 energy(sigma->0) = -383.48787036
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.1628286E-01 (-0.1514896E-02)
number of electron 184.0000014 magnetization
augmentation part 6.1557963 magnetization
Broyden mixing:
rms(total) = 0.43966E-01 rms(broyden)= 0.43879E-01
rms(prec ) = 0.58270E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1827
2.4769 2.4769 1.1258 1.1258 0.9563 0.5691 0.3654 0.3654
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14192.82407839
-Hartree energ DENC = -20487.51114978
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.53992126
PAW double counting = 18969.62402963 -18825.23882753
entropy T*S EENTRO = 0.05134284
eigenvalues EBANDS = -2194.98601861
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45491821 eV
energy without entropy = -383.50626105 energy(sigma->0) = -383.47203249
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.1215928E-01 (-0.4455782E-02)
number of electron 184.0000014 magnetization
augmentation part 6.1528433 magnetization
Broyden mixing:
rms(total) = 0.45300E-01 rms(broyden)= 0.45137E-01
rms(prec ) = 0.54548E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1450
2.5876 2.5876 1.0899 1.0899 0.9123 0.9123 0.4024 0.4024 0.3211
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14192.82407839
-Hartree energ DENC = -20509.34650983
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.90581114
PAW double counting = 18963.39347755 -18818.95921068
entropy T*S EENTRO = 0.04924469
eigenvalues EBANDS = -2173.55135579
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44275893 eV
energy without entropy = -383.49200363 energy(sigma->0) = -383.45917383
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1049697E-02 (-0.1526938E-02)
number of electron 184.0000014 magnetization
augmentation part 6.1506948 magnetization
Broyden mixing:
rms(total) = 0.17581E-01 rms(broyden)= 0.17487E-01
rms(prec ) = 0.26504E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1669
3.0494 2.5537 1.1236 1.1236 1.0319 0.8247 0.8247 0.4064 0.4064 0.3244
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14192.82407839
-Hartree energ DENC = -20515.95060197
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.99583212
PAW double counting = 18953.58931949 -18809.14967659
entropy T*S EENTRO = 0.04960734
eigenvalues EBANDS = -2167.04197361
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44170924 eV
energy without entropy = -383.49131658 energy(sigma->0) = -383.45824502
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.6019117E-02 (-0.4478352E-03)
number of electron 184.0000014 magnetization
augmentation part 6.1497068 magnetization
Broyden mixing:
rms(total) = 0.14774E-01 rms(broyden)= 0.14748E-01
rms(prec ) = 0.20958E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2165
3.4579 2.4926 1.2551 1.2551 1.1818 0.8873 0.8873 0.8430 0.4010 0.4010
0.3197
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14192.82407839
-Hartree energ DENC = -20526.45359106
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10637375
PAW double counting = 18931.67716285 -18787.22103069
entropy T*S EENTRO = 0.04886707
eigenvalues EBANDS = -2156.67129426
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44772835 eV
energy without entropy = -383.49659543 energy(sigma->0) = -383.46401738
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1098825E-01 (-0.3320741E-03)
number of electron 184.0000014 magnetization
augmentation part 6.1488398 magnetization
Broyden mixing:
rms(total) = 0.83593E-02 rms(broyden)= 0.83344E-02
rms(prec ) = 0.12598E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3517
4.5387 2.5262 2.1721 1.0893 1.0665 1.0665 0.8915 0.8915 0.8560 0.4011
0.4011 0.3196
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14192.82407839
-Hartree energ DENC = -20535.66039158
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18194745
PAW double counting = 18917.71959160 -18773.25975669
entropy T*S EENTRO = 0.04965744
eigenvalues EBANDS = -2147.55554881
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45871661 eV
energy without entropy = -383.50837405 energy(sigma->0) = -383.47526909
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1179932E-01 (-0.3129564E-03)
number of electron 184.0000014 magnetization
augmentation part 6.1486712 magnetization
Broyden mixing:
rms(total) = 0.62538E-02 rms(broyden)= 0.62496E-02
rms(prec ) = 0.81522E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4492
5.5489 2.6236 2.4758 1.1650 1.1650 1.1550 0.8997 0.8997 0.8921 0.8921
0.4012 0.4012 0.3196
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14192.82407839
-Hartree energ DENC = -20544.27424924
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22788936
PAW double counting = 18902.52635117 -18758.06304726
entropy T*S EENTRO = 0.04960670
eigenvalues EBANDS = -2139.00285065
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47051592 eV
energy without entropy = -383.52012263 energy(sigma->0) = -383.48705149
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1014434E-01 (-0.1520939E-03)
number of electron 184.0000014 magnetization
augmentation part 6.1488453 magnetization
Broyden mixing:
rms(total) = 0.53625E-02 rms(broyden)= 0.53564E-02
rms(prec ) = 0.62272E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3861
5.5888 2.5873 2.5200 1.2064 1.2064 1.1041 0.9918 0.9918 0.7731 0.7731
0.4013 0.4013 0.3196 0.5411
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14192.82407839
-Hartree energ DENC = -20547.63036157
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.23389774
PAW double counting = 18905.36291650 -18760.90028113
entropy T*S EENTRO = 0.04958747
eigenvalues EBANDS = -2135.66220326
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48066026 eV
energy without entropy = -383.53024773 energy(sigma->0) = -383.49718942
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.2949527E-02 (-0.1204153E-04)
number of electron 184.0000014 magnetization
augmentation part 6.1486848 magnetization
Broyden mixing:
rms(total) = 0.44851E-02 rms(broyden)= 0.44827E-02
rms(prec ) = 0.53268E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4691
5.9222 2.7923 2.4901 1.4450 1.4450 1.3615 1.0172 1.0172 0.8863 0.8863
0.8257 0.8257 0.4012 0.4012 0.3196
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14192.82407839
-Hartree energ DENC = -20547.92604276
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.23103604
PAW double counting = 18909.39179746 -18764.92911257
entropy T*S EENTRO = 0.04972661
eigenvalues EBANDS = -2135.36679855
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48360979 eV
energy without entropy = -383.53333640 energy(sigma->0) = -383.50018533
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.7889638E-02 (-0.7024928E-04)
number of electron 184.0000014 magnetization
augmentation part 6.1486278 magnetization
Broyden mixing:
rms(total) = 0.23227E-02 rms(broyden)= 0.23202E-02
rms(prec ) = 0.28172E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5140
6.7955 3.1275 2.3813 2.0097 1.2554 1.2554 1.0703 1.0703 0.8489 0.8489
0.8254 0.8071 0.8071 0.4012 0.4012 0.3196
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14192.82407839
-Hartree energ DENC = -20548.99200634
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21914566
PAW double counting = 18919.18771832 -18774.72393531
entropy T*S EENTRO = 0.04959554
eigenvalues EBANDS = -2134.29780127
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49149943 eV
energy without entropy = -383.54109496 energy(sigma->0) = -383.50803127
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.2000073E-02 (-0.7707747E-05)
number of electron 184.0000014 magnetization
augmentation part 6.1486195 magnetization
Broyden mixing:
rms(total) = 0.23878E-02 rms(broyden)= 0.23855E-02
rms(prec ) = 0.26989E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5471
7.1461 3.2483 2.2763 2.2763 1.3216 1.3216 1.0538 1.0538 1.1022 1.1022
0.8340 0.8340 0.8043 0.8043 0.4012 0.4012 0.3196
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14192.82407839
-Hartree energ DENC = -20549.42792893
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21622142
PAW double counting = 18919.56111927 -18775.09667134
entropy T*S EENTRO = 0.04956566
eigenvalues EBANDS = -2133.86158957
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49349950 eV
energy without entropy = -383.54306516 energy(sigma->0) = -383.51002139
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1829387E-02 (-0.1263939E-04)
number of electron 184.0000014 magnetization
augmentation part 6.1485025 magnetization
Broyden mixing:
rms(total) = 0.11407E-02 rms(broyden)= 0.11385E-02
rms(prec ) = 0.14237E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5745
7.4254 3.9177 2.3537 2.3537 1.1928 1.1928 1.2076 1.1239 1.1239 1.0136
1.0136 0.8796 0.8449 0.7881 0.7881 0.4012 0.4012 0.3196
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14192.82407839
-Hartree energ DENC = -20549.58355148
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21261185
PAW double counting = 18918.14666364 -18773.68188854
entropy T*S EENTRO = 0.04963400
eigenvalues EBANDS = -2133.70458234
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49532889 eV
energy without entropy = -383.54496289 energy(sigma->0) = -383.51187355
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 273
total energy-change (2. order) :-0.1082352E-02 (-0.3428570E-05)
number of electron 184.0000014 magnetization
augmentation part 6.1483957 magnetization
Broyden mixing:
rms(total) = 0.90568E-03 rms(broyden)= 0.90455E-03
rms(prec ) = 0.10930E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6188
7.8534 4.1066 2.4823 2.4823 1.4504 1.4504 1.1205 1.1205 1.1476 1.1476
1.0506 0.8891 0.8891 0.8071 0.8187 0.8187 0.4012 0.4012 0.3196
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14192.82407839
-Hartree energ DENC = -20549.71263479
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21128961
PAW double counting = 18919.45215812 -18774.98798695
entropy T*S EENTRO = 0.04957692
eigenvalues EBANDS = -2133.57459814
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49641124 eV
energy without entropy = -383.54598816 energy(sigma->0) = -383.51293688
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 273
total energy-change (2. order) :-0.9116074E-03 (-0.4095567E-05)
number of electron 184.0000014 magnetization
augmentation part 6.1484921 magnetization
Broyden mixing:
rms(total) = 0.60088E-03 rms(broyden)= 0.59939E-03
rms(prec ) = 0.71924E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6426
8.0044 4.8312 2.5661 2.5661 1.5406 1.1619 1.1619 1.3068 1.3068 1.0486
1.0486 0.9554 0.9554 0.8064 0.8064 0.8317 0.8317 0.4012 0.4012 0.3196
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14192.82407839
-Hartree energ DENC = -20549.79258523
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20954736
PAW double counting = 18917.84084588 -18773.37628069
entropy T*S EENTRO = 0.04954780
eigenvalues EBANDS = -2133.49418195
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49732285 eV
energy without entropy = -383.54687065 energy(sigma->0) = -383.51383878
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.3589671E-03 (-0.9362016E-06)
number of electron 184.0000014 magnetization
augmentation part 6.1484862 magnetization
Broyden mixing:
rms(total) = 0.34541E-03 rms(broyden)= 0.34419E-03
rms(prec ) = 0.42893E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6689
8.3058 4.9832 2.7611 2.6087 1.6593 1.6593 1.1628 1.1628 1.1040 1.1040
1.1203 1.1203 0.9248 0.9248 0.8750 0.8522 0.7976 0.7976 0.4012 0.4012
0.3196
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14192.82407839
-Hartree energ DENC = -20549.82045338
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20934711
PAW double counting = 18917.97316783 -18773.50877860
entropy T*S EENTRO = 0.04956641
eigenvalues EBANDS = -2133.46631518
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49768181 eV
energy without entropy = -383.54724823 energy(sigma->0) = -383.51420395
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.2039194E-03 (-0.7911751E-06)
number of electron 184.0000014 magnetization
augmentation part 6.1484623 magnetization
Broyden mixing:
rms(total) = 0.21478E-03 rms(broyden)= 0.21436E-03
rms(prec ) = 0.27004E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6910
8.4736 5.5396 2.9908 2.4313 1.9118 1.5893 1.1729 1.1729 1.3980 1.0263
1.0263 1.1215 1.1215 0.3196 0.4012 0.4012 0.8933 0.8933 0.7975 0.7975
0.8980 0.8254
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14192.82407839
-Hartree energ DENC = -20549.85963689
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20975463
PAW double counting = 18917.69340925 -18773.22908689
entropy T*S EENTRO = 0.04957620
eigenvalues EBANDS = -2133.42768601
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49788573 eV
energy without entropy = -383.54746193 energy(sigma->0) = -383.51441113
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.9906531E-04 (-0.3360411E-06)
number of electron 184.0000014 magnetization
augmentation part 6.1484466 magnetization
Broyden mixing:
rms(total) = 0.20727E-03 rms(broyden)= 0.20709E-03
rms(prec ) = 0.24368E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7016
8.5917 5.6710 3.2506 2.5281 2.2179 1.2104 1.2104 1.0695 1.0695 1.3327
1.3327 1.2938 0.3196 0.4012 0.4012 1.0599 1.0599 0.9250 0.9250 0.8399
0.8399 0.7939 0.7939
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14192.82407839
-Hartree energ DENC = -20549.86990600
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20975637
PAW double counting = 18917.67628363 -18773.21208757
entropy T*S EENTRO = 0.04957885
eigenvalues EBANDS = -2133.41739406
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49798480 eV
energy without entropy = -383.54756365 energy(sigma->0) = -383.51451108
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.6320700E-04 (-0.2228529E-06)
number of electron 184.0000014 magnetization
augmentation part 6.1484505 magnetization
Broyden mixing:
rms(total) = 0.13061E-03 rms(broyden)= 0.13045E-03
rms(prec ) = 0.15231E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7704
8.6583 6.2384 3.8072 2.6651 2.3925 1.9721 1.1821 1.1821 1.4127 1.4127
1.0689 1.0689 0.3196 0.4012 0.4012 1.1404 1.1404 0.9015 0.9015 0.9751
0.7925 0.7925 0.8315 0.8315
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14192.82407839
-Hartree energ DENC = -20549.88179484
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20966275
PAW double counting = 18917.45218481 -18772.98796821
entropy T*S EENTRO = 0.04957267
eigenvalues EBANDS = -2133.40548918
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49804801 eV
energy without entropy = -383.54762068 energy(sigma->0) = -383.51457223
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.4653523E-04 (-0.2656322E-06)
number of electron 184.0000014 magnetization
augmentation part 6.1484753 magnetization
Broyden mixing:
rms(total) = 0.12255E-03 rms(broyden)= 0.12242E-03
rms(prec ) = 0.13287E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7662
8.7195 6.4970 4.1874 2.7506 2.4104 1.8283 1.8283 1.2052 1.2052 1.0584
1.0584 0.3196 0.4012 0.4012 1.1185 1.1185 1.1306 0.9346 0.9346 0.8894
0.8894 0.8390 0.8390 0.7949 0.7949
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14192.82407839
-Hartree energ DENC = -20549.88846708
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20950816
PAW double counting = 18917.63356594 -18773.16931476
entropy T*S EENTRO = 0.04956810
eigenvalues EBANDS = -2133.39873888
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49809454 eV
energy without entropy = -383.54766264 energy(sigma->0) = -383.51461724
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.8054571E-05 (-0.7947564E-07)
number of electron 184.0000014 magnetization
augmentation part 6.1484753 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14192.82407839
-Hartree energ DENC = -20549.89412365
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20964817
PAW double counting = 18917.69660427 -18773.23236986
entropy T*S EENTRO = 0.04957103
eigenvalues EBANDS = -2133.39321653
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49810260 eV
energy without entropy = -383.54767363 energy(sigma->0) = -383.51462627
--------------------------------------------------------------------------------------------------------
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 -57.5811 2 -57.4186 3 -57.9657 4 -57.6515 5 -57.5701
6 -58.0318 7 -93.0619 8 -93.5195 9 -93.0562 10 -92.7909
11 -92.7717 12 -93.1806 13 -93.5820 14 -93.1311 15 -92.8318
16 -92.8065 17 -79.3637 18 -79.7122 19 -80.4301 20 -80.2408
21 -79.5209 22 -79.8045 23 -80.5056 24 -80.3004 25 -71.9801
26 -72.2251 27 -72.2476 28 -71.9411 29 -72.1572 30 -72.3294
31 -41.7000 32 -41.6038 33 -43.4092 34 -41.2158 35 -41.1703
36 -41.2775 37 -41.7642 38 -41.7978 39 -41.7315 40 -44.7530
41 -44.6836 42 -39.7560 43 -39.7341 44 -39.7010 45 -39.7635
46 -39.7188 47 -39.7988 48 -42.9219 49 -42.9321 50 -42.9070
51 -42.9664 52 -41.7718 53 -41.6857 54 -43.5534 55 -41.3923
56 -41.3308 57 -41.4700 58 -41.8260 59 -41.8557 60 -41.8031
61 -44.8258 62 -44.7475 63 -39.9270 64 -39.8270 65 -39.8541
66 -39.8401 67 -39.7543 68 -39.8266 69 -42.9415 70 -42.9600
71 -43.0306 72 -43.0367
E-fermi : -5.1869 XC(G=0): -1.0352 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0677 2.00000
2 -25.0046 2.00000
3 -24.5204 2.00000
4 -24.4467 2.00000
5 -24.1604 2.00000
6 -24.0598 2.00000
7 -23.6509 2.00000
8 -23.5276 2.00000
9 -20.5180 2.00000
10 -20.5142 2.00000
11 -20.3344 2.00000
12 -20.3228 2.00000
13 -19.5561 2.00000
14 -19.5414 2.00000
15 -17.3039 2.00000
16 -17.2256 2.00000
17 -16.8143 2.00000
18 -16.6974 2.00000
19 -16.4080 2.00000
20 -16.2724 2.00000
21 -13.7158 2.00000
22 -13.5904 2.00000
23 -13.3726 2.00000
24 -13.2298 2.00000
25 -12.8098 2.00000
26 -12.7677 2.00000
27 -12.5666 2.00000
28 -12.5084 2.00000
29 -12.2737 2.00000
30 -12.1351 2.00000
31 -11.7091 2.00000
32 -11.6235 2.00000
33 -11.4370 2.00000
34 -11.3516 2.00000
35 -11.3433 2.00000
36 -11.3029 2.00000
37 -10.5609 2.00000
38 -10.5178 2.00000
39 -10.2507 2.00000
40 -10.1739 2.00000
41 -10.0166 2.00000
42 -9.9217 2.00000
43 -9.8602 2.00000
44 -9.7820 2.00000
45 -9.6600 2.00000
46 -9.6390 2.00000
47 -9.5505 2.00000
48 -9.5029 2.00000
49 -9.4530 2.00000
50 -9.3859 2.00000
51 -9.2826 2.00000
52 -9.1838 2.00000
53 -9.1541 2.00000
54 -9.0976 2.00000
55 -9.0792 2.00000
56 -8.9427 2.00000
57 -8.8074 2.00000
58 -8.7158 2.00000
59 -8.6413 2.00000
60 -8.6301 2.00000
61 -8.4781 2.00000
62 -8.4446 2.00000
63 -8.2276 2.00000
64 -8.1874 2.00000
65 -8.1073 2.00000
66 -8.0696 2.00000
67 -7.9300 2.00000
68 -7.9229 2.00000
69 -7.8642 2.00000
70 -7.7882 2.00000
71 -7.5446 2.00000
72 -7.4656 2.00000
73 -7.4404 2.00000
74 -7.3482 2.00000
75 -7.2054 2.00000
76 -7.1144 2.00000
77 -7.0702 2.00000
78 -7.0336 2.00000
79 -6.8802 2.00000
80 -6.8520 2.00000
81 -6.7764 2.00000
82 -6.7296 2.00000
83 -6.7117 2.00000
84 -6.5630 2.00000
85 -6.1000 2.00000
86 -6.0479 2.00000
87 -5.9501 2.00000
88 -5.8942 2.00001
89 -5.3963 2.05869
90 -5.3825 2.04537
91 -5.3503 1.98856
92 -5.3234 1.90738
93 -0.8354 -0.00000
94 -0.7625 -0.00000
95 -0.3737 -0.00000
96 -0.3259 -0.00000
97 -0.2010 -0.00000
98 -0.1099 -0.00000
99 -0.0501 -0.00000
100 -0.0275 -0.00000
101 0.1469 0.00000
102 0.2457 0.00000
103 0.2853 0.00000
104 0.3399 0.00000
105 0.3800 0.00000
106 0.4053 0.00000
107 0.5183 0.00000
108 0.5276 0.00000
109 0.5521 0.00000
110 0.6088 0.00000
111 0.6427 0.00000
112 0.6626 0.00000
113 0.6748 0.00000
114 0.7024 0.00000
115 0.7497 0.00000
116 0.7707 0.00000
117 0.8030 0.00000
118 0.8182 0.00000
119 0.8348 0.00000
120 0.8499 0.00000
121 0.9054 0.00000
122 0.9215 0.00000
123 0.9260 0.00000
124 1.0466 0.00000
125 1.0538 0.00000
126 1.0824 0.00000
127 1.0954 0.00000
128 1.1163 0.00000
129 1.1592 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.180 13.536 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.536 17.999 0.002 0.004 -0.001 -0.006 -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 -4.313 0.001 -0.003 8.441 -0.002
-0.001 -0.001 -0.003 0.001 -4.310 0.005 -0.002 8.434
-0.004 -0.006 8.446 -0.003 0.005 -18.662 0.005 -0.009
-0.010 -0.013 -0.003 8.441 -0.002 0.005 -18.653 0.003
0.004 0.005 0.005 -0.002 8.434 -0.009 0.003 -18.640
total augmentation occupancy for first ion, spin component: 1
7.248 -3.071 0.101 0.202 -0.039 0.015 0.031 -0.006
-3.071 1.328 -0.077 -0.160 0.037 -0.008 -0.017 0.004
0.101 -0.077 1.590 -0.001 -0.004 0.137 -0.003 0.005
0.202 -0.160 -0.001 1.586 0.001 -0.003 0.131 -0.002
-0.039 0.037 -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 -0.017 -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 5020.75873 3841.53226 5330.52025 625.44779 -454.59467 1358.91815
Hartree 7005.57783 5972.64527 7571.67633 527.41952 -382.03612 1313.43752
E(xc) -723.83530 -724.09886 -723.90429 0.27608 -0.29336 -0.07434
Local -14017.90255-11803.00003-14869.56292 -1145.29550 814.97022 -2674.48731
n-local -65.41060 -63.00933 -64.69971 -0.09134 -0.37460 -1.60122
augment 10.96554 10.19974 10.07638 -0.34636 1.46805 -0.03668
Kinetic 2746.22182 2742.10371 2721.79725 -7.30119 20.78989 3.81694
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.8617819 -10.8645045 -11.3339743 0.1090085 -0.0705950 -0.0269306
in kB -1.9336112 -1.9340959 -2.0176707 0.0194057 -0.0125673 -0.0047942
external PRESSURE = -1.9617926 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
-----------------------------------------------------------------------------------------------
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-.351E+02 -.890E+02 0.867E+02 0.371E+02 0.952E+02 -.918E+02 -.201E+01 -.628E+01 0.504E+01 0.197E-04 0.236E-04 -.740E-04
-.371E+02 -.903E+02 -.711E+02 0.374E+02 0.964E+02 0.768E+02 -.332E+00 -.606E+01 -.569E+01 -.182E-04 -.825E-04 -.216E-04
-.464E+02 0.150E+02 0.512E+02 0.471E+02 -.152E+02 -.542E+02 -.728E+00 0.156E+00 0.299E+01 0.360E-04 0.305E-04 -.198E-04
-.711E+02 0.256E+02 -.192E+02 0.735E+02 -.264E+02 0.209E+02 -.243E+01 0.838E+00 -.171E+01 0.267E-04 -.336E-05 -.776E-05
0.374E+02 0.436E+02 -.254E+00 -.400E+02 -.449E+02 0.124E+01 0.263E+01 0.133E+01 -.985E+00 -.686E-04 -.110E-06 0.879E-05
0.706E+01 0.126E+01 0.522E+02 -.760E+01 0.544E+00 -.547E+02 0.541E+00 -.179E+01 0.249E+01 -.318E-04 0.428E-04 -.322E-04
0.374E+02 -.280E+01 -.277E+02 -.397E+02 0.482E+01 0.280E+02 0.231E+01 -.202E+01 -.212E+00 -.341E-04 0.164E-04 0.118E-04
0.185E+02 0.570E+02 -.251E+02 -.196E+02 -.599E+02 0.255E+02 0.109E+01 0.287E+01 -.407E+00 -.151E-04 0.191E-05 -.344E-05
-.279E+02 -.582E+02 -.550E+02 0.292E+02 0.653E+02 0.567E+02 -.130E+01 -.696E+01 -.168E+01 -.388E-05 0.171E-04 -.303E-07
-.758E+02 0.576E+02 -.449E+02 0.817E+02 -.619E+02 0.464E+02 -.574E+01 0.423E+01 -.150E+01 0.723E-05 0.667E-05 -.191E-04
-.702E+02 0.117E+02 0.647E+02 0.753E+02 -.101E+02 -.694E+02 -.514E+01 -.152E+01 0.476E+01 0.321E-04 0.391E-04 -.155E-04
-.350E+02 0.831E+02 -.329E+02 0.369E+02 -.884E+02 0.371E+02 -.194E+01 0.536E+01 -.428E+01 0.403E-05 0.299E-05 0.309E-04
-----------------------------------------------------------------------------------------------
0.397E+02 -.590E+02 -.325E+02 0.121E-12 0.639E-12 -.234E-12 -.396E+02 0.590E+02 0.325E+02 0.563E-03 -.320E-03 -.201E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.23150 10.56458 4.71059 0.007030 0.001242 -0.007361
7.78886 7.96071 3.97919 0.006560 -0.005610 0.005379
3.88343 9.14045 3.22927 0.005297 0.001137 0.001475
19.57712 12.75304 7.47909 0.005882 0.017389 0.001208
16.68423 11.59823 7.50483 -0.004913 0.021458 -0.006247
18.07727 15.49433 7.47724 -0.004012 0.000618 -0.004064
7.84905 9.82417 4.08373 -0.028213 -0.009797 -0.024800
4.83106 10.73401 3.49567 -0.004544 0.003817 0.001958
10.59356 10.80932 5.22581 -0.029476 0.006189 0.000646
13.26458 9.51775 5.23208 0.009227 -0.011649 -0.016582
11.02321 8.46692 7.09135 0.006411 -0.025649 -0.003468
18.39337 11.47702 6.76218 0.019422 -0.032575 0.026286
19.50527 14.48591 6.80608 0.007033 -0.012408 0.001641
19.29971 8.42307 6.70655 0.028890 0.024539 0.065507
17.35319 6.39316 5.64945 -0.020823 0.093910 0.085300
17.19529 7.31059 8.57055 0.168227 0.076825 0.251609
8.22493 10.48291 2.61455 0.007448 -0.014034 -0.002902
9.04839 10.22994 5.14604 0.049185 0.018728 0.018258
5.56581 11.25097 2.08146 -0.000323 0.000832 0.000216
3.77137 11.95681 3.90163 0.000317 -0.001089 0.003890
18.31646 11.64238 5.11753 -0.010321 0.007129 -0.000644
18.98555 9.98151 7.12543 -0.000664 0.022807 -0.015928
19.38085 14.26849 5.14871 0.007682 0.010793 -0.005357
20.93318 15.31342 7.04181 0.003697 -0.006064 -0.013292
11.63456 9.55050 5.85026 -0.000136 0.011963 -0.011261
10.14877 9.22175 8.37213 0.007915 0.017438 0.022818
13.91782 11.11465 5.31988 -0.009472 -0.002605 -0.020254
17.94067 7.38053 6.98204 -0.030664 -0.068980 -0.149450
18.26002 7.68913 9.88107 -0.358992 -0.079790 -0.240869
18.40036 5.14158 5.08933 0.089916 -0.103770 0.006671
5.88266 9.99267 5.58753 0.000312 0.001199 0.004215
6.46697 11.58165 5.07215 -0.000156 -0.002101 -0.002335
7.46100 10.88947 2.15425 -0.005784 -0.002045 -0.002133
7.63419 7.50010 4.96636 -0.004910 -0.002772 0.001851
8.74058 7.58006 3.57765 -0.006164 -0.002481 0.001700
6.98590 7.61979 3.30818 -0.005091 -0.001788 -0.001696
3.08821 9.26509 2.47848 -0.001754 0.002449 -0.003399
3.41699 8.78629 4.16220 -0.002393 0.002699 -0.002205
4.55522 8.34372 2.87542 -0.005347 -0.001106 -0.000823
5.00992 11.71323 1.43437 -0.002611 0.002705 -0.001379
2.91909 11.70924 4.29107 0.004750 -0.003158 -0.001156
11.08514 11.20979 3.87797 0.003095 0.002234 0.002453
10.55853 11.98674 6.14177 -0.002142 -0.008865 -0.001164
13.98824 8.47203 6.02304 -0.003252 0.007804 -0.010979
13.32985 9.16910 3.78068 -0.011491 -0.009580 0.006555
10.07974 7.48357 6.48631 -0.000497 -0.000329 -0.000736
12.20792 7.78119 7.67942 -0.004658 0.002765 -0.001267
9.20073 9.55202 8.20715 -0.010366 -0.002009 -0.005033
10.62856 9.83142 9.03146 -0.010774 -0.010365 -0.012076
14.61305 11.41017 4.63721 -0.005291 -0.008555 -0.004072
14.08976 11.55776 6.21941 -0.022981 0.008349 -0.009081
19.45180 12.78269 8.57518 0.006660 0.002173 -0.001398
20.59904 12.37866 7.29216 0.015976 0.004228 -0.000233
18.69020 12.48704 4.78816 -0.003388 -0.002537 0.001193
16.68507 11.40211 8.58677 0.017423 0.004447 0.021979
16.02936 10.85467 7.02670 0.007372 -0.011979 0.018634
16.24687 12.59563 7.33644 0.008792 -0.020987 0.008725
18.05394 16.50266 7.03613 0.000360 0.006165 -0.001116
18.13838 15.60508 8.57140 0.004844 0.001545 -0.001981
17.11483 15.01146 7.24986 0.002137 0.000078 -0.000170
19.61663 15.01787 4.57888 0.000043 -0.008832 0.004953
20.94287 16.01381 7.71085 0.001644 0.021299 0.018062
19.64525 8.32223 5.25656 -0.000832 -0.004816 -0.020368
20.47586 8.01592 7.52971 -0.006156 0.001451 -0.012346
16.09913 5.75625 6.14407 0.001446 0.002787 0.002779
17.10734 7.25226 4.45789 -0.000698 0.008167 -0.003162
16.08230 8.29927 8.67158 -0.019750 -0.001959 -0.000825
16.68476 5.92260 8.75250 -0.012281 -0.025737 -0.003877
18.45158 8.65903 10.10356 0.040551 0.132294 0.036088
19.06502 7.10744 10.07735 0.169045 -0.098938 0.042730
19.14032 5.36253 4.42579 -0.030881 -0.003141 0.015276
18.68805 4.38395 5.70796 -0.032386 0.056448 -0.052566
-----------------------------------------------------------------------------------
total drift: 0.018384 -0.036046 0.018527
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.4981025951 eV
energy without entropy= -383.5476736260 energy(sigma->0) = -383.51462627
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.492 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 0.334 1.961
8 0.672 0.958 0.317 1.948
9 0.677 0.960 0.265 1.903
10 0.678 0.984 0.238 1.900
11 0.679 0.981 0.235 1.896
12 0.666 0.961 0.335 1.962
13 0.672 0.959 0.318 1.949
14 0.674 0.966 0.275 1.915
15 0.679 0.981 0.235 1.895
16 0.679 0.978 0.235 1.892
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 2.949 0.010 4.203
22 1.234 2.977 0.005 4.216
23 1.242 2.952 0.010 4.204
24 1.245 2.944 0.010 4.200
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 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.164
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.154 0.006 0.000 0.160
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 0.151 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 0.153
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 0.152
68 0.152 0.001 0.000 0.153
69 0.162 0.004 0.000 0.166
70 0.162 0.004 0.000 0.167
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.10 55.77 3.03 91.90
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): 703.849
User time (sec): 632.786
System time (sec): 71.064
Elapsed time (sec): 703.328
Maximum memory used (kb): 1290876.
Average memory used (kb): N/A
Minor page faults: 391307
Major page faults: 0
Voluntary context switches: 11470