iterations/neb0_image08_iter19_OUTCAR.out output for 43: 3.6A-->1.6A 715(amd-3) Si-CH2H...H2HC-Si two dimer closed (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 01:38:12
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 0.362 0.526 0.424- 32 1.10 31 1.10 8 1.86 7 1.88
2 0.375 0.416 0.570- 36 1.10 34 1.10 35 1.10 7 1.87
3 0.465 0.516 0.411- 39 1.10 37 1.10 38 1.10 8 1.84
4 0.580 0.357 0.308- 53 1.10 52 1.10 13 1.86 12 1.88
5 0.518 0.392 0.465- 55 1.09 57 1.10 56 1.12 12 1.85
6 0.503 0.258 0.267- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.343 0.492 0.535- 18 1.65 17 1.65 2 1.87 1 1.88
8 0.416 0.571 0.418- 20 1.67 19 1.69 3 1.84 1 1.86
9 0.238 0.476 0.557- 43 1.49 42 1.49 18 1.64 25 1.74
10 0.183 0.393 0.681- 44 1.49 45 1.49 27 1.73 25 1.75
11 0.234 0.327 0.525- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.577 0.389 0.426- 21 1.65 22 1.66 5 1.85 4 1.88
13 0.564 0.268 0.290- 24 1.67 23 1.67 4 1.86 6 1.87
14 0.641 0.511 0.459- 63 1.49 64 1.49 22 1.65 28 1.73
15 0.632 0.620 0.597- 66 1.49 65 1.49 30 1.72 28 1.76
16 0.602 0.646 0.407- 68 1.49 67 1.50 29 1.72 28 1.75
17 0.347 0.552 0.610- 33 0.98 7 1.65
18 0.291 0.470 0.527- 9 1.64 7 1.65
19 0.419 0.613 0.516- 40 0.97 8 1.69
20 0.417 0.622 0.329- 41 0.97 8 1.67
21 0.606 0.341 0.494- 54 0.98 12 1.65
22 0.597 0.466 0.430- 14 1.65 12 1.66
23 0.579 0.230 0.385- 61 0.97 13 1.67
24 0.593 0.232 0.210- 62 0.97 13 1.67
25 0.219 0.397 0.589- 9 1.74 10 1.75 11 1.76
26 0.235 0.339 0.411- 48 1.02 49 1.02 11 1.72
27 0.135 0.441 0.673- 50 1.02 51 1.02 10 1.73
28 0.625 0.592 0.486- 14 1.73 16 1.75 15 1.76
29 0.613 0.626 0.297- 70 1.01 69 1.01 16 1.72
30 0.685 0.640 0.633- 72 1.02 71 1.02 15 1.72
31 0.362 0.485 0.374- 1 1.10
32 0.337 0.562 0.401- 1 1.10
33 0.371 0.585 0.597- 17 0.98
34 0.372 0.375 0.522- 2 1.10
35 0.362 0.398 0.634- 2 1.10
36 0.411 0.427 0.578- 2 1.10
37 0.498 0.540 0.413- 3 1.10
38 0.463 0.483 0.352- 3 1.10
39 0.463 0.484 0.471- 3 1.10
40 0.445 0.641 0.525- 19 0.97
41 0.446 0.627 0.303- 20 0.97
42 0.232 0.522 0.635- 9 1.49
43 0.213 0.502 0.480- 9 1.49
44 0.170 0.321 0.689- 10 1.49
45 0.206 0.417 0.762- 10 1.49
46 0.280 0.305 0.550- 11 1.49
47 0.201 0.274 0.545- 11 1.49
48 0.262 0.364 0.383- 26 1.02
49 0.207 0.350 0.377- 26 1.02
50 0.135 0.489 0.697- 27 1.02
51 0.112 0.435 0.624- 27 1.02
52 0.560 0.389 0.263- 4 1.10
53 0.615 0.363 0.288- 4 1.10
54 0.602 0.294 0.476- 21 0.98
55 0.502 0.422 0.414- 5 1.09
56 0.515 0.419 0.529- 5 1.12
57 0.500 0.345 0.467- 5 1.10
58 0.493 0.205 0.262- 6 1.10
59 0.493 0.282 0.203- 6 1.10
60 0.482 0.281 0.320- 6 1.10
61 0.582 0.181 0.382- 23 0.97
62 0.580 0.227 0.152- 24 0.97
63 0.663 0.482 0.540- 14 1.49
64 0.673 0.510 0.382- 14 1.49
65 0.604 0.682 0.603- 15 1.49
66 0.616 0.567 0.658- 15 1.49
67 0.552 0.645 0.415- 16 1.50
68 0.619 0.714 0.425- 16 1.49
69 0.596 0.588 0.267- 29 1.01
70 0.644 0.630 0.273- 29 1.01
71 0.706 0.602 0.651- 30 1.02
72 0.702 0.679 0.606- 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)
0.362049420 0.525587900 0.423563890
0.375122570 0.416284150 0.569974480
0.464709120 0.515985910 0.411260120
0.579695130 0.357337320 0.308013910
0.518195240 0.392260500 0.464730900
0.502616300 0.257773130 0.266782690
0.343392230 0.492188510 0.534740350
0.416039530 0.571465180 0.417849210
0.238173120 0.475762720 0.557252350
0.182560990 0.392799330 0.680602660
0.234173520 0.327078950 0.524689090
0.576827970 0.388766310 0.426140560
0.563511910 0.268310260 0.290352300
0.640863660 0.510618740 0.459022650
0.631996640 0.619586470 0.596500580
0.601600220 0.645539110 0.407055980
0.346740320 0.552447290 0.609881060
0.290591460 0.470063530 0.526656280
0.418688100 0.612933290 0.515748000
0.416584260 0.621696440 0.328819430
0.606102400 0.340743730 0.494051340
0.597119890 0.465825640 0.430312680
0.578815400 0.229698070 0.384587250
0.593221520 0.231500250 0.210419300
0.218578590 0.397087340 0.588711850
0.235403380 0.339367610 0.411058120
0.135006830 0.441091910 0.673462970
0.625448140 0.591726820 0.485999370
0.612790890 0.626070450 0.297468190
0.684804550 0.639533350 0.633022190
0.362212220 0.485110840 0.373533660
0.336959520 0.562259220 0.401437150
0.370503980 0.584663510 0.596837880
0.371775560 0.375247190 0.521554380
0.362453460 0.398204880 0.634495190
0.410821840 0.427224190 0.578297540
0.497825120 0.539565420 0.412608130
0.462963620 0.483025780 0.352241710
0.462699490 0.484452160 0.470811020
0.444619960 0.641329540 0.524702870
0.446226150 0.627290430 0.303274860
0.232466430 0.521505570 0.635219150
0.212729380 0.502429330 0.479519240
0.169693460 0.321129740 0.688759460
0.205611370 0.417211110 0.762461050
0.280110550 0.305439240 0.549631050
0.201032670 0.273710880 0.545065160
0.261816990 0.363511000 0.383217340
0.206912170 0.350190310 0.377169100
0.134848770 0.488726540 0.697126280
0.112359540 0.435177550 0.623617070
0.560075590 0.389256230 0.262563360
0.614858350 0.362555180 0.288271740
0.602070230 0.293900330 0.476215220
0.501830490 0.422477520 0.414302120
0.515109590 0.419313390 0.529447050
0.499583220 0.344793660 0.467011550
0.493300400 0.204636140 0.262177760
0.493318790 0.281864270 0.203409650
0.482202410 0.280563670 0.319617820
0.581523070 0.181365220 0.382406390
0.579999900 0.227348340 0.151743280
0.663027420 0.482058260 0.539603270
0.672681690 0.510431410 0.382328740
0.604498560 0.681605540 0.602830810
0.615662520 0.566652990 0.657822170
0.551794020 0.644737270 0.414546030
0.618557600 0.714459380 0.424961840
0.596364750 0.587955210 0.267250960
0.644245120 0.629895030 0.273161050
0.706227130 0.602132040 0.650578920
0.701835590 0.678590560 0.605527540
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)
0.36204942 0.52558790 0.42356389
0.37512257 0.41628415 0.56997448
0.46470912 0.51598591 0.41126012
0.57969513 0.35733732 0.30801391
0.51819524 0.39226050 0.46473090
0.50261630 0.25777313 0.26678269
0.34339223 0.49218851 0.53474035
0.41603953 0.57146518 0.41784921
0.23817312 0.47576272 0.55725235
0.18256099 0.39279933 0.68060266
0.23417352 0.32707895 0.52468909
0.57682797 0.38876631 0.42614056
0.56351191 0.26831026 0.29035230
0.64086366 0.51061874 0.45902265
0.63199664 0.61958647 0.59650058
0.60160022 0.64553911 0.40705598
0.34674032 0.55244729 0.60988106
0.29059146 0.47006353 0.52665628
0.41868810 0.61293329 0.51574800
0.41658426 0.62169644 0.32881943
0.60610240 0.34074373 0.49405134
0.59711989 0.46582564 0.43031268
0.57881540 0.22969807 0.38458725
0.59322152 0.23150025 0.21041930
0.21857859 0.39708734 0.58871185
0.23540338 0.33936761 0.41105812
0.13500683 0.44109191 0.67346297
0.62544814 0.59172682 0.48599937
0.61279089 0.62607045 0.29746819
0.68480455 0.63953335 0.63302219
0.36221222 0.48511084 0.37353366
0.33695952 0.56225922 0.40143715
0.37050398 0.58466351 0.59683788
0.37177556 0.37524719 0.52155438
0.36245346 0.39820488 0.63449519
0.41082184 0.42722419 0.57829754
0.49782512 0.53956542 0.41260813
0.46296362 0.48302578 0.35224171
0.46269949 0.48445216 0.47081102
0.44461996 0.64132954 0.52470287
0.44622615 0.62729043 0.30327486
0.23246643 0.52150557 0.63521915
0.21272938 0.50242933 0.47951924
0.16969346 0.32112974 0.68875946
0.20561137 0.41721111 0.76246105
0.28011055 0.30543924 0.54963105
0.20103267 0.27371088 0.54506516
0.26181699 0.36351100 0.38321734
0.20691217 0.35019031 0.37716910
0.13484877 0.48872654 0.69712628
0.11235954 0.43517755 0.62361707
0.56007559 0.38925623 0.26256336
0.61485835 0.36255518 0.28827174
0.60207023 0.29390033 0.47621522
0.50183049 0.42247752 0.41430212
0.51510959 0.41931339 0.52944705
0.49958322 0.34479366 0.46701155
0.49330040 0.20463614 0.26217776
0.49331879 0.28186427 0.20340965
0.48220241 0.28056367 0.31961782
0.58152307 0.18136522 0.38240639
0.57999990 0.22734834 0.15174328
0.66302742 0.48205826 0.53960327
0.67268169 0.51043141 0.38232874
0.60449856 0.68160554 0.60283081
0.61566252 0.56665299 0.65782217
0.55179402 0.64473727 0.41454603
0.61855760 0.71445938 0.42496184
0.59636475 0.58795521 0.26725096
0.64424512 0.62989503 0.27316105
0.70622713 0.60213204 0.65057892
0.70183559 0.67859056 0.60552754
position of ions in cartesian coordinates (Angst):
10.86148260 10.51175800 6.35345835
11.25367710 8.32568300 8.54961720
13.94127360 10.31971820 6.16890180
17.39085390 7.14674640 4.62020865
15.54585720 7.84521000 6.97096350
15.07848900 5.15546260 4.00174035
10.30176690 9.84377020 8.02110525
12.48118590 11.42930360 6.26773815
7.14519360 9.51525440 8.35878525
5.47682970 7.85598660 10.20903990
7.02520560 6.54157900 7.87033635
17.30483910 7.77532620 6.39210840
16.90535730 5.36620520 4.35528450
19.22590980 10.21237480 6.88533975
18.95989920 12.39172940 8.94750870
18.04800660 12.91078220 6.10583970
10.40220960 11.04894580 9.14821590
8.71774380 9.40127060 7.89984420
12.56064300 12.25866580 7.73622000
12.49752780 12.43392880 4.93229145
18.18307200 6.81487460 7.41077010
17.91359670 9.31651280 6.45469020
17.36446200 4.59396140 5.76880875
17.79664560 4.63000500 3.15628950
6.55735770 7.94174680 8.83067775
7.06210140 6.78735220 6.16587180
4.05020490 8.82183820 10.10194455
18.76344420 11.83453640 7.28999055
18.38372670 12.52140900 4.46202285
20.54413650 12.79066700 9.49533285
10.86636660 9.70221680 5.60300490
10.10878560 11.24518440 6.02155725
11.11511940 11.69327020 8.95256820
11.15326680 7.50494380 7.82331570
10.87360380 7.96409760 9.51742785
12.32465520 8.54448380 8.67446310
14.93475360 10.79130840 6.18912195
13.88890860 9.66051560 5.28362565
13.88098470 9.68904320 7.06216530
13.33859880 12.82659080 7.87054305
13.38678450 12.54580860 4.54912290
6.97399290 10.43011140 9.52828725
6.38188140 10.04858660 7.19278860
5.09080380 6.42259480 10.33139190
6.16834110 8.34422220 11.43691575
8.40331650 6.10878480 8.24446575
6.03098010 5.47421760 8.17597740
7.85450970 7.27022000 5.74826010
6.20736510 7.00380620 5.65753650
4.04546310 9.77453080 10.45689420
3.37078620 8.70355100 9.35425605
16.80226770 7.78512460 3.93845040
18.44575050 7.25110360 4.32407610
18.06210690 5.87800660 7.14322830
15.05491470 8.44955040 6.21453180
15.45328770 8.38626780 7.94170575
14.98749660 6.89587320 7.00517325
14.79901200 4.09272280 3.93266640
14.79956370 5.63728540 3.05114475
14.46607230 5.61127340 4.79426730
17.44569210 3.62730440 5.73609585
17.39999700 4.54696680 2.27614920
19.89082260 9.64116520 8.09404905
20.18045070 10.20862820 5.73493110
18.13495680 13.63211080 9.04246215
18.46987560 11.33305980 9.86733255
16.55382060 12.89474540 6.21819045
18.55672800 14.28918760 6.37442760
17.89094250 11.75910420 4.00876440
19.32735360 12.59790060 4.09741575
21.18681390 12.04264080 9.75868380
21.05506770 13.57181120 9.08291310
--------------------------------------------------------------------------------------------------------
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 1508453. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7975. 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 2387
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) : 0.1508212E+04 (-0.4355072E+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 = 15709.32977445
-Hartree energ DENC = -21225.71760957
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.18669888
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.00195694
eigenvalues EBANDS = -1045.43922327
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1508.21154961 eV
energy without entropy = 1508.20959267 energy(sigma->0) = 1508.21089730
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.1255936E+04 (-0.1178676E+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 = 15709.32977445
-Hartree energ DENC = -21225.71760957
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.18669888
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.00750870
eigenvalues EBANDS = -2301.38049166
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 252.27583299 eV
energy without entropy = 252.26832429 energy(sigma->0) = 252.27333009
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 356
total energy-change (2. order) :-0.6099012E+03 (-0.6052301E+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 = 15709.32977445
-Hartree energ DENC = -21225.71760957
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.18669888
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02083646
eigenvalues EBANDS = -2911.29505189
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -357.62539948 eV
energy without entropy = -357.64623595 energy(sigma->0) = -357.63234497
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.7515663E+02 (-0.7481251E+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 = 15709.32977445
-Hartree energ DENC = -21225.71760957
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.18669888
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03019010
eigenvalues EBANDS = -2986.46103221
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -432.78202616 eV
energy without entropy = -432.81221626 energy(sigma->0) = -432.79208953
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.1727554E+01 (-0.1724528E+01)
number of electron 184.0000118 magnetization
augmentation part 8.2766314 magnetization
Broyden mixing:
rms(total) = 0.42631E+01 rms(broyden)= 0.42606E+01
rms(prec ) = 0.44229E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15709.32977445
-Hartree energ DENC = -21225.71760957
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.18669888
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03026855
eigenvalues EBANDS = -2988.18866457
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.50958007 eV
energy without entropy = -434.53984862 energy(sigma->0) = -434.51966959
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.4589562E+02 (-0.1494146E+02)
number of electron 184.0000102 magnetization
augmentation part 6.3830240 magnetization
Broyden mixing:
rms(total) = 0.20836E+01 rms(broyden)= 0.20828E+01
rms(prec ) = 0.21215E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1507
1.1507
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15709.32977445
-Hartree energ DENC = -21650.76233553
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.44720181
PAW double counting = 10132.04624283 -9986.54124071
entropy T*S EENTRO = 0.04232546
eigenvalues EBANDS = -2537.41763766
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.61396376 eV
energy without entropy = -388.65628922 energy(sigma->0) = -388.62807224
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.3511487E+01 (-0.1230934E+01)
number of electron 184.0000102 magnetization
augmentation part 6.0956397 magnetization
Broyden mixing:
rms(total) = 0.10402E+01 rms(broyden)= 0.10400E+01
rms(prec ) = 0.10651E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2913
1.2913 1.2913
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15709.32977445
-Hartree energ DENC = -21790.54651562
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.62099111
PAW double counting = 15044.83790764 -14900.04692249
entropy T*S EENTRO = 0.04412331
eigenvalues EBANDS = -2401.58354050
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.10247650 eV
energy without entropy = -385.14659980 energy(sigma->0) = -385.11718427
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1412559E+01 (-0.2436310E+00)
number of electron 184.0000104 magnetization
augmentation part 6.1883983 magnetization
Broyden mixing:
rms(total) = 0.42662E+00 rms(broyden)= 0.42656E+00
rms(prec ) = 0.44476E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4751
2.2729 1.0762 1.0762
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15709.32977445
-Hartree energ DENC = -21861.68272131
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.62883459
PAW double counting = 17296.19723848 -17151.62648297
entropy T*S EENTRO = 0.02100140
eigenvalues EBANDS = -2332.79926775
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.68991751 eV
energy without entropy = -383.71091891 energy(sigma->0) = -383.69691798
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.5585068E+00 (-0.5993721E-01)
number of electron 184.0000103 magnetization
augmentation part 6.1595055 magnetization
Broyden mixing:
rms(total) = 0.96393E-01 rms(broyden)= 0.96309E-01
rms(prec ) = 0.11547E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3927
2.2879 1.0241 1.0241 1.2345
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15709.32977445
-Hartree energ DENC = -21941.65433289
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.76927604
PAW double counting = 18966.85263387 -18822.58031889
entropy T*S EENTRO = 0.03597757
eigenvalues EBANDS = -2256.12612644
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.13141070 eV
energy without entropy = -383.16738828 energy(sigma->0) = -383.14340323
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) : 0.5086358E-01 (-0.1323957E-01)
number of electron 184.0000103 magnetization
augmentation part 6.1471485 magnetization
Broyden mixing:
rms(total) = 0.77492E-01 rms(broyden)= 0.77398E-01
rms(prec ) = 0.92208E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2629
2.2505 1.3483 1.0130 1.0130 0.6896
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15709.32977445
-Hartree energ DENC = -21962.68284080
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.34678124
PAW double counting = 19038.77678923 -18894.45922854
entropy T*S EENTRO = 0.04342008
eigenvalues EBANDS = -2235.67694839
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.08054712 eV
energy without entropy = -383.12396720 energy(sigma->0) = -383.09502048
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.1374599E-01 (-0.3846293E-02)
number of electron 184.0000103 magnetization
augmentation part 6.1455680 magnetization
Broyden mixing:
rms(total) = 0.67962E-01 rms(broyden)= 0.67790E-01
rms(prec ) = 0.83193E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2318
2.1902 1.5698 1.1477 1.1477 0.9246 0.4109
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15709.32977445
-Hartree energ DENC = -21971.50620519
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.50102733
PAW double counting = 19024.02702488 -18879.66867141
entropy T*S EENTRO = 0.04079912
eigenvalues EBANDS = -2227.03225591
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.06680114 eV
energy without entropy = -383.10760025 energy(sigma->0) = -383.08040084
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.1244775E-01 (-0.9754960E-02)
number of electron 184.0000104 magnetization
augmentation part 6.1473452 magnetization
Broyden mixing:
rms(total) = 0.53695E-01 rms(broyden)= 0.53475E-01
rms(prec ) = 0.66372E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2781
2.3164 2.3164 1.0877 1.0877 0.9101 0.9101 0.3180
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15709.32977445
-Hartree energ DENC = -21984.41435462
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.73406567
PAW double counting = 19014.43878016 -18870.03045343
entropy T*S EENTRO = 0.04257179
eigenvalues EBANDS = -2214.39644300
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.05435339 eV
energy without entropy = -383.09692518 energy(sigma->0) = -383.06854398
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.8816972E-02 (-0.1018758E-01)
number of electron 184.0000103 magnetization
augmentation part 6.1467180 magnetization
Broyden mixing:
rms(total) = 0.65481E-01 rms(broyden)= 0.65233E-01
rms(prec ) = 0.74917E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1749
2.3131 2.3131 1.1193 1.1193 0.9724 0.9724 0.2950 0.2950
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15709.32977445
-Hartree energ DENC = -22000.11514819
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.02127056
PAW double counting = 19004.69286200 -18860.24436276
entropy T*S EENTRO = 0.04265441
eigenvalues EBANDS = -2199.01429247
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.04553641 eV
energy without entropy = -383.08819082 energy(sigma->0) = -383.05975455
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.5610827E-02 (-0.4294145E-02)
number of electron 184.0000103 magnetization
augmentation part 6.1442165 magnetization
Broyden mixing:
rms(total) = 0.23570E-01 rms(broyden)= 0.23386E-01
rms(prec ) = 0.33588E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2089
2.7701 2.5965 1.0665 1.0665 1.0257 1.0257 0.6665 0.3311 0.3311
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15709.32977445
-Hartree energ DENC = -22004.03389959
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09751304
PAW double counting = 19010.29102174 -18865.84145633
entropy T*S EENTRO = 0.04161864
eigenvalues EBANDS = -2195.16620314
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.03992559 eV
energy without entropy = -383.08154423 energy(sigma->0) = -383.05379847
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.2973809E-02 (-0.6437273E-03)
number of electron 184.0000103 magnetization
augmentation part 6.1430174 magnetization
Broyden mixing:
rms(total) = 0.16151E-01 rms(broyden)= 0.16092E-01
rms(prec ) = 0.23282E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2367
3.1107 2.5226 1.0940 1.0940 1.1373 1.1373 1.0159 0.6054 0.3248 0.3248
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15709.32977445
-Hartree energ DENC = -22016.37094278
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27849104
PAW double counting = 18991.36980975 -18846.89373839
entropy T*S EENTRO = 0.03973972
eigenvalues EBANDS = -2183.03773877
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.04289940 eV
energy without entropy = -383.08263911 energy(sigma->0) = -383.05614597
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.9627501E-02 (-0.5062614E-03)
number of electron 184.0000103 magnetization
augmentation part 6.1416154 magnetization
Broyden mixing:
rms(total) = 0.13103E-01 rms(broyden)= 0.13089E-01
rms(prec ) = 0.18169E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2816
3.5711 2.5052 1.3884 1.3884 1.0654 1.0654 0.9817 0.7399 0.7399 0.3261
0.3261
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15709.32977445
-Hartree energ DENC = -22023.96266438
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.35020780
PAW double counting = 18978.58848320 -18834.10741219
entropy T*S EENTRO = 0.03995865
eigenvalues EBANDS = -2175.53258001
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.05252690 eV
energy without entropy = -383.09248555 energy(sigma->0) = -383.06584645
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1213143E-01 (-0.2655904E-03)
number of electron 184.0000103 magnetization
augmentation part 6.1409148 magnetization
Broyden mixing:
rms(total) = 0.10991E-01 rms(broyden)= 0.10953E-01
rms(prec ) = 0.14052E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4334
4.7233 2.5652 2.3051 1.0479 1.0479 1.1294 1.1294 0.9852 0.9852 0.6291
0.3269 0.3269
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15709.32977445
-Hartree energ DENC = -22032.08993734
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.41067013
PAW double counting = 18965.54662985 -18821.06161054
entropy T*S EENTRO = 0.03945783
eigenvalues EBANDS = -2167.48134831
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.06465833 eV
energy without entropy = -383.10411616 energy(sigma->0) = -383.07781094
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.1152575E-01 (-0.3211151E-03)
number of electron 184.0000103 magnetization
augmentation part 6.1404998 magnetization
Broyden mixing:
rms(total) = 0.74103E-02 rms(broyden)= 0.73845E-02
rms(prec ) = 0.86880E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4149
4.9751 2.5879 2.4474 1.0906 1.0906 1.0998 1.0998 1.0259 0.8673 0.8673
0.5878 0.3270 0.3270
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15709.32977445
-Hartree energ DENC = -22038.49470019
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.44784170
PAW double counting = 18959.96797680 -18815.48318523
entropy T*S EENTRO = 0.04004503
eigenvalues EBANDS = -2161.12564223
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.07618408 eV
energy without entropy = -383.11622911 energy(sigma->0) = -383.08953243
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.5183026E-02 (-0.6232506E-04)
number of electron 184.0000103 magnetization
augmentation part 6.1405901 magnetization
Broyden mixing:
rms(total) = 0.57444E-02 rms(broyden)= 0.57426E-02
rms(prec ) = 0.67197E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4147
5.2367 2.5337 2.5337 1.2020 1.2020 1.0919 1.0919 1.0669 0.9055 0.9055
0.7537 0.6275 0.3270 0.3270
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15709.32977445
-Hartree energ DENC = -22039.66997477
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.44751031
PAW double counting = 18961.84040227 -18817.35595484
entropy T*S EENTRO = 0.03980646
eigenvalues EBANDS = -2159.95463658
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.08136711 eV
energy without entropy = -383.12117357 energy(sigma->0) = -383.09463593
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.4257981E-02 (-0.3073103E-04)
number of electron 184.0000103 magnetization
augmentation part 6.1407258 magnetization
Broyden mixing:
rms(total) = 0.32578E-02 rms(broyden)= 0.32563E-02
rms(prec ) = 0.41854E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5065
6.2100 2.7410 2.4770 1.5243 1.5243 0.9491 0.9491 1.0633 1.0633 1.1276
0.8521 0.8521 0.6099 0.3270 0.3270
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15709.32977445
-Hartree energ DENC = -22040.49231752
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.44581845
PAW double counting = 18964.73003125 -18820.24462685
entropy T*S EENTRO = 0.03980223
eigenvalues EBANDS = -2159.13581269
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.08562509 eV
energy without entropy = -383.12542732 energy(sigma->0) = -383.09889250
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.6098866E-02 (-0.3345176E-04)
number of electron 184.0000103 magnetization
augmentation part 6.1407821 magnetization
Broyden mixing:
rms(total) = 0.19132E-02 rms(broyden)= 0.19057E-02
rms(prec ) = 0.24763E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5531
6.8826 3.0795 2.3414 1.7268 1.3757 1.3757 1.0930 1.0930 0.9496 0.9496
0.9660 0.9660 0.7844 0.6131 0.3270 0.3270
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15709.32977445
-Hartree energ DENC = -22041.67961233
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.44014691
PAW double counting = 18967.57478766 -18823.08751601
entropy T*S EENTRO = 0.03986036
eigenvalues EBANDS = -2157.95087059
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.09172396 eV
energy without entropy = -383.13158432 energy(sigma->0) = -383.10501074
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.2981157E-02 (-0.1195544E-04)
number of electron 184.0000103 magnetization
augmentation part 6.1407498 magnetization
Broyden mixing:
rms(total) = 0.15787E-02 rms(broyden)= 0.15774E-02
rms(prec ) = 0.19146E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6446
7.4778 3.6861 2.3097 2.3097 1.4897 1.4897 0.9405 0.9405 1.0754 1.0754
1.0898 1.0898 0.8929 0.8240 0.6131 0.3270 0.3270
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15709.32977445
-Hartree energ DENC = -22042.05567532
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.43479187
PAW double counting = 18967.98102607 -18823.49336965
entropy T*S EENTRO = 0.03976777
eigenvalues EBANDS = -2157.57272589
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.09470511 eV
energy without entropy = -383.13447288 energy(sigma->0) = -383.10796103
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.2571011E-02 (-0.1679438E-04)
number of electron 184.0000103 magnetization
augmentation part 6.1406282 magnetization
Broyden mixing:
rms(total) = 0.93194E-03 rms(broyden)= 0.93154E-03
rms(prec ) = 0.10968E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6496
7.7798 4.0451 2.3731 2.3731 1.5278 1.5278 0.9232 0.9232 1.0345 1.0345
1.1246 1.0697 1.0697 0.8092 0.8092 0.6142 0.3270 0.3270
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15709.32977445
-Hartree energ DENC = -22042.20288600
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.42926442
PAW double counting = 18968.67817513 -18824.19051554
entropy T*S EENTRO = 0.03978733
eigenvalues EBANDS = -2157.42258151
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.09727612 eV
energy without entropy = -383.13706345 energy(sigma->0) = -383.11053857
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 268
total energy-change (2. order) :-0.4936395E-03 (-0.2413866E-05)
number of electron 184.0000103 magnetization
augmentation part 6.1405574 magnetization
Broyden mixing:
rms(total) = 0.71985E-03 rms(broyden)= 0.71858E-03
rms(prec ) = 0.85642E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6700
8.0327 4.2714 2.4691 2.4691 1.5649 1.5649 1.2670 1.2670 1.0619 1.0619
0.9398 0.9398 0.9529 0.8808 0.8808 0.8385 0.6131 0.3270 0.3270
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15709.32977445
-Hartree energ DENC = -22042.25366422
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.42865064
PAW double counting = 18968.98066356 -18824.49300350
entropy T*S EENTRO = 0.03983126
eigenvalues EBANDS = -2157.37172755
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.09776976 eV
energy without entropy = -383.13760103 energy(sigma->0) = -383.11104685
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.5094780E-03 (-0.2521110E-05)
number of electron 184.0000103 magnetization
augmentation part 6.1406474 magnetization
Broyden mixing:
rms(total) = 0.54020E-03 rms(broyden)= 0.53947E-03
rms(prec ) = 0.61565E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7073
8.3686 4.8337 2.6084 2.6084 1.7703 1.3888 1.3888 1.3164 1.1980 0.9208
0.9208 0.9881 0.9881 0.9246 0.9246 0.9378 0.7936 0.6131 0.3270 0.3270
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15709.32977445
-Hartree energ DENC = -22042.24048837
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.42705450
PAW double counting = 18968.37419953 -18823.88636002
entropy T*S EENTRO = 0.03981907
eigenvalues EBANDS = -2157.38398400
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.09827924 eV
energy without entropy = -383.13809831 energy(sigma->0) = -383.11155226
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.2337553E-03 (-0.8285328E-06)
number of electron 184.0000103 magnetization
augmentation part 6.1406224 magnetization
Broyden mixing:
rms(total) = 0.38366E-03 rms(broyden)= 0.38292E-03
rms(prec ) = 0.44057E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7170
8.4793 5.0018 2.6578 2.6578 1.4804 1.4804 1.5885 1.5885 1.1869 1.1869
0.9507 0.9507 1.0238 1.0238 0.9170 0.9170 0.9156 0.7830 0.6133 0.3270
0.3270
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15709.32977445
-Hartree energ DENC = -22042.25285681
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.42746092
PAW double counting = 18968.45321201 -18823.96554423
entropy T*S EENTRO = 0.03979107
eigenvalues EBANDS = -2157.37205600
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.09851300 eV
energy without entropy = -383.13830406 energy(sigma->0) = -383.11177668
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.1188411E-03 (-0.6481203E-06)
number of electron 184.0000103 magnetization
augmentation part 6.1405807 magnetization
Broyden mixing:
rms(total) = 0.22710E-03 rms(broyden)= 0.22663E-03
rms(prec ) = 0.26589E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7269
8.5681 5.3874 2.9512 2.5184 1.8714 1.8714 1.2874 1.2874 1.2381 1.2381
0.3270 0.3270 0.9497 0.9497 0.9960 0.9960 1.1051 0.9445 0.9445 0.6132
0.8105 0.8105
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15709.32977445
-Hartree energ DENC = -22042.25851830
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.42761800
PAW double counting = 18968.39117394 -18823.90363797
entropy T*S EENTRO = 0.03979437
eigenvalues EBANDS = -2157.36654192
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.09863184 eV
energy without entropy = -383.13842620 energy(sigma->0) = -383.11189663
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.6701599E-04 (-0.2113273E-06)
number of electron 184.0000103 magnetization
augmentation part 6.1405806 magnetization
Broyden mixing:
rms(total) = 0.20754E-03 rms(broyden)= 0.20745E-03
rms(prec ) = 0.23224E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7286
8.7105 5.4764 3.0047 2.4789 1.9867 1.9867 1.3470 1.3470 1.2113 1.2113
0.3270 0.3270 0.9561 0.9561 1.0140 1.0140 1.1343 1.1343 1.0023 0.8668
0.8668 0.6133 0.7846
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15709.32977445
-Hartree energ DENC = -22042.25793461
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.42758110
PAW double counting = 18968.24923047 -18823.76170449
entropy T*S EENTRO = 0.03979552
eigenvalues EBANDS = -2157.36714689
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.09869885 eV
energy without entropy = -383.13849437 energy(sigma->0) = -383.11196403
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.3220251E-04 (-0.1173036E-06)
number of electron 184.0000103 magnetization
augmentation part 6.1405973 magnetization
Broyden mixing:
rms(total) = 0.11751E-03 rms(broyden)= 0.11734E-03
rms(prec ) = 0.13941E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7705
8.7715 5.7616 3.3833 2.3987 2.2659 2.2659 1.4949 1.4949 1.2661 1.2661
0.3270 0.3270 0.9460 0.9460 1.0187 1.0187 1.1905 1.1327 1.1327 0.6133
0.9069 0.9069 0.8364 0.8211
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15709.32977445
-Hartree energ DENC = -22042.25695215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.42747619
PAW double counting = 18968.13175322 -18823.64420077
entropy T*S EENTRO = 0.03979884
eigenvalues EBANDS = -2157.36808645
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.09873106 eV
energy without entropy = -383.13852990 energy(sigma->0) = -383.11199734
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.3875342E-04 (-0.1569315E-06)
number of electron 184.0000103 magnetization
augmentation part 6.1405978 magnetization
Broyden mixing:
rms(total) = 0.73738E-04 rms(broyden)= 0.73654E-04
rms(prec ) = 0.84155E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7889
8.9158 6.0701 3.8930 2.5401 2.5401 1.8210 1.4653 1.4653 1.2960 1.2960
1.3650 1.3650 0.3270 0.3270 0.9468 0.9468 1.0201 1.0201 1.0342 1.0342
0.6133 0.8945 0.8945 0.8155 0.8155
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15709.32977445
-Hartree energ DENC = -22042.25378917
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.42752650
PAW double counting = 18968.05344803 -18823.56588711
entropy T*S EENTRO = 0.03979335
eigenvalues EBANDS = -2157.37134145
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.09876981 eV
energy without entropy = -383.13856316 energy(sigma->0) = -383.11203426
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.9057399E-05 (-0.4566025E-07)
number of electron 184.0000103 magnetization
augmentation part 6.1405978 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15709.32977445
-Hartree energ DENC = -22042.25248630
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.42754273
PAW double counting = 18968.10331607 -18823.61576501
entropy T*S EENTRO = 0.03979056
eigenvalues EBANDS = -2157.37265695
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.09877887 eV
energy without entropy = -383.13856942 energy(sigma->0) = -383.11204239
--------------------------------------------------------------------------------------------------------
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 -57.6391 2 -57.5527 3 -57.8357 4 -57.7377 5 -57.4676
6 -58.0667 7 -93.1897 8 -93.4241 9 -93.3115 10 -93.0254
11 -92.9778 12 -93.2306 13 -93.6272 14 -93.3252 15 -93.0537
16 -93.2153 17 -79.4790 18 -79.9315 19 -80.4079 20 -80.1288
21 -79.5486 22 -80.0059 23 -80.5438 24 -80.3080 25 -72.1930
26 -72.3696 27 -72.5157 28 -72.1840 29 -72.6769 30 -72.4063
31 -41.7410 32 -41.6945 33 -43.5224 34 -41.3654 35 -41.3096
36 -41.3940 37 -41.7593 38 -41.8141 39 -41.7576 40 -44.7158
41 -44.4981 42 -40.0645 43 -39.9705 44 -40.0313 45 -40.0228
46 -39.9328 47 -40.0104 48 -43.0775 49 -43.0935 50 -43.2058
51 -43.2204 52 -41.8859 53 -41.7982 54 -43.6277 55 -41.5587
56 -41.2967 57 -41.4325 58 -41.8442 59 -41.9044 60 -41.8362
61 -44.8513 62 -44.7450 63 -40.0907 64 -40.0275 65 -40.1284
66 -40.1150 67 -40.1829 68 -40.1858 69 -43.4149 70 -43.3874
71 -43.0954 72 -43.1116
E-fermi : -5.3643 XC(G=0): -1.0304 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.1020 2.00000
2 -24.8862 2.00000
3 -24.5336 2.00000
4 -24.4026 2.00000
5 -24.3005 2.00000
6 -24.2185 2.00000
7 -23.7894 2.00000
8 -23.6912 2.00000
9 -20.8760 2.00000
10 -20.6980 2.00000
11 -20.5510 2.00000
12 -20.5124 2.00000
13 -19.8245 2.00000
14 -19.7521 2.00000
15 -17.4683 2.00000
16 -17.3209 2.00000
17 -16.9346 2.00000
18 -16.7471 2.00000
19 -16.4491 2.00000
20 -16.2813 2.00000
21 -13.7492 2.00000
22 -13.7214 2.00000
23 -13.4843 2.00000
24 -13.2327 2.00000
25 -13.0498 2.00000
26 -12.9886 2.00000
27 -12.5637 2.00000
28 -12.4077 2.00000
29 -12.3608 2.00000
30 -12.2772 2.00000
31 -11.8051 2.00000
32 -11.7853 2.00000
33 -11.7711 2.00000
34 -11.6205 2.00000
35 -11.5138 2.00000
36 -11.4859 2.00000
37 -10.7601 2.00000
38 -10.6690 2.00000
39 -10.3989 2.00000
40 -10.3407 2.00000
41 -10.1401 2.00000
42 -10.0648 2.00000
43 -9.9249 2.00000
44 -9.8794 2.00000
45 -9.8407 2.00000
46 -9.8289 2.00000
47 -9.7512 2.00000
48 -9.6684 2.00000
49 -9.5582 2.00000
50 -9.5431 2.00000
51 -9.4602 2.00000
52 -9.3780 2.00000
53 -9.2600 2.00000
54 -9.2107 2.00000
55 -9.1464 2.00000
56 -9.1131 2.00000
57 -8.8728 2.00000
58 -8.8295 2.00000
59 -8.7779 2.00000
60 -8.6804 2.00000
61 -8.6426 2.00000
62 -8.4654 2.00000
63 -8.3637 2.00000
64 -8.2682 2.00000
65 -8.2368 2.00000
66 -8.1710 2.00000
67 -8.0845 2.00000
68 -8.0016 2.00000
69 -7.8807 2.00000
70 -7.7737 2.00000
71 -7.7261 2.00000
72 -7.5814 2.00000
73 -7.5240 2.00000
74 -7.4467 2.00000
75 -7.3802 2.00000
76 -7.2733 2.00000
77 -7.2313 2.00000
78 -7.2155 2.00000
79 -7.0822 2.00000
80 -7.0397 2.00000
81 -6.8906 2.00000
82 -6.8262 2.00000
83 -6.7406 2.00000
84 -6.5286 2.00000
85 -6.2933 2.00000
86 -6.2796 2.00000
87 -6.0608 2.00001
88 -5.9298 2.00047
89 -5.8511 2.00309
90 -5.5907 2.06794
91 -5.5500 2.03213
92 -5.4979 1.89636
93 -0.9795 -0.00000
94 -0.7072 -0.00000
95 -0.5972 -0.00000
96 -0.4808 -0.00000
97 -0.3120 -0.00000
98 -0.2801 -0.00000
99 -0.1222 -0.00000
100 -0.0210 0.00000
101 0.0394 0.00000
102 0.1628 0.00000
103 0.1990 0.00000
104 0.2339 0.00000
105 0.2858 0.00000
106 0.3352 0.00000
107 0.3993 0.00000
108 0.4195 0.00000
109 0.4834 0.00000
110 0.5218 0.00000
111 0.5301 0.00000
112 0.5636 0.00000
113 0.6224 0.00000
114 0.6690 0.00000
115 0.7024 0.00000
116 0.7252 0.00000
117 0.7441 0.00000
118 0.7776 0.00000
119 0.8117 0.00000
120 0.8477 0.00000
121 0.8632 0.00000
122 0.8818 0.00000
123 0.9038 0.00000
124 0.9344 0.00000
125 0.9756 0.00000
126 1.0241 0.00000
127 1.0500 0.00000
128 1.0666 0.00000
129 1.0848 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
10.183 13.541 0.000 -0.003 -0.001 -0.001 0.011 0.004
13.541 18.006 0.000 -0.005 -0.002 -0.002 0.015 0.006
0.000 0.000 -4.319 -0.002 0.003 8.452 0.004 -0.005
-0.003 -0.005 -0.002 -4.315 -0.001 0.004 8.443 0.002
-0.001 -0.002 0.003 -0.001 -4.315 -0.005 0.002 8.444
-0.001 -0.002 8.452 0.004 -0.005 -18.674 -0.008 0.009
0.011 0.015 0.004 8.443 0.002 -0.008 -18.658 -0.003
0.004 0.006 -0.005 0.002 8.444 0.009 -0.003 -18.659
total augmentation occupancy for first ion, spin component: 1
7.254 -3.073 0.027 -0.199 -0.123 0.004 -0.031 -0.019
-3.073 1.328 -0.022 0.162 0.088 -0.002 0.017 0.010
0.027 -0.022 1.590 -0.005 -0.001 0.137 0.004 -0.006
-0.199 0.162 -0.005 1.601 -0.005 0.004 0.128 0.001
-0.123 0.088 -0.001 -0.005 1.593 -0.006 0.001 0.128
0.004 -0.002 0.137 0.004 -0.006 0.012 0.001 -0.001
-0.031 0.017 0.004 0.128 0.001 0.001 0.011 0.000
-0.019 0.010 -0.006 0.001 0.128 -0.001 0.000 0.011
------------------------ 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 3043.32347 5825.24048 6840.75344 1263.16665 1091.97548 -1007.05096
Hartree 5095.60588 7861.94718 9084.68594 1037.26030 929.37742 -963.23564
E(xc) -724.24928 -723.79256 -724.37133 0.63644 0.41419 0.03465
Local -10117.13080-15652.31316-17930.84808 -2257.51656 -2007.21274 1983.19501
n-local -63.18337 -63.45704 -65.46000 0.99537 0.29931 0.89156
augment 9.86545 9.35868 11.72590 -2.21858 -0.57867 -0.55110
Kinetic 2734.33647 2721.72531 2758.24254 -45.75309 -14.81899 -12.62519
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -8.6694255 -8.5283612 -12.5088432 -3.4294749 -0.5440065 0.6583337
in kB -1.5433285 -1.5182163 -2.2268206 -0.6105141 -0.0968439 0.1171964
external PRESSURE = -1.7627885 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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-.228E+02 0.128E+03 -.134E+02 0.236E+02 -.136E+03 0.133E+02 -.784E+00 0.826E+01 0.826E-01 -.125E-04 0.318E-05 0.443E-04
0.152E+02 0.312E+02 0.111E+03 -.184E+02 -.320E+02 -.119E+03 0.318E+01 0.833E+00 0.763E+01 -.593E-04 0.165E-04 -.796E-04
-.586E+02 0.205E+02 -.401E+02 0.600E+02 -.218E+02 0.426E+02 -.138E+01 0.124E+01 -.249E+01 -.320E-04 -.134E-04 -.113E-04
-.710E+02 0.119E+01 0.336E+02 0.729E+02 -.121E+01 -.359E+02 -.197E+01 0.648E-02 0.235E+01 -.351E-04 0.139E-04 0.163E-05
0.111E+02 -.527E+02 -.265E+02 -.128E+02 0.553E+02 0.267E+02 0.169E+01 -.255E+01 -.262E+00 -.432E-04 -.180E-04 -.373E-04
0.241E+00 0.129E+02 -.526E+02 -.131E+01 -.152E+02 0.546E+02 0.104E+01 0.221E+01 -.195E+01 -.453E-04 -.238E-04 -.229E-04
0.254E+02 -.380E+02 0.166E+01 -.284E+02 0.380E+02 -.143E+01 0.298E+01 0.304E-02 -.232E+00 -.251E-05 -.864E-06 -.760E-05
-.229E+02 -.655E+02 0.780E+00 0.239E+02 0.683E+02 -.250E+00 -.102E+01 -.286E+01 -.536E+00 -.337E-04 -.295E-04 -.178E-04
0.183E+02 0.311E+02 0.670E+02 -.219E+02 -.366E+02 -.704E+02 0.358E+01 0.538E+01 0.330E+01 -.532E-04 -.470E-04 -.261E-04
-.902E+02 -.261E+02 0.538E+02 0.970E+02 0.268E+02 -.565E+02 -.673E+01 -.633E+00 0.267E+01 0.293E-04 -.672E-06 -.139E-04
-.791E+02 0.411E+02 -.377E+02 0.835E+02 -.462E+02 0.396E+02 -.445E+01 0.519E+01 -.195E+01 -.447E-04 -.202E-04 -.304E-04
-.679E+02 -.729E+02 0.138E+02 0.713E+02 0.783E+02 -.165E+02 -.354E+01 -.550E+01 0.278E+01 -.500E-04 -.312E-04 -.301E-04
-----------------------------------------------------------------------------------------------
-.410E+02 0.197E+02 0.923E+02 -.114E-12 0.000E+00 -.711E-13 0.410E+02 -.197E+02 -.923E+02 -.309E-04 0.433E-03 0.130E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.86148 10.51176 6.35346 0.115226 0.143331 -0.031811
11.25368 8.32568 8.54962 -0.004970 -0.007060 0.000639
13.94127 10.31972 6.16890 0.010314 -0.108691 -0.065615
17.39085 7.14675 4.62021 0.056046 -0.055675 0.074755
15.54586 7.84521 6.97096 0.028137 0.091891 0.231998
15.07849 5.15546 4.00174 -0.007703 -0.016117 0.010313
10.30177 9.84377 8.02111 0.032923 0.056150 -0.011703
12.48119 11.42930 6.26774 -0.140207 0.233459 -0.028608
7.14519 9.51525 8.35879 0.059704 0.002061 -0.017677
5.47683 7.85599 10.20904 -0.005881 0.018743 0.004405
7.02521 6.54158 7.87034 -0.001951 0.002012 -0.006671
17.30484 7.77533 6.39211 -0.172845 -0.047501 0.228960
16.90536 5.36621 4.35528 0.027843 0.003559 -0.035384
19.22591 10.21237 6.88534 0.125236 0.066964 0.007166
18.95990 12.39173 8.94751 0.093512 0.044617 -0.040204
18.04801 12.91078 6.10584 -0.000814 0.006754 0.049422
10.40221 11.04895 9.14822 -0.002122 0.001775 0.022059
8.71774 9.40127 7.89984 -0.105149 -0.019044 0.021224
12.56064 12.25867 7.73622 -0.036337 0.130933 -0.254453
12.49753 12.43393 4.93229 0.014435 0.077312 0.165094
18.18307 6.81487 7.41077 0.285196 -0.111047 -0.199707
17.91360 9.31651 6.45469 -0.095173 -0.258424 0.016944
17.36446 4.59396 5.76881 -0.004355 0.011303 0.009381
17.79665 4.63001 3.15629 0.007619 -0.014309 -0.009624
6.55736 7.94175 8.83068 -0.005954 -0.002533 -0.002338
7.06210 6.78735 6.16587 -0.000807 0.000261 -0.002540
4.05020 8.82184 10.10194 0.004226 -0.001763 -0.002859
18.76344 11.83454 7.28999 -0.038478 0.030813 -0.015054
18.38373 12.52141 4.46202 -0.062785 0.044945 0.078271
20.54414 12.79067 9.49533 0.094485 -0.012126 -0.011632
10.86637 9.70222 5.60300 0.013030 0.052307 -0.006881
10.10879 11.24518 6.02156 -0.186292 -0.016343 -0.024827
11.11512 11.69327 8.95257 -0.007878 -0.003208 0.008186
11.15327 7.50494 7.82332 0.000813 -0.003492 -0.003816
10.87360 7.96410 9.51743 0.000490 0.007255 -0.005920
12.32466 8.54448 8.67446 0.014111 -0.000259 -0.001481
14.93475 10.79131 6.18912 -0.063164 0.141745 -0.030504
13.88891 9.66052 5.28363 -0.049722 0.144804 0.103631
13.88098 9.68904 7.06217 0.013311 -0.059394 -0.003248
13.33860 12.82659 7.87054 -0.080717 -0.007061 0.037780
13.38678 12.54581 4.54912 -0.202362 0.061921 0.009749
6.97399 10.43011 9.52829 0.001439 -0.004810 -0.006140
6.38188 10.04859 7.19279 0.001959 -0.002802 -0.003396
5.09080 6.42259 10.33139 -0.000157 -0.011406 0.006365
6.16834 8.34422 11.43692 0.002056 0.002638 -0.001951
8.40332 6.10878 8.24447 -0.003529 -0.000721 -0.002401
6.03098 5.47422 8.17598 -0.001530 -0.003074 0.000311
7.85451 7.27022 5.74826 -0.006917 -0.003837 0.003570
6.20737 7.00381 5.65754 0.003573 -0.000951 0.002395
4.04546 9.77453 10.45689 0.001833 -0.006972 -0.003362
3.37079 8.70355 9.35426 0.008416 -0.000830 0.009187
16.80227 7.78512 3.93845 0.012179 0.024830 0.082933
18.44575 7.25110 4.32408 0.118123 -0.023740 -0.127002
18.06211 5.87801 7.14323 0.133078 -0.047016 0.104760
15.05491 8.44955 6.21453 -0.198306 0.021791 -0.072860
15.45329 8.38627 7.94171 0.034733 -0.367559 -0.380072
14.98750 6.89587 7.00517 0.316756 -0.057564 0.164814
14.79901 4.09272 3.93267 0.011249 0.006636 0.002021
14.79956 5.63729 3.05114 -0.003649 0.003378 -0.000545
14.46607 5.61127 4.79427 0.003176 0.001174 0.001898
17.44569 3.62730 5.73610 0.007726 -0.008331 0.003502
17.40000 4.54697 2.27615 -0.002682 -0.004284 -0.012010
19.89082 9.64117 8.09405 -0.011061 -0.011983 0.000951
20.18045 10.20863 5.73493 -0.033295 -0.012797 0.019636
18.13496 13.63211 9.04246 -0.016497 0.016397 -0.006383
18.46988 11.33306 9.86733 -0.024429 -0.054737 0.043268
16.55382 12.89475 6.21819 0.010055 -0.001201 -0.002984
18.55673 14.28919 6.37443 -0.007713 -0.025084 -0.005983
17.89094 11.75910 4.00876 -0.064323 -0.078834 -0.057761
19.32735 12.59790 4.09742 0.126814 0.012009 -0.045899
21.18681 12.04264 9.75868 -0.079991 0.100549 -0.037305
21.05507 13.57181 9.08291 -0.060078 -0.091735 0.053026
-----------------------------------------------------------------------------------
total drift: 0.012877 -0.024579 -0.017523
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.0987788664 eV
energy without entropy= -383.1385694227 energy(sigma->0) = -383.11204239
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.494 0.013 2.178
2 0.672 1.505 0.017 2.194
3 0.676 1.520 0.018 2.213
4 0.672 1.494 0.013 2.179
5 0.674 1.514 0.017 2.206
6 0.672 1.504 0.017 2.193
7 0.666 0.960 0.336 1.962
8 0.675 0.966 0.318 1.959
9 0.674 0.964 0.271 1.910
10 0.678 0.982 0.237 1.897
11 0.679 0.980 0.235 1.895
12 0.669 0.963 0.336 1.968
13 0.672 0.959 0.319 1.949
14 0.674 0.967 0.273 1.914
15 0.678 0.982 0.237 1.898
16 0.679 0.978 0.238 1.895
17 1.244 2.948 0.010 4.203
18 1.233 2.980 0.004 4.217
19 1.244 2.943 0.010 4.197
20 1.248 2.934 0.011 4.192
21 1.247 2.944 0.011 4.201
22 1.236 2.969 0.005 4.210
23 1.242 2.951 0.010 4.204
24 1.245 2.945 0.010 4.200
25 0.976 2.190 0.006 3.171
26 0.963 2.236 0.014 3.213
27 0.962 2.237 0.014 3.212
28 0.974 2.198 0.006 3.177
29 0.963 2.240 0.014 3.216
30 0.963 2.232 0.014 3.209
31 0.159 0.002 0.000 0.162
32 0.159 0.002 0.000 0.161
33 0.148 0.006 0.000 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.163
38 0.161 0.002 0.000 0.164
39 0.163 0.002 0.000 0.166
40 0.154 0.006 0.000 0.160
41 0.154 0.006 0.000 0.160
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.152 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 0.159 0.002 0.000 0.162
54 0.149 0.006 0.000 0.155
55 0.166 0.002 0.000 0.169
56 0.159 0.002 0.000 0.161
57 0.161 0.002 0.000 0.163
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 0.152
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 0.153
67 0.152 0.001 0.000 0.153
68 0.152 0.001 0.000 0.152
69 0.161 0.004 0.000 0.166
70 0.162 0.004 0.000 0.166
71 0.160 0.004 0.000 0.164
72 0.160 0.004 0.000 0.164
--------------------------------------------------
tot 33.12 55.79 3.04 91.95
total amount of memory used by VASP MPI-rank0 1508453. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7975. 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): 308.096
User time (sec): 303.760
System time (sec): 4.335
Elapsed time (sec): 308.189
Maximum memory used (kb): 2900168.
Average memory used (kb): N/A
Minor page faults: 244753
Major page faults: 0
Voluntary context switches: 3372