./neb0_image02_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 04:05:29
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 0.360 0.551 0.414- 31 1.10 32 1.10 8 1.86 7 1.88
2 0.356 0.440 0.559- 34 1.10 35 1.10 36 1.10 7 1.87
3 0.453 0.482 0.395- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.631 0.641 0.349- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.599 0.547 0.502- 56 1.10 57 1.10 55 1.10 12 1.87
6 0.643 0.747 0.503- 60 1.10 59 1.10 58 1.10 13 1.87
7 0.337 0.525 0.524- 17 1.65 18 1.66 2 1.87 1 1.88
8 0.422 0.562 0.410- 20 1.66 19 1.68 1 1.86 3 1.87
9 0.231 0.528 0.558- 43 1.49 42 1.50 18 1.63 25 1.75
10 0.189 0.441 0.700- 45 1.49 44 1.49 27 1.73 25 1.75
11 0.212 0.382 0.518- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.588 0.579 0.387- 22 1.63 21 1.67 5 1.87 4 1.88
13 0.625 0.730 0.386- 24 1.66 23 1.68 4 1.86 6 1.87
14 0.582 0.454 0.246- 64 1.49 63 1.49 22 1.64 28 1.73
15 0.551 0.320 0.313- 66 1.49 65 1.49 30 1.72 28 1.76
16 0.649 0.351 0.315- 67 1.49 68 1.49 29 1.72 28 1.76
17 0.350 0.582 0.600- 33 0.98 7 1.65
18 0.282 0.523 0.517- 9 1.63 7 1.66
19 0.435 0.597 0.508- 40 0.97 8 1.68
20 0.435 0.613 0.327- 41 0.98 8 1.66
21 0.537 0.615 0.381- 54 0.99 12 1.67
22 0.588 0.514 0.319- 12 1.63 14 1.64
23 0.570 0.744 0.374- 61 0.97 13 1.68
24 0.653 0.779 0.316- 62 0.97 13 1.66
25 0.212 0.450 0.593- 9 1.75 10 1.75 11 1.76
26 0.206 0.403 0.407- 49 1.02 48 1.02 11 1.72
27 0.139 0.480 0.720- 51 1.02 50 1.02 10 1.73
28 0.595 0.376 0.290- 14 1.73 16 1.76 15 1.76
29 0.690 0.397 0.264- 69 1.02 70 1.02 16 1.72
30 0.527 0.276 0.226- 71 1.02 72 1.02 15 1.72
31 0.350 0.516 0.361- 1 1.10
32 0.345 0.600 0.397- 1 1.10
33 0.380 0.600 0.591- 17 0.98
34 0.347 0.401 0.510- 2 1.10
35 0.340 0.426 0.623- 2 1.10
36 0.392 0.438 0.569- 2 1.10
37 0.489 0.491 0.392- 3 1.10
38 0.443 0.457 0.332- 3 1.10
39 0.447 0.446 0.449- 3 1.10
40 0.465 0.612 0.515- 19 0.97
41 0.467 0.616 0.315- 20 0.98
42 0.230 0.572 0.639- 9 1.50
43 0.202 0.556 0.487- 9 1.49
44 0.183 0.368 0.714- 10 1.49
45 0.221 0.470 0.766- 10 1.49
46 0.255 0.345 0.523- 11 1.49
47 0.175 0.337 0.544- 11 1.49
48 0.233 0.418 0.371- 26 1.02
49 0.178 0.427 0.385- 26 1.02
50 0.138 0.530 0.735- 27 1.02
51 0.111 0.466 0.687- 27 1.02
52 0.664 0.623 0.368- 4 1.10
53 0.630 0.642 0.276- 4 1.10
54 0.540 0.664 0.377- 21 0.99
55 0.631 0.520 0.505- 5 1.10
56 0.572 0.511 0.522- 5 1.10
57 0.599 0.587 0.551- 5 1.10
58 0.638 0.799 0.521- 6 1.10
59 0.679 0.735 0.512- 6 1.10
60 0.624 0.716 0.551- 6 1.10
61 0.560 0.790 0.371- 23 0.97
62 0.671 0.815 0.341- 24 0.97
63 0.534 0.452 0.218- 14 1.49
64 0.611 0.470 0.169- 14 1.49
65 0.571 0.269 0.374- 15 1.49
66 0.514 0.357 0.356- 15 1.49
67 0.658 0.357 0.412- 16 1.49
68 0.653 0.279 0.287- 16 1.49
69 0.704 0.438 0.294- 29 1.02
70 0.693 0.400 0.196- 29 1.02
71 0.505 0.299 0.185- 30 1.02
72 0.545 0.241 0.192- 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)
0.360104390 0.551357440 0.413662450
0.355584770 0.439549780 0.559034080
0.452867770 0.481722440 0.394934750
0.630720360 0.641143500 0.349308280
0.598526400 0.546828370 0.501589040
0.643317370 0.746687170 0.502960610
0.336799740 0.524820650 0.524361900
0.421721410 0.562069990 0.409553030
0.231455090 0.527733900 0.558397910
0.189401430 0.441244500 0.700286520
0.212164110 0.381931970 0.517646800
0.587569830 0.578693860 0.386604530
0.625078140 0.729651840 0.385826580
0.582057540 0.453847270 0.246474260
0.551014170 0.319501420 0.313069950
0.649207220 0.350634740 0.314917190
0.349879940 0.581556450 0.600245680
0.281634840 0.523068860 0.517057800
0.434683740 0.596942930 0.508459970
0.434909470 0.613429080 0.326501340
0.537415450 0.614806880 0.381023600
0.588148300 0.514320530 0.319484550
0.570221260 0.744473130 0.374486070
0.652775690 0.779083940 0.315916580
0.211757440 0.449637420 0.592749300
0.206118130 0.403257500 0.407258810
0.138907250 0.480200110 0.720493920
0.594531640 0.375778940 0.289629450
0.690128430 0.396867640 0.263795970
0.527068680 0.276297460 0.226053670
0.350129370 0.515599760 0.361344920
0.344524040 0.599726020 0.396606490
0.379801460 0.599850830 0.590808150
0.346895680 0.401000530 0.509650010
0.339835540 0.425714980 0.622713140
0.391937390 0.438294020 0.569112280
0.488951430 0.491243660 0.391954630
0.443303280 0.457448080 0.331924090
0.446600250 0.446238220 0.449470680
0.465451350 0.611500020 0.514515400
0.466941920 0.615633170 0.315373680
0.229772930 0.571987710 0.638669510
0.202479570 0.555823540 0.486829110
0.182720260 0.368176620 0.714495310
0.220903310 0.470495290 0.766302150
0.255400060 0.345269440 0.523452480
0.174506720 0.337454820 0.544304260
0.233160090 0.417836340 0.371278630
0.178159860 0.426677310 0.385056700
0.138112510 0.529835860 0.735382350
0.110877520 0.466392400 0.687003310
0.664113750 0.622791460 0.368050970
0.629938450 0.641972340 0.275667620
0.539951900 0.663862250 0.376567560
0.630639370 0.520269390 0.504520560
0.572416310 0.511348970 0.522047380
0.599430890 0.587454680 0.551062760
0.638074880 0.799466680 0.521164730
0.678909460 0.735260140 0.512304220
0.624337360 0.716151290 0.550753960
0.559769710 0.790315700 0.371475270
0.670751440 0.814687260 0.341005080
0.534403910 0.451730080 0.217636770
0.611284910 0.469995500 0.169102570
0.570911150 0.268722190 0.374314290
0.514121170 0.357250790 0.356412010
0.658428290 0.356682410 0.412465320
0.653061210 0.279152050 0.286845020
0.703604340 0.437513180 0.294094250
0.693212340 0.399683210 0.196424900
0.504798170 0.299408890 0.185340640
0.544528770 0.240879490 0.192263910
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)
0.36010439 0.55135744 0.41366245
0.35558477 0.43954978 0.55903408
0.45286777 0.48172244 0.39493475
0.63072036 0.64114350 0.34930828
0.59852640 0.54682837 0.50158904
0.64331737 0.74668717 0.50296061
0.33679974 0.52482065 0.52436190
0.42172141 0.56206999 0.40955303
0.23145509 0.52773390 0.55839791
0.18940143 0.44124450 0.70028652
0.21216411 0.38193197 0.51764680
0.58756983 0.57869386 0.38660453
0.62507814 0.72965184 0.38582658
0.58205754 0.45384727 0.24647426
0.55101417 0.31950142 0.31306995
0.64920722 0.35063474 0.31491719
0.34987994 0.58155645 0.60024568
0.28163484 0.52306886 0.51705780
0.43468374 0.59694293 0.50845997
0.43490947 0.61342908 0.32650134
0.53741545 0.61480688 0.38102360
0.58814830 0.51432053 0.31948455
0.57022126 0.74447313 0.37448607
0.65277569 0.77908394 0.31591658
0.21175744 0.44963742 0.59274930
0.20611813 0.40325750 0.40725881
0.13890725 0.48020011 0.72049392
0.59453164 0.37577894 0.28962945
0.69012843 0.39686764 0.26379597
0.52706868 0.27629746 0.22605367
0.35012937 0.51559976 0.36134492
0.34452404 0.59972602 0.39660649
0.37980146 0.59985083 0.59080815
0.34689568 0.40100053 0.50965001
0.33983554 0.42571498 0.62271314
0.39193739 0.43829402 0.56911228
0.48895143 0.49124366 0.39195463
0.44330328 0.45744808 0.33192409
0.44660025 0.44623822 0.44947068
0.46545135 0.61150002 0.51451540
0.46694192 0.61563317 0.31537368
0.22977293 0.57198771 0.63866951
0.20247957 0.55582354 0.48682911
0.18272026 0.36817662 0.71449531
0.22090331 0.47049529 0.76630215
0.25540006 0.34526944 0.52345248
0.17450672 0.33745482 0.54430426
0.23316009 0.41783634 0.37127863
0.17815986 0.42667731 0.38505670
0.13811251 0.52983586 0.73538235
0.11087752 0.46639240 0.68700331
0.66411375 0.62279146 0.36805097
0.62993845 0.64197234 0.27566762
0.53995190 0.66386225 0.37656756
0.63063937 0.52026939 0.50452056
0.57241631 0.51134897 0.52204738
0.59943089 0.58745468 0.55106276
0.63807488 0.79946668 0.52116473
0.67890946 0.73526014 0.51230422
0.62433736 0.71615129 0.55075396
0.55976971 0.79031570 0.37147527
0.67075144 0.81468726 0.34100508
0.53440391 0.45173008 0.21763677
0.61128491 0.46999550 0.16910257
0.57091115 0.26872219 0.37431429
0.51412117 0.35725079 0.35641201
0.65842829 0.35668241 0.41246532
0.65306121 0.27915205 0.28684502
0.70360434 0.43751318 0.29409425
0.69321234 0.39968321 0.19642490
0.50479817 0.29940889 0.18534064
0.54452877 0.24087949 0.19226391
position of ions in cartesian coordinates (Angst):
10.80313170 11.02714880 6.20493675
10.66754310 8.79099560 8.38551120
13.58603310 9.63444880 5.92402125
18.92161080 12.82287000 5.23962420
17.95579200 10.93656740 7.52383560
19.29952110 14.93374340 7.54440915
10.10399220 10.49641300 7.86542850
12.65164230 11.24139980 6.14329545
6.94365270 10.55467800 8.37596865
5.68204290 8.82489000 10.50429780
6.36492330 7.63863940 7.76470200
17.62709490 11.57387720 5.79906795
18.75234420 14.59303680 5.78739870
17.46172620 9.07694540 3.69711390
16.53042510 6.39002840 4.69604925
19.47621660 7.01269480 4.72375785
10.49639820 11.63112900 9.00368520
8.44904520 10.46137720 7.75586700
13.04051220 11.93885860 7.62689955
13.04728410 12.26858160 4.89752010
16.12246350 12.29613760 5.71535400
17.64444900 10.28641060 4.79226825
17.10663780 14.88946260 5.61729105
19.58327070 15.58167880 4.73874870
6.35272320 8.99274840 8.89123950
6.18354390 8.06515000 6.10888215
4.16721750 9.60400220 10.80740880
17.83594920 7.51557880 4.34444175
20.70385290 7.93735280 3.95693955
15.81206040 5.52594920 3.39080505
10.50388110 10.31199520 5.42017380
10.33572120 11.99452040 5.94909735
11.39404380 11.99701660 8.86212225
10.40687040 8.02001060 7.64475015
10.19506620 8.51429960 9.34069710
11.75812170 8.76588040 8.53668420
14.66854290 9.82487320 5.87931945
13.29909840 9.14896160 4.97886135
13.39800750 8.92476440 6.74206020
13.96354050 12.23000040 7.71773100
14.00825760 12.31266340 4.73060520
6.89318790 11.43975420 9.58004265
6.07438710 11.11647080 7.30243665
5.48160780 7.36353240 10.71742965
6.62709930 9.40990580 11.49453225
7.66200180 6.90538880 7.85178720
5.23520160 6.74909640 8.16456390
6.99480270 8.35672680 5.56917945
5.34479580 8.53354620 5.77585050
4.14337530 10.59671720 11.03073525
3.32632560 9.32784800 10.30504965
19.92341250 12.45582920 5.52076455
18.89815350 12.83944680 4.13501430
16.19855700 13.27724500 5.64851340
18.91918110 10.40538780 7.56780840
17.17248930 10.22697940 7.83071070
17.98292670 11.74909360 8.26594140
19.14224640 15.98933360 7.81747095
20.36728380 14.70520280 7.68456330
18.73012080 14.32302580 8.26130940
16.79309130 15.80631400 5.57212905
20.12254320 16.29374520 5.11507620
16.03211730 9.03460160 3.26455155
18.33854730 9.39991000 2.53653855
17.12733450 5.37444380 5.61471435
15.42363510 7.14501580 5.34618015
19.75284870 7.13364820 6.18697980
19.59183630 5.58304100 4.30267530
21.10813020 8.75026360 4.41141375
20.79637020 7.99366420 2.94637350
15.14394510 5.98817780 2.78010960
16.33586310 4.81758980 2.88395865
--------------------------------------------------------------------------------------------------------
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 1508456. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7978. 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 2385
Maximum index for augmentation-charges 4257 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.085
Maximum number of real-space cells 2x 3x 4
Maximum number of reciprocal cells 4x 3x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 322
total energy-change (2. order) : 0.1509985E+04 (-0.4352133E+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 = 15596.61626973
-Hartree energ DENC = -21114.70206439
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.86208506
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.00311670
eigenvalues EBANDS = -1041.63763080
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1509.98549509 eV
energy without entropy = 1509.98861179 energy(sigma->0) = 1509.98653399
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 428
total energy-change (2. order) :-0.1255652E+04 (-0.1178611E+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 = 15596.61626973
-Hartree energ DENC = -21114.70206439
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.86208506
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03315801
eigenvalues EBANDS = -2297.32570353
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 254.33369707 eV
energy without entropy = 254.30053906 energy(sigma->0) = 254.32264440
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) :-0.6087584E+03 (-0.6046801E+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 = 15596.61626973
-Hartree energ DENC = -21114.70206439
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.86208506
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01961903
eigenvalues EBANDS = -2906.07053186
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -354.42467024 eV
energy without entropy = -354.44428927 energy(sigma->0) = -354.43120992
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.7877851E+02 (-0.7845075E+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 = 15596.61626973
-Hartree energ DENC = -21114.70206439
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.86208506
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03373674
eigenvalues EBANDS = -2984.86315856
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.20317923 eV
energy without entropy = -433.23691597 energy(sigma->0) = -433.21442481
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) :-0.1861120E+01 (-0.1858004E+01)
number of electron 183.9999941 magnetization
augmentation part 8.2878684 magnetization
Broyden mixing:
rms(total) = 0.42604E+01 rms(broyden)= 0.42579E+01
rms(prec ) = 0.44200E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15596.61626973
-Hartree energ DENC = -21114.70206439
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.86208506
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03397251
eigenvalues EBANDS = -2986.72451459
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.06429949 eV
energy without entropy = -435.09827200 energy(sigma->0) = -435.07562366
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.4586196E+02 (-0.1489126E+02)
number of electron 183.9999956 magnetization
augmentation part 6.4047549 magnetization
Broyden mixing:
rms(total) = 0.20813E+01 rms(broyden)= 0.20805E+01
rms(prec ) = 0.21189E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1520
1.1520
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15596.61626973
-Hartree energ DENC = -21540.61113371
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.17293798
PAW double counting = 10127.90219311 -9982.40830588
entropy T*S EENTRO = 0.04207038
eigenvalues EBANDS = -2535.15807805
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.20234084 eV
energy without entropy = -389.24441122 energy(sigma->0) = -389.21636430
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.3452913E+01 (-0.1254880E+01)
number of electron 183.9999958 magnetization
augmentation part 6.1090553 magnetization
Broyden mixing:
rms(total) = 0.10382E+01 rms(broyden)= 0.10379E+01
rms(prec ) = 0.10632E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2895
1.2895 1.2895
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15596.61626973
-Hartree energ DENC = -21680.85437914
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.38490887
PAW double counting = 15050.00412873 -14905.24417576
entropy T*S EENTRO = 0.04941129
eigenvalues EBANDS = -2398.94729763
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.74942832 eV
energy without entropy = -385.79883961 energy(sigma->0) = -385.76589875
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1405909E+01 (-0.2710010E+00)
number of electron 183.9999958 magnetization
augmentation part 6.2053219 magnetization
Broyden mixing:
rms(total) = 0.42603E+00 rms(broyden)= 0.42598E+00
rms(prec ) = 0.44462E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4771
2.2797 1.0759 1.0759
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15596.61626973
-Hartree energ DENC = -21751.20051866
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.33147126
PAW double counting = 17256.90635706 -17112.36477026
entropy T*S EENTRO = 0.02315057
eigenvalues EBANDS = -2330.89718486
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.34351956 eV
energy without entropy = -384.36667014 energy(sigma->0) = -384.35123642
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.5708448E+00 (-0.6700013E-01)
number of electron 183.9999958 magnetization
augmentation part 6.1770795 magnetization
Broyden mixing:
rms(total) = 0.92246E-01 rms(broyden)= 0.92164E-01
rms(prec ) = 0.11193E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3773
2.3025 1.0129 1.0129 1.1809
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15596.61626973
-Hartree energ DENC = -21833.43903068
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.55158280
PAW double counting = 18941.56886588 -18797.33461021
entropy T*S EENTRO = 0.02979247
eigenvalues EBANDS = -2252.00725035
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.77267477 eV
energy without entropy = -383.80246724 energy(sigma->0) = -383.78260560
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) : 0.4976047E-01 (-0.1159677E-01)
number of electron 183.9999959 magnetization
augmentation part 6.1639010 magnetization
Broyden mixing:
rms(total) = 0.72106E-01 rms(broyden)= 0.72033E-01
rms(prec ) = 0.88398E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3043
2.2358 1.4602 1.0441 1.0441 0.7373
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15596.61626973
-Hartree energ DENC = -21854.13405050
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.11034140
PAW double counting = 19016.03790440 -18871.76554536
entropy T*S EENTRO = 0.03400236
eigenvalues EBANDS = -2231.86354192
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.72291430 eV
energy without entropy = -383.75691666 energy(sigma->0) = -383.73424842
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.2147187E-01 (-0.6603550E-02)
number of electron 183.9999959 magnetization
augmentation part 6.1646228 magnetization
Broyden mixing:
rms(total) = 0.66038E-01 rms(broyden)= 0.65857E-01
rms(prec ) = 0.80615E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2777
2.0459 2.0459 1.1270 1.1270 0.9004 0.4199
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15596.61626973
-Hartree energ DENC = -21867.15610840
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.31067038
PAW double counting = 18996.88104706 -18852.54951412
entropy T*S EENTRO = 0.03370073
eigenvalues EBANDS = -2219.07921341
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.70144243 eV
energy without entropy = -383.73514316 energy(sigma->0) = -383.71267601
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.2067565E-01 (-0.8052203E-02)
number of electron 183.9999959 magnetization
augmentation part 6.1652012 magnetization
Broyden mixing:
rms(total) = 0.41327E-01 rms(broyden)= 0.41044E-01
rms(prec ) = 0.54435E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3582
2.5423 2.5423 1.0345 1.0345 1.0057 1.0057 0.3424
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15596.61626973
-Hartree energ DENC = -21882.17023144
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.56401698
PAW double counting = 18985.41271581 -18841.03120542
entropy T*S EENTRO = 0.03854779
eigenvalues EBANDS = -2204.35258583
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.68076678 eV
energy without entropy = -383.71931457 energy(sigma->0) = -383.69361604
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.1544082E-01 (-0.2716309E-02)
number of electron 183.9999959 magnetization
augmentation part 6.1610909 magnetization
Broyden mixing:
rms(total) = 0.18292E-01 rms(broyden)= 0.18239E-01
rms(prec ) = 0.29131E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3701
2.9820 2.5200 1.1104 1.1133 1.1133 0.8889 0.8889 0.3438
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15596.61626973
-Hartree energ DENC = -21902.05266379
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.91681503
PAW double counting = 18977.89419193 -18833.47618725
entropy T*S EENTRO = 0.03891051
eigenvalues EBANDS = -2184.84436772
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.66532596 eV
energy without entropy = -383.70423647 energy(sigma->0) = -383.67829613
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.4516391E-02 (-0.1216204E-02)
number of electron 183.9999959 magnetization
augmentation part 6.1585439 magnetization
Broyden mixing:
rms(total) = 0.17616E-01 rms(broyden)= 0.17602E-01
rms(prec ) = 0.24270E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3147
2.9369 2.5579 1.1417 1.1417 1.1658 0.8636 0.8412 0.8412 0.3426
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15596.61626973
-Hartree energ DENC = -21914.10735289
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.07290053
PAW double counting = 18964.58912252 -18820.15707820
entropy T*S EENTRO = 0.03868942
eigenvalues EBANDS = -2172.96409907
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.66984235 eV
energy without entropy = -383.70853177 energy(sigma->0) = -383.68273883
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.7487605E-02 (-0.7388316E-03)
number of electron 183.9999959 magnetization
augmentation part 6.1587677 magnetization
Broyden mixing:
rms(total) = 0.17952E-01 rms(broyden)= 0.17901E-01
rms(prec ) = 0.23776E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3148
3.3978 2.5129 1.3184 1.3184 1.0295 1.0295 0.8284 0.6853 0.6853 0.3429
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15596.61626973
-Hartree energ DENC = -21918.02650289
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09206097
PAW double counting = 18955.53522554 -18811.10129815
entropy T*S EENTRO = 0.04038055
eigenvalues EBANDS = -2169.07517130
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.67732996 eV
energy without entropy = -383.71771051 energy(sigma->0) = -383.69079014
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 284
total energy-change (2. order) :-0.8139375E-02 (-0.8154143E-03)
number of electron 183.9999959 magnetization
augmentation part 6.1580234 magnetization
Broyden mixing:
rms(total) = 0.21537E-01 rms(broyden)= 0.21437E-01
rms(prec ) = 0.25502E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4084
3.9339 2.4831 2.2717 1.0894 1.0894 1.1815 1.0052 0.8661 0.8661 0.3439
0.3625
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15596.61626973
-Hartree energ DENC = -21926.43653395
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16079768
PAW double counting = 18940.54784742 -18796.10537038
entropy T*S EENTRO = 0.03864295
eigenvalues EBANDS = -2160.74882837
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.68546933 eV
energy without entropy = -383.72411228 energy(sigma->0) = -383.69835031
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1179783E-01 (-0.4155566E-03)
number of electron 183.9999959 magnetization
augmentation part 6.1581838 magnetization
Broyden mixing:
rms(total) = 0.10449E-01 rms(broyden)= 0.10344E-01
rms(prec ) = 0.12455E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4577
5.0428 2.6203 2.3746 1.2420 1.0644 1.0644 0.8526 0.8526 0.8523 0.8523
0.3420 0.3325
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15596.61626973
-Hartree energ DENC = -21933.44169287
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20295456
PAW double counting = 18938.43397859 -18793.99015388
entropy T*S EENTRO = 0.04036735
eigenvalues EBANDS = -2153.80069624
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.69726716 eV
energy without entropy = -383.73763451 energy(sigma->0) = -383.71072294
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.4838839E-02 (-0.1261277E-03)
number of electron 183.9999959 magnetization
augmentation part 6.1580723 magnetization
Broyden mixing:
rms(total) = 0.52373E-02 rms(broyden)= 0.52331E-02
rms(prec ) = 0.66289E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4685
5.4759 2.6232 2.3830 1.3133 0.9987 0.9987 1.0634 1.0634 0.8644 0.8644
0.7646 0.3406 0.3371
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15596.61626973
-Hartree energ DENC = -21936.70172232
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21809621
PAW double counting = 18932.45646065 -18788.01102515
entropy T*S EENTRO = 0.04020016
eigenvalues EBANDS = -2150.56209087
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.70210600 eV
energy without entropy = -383.74230615 energy(sigma->0) = -383.71550605
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.7125096E-02 (-0.8544502E-04)
number of electron 183.9999959 magnetization
augmentation part 6.1578540 magnetization
Broyden mixing:
rms(total) = 0.41588E-02 rms(broyden)= 0.41486E-02
rms(prec ) = 0.52275E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5214
6.0432 2.8350 2.4546 1.4077 1.4077 0.8997 0.8997 1.0323 1.0323 0.9455
0.8321 0.8321 0.3404 0.3376
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15596.61626973
-Hartree energ DENC = -21938.15784351
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21424322
PAW double counting = 18934.80264259 -18790.35674367
entropy T*S EENTRO = 0.04018228
eigenvalues EBANDS = -2149.10968734
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.70923110 eV
energy without entropy = -383.74941337 energy(sigma->0) = -383.72262519
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.6385665E-02 (-0.3023520E-04)
number of electron 183.9999959 magnetization
augmentation part 6.1575488 magnetization
Broyden mixing:
rms(total) = 0.22557E-02 rms(broyden)= 0.22530E-02
rms(prec ) = 0.29330E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6016
6.9280 3.1550 2.3112 2.3112 0.9518 0.9518 1.1335 1.0762 1.0762 0.8495
0.8495 0.8760 0.8760 0.3404 0.3377
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15596.61626973
-Hartree energ DENC = -21939.43459577
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21126041
PAW double counting = 18940.04645236 -18795.60105166
entropy T*S EENTRO = 0.04045447
eigenvalues EBANDS = -2147.83611189
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.71561676 eV
energy without entropy = -383.75607123 energy(sigma->0) = -383.72910158
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.4275538E-02 (-0.2538203E-04)
number of electron 183.9999959 magnetization
augmentation part 6.1577154 magnetization
Broyden mixing:
rms(total) = 0.20233E-02 rms(broyden)= 0.20170E-02
rms(prec ) = 0.24408E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6155
7.1937 3.4240 2.3098 2.1544 1.2627 1.2627 0.9094 0.9094 1.0875 1.0538
0.9584 0.9584 0.8433 0.8433 0.3404 0.3376
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15596.61626973
-Hartree energ DENC = -21940.07023901
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20316517
PAW double counting = 18941.52001951 -18797.07313135
entropy T*S EENTRO = 0.04065819
eigenvalues EBANDS = -2147.19834013
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.71989230 eV
energy without entropy = -383.76055049 energy(sigma->0) = -383.73344503
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.2152620E-02 (-0.9735259E-05)
number of electron 183.9999959 magnetization
augmentation part 6.1576331 magnetization
Broyden mixing:
rms(total) = 0.18837E-02 rms(broyden)= 0.18830E-02
rms(prec ) = 0.22078E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6919
7.7451 3.9441 2.4489 2.4489 1.7744 0.9369 0.9369 1.2758 1.0776 1.0776
0.8865 0.8865 0.8702 0.8875 0.8875 0.3404 0.3376
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15596.61626973
-Hartree energ DENC = -21940.21079010
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19903540
PAW double counting = 18941.86946580 -18797.42255712
entropy T*S EENTRO = 0.04065293
eigenvalues EBANDS = -2147.05582716
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.72204492 eV
energy without entropy = -383.76269785 energy(sigma->0) = -383.73559590
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 284
total energy-change (2. order) :-0.1453242E-02 (-0.7574021E-05)
number of electron 183.9999959 magnetization
augmentation part 6.1575906 magnetization
Broyden mixing:
rms(total) = 0.91900E-03 rms(broyden)= 0.90723E-03
rms(prec ) = 0.10676E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7105
8.1372 4.3070 2.5178 2.5178 1.6260 1.2416 1.2416 0.9181 0.9181 1.1236
1.1236 0.8544 0.8544 0.9451 0.9451 0.8393 0.3404 0.3376
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15596.61626973
-Hartree energ DENC = -21940.31431301
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19581681
PAW double counting = 18941.82624586 -18797.37909215
entropy T*S EENTRO = 0.04052993
eigenvalues EBANDS = -2146.95066093
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.72349816 eV
energy without entropy = -383.76402809 energy(sigma->0) = -383.73700814
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.4719210E-03 (-0.1744872E-05)
number of electron 183.9999959 magnetization
augmentation part 6.1575366 magnetization
Broyden mixing:
rms(total) = 0.79492E-03 rms(broyden)= 0.79435E-03
rms(prec ) = 0.91130E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7400
8.2625 4.8015 2.6483 2.6483 1.8325 0.9442 0.9442 1.1647 1.1647 1.2045
1.2045 1.0675 1.0675 0.8741 0.8741 0.8392 0.8392 0.3404 0.3376
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15596.61626973
-Hartree energ DENC = -21940.35801425
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19576821
PAW double counting = 18942.04203627 -18797.59502870
entropy T*S EENTRO = 0.04056221
eigenvalues EBANDS = -2146.90726915
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.72397008 eV
energy without entropy = -383.76453229 energy(sigma->0) = -383.73749082
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.3853459E-03 (-0.1879519E-05)
number of electron 183.9999959 magnetization
augmentation part 6.1575242 magnetization
Broyden mixing:
rms(total) = 0.38967E-03 rms(broyden)= 0.38861E-03
rms(prec ) = 0.45363E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7265
8.2645 5.0751 2.6645 2.6645 1.9132 1.4888 1.1407 1.1407 0.9269 0.9269
1.0938 1.0938 1.1328 0.8709 0.8709 0.8707 0.8707 0.8421 0.3404 0.3376
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15596.61626973
-Hartree energ DENC = -21940.36709062
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19510054
PAW double counting = 18941.44896892 -18797.00191486
entropy T*S EENTRO = 0.04059753
eigenvalues EBANDS = -2146.89799227
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.72435543 eV
energy without entropy = -383.76495296 energy(sigma->0) = -383.73788794
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.9822836E-04 (-0.3470237E-06)
number of electron 183.9999959 magnetization
augmentation part 6.1575470 magnetization
Broyden mixing:
rms(total) = 0.26357E-03 rms(broyden)= 0.26224E-03
rms(prec ) = 0.32009E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7601
8.4329 5.3732 2.8996 2.6945 1.8775 1.8775 1.2722 1.2722 0.9419 0.9419
1.1230 1.1230 1.0479 1.0479 0.8590 0.8590 0.9819 0.8297 0.8297 0.3404
0.3376
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15596.61626973
-Hartree energ DENC = -21940.36513196
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19484273
PAW double counting = 18941.41543971 -18796.96832553
entropy T*S EENTRO = 0.04061138
eigenvalues EBANDS = -2146.89986531
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.72445366 eV
energy without entropy = -383.76506503 energy(sigma->0) = -383.73799078
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.1327994E-03 (-0.5578892E-06)
number of electron 183.9999959 magnetization
augmentation part 6.1575629 magnetization
Broyden mixing:
rms(total) = 0.25095E-03 rms(broyden)= 0.25081E-03
rms(prec ) = 0.27650E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7888
8.6085 5.8394 3.3442 2.4147 2.4147 2.0900 1.2017 1.2017 0.9313 0.9313
1.0917 1.0917 1.1213 1.1213 0.8686 0.8686 0.9276 0.9276 0.8396 0.8396
0.3404 0.3376
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15596.61626973
-Hartree energ DENC = -21940.37592592
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19473295
PAW double counting = 18941.13715262 -18796.68996340
entropy T*S EENTRO = 0.04059959
eigenvalues EBANDS = -2146.88915762
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.72458645 eV
energy without entropy = -383.76518604 energy(sigma->0) = -383.73811965
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.4754883E-04 (-0.1954628E-06)
number of electron 183.9999959 magnetization
augmentation part 6.1575582 magnetization
Broyden mixing:
rms(total) = 0.16125E-03 rms(broyden)= 0.16122E-03
rms(prec ) = 0.17966E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8041
8.6373 6.1132 3.6598 2.5471 2.5471 1.9176 1.2977 1.2977 0.9369 0.9369
1.2673 1.2673 1.1300 1.1300 0.8677 0.8677 0.9448 0.9448 0.8414 0.8324
0.8324 0.3404 0.3376
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15596.61626973
-Hartree energ DENC = -21940.38625040
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19496054
PAW double counting = 18941.13825973 -18796.69115039
entropy T*S EENTRO = 0.04060554
eigenvalues EBANDS = -2146.87903436
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.72463400 eV
energy without entropy = -383.76523955 energy(sigma->0) = -383.73816918
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.2807866E-04 (-0.1999567E-06)
number of electron 183.9999959 magnetization
augmentation part 6.1575421 magnetization
Broyden mixing:
rms(total) = 0.12743E-03 rms(broyden)= 0.12715E-03
rms(prec ) = 0.13719E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8051
8.6909 6.3401 3.9527 2.6235 2.4645 2.1225 1.2094 1.2094 1.4878 0.9367
0.9367 1.0834 1.0834 1.2217 1.0605 1.0605 0.8637 0.8637 0.8972 0.8972
0.8195 0.8195 0.3404 0.3376
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15596.61626973
-Hartree energ DENC = -21940.39055785
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19506298
PAW double counting = 18941.16243291 -18796.71539622
entropy T*S EENTRO = 0.04060467
eigenvalues EBANDS = -2146.87478390
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.72466208 eV
energy without entropy = -383.76526676 energy(sigma->0) = -383.73819697
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1198802E-04 (-0.5659924E-07)
number of electron 183.9999959 magnetization
augmentation part 6.1575375 magnetization
Broyden mixing:
rms(total) = 0.10530E-03 rms(broyden)= 0.10524E-03
rms(prec ) = 0.11376E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8230
8.8011 6.5584 4.1984 2.6258 2.6258 2.1979 1.7593 1.2327 1.2327 0.9387
0.9387 1.1733 1.1733 1.1527 1.1527 0.8636 0.8636 0.9923 0.9923 0.8740
0.8740 0.8381 0.8381 0.3404 0.3376
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15596.61626973
-Hartree energ DENC = -21940.39412568
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19505210
PAW double counting = 18941.16162383 -18796.71456773
entropy T*S EENTRO = 0.04060201
eigenvalues EBANDS = -2146.87123393
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.72467407 eV
energy without entropy = -383.76527608 energy(sigma->0) = -383.73820807
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.6971082E-05 (-0.4380882E-07)
number of electron 183.9999959 magnetization
augmentation part 6.1575375 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15596.61626973
-Hartree energ DENC = -21940.39616923
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19505706
PAW double counting = 18941.17433672 -18796.72725234
entropy T*S EENTRO = 0.04060286
eigenvalues EBANDS = -2146.86923143
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.72468104 eV
energy without entropy = -383.76528390 energy(sigma->0) = -383.73821533
--------------------------------------------------------------------------------------------------------
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 -57.2772 2 -57.2995 3 -57.3898 4 -57.9591 5 -57.8692
6 -58.2817 7 -92.9504 8 -92.9736 9 -93.1270 10 -92.9466
11 -92.9167 12 -93.5738 13 -93.8558 14 -93.4033 15 -93.0011
16 -93.1488 17 -79.2586 18 -79.7224 19 -79.9300 20 -79.5292
21 -80.0364 22 -80.1320 23 -80.8107 24 -80.5374 25 -72.0902
26 -72.3005 27 -72.4613 28 -72.1681 29 -72.6706 30 -72.3337
31 -41.3798 32 -41.2951 33 -43.3408 34 -41.1138 35 -41.0738
36 -41.1282 37 -41.2137 38 -41.1980 39 -41.2016 40 -44.2400
41 -43.7320 42 -39.9019 43 -39.8118 44 -39.9758 45 -39.9651
46 -39.8845 47 -39.9377 48 -43.0093 49 -43.0321 50 -43.1379
51 -43.1567 52 -42.0571 53 -41.9819 54 -43.9177 55 -41.6635
56 -41.6240 57 -41.7034 58 -42.0949 59 -42.0660 60 -42.0429
61 -45.1177 62 -44.9582 63 -40.1435 64 -40.1379 65 -40.0745
66 -40.0448 67 -40.0825 68 -40.0727 69 -43.4113 70 -43.3717
71 -43.0773 72 -43.0913
E-fermi : -5.3085 XC(G=0): -1.0335 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3331 2.00000
2 -24.8028 2.00000
3 -24.5506 2.00000
4 -24.4247 2.00000
5 -24.0315 2.00000
6 -24.0042 2.00000
7 -23.8020 2.00000
8 -23.4812 2.00000
9 -20.8342 2.00000
10 -20.6246 2.00000
11 -20.5078 2.00000
12 -20.4478 2.00000
13 -19.8077 2.00000
14 -19.6457 2.00000
15 -17.5688 2.00000
16 -17.0959 2.00000
17 -16.8356 2.00000
18 -16.6931 2.00000
19 -16.3485 2.00000
20 -16.0339 2.00000
21 -14.1276 2.00000
22 -13.7307 2.00000
23 -13.5213 2.00000
24 -13.0121 2.00000
25 -12.8797 2.00000
26 -12.8768 2.00000
27 -12.7599 2.00000
28 -12.5696 2.00000
29 -12.2350 2.00000
30 -12.0305 2.00000
31 -11.8123 2.00000
32 -11.7647 2.00000
33 -11.5862 2.00000
34 -11.5056 2.00000
35 -11.4924 2.00000
36 -11.4268 2.00000
37 -10.8955 2.00000
38 -10.5224 2.00000
39 -10.4720 2.00000
40 -10.3375 2.00000
41 -10.1316 2.00000
42 -10.0116 2.00000
43 -9.8530 2.00000
44 -9.7987 2.00000
45 -9.7291 2.00000
46 -9.7213 2.00000
47 -9.6587 2.00000
48 -9.6153 2.00000
49 -9.4791 2.00000
50 -9.4535 2.00000
51 -9.3782 2.00000
52 -9.2522 2.00000
53 -9.1717 2.00000
54 -9.1113 2.00000
55 -9.0362 2.00000
56 -8.9649 2.00000
57 -8.8500 2.00000
58 -8.7890 2.00000
59 -8.7636 2.00000
60 -8.5685 2.00000
61 -8.5372 2.00000
62 -8.4936 2.00000
63 -8.3737 2.00000
64 -8.2693 2.00000
65 -8.2479 2.00000
66 -8.1887 2.00000
67 -8.0752 2.00000
68 -7.8919 2.00000
69 -7.8397 2.00000
70 -7.7155 2.00000
71 -7.5696 2.00000
72 -7.5233 2.00000
73 -7.4782 2.00000
74 -7.4125 2.00000
75 -7.3988 2.00000
76 -7.2489 2.00000
77 -7.1716 2.00000
78 -7.1544 2.00000
79 -7.0108 2.00000
80 -6.9911 2.00000
81 -6.7909 2.00000
82 -6.6175 2.00000
83 -6.5103 2.00000
84 -6.4096 2.00000
85 -6.2910 2.00000
86 -6.2453 2.00000
87 -6.1791 2.00000
88 -5.7935 2.00321
89 -5.7769 2.00455
90 -5.5131 2.05478
91 -5.4985 2.03824
92 -5.4428 1.89923
93 -1.0555 -0.00000
94 -0.6097 -0.00000
95 -0.4541 -0.00000
96 -0.3676 -0.00000
97 -0.3307 -0.00000
98 -0.2135 -0.00000
99 -0.1179 -0.00000
100 0.0942 0.00000
101 0.1367 0.00000
102 0.1523 0.00000
103 0.1962 0.00000
104 0.2867 0.00000
105 0.3394 0.00000
106 0.3787 0.00000
107 0.4252 0.00000
108 0.4543 0.00000
109 0.4854 0.00000
110 0.5185 0.00000
111 0.5491 0.00000
112 0.6017 0.00000
113 0.6256 0.00000
114 0.6457 0.00000
115 0.7250 0.00000
116 0.7369 0.00000
117 0.7478 0.00000
118 0.7826 0.00000
119 0.8157 0.00000
120 0.8761 0.00000
121 0.8994 0.00000
122 0.9290 0.00000
123 0.9495 0.00000
124 0.9726 0.00000
125 0.9993 0.00000
126 1.0274 0.00000
127 1.0546 0.00000
128 1.0748 0.00000
129 1.0924 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
10.161 13.511 0.001 -0.003 -0.001 -0.002 0.009 0.005
13.511 17.965 0.001 -0.004 -0.002 -0.003 0.012 0.006
0.001 0.001 -4.300 -0.002 0.001 8.415 0.004 -0.002
-0.003 -0.004 -0.002 -4.296 -0.002 0.004 8.407 0.003
-0.001 -0.002 0.001 -0.002 -4.294 -0.002 0.003 8.404
-0.002 -0.003 8.415 0.004 -0.002 -18.601 -0.008 0.004
0.009 0.012 0.004 8.407 0.003 -0.008 -18.585 -0.007
0.005 0.006 -0.002 0.003 8.404 0.004 -0.007 -18.579
total augmentation occupancy for first ion, spin component: 1
7.273 -3.084 0.058 -0.174 -0.108 0.008 -0.027 -0.017
-3.084 1.333 -0.042 0.139 0.082 -0.004 0.015 0.009
0.058 -0.042 1.592 -0.001 0.000 0.139 0.005 -0.003
-0.174 0.139 -0.001 1.596 -0.006 0.005 0.129 0.003
-0.108 0.082 0.000 -0.006 1.598 -0.003 0.003 0.126
0.008 -0.004 0.139 0.005 -0.003 0.012 0.001 -0.000
-0.027 0.015 0.005 0.129 0.003 0.001 0.011 0.001
-0.017 0.009 -0.003 0.003 0.126 -0.000 0.001 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 4830.24918 5212.48065 5553.87398 2001.35124 932.91138 -2159.22866
Hartree 6591.01067 7286.35817 8063.02352 1728.13709 761.42260 -1978.21579
E(xc) -723.03321 -723.77407 -724.95574 0.69750 0.41176 -0.18563
Local -13355.20486-14476.04465-15653.28942 -3702.86305 -1667.15666 4142.28713
n-local -65.03045 -63.10535 -66.61717 0.67363 0.54603 0.51878
augment 8.16457 9.82155 13.56905 -1.42741 -1.09186 -0.18719
Kinetic 2689.39301 2730.23814 2789.92992 -26.39888 -26.83674 -5.06157
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.6883477 -11.2628216 -11.7031176 0.1701275 0.2065219 -0.0729292
in kB -2.0807562 -2.0050042 -2.0833855 0.0302860 0.0367650 -0.0129828
external PRESSURE = -2.0563820 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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-.812E+02 -.954E+02 -.180E+02 0.859E+02 0.102E+03 0.210E+02 -.470E+01 -.617E+01 -.298E+01 -.541E-04 -.829E-04 -.476E-04
0.333E+02 0.688E+01 0.467E+02 -.362E+02 -.693E+01 -.476E+02 0.295E+01 0.476E-01 0.902E+00 0.194E-05 -.305E-04 0.244E-06
-.318E+02 -.616E+01 0.639E+02 0.336E+02 0.684E+01 -.663E+02 -.182E+01 -.672E+00 0.242E+01 -.365E-04 -.106E-04 0.630E-05
-.140E+02 0.543E+02 -.348E+02 0.151E+02 -.564E+02 0.367E+02 -.116E+01 0.211E+01 -.190E+01 -.426E-04 0.380E-04 -.286E-04
0.294E+02 0.203E+02 -.221E+02 -.317E+02 -.187E+02 0.235E+02 0.233E+01 -.155E+01 -.138E+01 0.163E-04 -.328E-04 -.277E-04
-.375E+02 0.235E+02 -.495E+02 0.380E+02 -.233E+02 0.525E+02 -.561E+00 -.218E+00 -.301E+01 -.458E-04 0.573E-05 0.831E-05
-.325E+02 0.595E+02 0.875E+01 0.328E+02 -.625E+02 -.959E+01 -.269E+00 0.293E+01 0.841E+00 -.735E-04 0.388E-04 0.385E-05
-.752E+02 -.488E+02 -.252E+02 0.781E+02 0.546E+02 0.285E+02 -.295E+01 -.574E+01 -.327E+01 -.300E-04 0.153E-04 0.235E-04
-.473E+02 0.554E+01 0.874E+02 0.480E+02 -.519E+01 -.946E+02 -.712E+00 -.348E+00 0.719E+01 -.484E-04 0.573E-05 -.188E-04
0.586E+02 -.410E+01 0.620E+02 -.634E+02 0.734E+01 -.663E+02 0.482E+01 -.323E+01 0.427E+01 0.861E-04 -.494E-04 0.804E-04
-.322E+02 0.785E+02 0.510E+02 0.358E+02 -.836E+02 -.545E+02 -.365E+01 0.509E+01 0.353E+01 -.831E-04 0.116E-03 0.629E-04
-----------------------------------------------------------------------------------------------
-.103E+03 -.615E+02 0.492E+01 -.291E-12 0.426E-13 0.568E-12 0.103E+03 0.615E+02 -.493E+01 -.298E-03 -.132E-02 -.126E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.80313 11.02715 6.20494 -0.017303 0.002339 0.008248
10.66754 8.79100 8.38551 0.022564 -0.008903 0.020036
13.58603 9.63445 5.92402 -0.018672 0.010532 0.013389
18.92161 12.82287 5.23962 -0.010685 0.003202 0.005897
17.95579 10.93657 7.52384 -0.009295 0.005096 0.002005
19.29952 14.93374 7.54441 0.000509 -0.000998 0.003805
10.10399 10.49641 7.86543 -0.154386 -0.032614 -0.057056
12.65164 11.24140 6.14330 0.047480 -0.013134 -0.034261
6.94365 10.55468 8.37597 -0.145082 0.001707 0.056340
5.68204 8.82489 10.50430 -0.006396 0.018583 -0.018263
6.36492 7.63864 7.76470 -0.007863 0.024654 0.006104
17.62709 11.57388 5.79907 -0.007880 0.044178 0.025128
18.75234 14.59304 5.78740 -0.009004 -0.003657 -0.004229
17.46173 9.07695 3.69711 -0.039528 -0.019620 0.022695
16.53043 6.39003 4.69605 -0.098675 -0.092647 -0.069683
19.47622 7.01269 4.72376 -0.100791 -0.046021 0.029917
10.49640 11.63113 9.00369 0.011478 0.024571 0.026609
8.44905 10.46138 7.75587 0.286351 -0.000877 -0.048432
13.04051 11.93886 7.62690 -0.001862 -0.006522 0.016345
13.04728 12.26858 4.89752 0.011436 -0.014077 0.015027
16.12246 12.29614 5.71535 -0.004437 -0.014759 -0.000079
17.64445 10.28641 4.79227 -0.004700 -0.043412 -0.039994
17.10664 14.88946 5.61729 0.002200 -0.000620 0.003941
19.58327 15.58168 4.73875 -0.004149 -0.000183 -0.001537
6.35272 8.99275 8.89124 0.003310 0.001038 0.002178
6.18354 8.06515 6.10888 0.023334 -0.000751 -0.000207
4.16722 9.60400 10.80741 0.023045 0.004866 0.006588
17.83595 7.51558 4.34444 0.106176 0.067476 -0.002136
20.70385 7.93735 3.95694 0.040692 0.040021 -0.046519
15.81206 5.52595 3.39081 0.028189 0.028338 0.107543
10.50388 10.31200 5.42017 0.003320 -0.001549 0.002964
10.33572 11.99452 5.94910 0.004556 -0.004874 -0.000760
11.39404 11.99702 8.86212 0.003122 -0.000068 0.002641
10.40687 8.02001 7.64475 -0.003570 0.001414 -0.004772
10.19507 8.51430 9.34070 -0.002133 0.001747 -0.007620
11.75812 8.76588 8.53668 -0.023249 -0.001579 -0.002557
14.66854 9.82487 5.87932 0.006868 -0.011108 0.007323
13.29910 9.14896 4.97886 0.001303 -0.010381 0.002807
13.39801 8.92476 6.74206 -0.000383 -0.012974 0.005765
13.96354 12.23000 7.71773 0.001230 -0.006041 0.004703
14.00826 12.31266 4.73061 0.002255 -0.008077 0.009423
6.89319 11.43975 9.58004 0.002851 0.001617 -0.005364
6.07439 11.11647 7.30244 -0.001535 0.002327 0.004108
5.48161 7.36353 10.71743 0.008437 -0.006055 0.002439
6.62710 9.40991 11.49453 0.012030 0.004293 0.002740
7.66200 6.90539 7.85179 0.001903 -0.003730 -0.001079
5.23520 6.74910 8.16456 -0.003545 0.002541 -0.001168
6.99480 8.35673 5.56918 -0.007214 0.000080 0.004453
5.34480 8.53355 5.77585 -0.010292 0.011915 -0.003443
4.14338 10.59672 11.03074 0.004013 -0.008895 -0.002502
3.32633 9.32785 10.30505 0.001951 -0.002950 -0.000465
19.92341 12.45583 5.52076 0.003731 -0.002711 -0.000599
18.89815 12.83945 4.13501 -0.001359 0.000045 -0.006142
16.19856 13.27725 5.64851 -0.002010 0.016966 -0.001738
18.91918 10.40539 7.56781 -0.006116 0.000771 0.001587
17.17249 10.22698 7.83071 -0.008689 0.003189 -0.001631
17.98293 11.74909 8.26594 -0.007886 0.001972 -0.005296
19.14225 15.98933 7.81747 0.000315 -0.002187 -0.000686
20.36728 14.70520 7.68456 -0.000168 -0.001242 -0.001184
18.73012 14.32303 8.26131 0.000932 0.000961 -0.002859
16.79309 15.80631 5.57213 -0.002384 0.000254 0.000343
20.12254 16.29375 5.11508 -0.001455 0.001835 -0.001478
16.03212 9.03460 3.26455 0.011617 0.003044 -0.003162
18.33855 9.39991 2.53654 0.011335 0.007941 -0.006375
17.12733 5.37444 5.61471 0.007794 0.008188 -0.001199
15.42364 7.14502 5.34618 0.011916 0.001456 -0.002932
19.75285 7.13365 6.18698 0.005390 0.008542 -0.001395
19.59184 5.58304 4.30268 0.007427 0.021239 0.001936
21.10813 8.75026 4.41141 0.006886 0.005191 0.004970
20.79637 7.99366 2.94637 -0.002318 0.001669 0.007194
15.14395 5.98818 2.78011 -0.017217 0.012331 -0.024351
16.33586 4.81759 2.88396 0.014290 -0.014916 -0.024034
-----------------------------------------------------------------------------------
total drift: -0.019995 -0.008178 -0.009267
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.7246810413 eV
energy without entropy= -383.7652839007 energy(sigma->0) = -383.73821533
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.671 1.495 0.013 2.178
2 0.672 1.504 0.017 2.193
3 0.672 1.505 0.017 2.194
4 0.671 1.493 0.013 2.177
5 0.672 1.505 0.017 2.194
6 0.671 1.504 0.017 2.193
7 0.667 0.956 0.331 1.953
8 0.673 0.961 0.316 1.950
9 0.674 0.967 0.277 1.918
10 0.679 0.981 0.235 1.895
11 0.679 0.980 0.236 1.896
12 0.664 0.956 0.335 1.955
13 0.672 0.959 0.317 1.948
14 0.671 0.965 0.277 1.914
15 0.678 0.982 0.237 1.897
16 0.679 0.979 0.239 1.897
17 1.245 2.947 0.011 4.202
18 1.233 2.979 0.004 4.217
19 1.244 2.945 0.010 4.199
20 1.247 2.940 0.011 4.197
21 1.243 2.946 0.010 4.199
22 1.230 2.990 0.004 4.224
23 1.241 2.955 0.010 4.205
24 1.245 2.944 0.010 4.200
25 0.976 2.187 0.006 3.169
26 0.961 2.240 0.014 3.216
27 0.965 2.231 0.014 3.209
28 0.974 2.197 0.006 3.177
29 0.959 2.245 0.014 3.217
30 0.962 2.239 0.014 3.215
31 0.159 0.002 0.000 0.162
32 0.158 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 0.163
36 0.162 0.002 0.000 0.164
37 0.162 0.002 0.000 0.164
38 0.162 0.002 0.000 0.164
39 0.162 0.002 0.000 0.164
40 0.154 0.006 0.000 0.160
41 0.152 0.006 0.000 0.158
42 0.152 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.152 0.001 0.000 0.152
45 0.151 0.001 0.000 0.152
46 0.152 0.001 0.000 0.152
47 0.152 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.161 0.004 0.000 0.165
51 0.161 0.004 0.000 0.165
52 0.159 0.002 0.000 0.162
53 0.158 0.002 0.000 0.160
54 0.146 0.006 0.000 0.152
55 0.161 0.002 0.000 0.164
56 0.161 0.002 0.000 0.163
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.163
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.153
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.152
68 0.152 0.001 0.000 0.152
69 0.161 0.004 0.000 0.165
70 0.161 0.004 0.000 0.165
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.08 55.79 3.04 91.91
total amount of memory used by VASP MPI-rank0 1508456. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7978. 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): 312.883
User time (sec): 308.082
System time (sec): 4.802
Elapsed time (sec): 313.003
Maximum memory used (kb): 2892092.
Average memory used (kb): N/A
Minor page faults: 244927
Major page faults: 0
Voluntary context switches: 3810