./iterations/neb0_image05_iter10_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 00:28:54
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 0.366 0.566 0.412- 31 1.10 32 1.10 8 1.87 7 1.88
2 0.361 0.454 0.558- 34 1.10 36 1.10 35 1.10 7 1.87
3 0.458 0.496 0.393- 37 1.09 39 1.09 38 1.10 8 1.87
4 0.625 0.627 0.350- 52 1.10 53 1.10 13 1.86 12 1.87
5 0.593 0.532 0.503- 57 1.10 56 1.10 55 1.10 12 1.86
6 0.638 0.732 0.504- 60 1.10 59 1.10 58 1.10 13 1.87
7 0.343 0.539 0.523- 17 1.65 18 1.66 2 1.87 1 1.88
8 0.428 0.576 0.408- 20 1.67 19 1.69 3 1.87 1 1.87
9 0.237 0.542 0.557- 43 1.49 42 1.50 18 1.63 25 1.75
10 0.195 0.456 0.699- 45 1.49 44 1.49 27 1.73 25 1.75
11 0.218 0.396 0.517- 46 1.49 47 1.49 26 1.72 25 1.76
12 0.583 0.564 0.388- 22 1.63 21 1.67 5 1.86 4 1.87
13 0.620 0.715 0.387- 24 1.66 23 1.68 4 1.86 6 1.87
14 0.576 0.439 0.248- 64 1.49 63 1.49 22 1.64 28 1.73
15 0.545 0.305 0.315- 66 1.49 65 1.49 30 1.73 28 1.76
16 0.644 0.336 0.316- 68 1.49 67 1.49 29 1.72 28 1.76
17 0.356 0.596 0.599- 33 0.98 7 1.65
18 0.287 0.538 0.516- 9 1.63 7 1.66
19 0.440 0.612 0.507- 40 0.97 8 1.69
20 0.440 0.629 0.325- 41 0.98 8 1.67
21 0.533 0.601 0.383- 54 0.98 12 1.67
22 0.583 0.500 0.321- 12 1.63 14 1.64
23 0.565 0.730 0.376- 61 0.97 13 1.68
24 0.647 0.765 0.317- 62 0.97 13 1.66
25 0.217 0.464 0.592- 9 1.75 10 1.75 11 1.76
26 0.212 0.418 0.406- 49 1.02 48 1.02 11 1.72
27 0.144 0.495 0.719- 51 1.02 50 1.02 10 1.73
28 0.589 0.361 0.291- 14 1.73 15 1.76 16 1.76
29 0.685 0.382 0.265- 69 1.02 70 1.02 16 1.72
30 0.521 0.262 0.227- 71 1.02 72 1.02 15 1.73
31 0.356 0.530 0.360- 1 1.10
32 0.350 0.614 0.395- 1 1.10
33 0.385 0.614 0.590- 17 0.98
34 0.353 0.415 0.509- 2 1.10
35 0.346 0.440 0.622- 2 1.10
36 0.398 0.453 0.568- 2 1.10
37 0.494 0.506 0.390- 3 1.09
38 0.449 0.472 0.330- 3 1.10
39 0.452 0.461 0.448- 3 1.09
40 0.471 0.626 0.513- 19 0.97
41 0.472 0.630 0.313- 20 0.98
42 0.235 0.586 0.638- 9 1.50
43 0.208 0.570 0.486- 9 1.49
44 0.188 0.383 0.713- 10 1.49
45 0.226 0.485 0.765- 10 1.49
46 0.261 0.360 0.522- 11 1.49
47 0.180 0.352 0.543- 11 1.49
48 0.239 0.432 0.370- 26 1.02
49 0.184 0.441 0.384- 26 1.02
50 0.144 0.544 0.734- 27 1.02
51 0.116 0.481 0.686- 27 1.02
52 0.659 0.608 0.369- 4 1.10
53 0.624 0.628 0.277- 4 1.10
54 0.535 0.650 0.378- 21 0.98
55 0.625 0.506 0.506- 5 1.10
56 0.567 0.497 0.523- 5 1.10
57 0.594 0.573 0.552- 5 1.10
58 0.632 0.785 0.522- 6 1.10
59 0.673 0.721 0.514- 6 1.10
60 0.619 0.702 0.552- 6 1.10
61 0.554 0.776 0.373- 23 0.97
62 0.665 0.800 0.342- 24 0.97
63 0.529 0.437 0.219- 14 1.49
64 0.606 0.455 0.170- 14 1.49
65 0.565 0.254 0.376- 15 1.49
66 0.508 0.343 0.358- 15 1.49
67 0.653 0.342 0.414- 16 1.49
68 0.647 0.265 0.288- 16 1.49
69 0.698 0.423 0.295- 29 1.02
70 0.687 0.385 0.198- 29 1.02
71 0.499 0.285 0.186- 30 1.02
72 0.539 0.226 0.194- 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)
0.365738220 0.565902600 0.412492480
0.361324930 0.454033410 0.557874440
0.458275540 0.495541600 0.393464750
0.625184310 0.626825310 0.350465760
0.593052820 0.532348640 0.502849530
0.637631910 0.732300070 0.504200260
0.342500540 0.539307040 0.523184790
0.427703670 0.576278490 0.407959730
0.237037780 0.541979390 0.557351140
0.194879100 0.455630480 0.698967480
0.217919560 0.396234610 0.516521180
0.582655530 0.564180330 0.387960920
0.619522640 0.715269280 0.387054920
0.576327890 0.439350600 0.247747740
0.545317500 0.305211040 0.314729550
0.643562320 0.335975690 0.316108810
0.355551560 0.595959970 0.599185110
0.287320330 0.537512400 0.516174850
0.440113510 0.611950470 0.507109020
0.439873360 0.628804990 0.324827560
0.532778890 0.601375170 0.382546000
0.582807670 0.499906200 0.320807130
0.564584430 0.730071350 0.375501810
0.647268060 0.764583630 0.317200900
0.217332790 0.463844750 0.591621320
0.211807580 0.417517910 0.406151130
0.144423400 0.494618290 0.719226890
0.588831130 0.361285760 0.290790240
0.684528710 0.382158630 0.265044730
0.521363900 0.261935070 0.227424440
0.355712150 0.530148320 0.360186570
0.350082890 0.614227930 0.395462540
0.385416750 0.614367500 0.589519720
0.352630780 0.415432240 0.508533630
0.345607840 0.440203220 0.621584100
0.397673740 0.452804800 0.567809350
0.493853710 0.505664930 0.390329110
0.448795980 0.471895620 0.330313550
0.452136140 0.460515640 0.448136590
0.471006460 0.625865970 0.513172740
0.471864500 0.629676220 0.313223470
0.235295520 0.586202480 0.637669740
0.208145140 0.570144560 0.485786020
0.188173900 0.382548720 0.713320740
0.226402210 0.484795470 0.765073700
0.261161480 0.359678000 0.522340390
0.180306240 0.351557570 0.543128270
0.238815240 0.432074730 0.370052220
0.183800810 0.440803980 0.383925870
0.143669590 0.544226470 0.734204460
0.116413440 0.480889200 0.685654800
0.658508560 0.608467650 0.369261000
0.624373730 0.627576220 0.276860020
0.534947410 0.650235140 0.377939620
0.625167690 0.505804740 0.505509370
0.566945300 0.496820050 0.523137770
0.593982040 0.572862170 0.552441590
0.632374330 0.785083860 0.522390560
0.673222820 0.720915500 0.513593300
0.618655060 0.701767190 0.551994200
0.554175890 0.775950540 0.372602400
0.665146040 0.800310940 0.342240460
0.528750680 0.437476100 0.219148820
0.605626780 0.455483410 0.170431210
0.565232200 0.254256670 0.375566910
0.508451480 0.343035130 0.357681440
0.652735390 0.342069560 0.413698620
0.647238560 0.264540470 0.288056640
0.697752700 0.422970660 0.295350190
0.687492590 0.385118050 0.197667340
0.499166220 0.285166610 0.186486710
0.538792800 0.226408840 0.193521260
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)
0.36573822 0.56590260 0.41249248
0.36132493 0.45403341 0.55787444
0.45827554 0.49554160 0.39346475
0.62518431 0.62682531 0.35046576
0.59305282 0.53234864 0.50284953
0.63763191 0.73230007 0.50420026
0.34250054 0.53930704 0.52318479
0.42770367 0.57627849 0.40795973
0.23703778 0.54197939 0.55735114
0.19487910 0.45563048 0.69896748
0.21791956 0.39623461 0.51652118
0.58265553 0.56418033 0.38796092
0.61952264 0.71526928 0.38705492
0.57632789 0.43935060 0.24774774
0.54531750 0.30521104 0.31472955
0.64356232 0.33597569 0.31610881
0.35555156 0.59595997 0.59918511
0.28732033 0.53751240 0.51617485
0.44011351 0.61195047 0.50710902
0.43987336 0.62880499 0.32482756
0.53277889 0.60137517 0.38254600
0.58280767 0.49990620 0.32080713
0.56458443 0.73007135 0.37550181
0.64726806 0.76458363 0.31720090
0.21733279 0.46384475 0.59162132
0.21180758 0.41751791 0.40615113
0.14442340 0.49461829 0.71922689
0.58883113 0.36128576 0.29079024
0.68452871 0.38215863 0.26504473
0.52136390 0.26193507 0.22742444
0.35571215 0.53014832 0.36018657
0.35008289 0.61422793 0.39546254
0.38541675 0.61436750 0.58951972
0.35263078 0.41543224 0.50853363
0.34560784 0.44020322 0.62158410
0.39767374 0.45280480 0.56780935
0.49385371 0.50566493 0.39032911
0.44879598 0.47189562 0.33031355
0.45213614 0.46051564 0.44813659
0.47100646 0.62586597 0.51317274
0.47186450 0.62967622 0.31322347
0.23529552 0.58620248 0.63766974
0.20814514 0.57014456 0.48578602
0.18817390 0.38254872 0.71332074
0.22640221 0.48479547 0.76507370
0.26116148 0.35967800 0.52234039
0.18030624 0.35155757 0.54312827
0.23881524 0.43207473 0.37005222
0.18380081 0.44080398 0.38392587
0.14366959 0.54422647 0.73420446
0.11641344 0.48088920 0.68565480
0.65850856 0.60846765 0.36926100
0.62437373 0.62757622 0.27686002
0.53494741 0.65023514 0.37793962
0.62516769 0.50580474 0.50550937
0.56694530 0.49682005 0.52313777
0.59398204 0.57286217 0.55244159
0.63237433 0.78508386 0.52239056
0.67322282 0.72091550 0.51359330
0.61865506 0.70176719 0.55199420
0.55417589 0.77595054 0.37260240
0.66514604 0.80031094 0.34224046
0.52875068 0.43747610 0.21914882
0.60562678 0.45548341 0.17043121
0.56523220 0.25425667 0.37556691
0.50845148 0.34303513 0.35768144
0.65273539 0.34206956 0.41369862
0.64723856 0.26454047 0.28805664
0.69775270 0.42297066 0.29535019
0.68749259 0.38511805 0.19766734
0.49916622 0.28516661 0.18648671
0.53879280 0.22640884 0.19352126
position of ions in cartesian coordinates (Angst):
10.97214660 11.31805200 6.18738720
10.83974790 9.08066820 8.36811660
13.74826620 9.91083200 5.90197125
18.75552930 12.53650620 5.25698640
17.79158460 10.64697280 7.54274295
19.12895730 14.64600140 7.56300390
10.27501620 10.78614080 7.84777185
12.83111010 11.52556980 6.11939595
7.11113340 10.83958780 8.36026710
5.84637300 9.11260960 10.48451220
6.53758680 7.92469220 7.74781770
17.47966590 11.28360660 5.81941380
18.58567920 14.30538560 5.80582380
17.28983670 8.78701200 3.71621610
16.35952500 6.10422080 4.72094325
19.30686960 6.71951380 4.74163215
10.66654680 11.91919940 8.98777665
8.61960990 10.75024800 7.74262275
13.20340530 12.23900940 7.60663530
13.19620080 12.57609980 4.87241340
15.98336670 12.02750340 5.73819000
17.48423010 9.99812400 4.81210695
16.93753290 14.60142700 5.63252715
19.41804180 15.29167260 4.75801350
6.51998370 9.27689500 8.87431980
6.35422740 8.35035820 6.09226695
4.33270200 9.89236580 10.78840335
17.66493390 7.22571520 4.36185360
20.53586130 7.64317260 3.97567095
15.64091700 5.23870140 3.41136660
10.67136450 10.60296640 5.40279855
10.50248670 12.28455860 5.93193810
11.56250250 12.28735000 8.84279580
10.57892340 8.30864480 7.62800445
10.36823520 8.80406440 9.32376150
11.93021220 9.05609600 8.51714025
14.81561130 10.11329860 5.85493665
13.46387940 9.43791240 4.95470325
13.56408420 9.21031280 6.72204885
14.13019380 12.51731940 7.69759110
14.15593500 12.59352440 4.69835205
7.05886560 11.72404960 9.56504610
6.24435420 11.40289120 7.28679030
5.64521700 7.65097440 10.69981110
6.79206630 9.69590940 11.47610550
7.83484440 7.19356000 7.83510585
5.40918720 7.03115140 8.14692405
7.16445720 8.64149460 5.55078330
5.51402430 8.81607960 5.75888805
4.31008770 10.88452940 11.01306690
3.49240320 9.61778400 10.28482200
19.75525680 12.16935300 5.53891500
18.73121190 12.55152440 4.15290030
16.04842230 13.00470280 5.66909430
18.75503070 10.11609480 7.58264055
17.00835900 9.93640100 7.84706655
17.81946120 11.45724340 8.28662385
18.97122990 15.70167720 7.83585840
20.19668460 14.41831000 7.70389950
18.55965180 14.03534380 8.27991300
16.62527670 15.51901080 5.58903600
19.95438120 16.00621880 5.13360690
15.86252040 8.74952200 3.28723230
18.16880340 9.10966820 2.55646815
16.95696600 5.08513340 5.63350365
15.25354440 6.86070260 5.36522160
19.58206170 6.84139120 6.20547930
19.41715680 5.29080940 4.32084960
20.93258100 8.45941320 4.43025285
20.62477770 7.70236100 2.96501010
14.97498660 5.70333220 2.79730065
16.16378400 4.52817680 2.90281890
--------------------------------------------------------------------------------------------------------
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 1508466. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7988. kBytes
fftplans : 324100. kBytes
grid : 807441. kBytes
one-center: 221. kBytes
wavefun : 338716. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 97 NGY = 65 NGZ = 49
(NGX =300 NGY =196 NGZ =160)
gives a total of 308945 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 184.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2392
Maximum index for augmentation-charges 4249 (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) : 0.1512251E+04 (-0.4353836E+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 = 16141.68430670
-Hartree energ DENC = -21658.51120106
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.13688499
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04086450
eigenvalues EBANDS = -1040.94995729
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1512.25085003 eV
energy without entropy = 1512.20998552 energy(sigma->0) = 1512.23722852
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 428
total energy-change (2. order) :-0.1259307E+04 (-0.1181825E+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 = 16141.68430670
-Hartree energ DENC = -21658.51120106
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.13688499
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03779996
eigenvalues EBANDS = -2300.25414058
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 252.94360219 eV
energy without entropy = 252.90580224 energy(sigma->0) = 252.93100221
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 356
total energy-change (2. order) :-0.6096753E+03 (-0.6058165E+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 = 16141.68430670
-Hartree energ DENC = -21658.51120106
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.13688499
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02610378
eigenvalues EBANDS = -2909.91773869
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -356.73169209 eV
energy without entropy = -356.75779587 energy(sigma->0) = -356.74039335
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.7639468E+02 (-0.7606906E+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 = 16141.68430670
-Hartree energ DENC = -21658.51120106
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.13688499
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03301362
eigenvalues EBANDS = -2986.31932567
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.12636924 eV
energy without entropy = -433.15938286 energy(sigma->0) = -433.13737378
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.1789234E+01 (-0.1785783E+01)
number of electron 184.0000034 magnetization
augmentation part 8.2893819 magnetization
Broyden mixing:
rms(total) = 0.42607E+01 rms(broyden)= 0.42581E+01
rms(prec ) = 0.44203E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16141.68430670
-Hartree energ DENC = -21658.51120106
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.13688499
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03336448
eigenvalues EBANDS = -2988.10891032
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.91560303 eV
energy without entropy = -434.94896750 energy(sigma->0) = -434.92672452
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.4583342E+02 (-0.1490973E+02)
number of electron 184.0000024 magnetization
augmentation part 6.4044170 magnetization
Broyden mixing:
rms(total) = 0.20795E+01 rms(broyden)= 0.20787E+01
rms(prec ) = 0.21172E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1522
1.1522
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16141.68430670
-Hartree energ DENC = -22083.44085161
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.40137279
PAW double counting = 10124.56080761 -9979.06212572
entropy T*S EENTRO = 0.04032144
eigenvalues EBANDS = -2537.50771761
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.08218080 eV
energy without entropy = -389.12250225 energy(sigma->0) = -389.09562129
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.3468107E+01 (-0.1245615E+01)
number of electron 184.0000023 magnetization
augmentation part 6.1085145 magnetization
Broyden mixing:
rms(total) = 0.10372E+01 rms(broyden)= 0.10370E+01
rms(prec ) = 0.10620E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2905
1.2905 1.2905
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16141.68430670
-Hartree energ DENC = -22223.46282900
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.59692323
PAW double counting = 15037.77903689 -14893.01407206
entropy T*S EENTRO = 0.04470566
eigenvalues EBANDS = -2401.48385063
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.61407362 eV
energy without entropy = -385.65877928 energy(sigma->0) = -385.62897551
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1401402E+01 (-0.2337441E+00)
number of electron 184.0000024 magnetization
augmentation part 6.2069842 magnetization
Broyden mixing:
rms(total) = 0.43054E+00 rms(broyden)= 0.43045E+00
rms(prec ) = 0.45059E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4666
2.2532 1.0733 1.0733
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16141.68430670
-Hartree energ DENC = -22295.73071556
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.55090087
PAW double counting = 17241.23840285 -17096.69035897
entropy T*S EENTRO = 0.03829377
eigenvalues EBANDS = -2331.54520638
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.21267112 eV
energy without entropy = -384.25096489 energy(sigma->0) = -384.22543571
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.5602822E+00 (-0.1335263E+00)
number of electron 184.0000024 magnetization
augmentation part 6.1790894 magnetization
Broyden mixing:
rms(total) = 0.11129E+00 rms(broyden)= 0.11112E+00
rms(prec ) = 0.13027E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3247
2.3184 1.0386 1.0386 0.9033
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16141.68430670
-Hartree energ DENC = -22375.44855075
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.64577009
PAW double counting = 18875.46144344 -18731.21735680
entropy T*S EENTRO = 0.02358420
eigenvalues EBANDS = -2255.04329142
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.65238894 eV
energy without entropy = -383.67597314 energy(sigma->0) = -383.66025034
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.6153299E-01 (-0.1520147E-01)
number of electron 184.0000024 magnetization
augmentation part 6.1646805 magnetization
Broyden mixing:
rms(total) = 0.85676E-01 rms(broyden)= 0.85600E-01
rms(prec ) = 0.10172E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2491
2.2906 1.2205 0.9107 0.9118 0.9118
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16141.68430670
-Hartree energ DENC = -22395.22815377
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.25455242
PAW double counting = 18997.17908719 -18852.91554081
entropy T*S EENTRO = 0.02665324
eigenvalues EBANDS = -2235.83346652
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.59085596 eV
energy without entropy = -383.61750920 energy(sigma->0) = -383.59974037
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.2160272E-01 (-0.1215415E-01)
number of electron 184.0000023 magnetization
augmentation part 6.1654112 magnetization
Broyden mixing:
rms(total) = 0.76535E-01 rms(broyden)= 0.76333E-01
rms(prec ) = 0.91967E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2308
2.1061 1.7889 1.1061 1.1061 0.8396 0.4379
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16141.68430670
-Hartree energ DENC = -22405.98679955
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.41991744
PAW double counting = 18986.00069422 -18841.68516327
entropy T*S EENTRO = 0.02864196
eigenvalues EBANDS = -2225.27255634
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.56925324 eV
energy without entropy = -383.59789520 energy(sigma->0) = -383.57880056
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.2745369E-01 (-0.1057729E-01)
number of electron 184.0000024 magnetization
augmentation part 6.1660767 magnetization
Broyden mixing:
rms(total) = 0.42401E-01 rms(broyden)= 0.42100E-01
rms(prec ) = 0.56140E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2629
2.2748 2.2748 1.0918 1.0918 0.8709 0.8709 0.3657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16141.68430670
-Hartree energ DENC = -22421.62779171
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.66812627
PAW double counting = 18962.88143254 -18818.50352658
entropy T*S EENTRO = 0.03574259
eigenvalues EBANDS = -2209.92179495
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54179955 eV
energy without entropy = -383.57754213 energy(sigma->0) = -383.55371374
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.1341644E-01 (-0.1518964E-02)
number of electron 184.0000024 magnetization
augmentation part 6.1636841 magnetization
Broyden mixing:
rms(total) = 0.28641E-01 rms(broyden)= 0.28618E-01
rms(prec ) = 0.40662E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3140
2.5022 2.5022 1.1601 1.1601 0.9475 0.9314 0.9314 0.3773
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16141.68430670
-Hartree energ DENC = -22437.28065618
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.95738779
PAW double counting = 18962.39280284 -18817.98689420
entropy T*S EENTRO = 0.03904996
eigenvalues EBANDS = -2194.57608562
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52838311 eV
energy without entropy = -383.56743308 energy(sigma->0) = -383.54139977
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 356
total energy-change (2. order) : 0.1772676E-03 (-0.2795223E-02)
number of electron 184.0000023 magnetization
augmentation part 6.1590025 magnetization
Broyden mixing:
rms(total) = 0.50290E-01 rms(broyden)= 0.50162E-01
rms(prec ) = 0.57324E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2675
2.5951 2.5951 1.2399 1.2399 1.0755 1.0755 0.7181 0.4837 0.3847
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16141.68430670
-Hartree energ DENC = -22452.02905717
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16917580
PAW double counting = 18949.36402950 -18804.93945548
entropy T*S EENTRO = 0.03737260
eigenvalues EBANDS = -2180.05628340
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52820584 eV
energy without entropy = -383.56557844 energy(sigma->0) = -383.54066338
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.8195337E-03 (-0.3333319E-02)
number of electron 184.0000023 magnetization
augmentation part 6.1577406 magnetization
Broyden mixing:
rms(total) = 0.17921E-01 rms(broyden)= 0.17659E-01
rms(prec ) = 0.25276E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2836
3.1263 2.6044 1.3537 1.3537 1.0139 1.0139 0.9346 0.6031 0.4504 0.3826
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16141.68430670
-Hartree energ DENC = -22457.80285472
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.23956002
PAW double counting = 18940.35189462 -18795.92047071
entropy T*S EENTRO = 0.04030125
eigenvalues EBANDS = -2174.36346812
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52902538 eV
energy without entropy = -383.56932662 energy(sigma->0) = -383.54245913
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.7186230E-02 (-0.1217757E-02)
number of electron 184.0000023 magnetization
augmentation part 6.1575940 magnetization
Broyden mixing:
rms(total) = 0.25195E-01 rms(broyden)= 0.25132E-01
rms(prec ) = 0.29618E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3234
3.5222 2.5122 1.3666 1.3666 1.2312 1.0818 1.0818 0.8305 0.8305 0.3672
0.3672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16141.68430670
-Hartree energ DENC = -22467.18271897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.32776759
PAW double counting = 18924.27754116 -18779.83278200
entropy T*S EENTRO = 0.03868956
eigenvalues EBANDS = -2165.09072125
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53621161 eV
energy without entropy = -383.57490117 energy(sigma->0) = -383.54910813
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.7821509E-02 (-0.3397141E-03)
number of electron 184.0000024 magnetization
augmentation part 6.1579499 magnetization
Broyden mixing:
rms(total) = 0.86002E-02 rms(broyden)= 0.85324E-02
rms(prec ) = 0.11951E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3412
4.0043 2.4677 1.4795 1.4795 1.1522 1.1522 1.1001 0.8882 0.8882 0.7470
0.3676 0.3676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16141.68430670
-Hartree energ DENC = -22473.16433712
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.37616205
PAW double counting = 18916.76294167 -18772.31474364
entropy T*S EENTRO = 0.04027046
eigenvalues EBANDS = -2159.17033884
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54403312 eV
energy without entropy = -383.58430358 energy(sigma->0) = -383.55745660
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.9536172E-02 (-0.1326715E-03)
number of electron 184.0000024 magnetization
augmentation part 6.1580216 magnetization
Broyden mixing:
rms(total) = 0.14893E-01 rms(broyden)= 0.14872E-01
rms(prec ) = 0.17366E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5392
5.6573 2.5236 2.3703 1.8040 1.0739 1.0739 1.1453 1.1453 0.8631 0.8631
0.7586 0.3716 0.3598
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16141.68430670
-Hartree energ DENC = -22477.88370097
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.39243126
PAW double counting = 18911.41429482 -18766.96149371
entropy T*S EENTRO = 0.04050384
eigenvalues EBANDS = -2154.48161683
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.55356929 eV
energy without entropy = -383.59407313 energy(sigma->0) = -383.56707057
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.1171801E-01 (-0.1826039E-03)
number of electron 184.0000024 magnetization
augmentation part 6.1579744 magnetization
Broyden mixing:
rms(total) = 0.92546E-02 rms(broyden)= 0.91572E-02
rms(prec ) = 0.10334E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5125
5.9607 2.6911 2.4635 1.3166 1.3166 1.2839 1.0986 1.0986 0.9104 0.9104
0.6969 0.6969 0.3722 0.3583
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16141.68430670
-Hartree energ DENC = -22483.14724996
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.40811607
PAW double counting = 18911.12557163 -18766.67143296
entropy T*S EENTRO = 0.04293702
eigenvalues EBANDS = -2149.24924139
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.56528730 eV
energy without entropy = -383.60822432 energy(sigma->0) = -383.57959964
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.2643645E-02 (-0.8849647E-04)
number of electron 184.0000024 magnetization
augmentation part 6.1572875 magnetization
Broyden mixing:
rms(total) = 0.71852E-02 rms(broyden)= 0.71834E-02
rms(prec ) = 0.79591E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4740
6.0755 2.7807 2.5073 1.3387 1.3387 1.2130 1.1121 1.1121 0.9672 0.9672
0.7337 0.7337 0.3718 0.3594 0.4989
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16141.68430670
-Hartree energ DENC = -22483.84627381
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.40997960
PAW double counting = 18912.69161094 -18768.23875427
entropy T*S EENTRO = 0.04295895
eigenvalues EBANDS = -2148.55346465
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.56793095 eV
energy without entropy = -383.61088989 energy(sigma->0) = -383.58225060
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.2742446E-02 (-0.1948606E-04)
number of electron 184.0000024 magnetization
augmentation part 6.1574218 magnetization
Broyden mixing:
rms(total) = 0.41084E-02 rms(broyden)= 0.41057E-02
rms(prec ) = 0.47240E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5408
6.6566 3.1402 2.4355 1.6419 1.6419 1.0602 1.0602 1.1053 1.1053 0.8406
0.8406 0.9310 0.7947 0.6676 0.3720 0.3588
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16141.68430670
-Hartree energ DENC = -22484.27517512
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.40654515
PAW double counting = 18915.37138145 -18770.91822201
entropy T*S EENTRO = 0.04307818
eigenvalues EBANDS = -2148.12429334
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.57067339 eV
energy without entropy = -383.61375157 energy(sigma->0) = -383.58503279
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.3431138E-02 (-0.2502971E-04)
number of electron 184.0000024 magnetization
augmentation part 6.1574426 magnetization
Broyden mixing:
rms(total) = 0.17216E-02 rms(broyden)= 0.17019E-02
rms(prec ) = 0.21812E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5781
7.2279 3.4102 2.3674 1.9161 1.9161 1.2686 0.9674 0.9674 1.0030 1.0030
0.8845 0.8845 0.8659 0.8010 0.6139 0.3720 0.3588
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16141.68430670
-Hartree energ DENC = -22484.98446329
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.40186249
PAW double counting = 18917.12914654 -18772.67579055
entropy T*S EENTRO = 0.04343967
eigenvalues EBANDS = -2147.41431168
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.57410453 eV
energy without entropy = -383.61754420 energy(sigma->0) = -383.58858442
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.2201672E-02 (-0.1799935E-04)
number of electron 184.0000024 magnetization
augmentation part 6.1574492 magnetization
Broyden mixing:
rms(total) = 0.31175E-02 rms(broyden)= 0.31111E-02
rms(prec ) = 0.35294E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5707
7.4389 3.5313 2.2059 2.2059 1.8126 1.0685 1.0685 1.2694 1.0831 1.0831
0.9887 0.8698 0.8698 0.7040 0.7040 0.6375 0.3720 0.3589
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16141.68430670
-Hartree energ DENC = -22485.35637746
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.39783115
PAW double counting = 18918.82571881 -18774.37201493
entropy T*S EENTRO = 0.04392153
eigenvalues EBANDS = -2147.04139760
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.57630620 eV
energy without entropy = -383.62022774 energy(sigma->0) = -383.59094671
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) :-0.6148614E-03 (-0.8934105E-05)
number of electron 184.0000024 magnetization
augmentation part 6.1571968 magnetization
Broyden mixing:
rms(total) = 0.23988E-02 rms(broyden)= 0.23975E-02
rms(prec ) = 0.27401E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5469
7.5793 3.6329 2.3553 2.3553 1.4755 1.4755 1.0887 1.0887 1.1257 1.1257
0.9745 0.8889 0.8889 0.7198 0.6608 0.6608 0.3720 0.3588 0.5634
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16141.68430670
-Hartree energ DENC = -22485.49639468
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.39722035
PAW double counting = 18918.69443256 -18774.24090597
entropy T*S EENTRO = 0.04439258
eigenvalues EBANDS = -2146.90167820
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.57692106 eV
energy without entropy = -383.62131364 energy(sigma->0) = -383.59171859
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.3294609E-03 (-0.1161712E-05)
number of electron 184.0000024 magnetization
augmentation part 6.1572662 magnetization
Broyden mixing:
rms(total) = 0.16993E-02 rms(broyden)= 0.16978E-02
rms(prec ) = 0.20375E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5397
7.7587 3.7307 2.3606 2.3606 1.4063 1.4063 1.3372 1.0599 1.0599 1.1062
1.1062 0.9246 0.9246 0.7492 0.7492 0.7039 0.7039 0.6149 0.3720 0.3589
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16141.68430670
-Hartree energ DENC = -22485.58647511
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.39644282
PAW double counting = 18918.37101102 -18773.91728905
entropy T*S EENTRO = 0.04471612
eigenvalues EBANDS = -2146.81166863
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.57725053 eV
energy without entropy = -383.62196665 energy(sigma->0) = -383.59215590
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.2773329E-03 (-0.1424689E-05)
number of electron 184.0000024 magnetization
augmentation part 6.1572735 magnetization
Broyden mixing:
rms(total) = 0.13210E-02 rms(broyden)= 0.13190E-02
rms(prec ) = 0.16943E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4711
7.7542 3.7252 2.3660 2.3660 1.4400 1.4400 1.2993 1.0579 1.0579 1.0967
1.0967 0.9270 0.9270 0.7480 0.7480 0.7109 0.7109 0.6130 0.3720 0.3589
0.0780
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16141.68430670
-Hartree energ DENC = -22485.69097176
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.39655171
PAW double counting = 18918.24776079 -18773.79401824
entropy T*S EENTRO = 0.04514112
eigenvalues EBANDS = -2146.70800378
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.57752786 eV
energy without entropy = -383.62266898 energy(sigma->0) = -383.59257490
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) : 0.3704550E-04 (-0.8846164E-06)
number of electron 184.0000024 magnetization
augmentation part 6.1572435 magnetization
Broyden mixing:
rms(total) = 0.13071E-02 rms(broyden)= 0.13070E-02
rms(prec ) = 0.16590E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4660
7.7705 3.7087 2.4048 2.4048 1.4316 1.2245 1.2245 1.0419 1.0419 1.1459
1.1459 1.0745 1.0745 0.8060 0.8060 0.7246 0.7246 0.6558 0.3720 0.3588
0.6102 0.5008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16141.68430670
-Hartree energ DENC = -22485.66459947
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.39651073
PAW double counting = 18918.22224583 -18773.76848347
entropy T*S EENTRO = 0.04502728
eigenvalues EBANDS = -2146.73420400
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.57749081 eV
energy without entropy = -383.62251809 energy(sigma->0) = -383.59249990
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.2172054E-04 (-0.1540371E-06)
number of electron 184.0000024 magnetization
augmentation part 6.1572275 magnetization
Broyden mixing:
rms(total) = 0.14366E-02 rms(broyden)= 0.14365E-02
rms(prec ) = 0.17836E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6084
7.9979 3.7488 2.5185 2.4350 2.4350 1.8630 1.8630 1.4456 1.4456 1.1170
1.1170 1.0517 1.0517 0.9381 0.8478 0.8478 0.7256 0.7256 0.7602 0.7602
0.3720 0.3588 0.5682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16141.68430670
-Hartree energ DENC = -22485.67374450
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.39666141
PAW double counting = 18918.05363129 -18773.59984211
entropy T*S EENTRO = 0.04499049
eigenvalues EBANDS = -2146.72522140
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.57751253 eV
energy without entropy = -383.62250303 energy(sigma->0) = -383.59250936
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) :-0.2873776E-03 (-0.1621269E-04)
number of electron 184.0000023 magnetization
augmentation part 6.1571910 magnetization
Broyden mixing:
rms(total) = 0.27229E-02 rms(broyden)= 0.27211E-02
rms(prec ) = 0.28941E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5704
8.0277 3.8569 3.0103 2.2411 2.2411 1.9593 1.6445 1.6445 1.1868 1.1868
1.2668 1.0108 1.0108 0.9562 0.8716 0.8716 0.7152 0.7152 0.7280 0.7280
0.3720 0.3588 0.5759 0.5099
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16141.68430670
-Hartree energ DENC = -22485.61245753
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.39552757
PAW double counting = 18915.67533727 -18771.22088517
entropy T*S EENTRO = 0.04431286
eigenvalues EBANDS = -2146.78564720
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.57779991 eV
energy without entropy = -383.62211277 energy(sigma->0) = -383.59257086
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.8640021E-04 (-0.4536827E-05)
number of electron 184.0000023 magnetization
augmentation part 6.1572072 magnetization
Broyden mixing:
rms(total) = 0.32606E-02 rms(broyden)= 0.32602E-02
rms(prec ) = 0.34221E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5683
8.0705 3.8787 3.9416 2.2918 2.1929 2.1929 1.4834 1.4834 1.0726 1.0726
1.1332 1.1332 0.7942 0.7942 0.8662 0.8662 0.7419 0.7419 0.8618 0.8618
0.8111 0.3720 0.3588 0.6443 0.5463
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16141.68430670
-Hartree energ DENC = -22485.55150966
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.39435271
PAW double counting = 18915.22240869 -18770.76789881
entropy T*S EENTRO = 0.04410687
eigenvalues EBANDS = -2146.84535841
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.57788631 eV
energy without entropy = -383.62199318 energy(sigma->0) = -383.59258860
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.8286232E-05 (-0.1447041E-05)
number of electron 184.0000023 magnetization
augmentation part 6.1572072 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16141.68430670
-Hartree energ DENC = -22485.44458137
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.39359715
PAW double counting = 18915.11078474 -18770.65604140
entropy T*S EENTRO = 0.04365142
eigenvalues EBANDS = -2146.95131743
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.57789460 eV
energy without entropy = -383.62154601 energy(sigma->0) = -383.59244507
--------------------------------------------------------------------------------------------------------
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 -57.1617 2 -57.2242 3 -57.2437 4 -58.0138 5 -57.9236
6 -58.3422 7 -92.8540 8 -92.9188 9 -93.0971 10 -92.9253
11 -92.9000 12 -93.6371 13 -93.9263 14 -93.4394 15 -93.0230
16 -93.1878 17 -79.1683 18 -79.6539 19 -79.8603 20 -79.4856
21 -80.1298 22 -80.1841 23 -80.8866 24 -80.5998 25 -72.0818
26 -72.2897 27 -72.4472 28 -72.1952 29 -72.7152 30 -72.3184
31 -41.2588 32 -41.1730 33 -43.2534 34 -41.0365 35 -41.0018
36 -41.0607 37 -41.1571 38 -41.1433 39 -41.1608 40 -44.1842
41 -43.7498 42 -39.8662 43 -39.7872 44 -39.9449 45 -39.9370
46 -39.8710 47 -39.9135 48 -42.9949 49 -43.0230 50 -43.1271
51 -43.1500 52 -42.1344 53 -42.0584 54 -44.1073 55 -41.7238
56 -41.6705 57 -41.7666 58 -42.1522 59 -42.1260 60 -42.1044
61 -45.1757 62 -45.0169 63 -40.1954 64 -40.1635 65 -40.1070
66 -40.0857 67 -40.1194 68 -40.1205 69 -43.4564 70 -43.4124
71 -43.0459 72 -43.0609
E-fermi : -5.2990 XC(G=0): -1.0568 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4075 2.00000
2 -24.8824 2.00000
3 -24.6605 2.00000
4 -24.3502 2.00000
5 -24.1048 2.00000
6 -23.9274 2.00000
7 -23.7522 2.00000
8 -23.3986 2.00000
9 -20.8752 2.00000
10 -20.6162 2.00000
11 -20.4871 2.00000
12 -20.4374 2.00000
13 -19.8266 2.00000
14 -19.6414 2.00000
15 -17.6442 2.00000
16 -17.1682 2.00000
17 -16.7717 2.00000
18 -16.7369 2.00000
19 -16.2869 2.00000
20 -15.9357 2.00000
21 -14.2026 2.00000
22 -13.7910 2.00000
23 -13.4629 2.00000
24 -13.0527 2.00000
25 -12.9658 2.00000
26 -12.8658 2.00000
27 -12.7065 2.00000
28 -12.6142 2.00000
29 -12.1901 2.00000
30 -12.1435 2.00000
31 -11.8551 2.00000
32 -11.6497 2.00000
33 -11.5621 2.00000
34 -11.4756 2.00000
35 -11.4375 2.00000
36 -11.4140 2.00000
37 -10.9490 2.00000
38 -10.5992 2.00000
39 -10.4569 2.00000
40 -10.4096 2.00000
41 -10.2198 2.00000
42 -10.1026 2.00000
43 -9.8845 2.00000
44 -9.8042 2.00000
45 -9.7592 2.00000
46 -9.7123 2.00000
47 -9.6578 2.00000
48 -9.5734 2.00000
49 -9.5246 2.00000
50 -9.4947 2.00000
51 -9.3278 2.00000
52 -9.2354 2.00000
53 -9.1716 2.00000
54 -9.1046 2.00000
55 -8.9874 2.00000
56 -8.9093 2.00000
57 -8.8618 2.00000
58 -8.7921 2.00000
59 -8.6884 2.00000
60 -8.5451 2.00000
61 -8.5230 2.00000
62 -8.4964 2.00000
63 -8.4297 2.00000
64 -8.3150 2.00000
65 -8.2594 2.00000
66 -8.1858 2.00000
67 -8.0245 2.00000
68 -7.8540 2.00000
69 -7.8239 2.00000
70 -7.7186 2.00000
71 -7.6067 2.00000
72 -7.5241 2.00000
73 -7.4414 2.00000
74 -7.4142 2.00000
75 -7.2867 2.00000
76 -7.2478 2.00000
77 -7.2195 2.00000
78 -7.2133 2.00000
79 -7.0691 2.00000
80 -6.9045 2.00000
81 -6.7315 2.00000
82 -6.5553 2.00000
83 -6.4843 2.00000
84 -6.4372 2.00000
85 -6.2839 2.00000
86 -6.2402 2.00000
87 -6.1631 2.00000
88 -5.8303 2.00112
89 -5.6923 2.01778
90 -5.5034 2.05455
91 -5.4888 2.03802
92 -5.4305 1.88853
93 -1.0917 -0.00000
94 -0.6264 -0.00000
95 -0.4366 -0.00000
96 -0.3554 -0.00000
97 -0.3282 -0.00000
98 -0.2053 -0.00000
99 -0.1131 -0.00000
100 0.1019 0.00000
101 0.1187 0.00000
102 0.1357 0.00000
103 0.1829 0.00000
104 0.2818 0.00000
105 0.3107 0.00000
106 0.3573 0.00000
107 0.4261 0.00000
108 0.4395 0.00000
109 0.4999 0.00000
110 0.5312 0.00000
111 0.5517 0.00000
112 0.5947 0.00000
113 0.6093 0.00000
114 0.6350 0.00000
115 0.6959 0.00000
116 0.7196 0.00000
117 0.7273 0.00000
118 0.7680 0.00000
119 0.8148 0.00000
120 0.8527 0.00000
121 0.8760 0.00000
122 0.8910 0.00000
123 0.9472 0.00000
124 0.9568 0.00000
125 0.9857 0.00000
126 1.0102 0.00000
127 1.0214 0.00000
128 1.0574 0.00000
129 1.0698 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
10.154 13.501 0.001 -0.003 -0.002 -0.002 0.009 0.005
13.501 17.952 0.001 -0.004 -0.002 -0.002 0.012 0.007
0.001 0.001 -4.294 -0.002 0.001 8.404 0.004 -0.002
-0.003 -0.004 -0.002 -4.290 -0.002 0.004 8.395 0.004
-0.002 -0.002 0.001 -0.002 -4.288 -0.002 0.004 8.392
-0.002 -0.002 8.404 0.004 -0.002 -18.579 -0.008 0.004
0.009 0.012 0.004 8.395 0.004 -0.008 -18.562 -0.007
0.005 0.007 -0.002 0.004 8.392 0.004 -0.007 -18.557
total augmentation occupancy for first ion, spin component: 1
7.230 -3.059 0.054 -0.173 -0.118 0.008 -0.027 -0.018
-3.059 1.319 -0.039 0.139 0.088 -0.004 0.015 0.010
0.054 -0.039 1.590 -0.002 0.000 0.139 0.005 -0.003
-0.173 0.139 -0.002 1.595 -0.007 0.005 0.129 0.003
-0.118 0.088 0.000 -0.007 1.592 -0.003 0.003 0.125
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
-0.018 0.010 -0.003 0.003 0.125 -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 4701.44387 5589.74519 5850.48290 1737.43236 966.36110 -2186.88006
Hartree 6446.18048 7663.85443 8375.74121 1472.66943 795.12299 -2004.61210
E(xc) -723.12217 -723.92687 -725.14512 0.71173 0.40169 -0.18536
Local -13081.87230-15230.54891-16262.25017 -3184.39314 -1734.32421 4196.24550
n-local -65.87404 -62.77501 -66.55300 0.54595 0.46418 0.41423
augment 8.20187 9.72038 13.50949 -1.34921 -1.08802 -0.16115
Kinetic 2692.25075 2730.36448 2789.76920 -24.38957 -26.87557 -4.90290
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.0287973 -10.8035697 -11.6827464 1.2275560 0.0621679 -0.0818352
in kB -1.7853235 -1.9232483 -2.0797591 0.2185291 0.0110671 -0.0145683
external PRESSURE = -1.9294436 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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-.822E+02 -.962E+02 -.178E+02 0.869E+02 0.102E+03 0.208E+02 -.468E+01 -.619E+01 -.298E+01 0.657E-03 0.613E-03 -.329E-04
0.345E+02 0.935E+01 0.468E+02 -.375E+02 -.938E+01 -.477E+02 0.297E+01 0.396E-01 0.902E+00 0.552E-03 -.121E-03 -.404E-03
-.321E+02 -.498E+01 0.642E+02 0.339E+02 0.566E+01 -.667E+02 -.182E+01 -.670E+00 0.241E+01 -.585E-03 -.116E-03 -.428E-04
-.131E+02 0.542E+02 -.348E+02 0.142E+02 -.563E+02 0.367E+02 -.117E+01 0.213E+01 -.189E+01 -.217E-04 0.101E-03 -.150E-04
0.331E+02 0.198E+02 -.228E+02 -.355E+02 -.182E+02 0.242E+02 0.234E+01 -.157E+01 -.137E+01 0.729E-03 -.280E-03 -.547E-03
-.375E+02 0.241E+02 -.495E+02 0.381E+02 -.238E+02 0.525E+02 -.557E+00 -.220E+00 -.301E+01 -.585E-03 -.430E-05 0.424E-04
-.324E+02 0.597E+02 0.875E+01 0.326E+02 -.627E+02 -.960E+01 -.257E+00 0.294E+01 0.844E+00 -.502E-03 0.294E-03 0.188E-03
-.754E+02 -.485E+02 -.251E+02 0.783E+02 0.543E+02 0.284E+02 -.290E+01 -.577E+01 -.328E+01 -.188E-03 0.533E-03 0.383E-03
-.475E+02 0.584E+01 0.875E+02 0.481E+02 -.547E+01 -.947E+02 -.689E+00 -.366E+00 0.719E+01 -.479E-03 0.698E-04 -.965E-03
0.595E+02 -.439E+01 0.614E+02 -.642E+02 0.760E+01 -.656E+02 0.477E+01 -.322E+01 0.427E+01 0.172E-02 -.990E-03 0.139E-02
-.312E+02 0.781E+02 0.506E+02 0.348E+02 -.832E+02 -.541E+02 -.361E+01 0.507E+01 0.352E+01 -.156E-02 0.212E-02 0.141E-02
-----------------------------------------------------------------------------------------------
-.102E+03 -.607E+02 0.540E+01 0.355E-12 -.227E-12 0.476E-12 0.102E+03 0.608E+02 -.538E+01 -.559E-01 -.895E-01 -.402E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.97215 11.31805 6.18739 0.073559 -0.020132 0.017015
10.83975 9.08067 8.36812 -0.002553 -0.008718 0.007963
13.74827 9.91083 5.90197 -0.233927 0.098726 -0.000547
18.75553 12.53651 5.25699 0.097970 0.031478 -0.000771
17.79158 10.64697 7.54274 0.039514 -0.013474 0.029100
19.12896 14.64600 7.56300 0.001433 0.005377 0.016474
10.27502 10.78614 7.84777 -0.109800 -0.028919 -0.075348
12.83111 11.52557 6.11940 -0.284406 0.142531 0.012342
7.11113 10.83959 8.36027 -0.035647 0.032591 0.029254
5.84637 9.11261 10.48451 0.004920 -0.018545 0.034431
6.53759 7.92469 7.74782 -0.023418 -0.030991 0.001468
17.47967 11.28361 5.81941 -0.118383 0.115543 -0.004955
18.58568 14.30539 5.80582 -0.038688 -0.006706 -0.008029
17.28984 8.78701 3.71622 0.029333 0.008825 0.054057
16.35953 6.10422 4.72094 -0.126315 -0.185620 -0.229918
19.30687 6.71951 4.74163 -0.167064 -0.005101 0.040148
10.66655 11.91920 8.98778 0.014775 0.023560 0.036686
8.61961 10.75025 7.74262 0.168137 0.004599 -0.021948
13.20341 12.23901 7.60664 0.026510 -0.064355 -0.100573
13.19620 12.57610 4.87241 0.002203 -0.130748 0.139743
15.98337 12.02750 5.73819 0.070270 -0.023370 0.023241
17.48423 9.99812 4.81211 0.000653 -0.061922 -0.065407
16.93753 14.60143 5.63253 0.048001 0.030308 0.011515
19.41804 15.29167 4.75801 -0.012994 0.002639 -0.008363
6.51998 9.27689 8.87432 0.011781 0.025916 -0.023638
6.35423 8.35036 6.09227 0.020631 -0.001150 -0.010104
4.33270 9.89237 10.78840 0.022257 -0.000112 0.003588
17.66493 7.22572 4.36185 0.161510 0.074243 0.031697
20.53586 7.64317 3.97567 0.035184 0.021042 -0.046832
15.64092 5.23870 3.41137 0.037313 0.052987 0.099620
10.67136 10.60297 5.40280 0.003764 -0.002691 0.006088
10.50249 12.28456 5.93194 0.030110 -0.004826 0.000197
11.56250 12.28735 8.84280 0.000354 0.001992 -0.001468
10.57892 8.30864 7.62800 0.000610 0.006834 0.003854
10.36824 8.80406 9.32376 0.002067 -0.002899 -0.004146
11.93021 9.05610 8.51714 -0.015594 -0.004245 0.003155
14.81561 10.11330 5.85494 0.203589 -0.043378 0.002593
13.46388 9.43791 4.95470 -0.089181 -0.123603 -0.076269
13.56408 9.21031 6.72205 -0.097313 -0.136081 0.082006
14.13019 12.51732 7.69759 0.007840 -0.043967 0.030770
14.15594 12.59352 4.69835 -0.053310 -0.093708 -0.093062
7.05887 11.72405 9.56505 -0.004122 -0.005189 -0.004954
6.24435 11.40289 7.28679 -0.018201 -0.000126 -0.004598
5.64522 7.65097 10.69981 0.004500 0.004133 -0.001612
6.79207 9.69591 11.47611 0.004895 0.003813 -0.005557
7.83484 7.19356 7.83511 0.013872 -0.004909 -0.000104
5.40919 7.03115 8.14692 0.008108 0.013993 -0.005357
7.16446 8.64149 5.55078 -0.004041 0.000983 0.001075
5.51402 8.81608 5.75889 -0.009894 0.012119 -0.003059
4.31009 10.88453 11.01307 0.001197 0.006833 -0.000092
3.49240 9.61778 10.28482 -0.013659 -0.005814 -0.008232
19.75526 12.16935 5.53892 0.085271 0.013163 -0.010337
18.73121 12.55152 4.15290 0.000285 -0.001492 -0.017410
16.04842 13.00470 5.66909 0.226684 0.228873 0.020096
18.75503 10.11609 7.58264 0.005933 -0.014707 0.033860
17.00836 9.93640 7.84707 -0.009995 0.010050 -0.015655
17.81946 11.45724 8.28662 -0.005353 0.009961 -0.000294
18.97123 15.70168 7.83586 0.000403 -0.006241 -0.002353
20.19668 14.41831 7.70390 0.001571 -0.003186 0.000293
18.55965 14.03534 8.27991 0.000354 -0.000465 -0.002343
16.62528 15.51901 5.58904 -0.008702 -0.001315 -0.002229
19.95438 16.00622 5.13361 0.001268 0.006225 -0.002513
15.86252 8.74952 3.28723 -0.026894 0.007792 -0.010691
18.16880 9.10967 2.55647 0.001978 0.006202 -0.003743
16.95697 5.08513 5.63350 0.009165 0.008045 0.024856
15.25354 6.86070 5.36522 -0.020357 0.029502 0.029000
19.58206 6.84139 6.20548 0.005297 0.005226 -0.009784
19.41716 5.29081 4.32085 0.016561 0.003919 -0.004120
20.93258 8.45941 4.43025 0.017377 0.016634 0.007455
20.62478 7.70236 2.96501 -0.000053 0.003310 0.000988
14.97499 5.70333 2.79730 0.024744 -0.012997 0.023599
16.16378 4.52818 2.90282 -0.013888 0.041736 0.028187
-----------------------------------------------------------------------------------
total drift: 0.008339 0.016226 -0.021657
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.5778945972 eV
energy without entropy= -383.6215460132 energy(sigma->0) = -383.59244507
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.670 1.492 0.013 2.176
2 0.672 1.504 0.017 2.194
3 0.674 1.516 0.018 2.207
4 0.672 1.497 0.013 2.182
5 0.672 1.507 0.017 2.195
6 0.671 1.505 0.017 2.193
7 0.667 0.956 0.331 1.953
8 0.673 0.953 0.308 1.934
9 0.673 0.967 0.276 1.916
10 0.679 0.982 0.236 1.896
11 0.680 0.981 0.237 1.897
12 0.665 0.960 0.337 1.961
13 0.672 0.958 0.317 1.947
14 0.672 0.964 0.276 1.912
15 0.678 0.982 0.237 1.896
16 0.679 0.978 0.238 1.895
17 1.245 2.948 0.011 4.204
18 1.233 2.979 0.004 4.216
19 1.244 2.942 0.010 4.196
20 1.248 2.935 0.011 4.194
21 1.244 2.953 0.010 4.207
22 1.230 2.990 0.004 4.223
23 1.241 2.955 0.010 4.205
24 1.245 2.945 0.010 4.200
25 0.976 2.187 0.006 3.169
26 0.961 2.240 0.014 3.215
27 0.965 2.230 0.014 3.209
28 0.974 2.197 0.006 3.177
29 0.960 2.244 0.014 3.218
30 0.962 2.235 0.014 3.211
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 0.164 0.002 0.000 0.167
38 0.162 0.002 0.000 0.165
39 0.163 0.002 0.000 0.165
40 0.155 0.006 0.000 0.161
41 0.153 0.006 0.000 0.159
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 0.160 0.002 0.000 0.162
53 0.158 0.002 0.000 0.160
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 0.163
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.153
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.152 0.001 0.000 0.152
67 0.152 0.001 0.000 0.152
68 0.152 0.001 0.000 0.153
69 0.161 0.004 0.000 0.165
70 0.161 0.004 0.000 0.165
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.09 55.79 3.03 91.92
total amount of memory used by VASP MPI-rank0 1508466. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7988. 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): 307.216
User time (sec): 302.265
System time (sec): 4.950
Elapsed time (sec): 307.340
Maximum memory used (kb): 2871608.
Average memory used (kb): N/A
Minor page faults: 242194
Major page faults: 0
Voluntary context switches: 3447