iterations/neb0_image08_iter2_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 00:07:31
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 0.423- 31 1.10 32 1.11 8 1.86 7 1.88
2 0.375 0.417 0.570- 35 1.10 34 1.10 36 1.10 7 1.87
3 0.466 0.511 0.413- 39 1.10 38 1.10 37 1.10 8 1.87
4 0.580 0.356 0.308- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.516 0.399 0.462- 55 1.10 57 1.10 56 1.10 12 1.87
6 0.503 0.257 0.267- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.343 0.493 0.535- 18 1.65 17 1.65 2 1.87 1 1.88
8 0.417 0.568 0.419- 20 1.66 19 1.68 1 1.86 3 1.87
9 0.238 0.477 0.557- 43 1.49 42 1.49 18 1.64 25 1.75
10 0.182 0.394 0.681- 44 1.49 45 1.49 27 1.73 25 1.75
11 0.234 0.328 0.525- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.575 0.390 0.425- 22 1.65 21 1.66 5 1.87 4 1.88
13 0.564 0.267 0.290- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.641 0.510 0.459- 64 1.49 63 1.49 22 1.65 28 1.74
15 0.632 0.619 0.596- 66 1.49 65 1.49 30 1.73 28 1.75
16 0.602 0.645 0.407- 68 1.49 67 1.50 29 1.72 28 1.76
17 0.346 0.553 0.610- 33 0.98 7 1.65
18 0.290 0.471 0.527- 9 1.64 7 1.65
19 0.419 0.613 0.514- 40 0.97 8 1.68
20 0.418 0.619 0.332- 41 0.97 8 1.66
21 0.604 0.341 0.493- 54 0.98 12 1.66
22 0.598 0.465 0.430- 14 1.65 12 1.65
23 0.579 0.229 0.385- 61 0.97 13 1.68
24 0.594 0.230 0.211- 62 0.97 13 1.67
25 0.218 0.398 0.589- 9 1.75 10 1.75 11 1.76
26 0.235 0.340 0.411- 48 1.02 49 1.02 11 1.72
27 0.135 0.442 0.673- 50 1.02 51 1.02 10 1.73
28 0.626 0.591 0.486- 14 1.74 15 1.75 16 1.76
29 0.613 0.626 0.297- 69 1.02 70 1.02 16 1.72
30 0.685 0.638 0.633- 71 1.02 72 1.02 15 1.73
31 0.362 0.486 0.373- 1 1.10
32 0.337 0.563 0.401- 1 1.11
33 0.370 0.586 0.597- 17 0.98
34 0.371 0.376 0.521- 2 1.10
35 0.362 0.399 0.634- 2 1.10
36 0.410 0.428 0.578- 2 1.10
37 0.498 0.538 0.412- 3 1.10
38 0.465 0.480 0.352- 3 1.10
39 0.467 0.477 0.470- 3 1.10
40 0.444 0.642 0.525- 19 0.97
41 0.446 0.628 0.303- 20 0.97
42 0.232 0.522 0.635- 9 1.49
43 0.212 0.503 0.480- 9 1.49
44 0.169 0.322 0.689- 10 1.49
45 0.205 0.418 0.762- 10 1.49
46 0.280 0.306 0.550- 11 1.49
47 0.201 0.275 0.545- 11 1.49
48 0.261 0.364 0.383- 26 1.02
49 0.207 0.351 0.377- 26 1.02
50 0.134 0.490 0.697- 27 1.02
51 0.112 0.436 0.624- 27 1.02
52 0.560 0.388 0.262- 4 1.10
53 0.615 0.362 0.289- 4 1.10
54 0.602 0.294 0.476- 21 0.98
55 0.497 0.432 0.417- 5 1.10
56 0.515 0.420 0.530- 5 1.10
57 0.499 0.350 0.464- 5 1.10
58 0.494 0.204 0.262- 6 1.10
59 0.494 0.281 0.203- 6 1.10
60 0.483 0.280 0.320- 6 1.10
61 0.582 0.180 0.382- 23 0.97
62 0.580 0.226 0.152- 24 0.97
63 0.663 0.481 0.540- 14 1.49
64 0.673 0.510 0.382- 14 1.49
65 0.605 0.681 0.603- 15 1.49
66 0.616 0.566 0.658- 15 1.49
67 0.552 0.644 0.415- 16 1.50
68 0.619 0.713 0.425- 16 1.49
69 0.597 0.587 0.268- 29 1.02
70 0.645 0.629 0.273- 29 1.02
71 0.707 0.601 0.651- 30 1.02
72 0.702 0.678 0.605- 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)
0.362154820 0.526183010 0.423497140
0.374752040 0.417215560 0.569946970
0.466437730 0.510756790 0.413036810
0.579807110 0.356475800 0.308367720
0.515794840 0.398704890 0.461972030
0.502953840 0.256784830 0.266819480
0.343116410 0.493180590 0.534552780
0.417394950 0.568308000 0.419305560
0.237866910 0.476805630 0.557225700
0.182180630 0.393731090 0.680502660
0.233821980 0.328074180 0.524722460
0.575026540 0.390034400 0.425359510
0.563856300 0.267387820 0.290460390
0.641408810 0.509926570 0.459028940
0.632168140 0.618560350 0.596410330
0.602028380 0.644664810 0.406634370
0.346357340 0.553452380 0.609817750
0.290197860 0.471191860 0.526616980
0.418993710 0.612720690 0.514408320
0.417714810 0.619191370 0.331522300
0.603659940 0.340970960 0.493375470
0.597679050 0.465084650 0.430374080
0.579137970 0.228757540 0.384730850
0.593573870 0.230393350 0.210571120
0.218217340 0.398085780 0.588658460
0.235040500 0.340439390 0.411106220
0.134674310 0.442065050 0.673321950
0.625911660 0.591009930 0.486093520
0.613018450 0.625619350 0.297038670
0.685182230 0.638370760 0.632561760
0.361706080 0.485750730 0.373462800
0.337222250 0.563355820 0.401497750
0.370144330 0.585586080 0.596761840
0.371431110 0.376217330 0.521448850
0.362077400 0.399158590 0.634450690
0.410464080 0.428192600 0.578240460
0.498246710 0.538348050 0.412263630
0.465034890 0.480118990 0.352060400
0.467413000 0.476579020 0.470461400
0.444251460 0.642027390 0.524693870
0.446058730 0.627999050 0.302754750
0.232078570 0.522450680 0.635240100
0.212342230 0.503349430 0.479528710
0.169289200 0.322034700 0.688636050
0.205216580 0.418069270 0.762403830
0.279747620 0.306385110 0.549632250
0.200687730 0.274656050 0.544997330
0.261473500 0.364441790 0.383166910
0.206565210 0.351105710 0.377099720
0.134476340 0.489651450 0.697103400
0.112000770 0.436130530 0.623557960
0.560391570 0.388243480 0.262425350
0.615134440 0.361621180 0.288778830
0.602105720 0.293831870 0.475893180
0.496692420 0.431657650 0.417439910
0.514561450 0.420222980 0.529501830
0.498989910 0.349830380 0.464368470
0.493617110 0.203681400 0.262163270
0.493723420 0.280967050 0.203443520
0.482531570 0.279713280 0.319547240
0.581794500 0.180410860 0.382484630
0.580364900 0.226381190 0.151850550
0.663414010 0.481114460 0.539670490
0.673140710 0.509500300 0.382382110
0.604888670 0.680816600 0.603208700
0.616034170 0.565643870 0.658435770
0.552291730 0.643749190 0.414798730
0.618956860 0.713439470 0.425322040
0.596762810 0.586873690 0.267523140
0.644700370 0.628930690 0.273229510
0.706550350 0.601217240 0.650617190
0.702129010 0.677523790 0.605498900
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)
0.36215482 0.52618301 0.42349714
0.37475204 0.41721556 0.56994697
0.46643773 0.51075679 0.41303681
0.57980711 0.35647580 0.30836772
0.51579484 0.39870489 0.46197203
0.50295384 0.25678483 0.26681948
0.34311641 0.49318059 0.53455278
0.41739495 0.56830800 0.41930556
0.23786691 0.47680563 0.55722570
0.18218063 0.39373109 0.68050266
0.23382198 0.32807418 0.52472246
0.57502654 0.39003440 0.42535951
0.56385630 0.26738782 0.29046039
0.64140881 0.50992657 0.45902894
0.63216814 0.61856035 0.59641033
0.60202838 0.64466481 0.40663437
0.34635734 0.55345238 0.60981775
0.29019786 0.47119186 0.52661698
0.41899371 0.61272069 0.51440832
0.41771481 0.61919137 0.33152230
0.60365994 0.34097096 0.49337547
0.59767905 0.46508465 0.43037408
0.57913797 0.22875754 0.38473085
0.59357387 0.23039335 0.21057112
0.21821734 0.39808578 0.58865846
0.23504050 0.34043939 0.41110622
0.13467431 0.44206505 0.67332195
0.62591166 0.59100993 0.48609352
0.61301845 0.62561935 0.29703867
0.68518223 0.63837076 0.63256176
0.36170608 0.48575073 0.37346280
0.33722225 0.56335582 0.40149775
0.37014433 0.58558608 0.59676184
0.37143111 0.37621733 0.52144885
0.36207740 0.39915859 0.63445069
0.41046408 0.42819260 0.57824046
0.49824671 0.53834805 0.41226363
0.46503489 0.48011899 0.35206040
0.46741300 0.47657902 0.47046140
0.44425146 0.64202739 0.52469387
0.44605873 0.62799905 0.30275475
0.23207857 0.52245068 0.63524010
0.21234223 0.50334943 0.47952871
0.16928920 0.32203470 0.68863605
0.20521658 0.41806927 0.76240383
0.27974762 0.30638511 0.54963225
0.20068773 0.27465605 0.54499733
0.26147350 0.36444179 0.38316691
0.20656521 0.35110571 0.37709972
0.13447634 0.48965145 0.69710340
0.11200077 0.43613053 0.62355796
0.56039157 0.38824348 0.26242535
0.61513444 0.36162118 0.28877883
0.60210572 0.29383187 0.47589318
0.49669242 0.43165765 0.41743991
0.51456145 0.42022298 0.52950183
0.49898991 0.34983038 0.46436847
0.49361711 0.20368140 0.26216327
0.49372342 0.28096705 0.20344352
0.48253157 0.27971328 0.31954724
0.58179450 0.18041086 0.38248463
0.58036490 0.22638119 0.15185055
0.66341401 0.48111446 0.53967049
0.67314071 0.50950030 0.38238211
0.60488867 0.68081660 0.60320870
0.61603417 0.56564387 0.65843577
0.55229173 0.64374919 0.41479873
0.61895686 0.71343947 0.42532204
0.59676281 0.58687369 0.26752314
0.64470037 0.62893069 0.27322951
0.70655035 0.60121724 0.65061719
0.70212901 0.67752379 0.60549890
position of ions in cartesian coordinates (Angst):
10.86464460 10.52366020 6.35245710
11.24256120 8.34431120 8.54920455
13.99313190 10.21513580 6.19555215
17.39421330 7.12951600 4.62551580
15.47384520 7.97409780 6.92958045
15.08861520 5.13569660 4.00229220
10.29349230 9.86361180 8.01829170
12.52184850 11.36616000 6.28958340
7.13600730 9.53611260 8.35838550
5.46541890 7.87462180 10.20753990
7.01465940 6.56148360 7.87083690
17.25079620 7.80068800 6.38039265
16.91568900 5.34775640 4.35690585
19.24226430 10.19853140 6.88543410
18.96504420 12.37120700 8.94615495
18.06085140 12.89329620 6.09951555
10.39072020 11.06904760 9.14726625
8.70593580 9.42383720 7.89925470
12.56981130 12.25441380 7.71612480
12.53144430 12.38382740 4.97283450
18.10979820 6.81941920 7.40063205
17.93037150 9.30169300 6.45561120
17.37413910 4.57515080 5.77096275
17.80721610 4.60786700 3.15856680
6.54652020 7.96171560 8.82987690
7.05121500 6.80878780 6.16659330
4.04022930 8.84130100 10.09982925
18.77734980 11.82019860 7.29140280
18.39055350 12.51238700 4.45558005
20.55546690 12.76741520 9.48842640
10.85118240 9.71501460 5.60194200
10.11666750 11.26711640 6.02246625
11.10432990 11.71172160 8.95142760
11.14293330 7.52434660 7.82173275
10.86232200 7.98317180 9.51676035
12.31392240 8.56385200 8.67360690
14.94740130 10.76696100 6.18395445
13.95104670 9.60237980 5.28090600
14.02239000 9.53158040 7.05692100
13.32754380 12.84054780 7.87040805
13.38176190 12.55998100 4.54132125
6.96235710 10.44901360 9.52860150
6.37026690 10.06698860 7.19293065
5.07867600 6.44069400 10.32954075
6.15649740 8.36138540 11.43605745
8.39242860 6.12770220 8.24448375
6.02063190 5.49312100 8.17495995
7.84420500 7.28883580 5.74750365
6.19695630 7.02211420 5.65649580
4.03429020 9.79302900 10.45655100
3.36002310 8.72261060 9.35336940
16.81174710 7.76486960 3.93638025
18.45403320 7.23242360 4.33168245
18.06317160 5.87663740 7.13839770
14.90077260 8.63315300 6.26159865
15.43684350 8.40445960 7.94252745
14.96969730 6.99660760 6.96552705
14.80851330 4.07362800 3.93244905
14.81170260 5.61934100 3.05165280
14.47594710 5.59426560 4.79320860
17.45383500 3.60821720 5.73726945
17.41094700 4.52762380 2.27775825
19.90242030 9.62228920 8.09505735
20.19422130 10.19000600 5.73573165
18.14666010 13.61633200 9.04813050
18.48102510 11.31287740 9.87653655
16.56875190 12.87498380 6.22198095
18.56870580 14.26878940 6.37983060
17.90288430 11.73747380 4.01284710
19.34101110 12.57861380 4.09844265
21.19651050 12.02434480 9.75925785
21.06387030 13.55047580 9.08248350
--------------------------------------------------------------------------------------------------------
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 2385
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) : 0.1508899E+04 (-0.4356428E+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 = 15752.81724080
-Hartree energ DENC = -21267.89996807
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.38294847
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.00972860
eigenvalues EBANDS = -1046.24151624
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1508.89892855 eV
energy without entropy = 1508.90865715 energy(sigma->0) = 1508.90217142
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.1254470E+04 (-0.1177799E+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 = 15752.81724080
-Hartree energ DENC = -21267.89996807
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.38294847
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02648878
eigenvalues EBANDS = -2300.74746043
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 254.42920174 eV
energy without entropy = 254.40271295 energy(sigma->0) = 254.42037214
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) :-0.6078461E+03 (-0.6035487E+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 = 15752.81724080
-Hartree energ DENC = -21267.89996807
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.38294847
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02550855
eigenvalues EBANDS = -2908.59253966
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -353.41685772 eV
energy without entropy = -353.44236627 energy(sigma->0) = -353.42536057
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.7883958E+02 (-0.7848624E+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 = 15752.81724080
-Hartree energ DENC = -21267.89996807
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.38294847
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03021674
eigenvalues EBANDS = -2987.43682383
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -432.25643370 eV
energy without entropy = -432.28665044 energy(sigma->0) = -432.26650595
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.1850361E+01 (-0.1847180E+01)
number of electron 184.0000044 magnetization
augmentation part 8.2852944 magnetization
Broyden mixing:
rms(total) = 0.42611E+01 rms(broyden)= 0.42586E+01
rms(prec ) = 0.44208E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15752.81724080
-Hartree energ DENC = -21267.89996807
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.38294847
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03042372
eigenvalues EBANDS = -2989.28739142
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.10679431 eV
energy without entropy = -434.13721803 energy(sigma->0) = -434.11693555
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.4588419E+02 (-0.1487027E+02)
number of electron 184.0000041 magnetization
augmentation part 6.3961799 magnetization
Broyden mixing:
rms(total) = 0.20849E+01 rms(broyden)= 0.20841E+01
rms(prec ) = 0.21229E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1508
1.1508
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15752.81724080
-Hartree energ DENC = -21693.46607915
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.62136961
PAW double counting = 10125.66650741 -9980.17294159
entropy T*S EENTRO = 0.03865915
eigenvalues EBANDS = -2537.96907094
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.22260912 eV
energy without entropy = -388.26126827 energy(sigma->0) = -388.23549550
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.3527672E+01 (-0.1232242E+01)
number of electron 184.0000042 magnetization
augmentation part 6.1049307 magnetization
Broyden mixing:
rms(total) = 0.10388E+01 rms(broyden)= 0.10386E+01
rms(prec ) = 0.10637E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2921
1.2921 1.2921
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15752.81724080
-Hartree energ DENC = -21833.73171308
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.80409977
PAW double counting = 15043.47175651 -14898.70799880
entropy T*S EENTRO = 0.03871109
eigenvalues EBANDS = -2401.62873921
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.69493732 eV
energy without entropy = -384.73364842 energy(sigma->0) = -384.70784102
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1414003E+01 (-0.2257355E+00)
number of electron 184.0000042 magnetization
augmentation part 6.1966990 magnetization
Broyden mixing:
rms(total) = 0.42533E+00 rms(broyden)= 0.42527E+00
rms(prec ) = 0.44398E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4769
2.2729 1.0789 1.0789
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15752.81724080
-Hartree energ DENC = -21905.90081464
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.81134372
PAW double counting = 17296.42641507 -17151.88425390
entropy T*S EENTRO = 0.01963122
eigenvalues EBANDS = -2331.81220210
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.28093424 eV
energy without entropy = -383.30056546 energy(sigma->0) = -383.28747798
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.5586025E+00 (-0.7288088E-01)
number of electron 184.0000043 magnetization
augmentation part 6.1668775 magnetization
Broyden mixing:
rms(total) = 0.10217E+00 rms(broyden)= 0.10203E+00
rms(prec ) = 0.12061E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3456
2.3100 1.1119 0.9803 0.9803
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15752.81724080
-Hartree energ DENC = -21985.86340582
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.94518865
PAW double counting = 18951.85487618 -18807.61271890
entropy T*S EENTRO = 0.03167106
eigenvalues EBANDS = -2255.13688931
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.72233174 eV
energy without entropy = -382.75400280 energy(sigma->0) = -382.73288876
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.5710183E-01 (-0.1114819E-01)
number of electron 184.0000043 magnetization
augmentation part 6.1564356 magnetization
Broyden mixing:
rms(total) = 0.74773E-01 rms(broyden)= 0.74733E-01
rms(prec ) = 0.90326E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3017
2.2608 1.3444 1.0241 1.0241 0.8548
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15752.81724080
-Hartree energ DENC = -22004.30100110
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.47738405
PAW double counting = 19032.58341248 -18888.30693638
entropy T*S EENTRO = 0.03996557
eigenvalues EBANDS = -2237.21700093
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.66522992 eV
energy without entropy = -382.70519549 energy(sigma->0) = -382.67855177
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.1460685E-01 (-0.1231550E-01)
number of electron 184.0000043 magnetization
augmentation part 6.1545481 magnetization
Broyden mixing:
rms(total) = 0.89566E-01 rms(broyden)= 0.89307E-01
rms(prec ) = 0.10608E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2195
2.1205 1.8029 1.0689 1.0689 0.6278 0.6278
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15752.81724080
-Hartree energ DENC = -22017.75063044
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.72072771
PAW double counting = 19016.98453055 -18872.64558647
entropy T*S EENTRO = 0.03904365
eigenvalues EBANDS = -2224.05765447
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.65062307 eV
energy without entropy = -382.68966672 energy(sigma->0) = -382.66363762
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.1349234E-01 (-0.2779246E-01)
number of electron 184.0000043 magnetization
augmentation part 6.1554037 magnetization
Broyden mixing:
rms(total) = 0.46170E-01 rms(broyden)= 0.45765E-01
rms(prec ) = 0.59257E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2805
2.3345 2.3345 1.1306 1.1306 0.9601 0.5365 0.5365
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15752.81724080
-Hartree energ DENC = -22026.61957762
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.87880170
PAW double counting = 19003.04411420 -18858.67225864
entropy T*S EENTRO = 0.03826017
eigenvalues EBANDS = -2215.36541693
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.63713074 eV
energy without entropy = -382.67539091 energy(sigma->0) = -382.64988413
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.1328739E-01 (-0.1742363E-02)
number of electron 184.0000043 magnetization
augmentation part 6.1541178 magnetization
Broyden mixing:
rms(total) = 0.35000E-01 rms(broyden)= 0.34957E-01
rms(prec ) = 0.45129E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3231
2.6489 2.6489 1.0898 1.0898 1.0250 1.0250 0.5284 0.5284
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15752.81724080
-Hartree energ DENC = -22045.52781548
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.23704782
PAW double counting = 19005.85301727 -18861.43329744
entropy T*S EENTRO = 0.04069447
eigenvalues EBANDS = -2196.85243639
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.62384335 eV
energy without entropy = -382.66453782 energy(sigma->0) = -382.63740817
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.1024492E-02 (-0.1537658E-02)
number of electron 184.0000043 magnetization
augmentation part 6.1504172 magnetization
Broyden mixing:
rms(total) = 0.14347E-01 rms(broyden)= 0.14284E-01
rms(prec ) = 0.22762E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3571
3.1746 2.5549 1.2175 1.2175 1.0420 1.0420 0.8948 0.5351 0.5351
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15752.81724080
-Hartree energ DENC = -22058.56537964
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.43481329
PAW double counting = 18984.65114261 -18840.21042604
entropy T*S EENTRO = 0.03864635
eigenvalues EBANDS = -2184.03056181
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.62281885 eV
energy without entropy = -382.66146520 energy(sigma->0) = -382.63570097
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.1127069E-01 (-0.6000363E-03)
number of electron 184.0000043 magnetization
augmentation part 6.1490882 magnetization
Broyden mixing:
rms(total) = 0.24868E-01 rms(broyden)= 0.24784E-01
rms(prec ) = 0.29411E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3683
3.4732 2.4828 1.2687 1.2687 1.0403 1.0403 1.1124 0.8958 0.5503 0.5503
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15752.81724080
-Hartree energ DENC = -22068.61209793
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.53104273
PAW double counting = 18961.52715460 -18817.07370081
entropy T*S EENTRO = 0.03762138
eigenvalues EBANDS = -2174.10305592
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.63408955 eV
energy without entropy = -382.67171093 energy(sigma->0) = -382.64663001
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.8943755E-02 (-0.2339085E-03)
number of electron 184.0000043 magnetization
augmentation part 6.1489969 magnetization
Broyden mixing:
rms(total) = 0.82698E-02 rms(broyden)= 0.81500E-02
rms(prec ) = 0.12053E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4656
4.0814 2.4726 2.1943 1.1477 1.1477 1.1492 1.1492 0.9944 0.6756 0.5547
0.5547
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15752.81724080
-Hartree energ DENC = -22074.54603015
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.58310452
PAW double counting = 18957.61187474 -18813.15548456
entropy T*S EENTRO = 0.03895670
eigenvalues EBANDS = -2168.23440094
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.64303330 eV
energy without entropy = -382.68199000 energy(sigma->0) = -382.65601887
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.1284687E-01 (-0.3864813E-03)
number of electron 184.0000043 magnetization
augmentation part 6.1490259 magnetization
Broyden mixing:
rms(total) = 0.11712E-01 rms(broyden)= 0.11685E-01
rms(prec ) = 0.13447E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4501
4.7753 2.3756 2.3756 1.1358 1.1358 1.0877 1.0877 0.8980 0.8980 0.5487
0.5487 0.5343
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15752.81724080
-Hartree energ DENC = -22081.00754000
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.61614586
PAW double counting = 18951.06889942 -18806.61088996
entropy T*S EENTRO = 0.03934116
eigenvalues EBANDS = -2161.82078305
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.65588017 eV
energy without entropy = -382.69522133 energy(sigma->0) = -382.66899389
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.2765872E-02 (-0.1512075E-03)
number of electron 184.0000043 magnetization
augmentation part 6.1492713 magnetization
Broyden mixing:
rms(total) = 0.66340E-02 rms(broyden)= 0.65764E-02
rms(prec ) = 0.81124E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4234
5.0154 2.4303 2.4303 1.0327 1.0327 1.0979 1.0979 1.0515 1.0515 0.6892
0.5526 0.5526 0.4696
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15752.81724080
-Hartree energ DENC = -22082.63402955
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.62241115
PAW double counting = 18948.77367942 -18804.31306928
entropy T*S EENTRO = 0.03841991
eigenvalues EBANDS = -2160.20500408
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.65864604 eV
energy without entropy = -382.69706595 energy(sigma->0) = -382.67145268
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.3942022E-02 (-0.2604894E-04)
number of electron 184.0000043 magnetization
augmentation part 6.1492332 magnetization
Broyden mixing:
rms(total) = 0.35454E-02 rms(broyden)= 0.35369E-02
rms(prec ) = 0.48843E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5574
6.0472 2.9115 2.4023 1.6696 1.2889 1.2889 1.0545 1.0545 0.9009 0.9009
0.6943 0.5531 0.5531 0.4840
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15752.81724080
-Hartree energ DENC = -22083.59668966
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.62363705
PAW double counting = 18951.22685078 -18806.76660790
entropy T*S EENTRO = 0.03879216
eigenvalues EBANDS = -2159.24751689
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.66258807 eV
energy without entropy = -382.70138022 energy(sigma->0) = -382.67551878
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1048153E-01 (-0.8281880E-04)
number of electron 184.0000043 magnetization
augmentation part 6.1488129 magnetization
Broyden mixing:
rms(total) = 0.36700E-02 rms(broyden)= 0.36642E-02
rms(prec ) = 0.42881E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5868
6.7121 3.2614 2.3683 1.9366 1.2169 1.2169 1.0275 1.0275 1.0146 1.0146
0.7759 0.5536 0.5536 0.6007 0.5224
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15752.81724080
-Hartree energ DENC = -22085.76214457
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.61743214
PAW double counting = 18958.55030406 -18814.09056907
entropy T*S EENTRO = 0.03859655
eigenvalues EBANDS = -2157.08563510
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.67306960 eV
energy without entropy = -382.71166615 energy(sigma->0) = -382.68593512
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.2591726E-02 (-0.1238346E-04)
number of electron 184.0000043 magnetization
augmentation part 6.1487578 magnetization
Broyden mixing:
rms(total) = 0.18595E-02 rms(broyden)= 0.18435E-02
rms(prec ) = 0.22502E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6254
7.2343 3.4453 2.3348 2.0710 1.2427 1.2427 1.2251 1.2251 1.0073 1.0073
0.8769 0.8769 0.5531 0.5531 0.6105 0.4995
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15752.81724080
-Hartree energ DENC = -22086.17671975
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.61395775
PAW double counting = 18959.05959369 -18814.59963690
entropy T*S EENTRO = 0.03885662
eigenvalues EBANDS = -2156.67065914
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.67566132 eV
energy without entropy = -382.71451795 energy(sigma->0) = -382.68861353
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.2543167E-02 (-0.1766347E-04)
number of electron 184.0000043 magnetization
augmentation part 6.1490556 magnetization
Broyden mixing:
rms(total) = 0.17825E-02 rms(broyden)= 0.17797E-02
rms(prec ) = 0.20552E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6448
7.5954 3.6767 2.3130 2.3130 1.4238 1.4238 1.1060 1.1060 1.0539 1.0539
0.9588 0.8539 0.8539 0.5534 0.5534 0.6230 0.4989
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15752.81724080
-Hartree energ DENC = -22086.32221371
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.60724564
PAW double counting = 18958.40941235 -18813.94850732
entropy T*S EENTRO = 0.03888399
eigenvalues EBANDS = -2156.52197183
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.67820449 eV
energy without entropy = -382.71708848 energy(sigma->0) = -382.69116582
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.1221609E-02 (-0.4512346E-05)
number of electron 184.0000043 magnetization
augmentation part 6.1489414 magnetization
Broyden mixing:
rms(total) = 0.10136E-02 rms(broyden)= 0.10122E-02
rms(prec ) = 0.11766E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6962
7.9466 4.1123 2.5580 2.5580 1.5245 1.5245 1.1643 1.1643 1.1000 1.1000
0.8845 0.8845 0.8936 0.8936 0.5533 0.5533 0.6150 0.5008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15752.81724080
-Hartree energ DENC = -22086.42196116
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.60638054
PAW double counting = 18958.79645818 -18814.33564168
entropy T*S EENTRO = 0.03881656
eigenvalues EBANDS = -2156.42242493
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.67942610 eV
energy without entropy = -382.71824266 energy(sigma->0) = -382.69236495
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 284
total energy-change (2. order) :-0.7913386E-03 (-0.4664751E-05)
number of electron 184.0000043 magnetization
augmentation part 6.1488086 magnetization
Broyden mixing:
rms(total) = 0.64750E-03 rms(broyden)= 0.64215E-03
rms(prec ) = 0.76185E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7091
8.1842 4.7463 2.5545 2.5545 1.5112 1.1357 1.1357 1.3153 1.3153 1.1465
1.1465 0.8877 0.8877 0.8643 0.8643 0.5533 0.5533 0.6157 0.5006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15752.81724080
-Hartree energ DENC = -22086.44712279
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.60450217
PAW double counting = 18958.24958777 -18813.78877860
entropy T*S EENTRO = 0.03875136
eigenvalues EBANDS = -2156.39610375
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.68021744 eV
energy without entropy = -382.71896880 energy(sigma->0) = -382.69313456
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2414096E-03 (-0.6173808E-06)
number of electron 184.0000043 magnetization
augmentation part 6.1488024 magnetization
Broyden mixing:
rms(total) = 0.28328E-03 rms(broyden)= 0.28157E-03
rms(prec ) = 0.37392E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7617
8.5828 5.0167 2.9163 2.5530 1.6584 1.6584 1.1532 1.1532 1.4170 1.0940
1.0940 1.0745 1.0745 0.8667 0.8667 0.8346 0.5533 0.5533 0.6127 0.5006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15752.81724080
-Hartree energ DENC = -22086.46619841
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.60447226
PAW double counting = 18958.58826538 -18814.12765517
entropy T*S EENTRO = 0.03879519
eigenvalues EBANDS = -2156.37708449
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.68045885 eV
energy without entropy = -382.71925404 energy(sigma->0) = -382.69339058
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.2508323E-03 (-0.1225546E-05)
number of electron 184.0000043 magnetization
augmentation part 6.1488358 magnetization
Broyden mixing:
rms(total) = 0.27595E-03 rms(broyden)= 0.27558E-03
rms(prec ) = 0.32027E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7557
8.6052 5.3607 3.0266 2.5336 2.0431 1.4588 1.1023 1.1023 1.2691 1.2691
1.1680 1.1680 1.0438 0.9006 0.9006 0.8479 0.8479 0.5533 0.5533 0.6140
0.5005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15752.81724080
-Hartree energ DENC = -22086.47817632
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.60445363
PAW double counting = 18957.96001419 -18813.49930847
entropy T*S EENTRO = 0.03878203
eigenvalues EBANDS = -2156.36542114
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.68070968 eV
energy without entropy = -382.71949171 energy(sigma->0) = -382.69363703
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.7356243E-04 (-0.2600560E-06)
number of electron 184.0000043 magnetization
augmentation part 6.1488262 magnetization
Broyden mixing:
rms(total) = 0.12122E-03 rms(broyden)= 0.12103E-03
rms(prec ) = 0.15955E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7794
8.7088 5.5909 3.2182 2.3993 2.3613 1.4940 1.4940 1.5546 1.1616 1.1616
1.1375 1.1375 1.0063 1.0063 0.8819 0.8819 0.5533 0.5533 0.8652 0.8652
0.6136 0.5005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15752.81724080
-Hartree energ DENC = -22086.47477356
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.60451605
PAW double counting = 18957.92349608 -18813.46286093
entropy T*S EENTRO = 0.03878386
eigenvalues EBANDS = -2156.36889115
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.68078324 eV
energy without entropy = -382.71956711 energy(sigma->0) = -382.69371120
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.5758763E-04 (-0.3307824E-06)
number of electron 184.0000043 magnetization
augmentation part 6.1487905 magnetization
Broyden mixing:
rms(total) = 0.23449E-03 rms(broyden)= 0.23426E-03
rms(prec ) = 0.25306E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7874
8.8127 5.7689 3.6175 2.4963 2.4963 1.6881 1.0883 1.0883 1.2696 1.2696
1.2708 1.2708 1.1935 1.1935 0.8766 0.8766 0.8876 0.8876 0.8381 0.5533
0.5533 0.6135 0.5005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15752.81724080
-Hartree energ DENC = -22086.47440118
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.60459721
PAW double counting = 18958.01351584 -18813.55290799
entropy T*S EENTRO = 0.03877714
eigenvalues EBANDS = -2156.36936825
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.68084083 eV
energy without entropy = -382.71961797 energy(sigma->0) = -382.69376654
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.2301292E-04 (-0.9735702E-07)
number of electron 184.0000043 magnetization
augmentation part 6.1487984 magnetization
Broyden mixing:
rms(total) = 0.12542E-03 rms(broyden)= 0.12535E-03
rms(prec ) = 0.13687E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8243
8.8867 6.1287 4.0302 2.5688 2.5688 1.8117 1.8117 1.1533 1.1533 1.3193
1.3193 1.1797 1.1213 1.1213 0.5533 0.5533 0.9644 0.9644 0.8792 0.8792
0.8507 0.8507 0.6136 0.5005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15752.81724080
-Hartree energ DENC = -22086.47216449
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.60449087
PAW double counting = 18957.99328130 -18813.53262223
entropy T*S EENTRO = 0.03878030
eigenvalues EBANDS = -2156.37157600
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.68086384 eV
energy without entropy = -382.71964414 energy(sigma->0) = -382.69379061
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.1435410E-04 (-0.1651935E-06)
number of electron 184.0000043 magnetization
augmentation part 6.1488377 magnetization
Broyden mixing:
rms(total) = 0.14688E-03 rms(broyden)= 0.14671E-03
rms(prec ) = 0.15500E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8075
8.9007 6.3775 4.2317 2.7732 2.5334 1.8524 1.8524 1.0742 1.0742 1.1898
1.1898 1.1483 1.1483 1.1427 1.1427 1.0697 0.5533 0.5533 0.8745 0.8745
0.8362 0.8362 0.8439 0.6135 0.5005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15752.81724080
-Hartree energ DENC = -22086.46589399
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.60432827
PAW double counting = 18958.00066985 -18813.53998286
entropy T*S EENTRO = 0.03877916
eigenvalues EBANDS = -2156.37772503
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.68087820 eV
energy without entropy = -382.71965736 energy(sigma->0) = -382.69380459
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.4804009E-05 (-0.3281618E-07)
number of electron 184.0000043 magnetization
augmentation part 6.1488377 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15752.81724080
-Hartree energ DENC = -22086.46749388
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.60441283
PAW double counting = 18958.05627728 -18813.59563647
entropy T*S EENTRO = 0.03878065
eigenvalues EBANDS = -2156.37616981
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.68088300 eV
energy without entropy = -382.71966365 energy(sigma->0) = -382.69380988
--------------------------------------------------------------------------------------------------------
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 -57.6188 2 -57.5498 3 -57.9560 4 -57.7108 5 -57.3871
6 -58.0448 7 -93.1847 8 -93.4457 9 -93.2861 10 -93.0002
11 -92.9550 12 -93.2068 13 -93.6039 14 -93.3264 15 -93.0575
16 -93.2434 17 -79.4860 18 -79.9184 19 -80.3993 20 -80.1282
21 -79.5101 22 -79.9621 23 -80.5062 24 -80.2941 25 -72.1626
26 -72.3464 27 -72.4882 28 -72.2012 29 -72.7428 30 -72.3751
31 -41.7284 32 -41.6405 33 -43.5395 34 -41.3637 35 -41.3054
36 -41.3976 37 -41.8478 38 -42.0302 39 -41.9492 40 -44.7402
41 -44.5589 42 -40.0431 43 -39.9440 44 -40.0066 45 -39.9991
46 -39.9140 47 -39.9883 48 -43.0596 49 -43.0747 50 -43.1854
51 -43.1998 52 -41.8500 53 -41.7409 54 -43.5950 55 -41.6752
56 -41.4386 57 -41.3962 58 -41.8260 59 -41.8823 60 -41.8158
61 -44.8156 62 -44.7282 63 -40.0842 64 -40.0548 65 -40.1276
66 -40.1047 67 -40.2163 68 -40.2060 69 -43.4474 70 -43.4123
71 -43.0961 72 -43.1097
E-fermi : -5.3369 XC(G=0): -1.0296 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0692 2.00000
2 -24.9037 2.00000
3 -24.5077 2.00000
4 -24.3909 2.00000
5 -24.2624 2.00000
6 -24.2121 2.00000
7 -23.7238 2.00000
8 -23.6898 2.00000
9 -20.9250 2.00000
10 -20.6741 2.00000
11 -20.5406 2.00000
12 -20.4895 2.00000
13 -19.8401 2.00000
14 -19.7228 2.00000
15 -17.7630 2.00000
16 -17.3011 2.00000
17 -16.9798 2.00000
18 -16.7055 2.00000
19 -16.4373 2.00000
20 -16.1606 2.00000
21 -13.7744 2.00000
22 -13.7337 2.00000
23 -13.4779 2.00000
24 -13.3374 2.00000
25 -13.0687 2.00000
26 -12.9653 2.00000
27 -12.5405 2.00000
28 -12.4292 2.00000
29 -12.3975 2.00000
30 -12.3324 2.00000
31 -11.8438 2.00000
32 -11.8191 2.00000
33 -11.7588 2.00000
34 -11.6018 2.00000
35 -11.5115 2.00000
36 -11.4680 2.00000
37 -10.7767 2.00000
38 -10.7466 2.00000
39 -10.5939 2.00000
40 -10.3368 2.00000
41 -10.2032 2.00000
42 -10.1455 2.00000
43 -9.9055 2.00000
44 -9.8732 2.00000
45 -9.8222 2.00000
46 -9.8076 2.00000
47 -9.7753 2.00000
48 -9.6900 2.00000
49 -9.5225 2.00000
50 -9.4798 2.00000
51 -9.4183 2.00000
52 -9.3766 2.00000
53 -9.2132 2.00000
54 -9.1578 2.00000
55 -9.1223 2.00000
56 -9.0163 2.00000
57 -8.8650 2.00000
58 -8.8145 2.00000
59 -8.7639 2.00000
60 -8.6638 2.00000
61 -8.6002 2.00000
62 -8.4125 2.00000
63 -8.3521 2.00000
64 -8.2598 2.00000
65 -8.2312 2.00000
66 -8.1452 2.00000
67 -8.0551 2.00000
68 -7.9673 2.00000
69 -7.8538 2.00000
70 -7.7938 2.00000
71 -7.7504 2.00000
72 -7.5623 2.00000
73 -7.5001 2.00000
74 -7.4166 2.00000
75 -7.3157 2.00000
76 -7.2514 2.00000
77 -7.2187 2.00000
78 -7.1449 2.00000
79 -7.0420 2.00000
80 -7.0198 2.00000
81 -6.8776 2.00000
82 -6.8108 2.00000
83 -6.7375 2.00000
84 -6.4523 2.00000
85 -6.3164 2.00000
86 -6.2515 2.00000
87 -6.0428 2.00001
88 -5.9080 2.00041
89 -5.8880 2.00069
90 -5.5636 2.06799
91 -5.5217 2.03062
92 -5.4716 1.90028
93 -0.9831 -0.00000
94 -0.6977 -0.00000
95 -0.6113 -0.00000
96 -0.4694 -0.00000
97 -0.3013 -0.00000
98 -0.2805 -0.00000
99 -0.1162 -0.00000
100 -0.0370 -0.00000
101 0.0227 0.00000
102 0.1645 0.00000
103 0.2025 0.00000
104 0.2288 0.00000
105 0.2939 0.00000
106 0.3416 0.00000
107 0.4041 0.00000
108 0.4168 0.00000
109 0.4852 0.00000
110 0.5215 0.00000
111 0.5333 0.00000
112 0.5698 0.00000
113 0.6304 0.00000
114 0.6651 0.00000
115 0.7054 0.00000
116 0.7240 0.00000
117 0.7441 0.00000
118 0.7677 0.00000
119 0.8155 0.00000
120 0.8503 0.00000
121 0.8756 0.00000
122 0.8806 0.00000
123 0.9045 0.00000
124 0.9283 0.00000
125 0.9686 0.00000
126 1.0248 0.00000
127 1.0522 0.00000
128 1.0734 0.00000
129 1.0911 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
10.182 13.540 0.000 -0.003 -0.001 -0.000 0.010 0.004
13.540 18.003 0.000 -0.004 -0.002 -0.001 0.014 0.006
0.000 0.000 -4.318 -0.002 0.003 8.449 0.005 -0.005
-0.003 -0.004 -0.002 -4.314 -0.001 0.005 8.441 0.002
-0.001 -0.002 0.003 -0.001 -4.314 -0.005 0.002 8.442
-0.000 -0.001 8.449 0.005 -0.005 -18.668 -0.009 0.010
0.010 0.014 0.005 8.441 0.002 -0.009 -18.654 -0.004
0.004 0.006 -0.005 0.002 8.442 0.010 -0.004 -18.655
total augmentation occupancy for first ion, spin component: 1
7.258 -3.076 0.018 -0.193 -0.117 0.002 -0.030 -0.018
-3.076 1.329 -0.012 0.155 0.086 -0.001 0.017 0.010
0.018 -0.012 1.593 -0.006 0.003 0.137 0.005 -0.006
-0.193 0.155 -0.006 1.599 -0.007 0.005 0.128 0.002
-0.117 0.086 0.003 -0.007 1.593 -0.006 0.002 0.128
0.002 -0.001 0.137 0.005 -0.006 0.012 0.001 -0.001
-0.030 0.017 0.005 0.128 0.002 0.001 0.011 0.000
-0.018 0.010 -0.006 0.002 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 3114.94587 5831.08208 6806.77681 1212.57103 1109.78711 -1028.86842
Hartree 5170.38735 7854.31970 9061.75730 1003.23009 945.87692 -980.91371
E(xc) -724.38700 -723.80523 -724.54110 0.51413 0.37271 0.03128
Local -10266.42963-15647.19535-17873.78309 -2174.07229 -2041.85888 2021.93287
n-local -63.51436 -63.76514 -65.99359 0.54992 0.84299 0.83811
augment 10.06223 9.28656 11.89260 -2.13235 -0.60405 -0.48277
Kinetic 2736.71156 2720.02178 2759.71475 -43.49550 -14.48806 -12.04763
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -9.4612288 -7.2928506 -11.4135728 -2.8349837 -0.0712749 0.4897324
in kB -1.6842851 -1.2982711 -2.0318408 -0.5046830 -0.0126883 0.0871820
external PRESSURE = -1.6714657 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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-.227E+02 0.128E+03 -.135E+02 0.235E+02 -.136E+03 0.134E+02 -.769E+00 0.825E+01 0.887E-01 -.414E-05 0.439E-04 0.344E-04
0.151E+02 0.310E+02 0.111E+03 -.183E+02 -.318E+02 -.119E+03 0.318E+01 0.810E+00 0.763E+01 0.695E-05 0.168E-04 0.294E-04
-.587E+02 0.211E+02 -.401E+02 0.600E+02 -.223E+02 0.426E+02 -.136E+01 0.126E+01 -.249E+01 -.390E-05 0.405E-04 0.139E-04
-.711E+02 0.147E+01 0.336E+02 0.731E+02 -.149E+01 -.359E+02 -.197E+01 0.262E-01 0.236E+01 -.128E-04 0.397E-04 0.264E-04
0.110E+02 -.528E+02 -.266E+02 -.126E+02 0.554E+02 0.269E+02 0.167E+01 -.256E+01 -.278E+00 0.425E-04 -.390E-04 -.229E-04
-.379E-01 0.129E+02 -.527E+02 -.994E+00 -.151E+02 0.546E+02 0.101E+01 0.219E+01 -.196E+01 0.332E-04 0.340E-04 -.391E-04
0.254E+02 -.382E+02 0.150E+01 -.284E+02 0.382E+02 -.126E+01 0.298E+01 0.607E-02 -.260E+00 0.303E-04 0.205E-05 0.147E-04
-.230E+02 -.656E+02 0.578E+00 0.240E+02 0.684E+02 -.409E-01 -.102E+01 -.286E+01 -.570E+00 -.216E-06 -.466E-04 0.214E-04
0.176E+02 0.316E+02 0.664E+02 -.212E+02 -.370E+02 -.696E+02 0.351E+01 0.542E+01 0.319E+01 0.111E-04 0.325E-04 0.271E-04
-.903E+02 -.255E+02 0.533E+02 0.970E+02 0.261E+02 -.559E+02 -.670E+01 -.556E+00 0.259E+01 -.425E-04 -.209E-05 0.417E-04
-.793E+02 0.411E+02 -.382E+02 0.837E+02 -.463E+02 0.402E+02 -.449E+01 0.521E+01 -.202E+01 -.141E-03 0.118E-03 -.726E-04
-.679E+02 -.733E+02 0.135E+02 0.715E+02 0.788E+02 -.162E+02 -.356E+01 -.556E+01 0.276E+01 -.125E-03 -.156E-03 0.478E-04
-----------------------------------------------------------------------------------------------
-.437E+02 0.226E+02 0.920E+02 0.426E-13 -.142E-12 0.711E-14 0.437E+02 -.227E+02 -.920E+02 0.225E-02 0.270E-02 0.353E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.86464 10.52366 6.35246 0.012461 -0.007458 0.009931
11.24256 8.34431 8.54920 0.005952 0.001852 0.002091
13.99313 10.21514 6.19555 -0.846680 1.093047 0.006239
17.39421 7.12952 4.62552 0.003330 0.017203 -0.012772
15.47385 7.97410 6.92958 0.604610 -0.763953 -0.141601
15.08862 5.13570 4.00229 0.001000 0.009800 -0.005243
10.29349 9.86361 8.01829 -0.042561 -0.004905 0.004135
12.52185 11.36616 6.28958 -0.046771 0.160954 -0.084288
7.13601 9.53611 8.35839 -0.020849 -0.021946 0.005758
5.46542 7.87462 10.20754 -0.004954 0.018968 -0.004687
7.01466 6.56148 7.87084 -0.006508 0.006730 -0.015035
17.25080 7.80069 6.38039 -0.107415 -0.193810 0.136486
16.91569 5.34776 4.35691 0.006699 -0.012611 0.014879
19.24226 10.19853 6.88543 0.030111 -0.045170 0.039909
18.96504 12.37121 8.94615 0.224897 0.086125 0.112878
18.06085 12.89330 6.09952 0.002572 0.014526 0.253477
10.39072 11.06905 9.14727 0.006932 -0.013316 -0.007135
8.70594 9.42384 7.89925 0.025957 -0.007983 -0.002795
12.56981 12.25441 7.71612 0.003004 -0.031384 0.013830
12.53144 12.38383 4.97283 -0.053083 0.052871 -0.038169
18.10980 6.81942 7.40063 0.095381 -0.008024 -0.009011
17.93037 9.30169 6.45561 0.009356 0.079911 -0.021733
17.37414 4.57515 5.77096 0.003262 0.001219 -0.010037
17.80722 4.60787 3.15857 -0.004919 0.016105 0.002300
6.54652 7.96172 8.82988 0.006964 0.003905 0.001162
7.05121 6.80879 6.16659 0.001866 -0.011616 -0.001088
4.04023 8.84130 10.09983 -0.002228 -0.006044 0.006663
18.77735 11.82020 7.29140 -0.082714 -0.000981 -0.172712
18.39055 12.51239 4.45558 0.029379 -0.051953 -0.049235
20.55547 12.76742 9.48843 -0.089954 -0.015805 -0.001511
10.85118 9.71501 5.60194 -0.003768 -0.001131 -0.001180
10.11667 11.26712 6.02247 0.004729 -0.004287 0.001424
11.10433 11.71172 8.95143 0.001993 0.007246 -0.000414
11.14293 7.52435 7.82173 -0.003262 -0.002267 0.001965
10.86232 7.98317 9.51676 0.002127 -0.001292 -0.000340
12.31392 8.56385 8.67361 0.001621 -0.003115 0.003304
14.94740 10.76696 6.18395 -0.023946 -0.019927 0.041003
13.95105 9.60238 5.28091 -0.181425 0.183556 -0.041591
14.02239 9.53158 7.05692 -0.551873 0.802050 -0.079546
13.32754 12.84055 7.87041 0.000014 0.009285 -0.007265
13.38176 12.55998 4.54132 -0.000591 0.012634 0.016012
6.96236 10.44901 9.52860 0.003331 0.003374 -0.002381
6.37027 10.06699 7.19293 0.003199 0.004814 -0.004716
5.07868 6.44069 10.32954 0.003435 -0.001972 0.003189
6.15650 8.36139 11.43606 0.002442 0.004121 0.002551
8.39243 6.12770 8.24448 0.001264 -0.000786 -0.002490
6.02063 5.49312 8.17496 0.000009 0.001221 0.001878
7.84421 7.28884 5.74750 -0.002662 0.001983 0.000800
6.19696 7.02211 5.65650 0.000142 0.002231 0.002942
4.03429 9.79303 10.45655 0.002165 0.000968 -0.000889
3.36002 8.72261 9.35337 0.000586 -0.000336 0.000513
16.81175 7.76487 3.93638 -0.000429 0.001105 -0.014374
18.45403 7.23242 4.33168 0.000677 0.002020 -0.004004
18.06317 5.87664 7.13840 -0.000017 0.011684 0.002606
14.90077 8.63315 6.26160 0.976501 -1.221813 0.177321
15.43684 8.40446 7.94253 0.040237 -0.026807 0.000670
14.96970 6.99661 6.96553 0.060115 -0.104650 0.034359
14.80851 4.07363 3.93245 0.001790 -0.000197 0.002869
14.81170 5.61934 3.05165 -0.003354 -0.006529 0.001371
14.47595 5.59427 4.79321 0.005073 -0.007897 0.007112
17.45384 3.60822 5.73727 0.007512 -0.000807 -0.001422
17.41095 4.52762 2.27776 -0.000176 0.000509 -0.004277
19.90242 9.62229 8.09506 -0.003932 0.007089 -0.009396
20.19422 10.19001 5.73573 -0.007858 0.010389 -0.005730
18.14666 13.61633 9.04813 -0.024850 -0.004961 -0.017155
18.48103 11.31288 9.87654 -0.019531 -0.009835 -0.024750
16.56875 12.87498 6.22198 -0.016480 -0.002766 -0.022843
18.56871 14.26879 6.37983 -0.006993 -0.004125 -0.033271
17.90288 11.73747 4.01285 -0.015954 -0.011514 -0.033407
19.34101 12.57861 4.09844 0.018599 0.004837 -0.020233
21.19651 12.02434 9.75926 -0.020970 0.022782 -0.014216
21.06387 13.55048 9.08248 -0.014585 -0.023142 0.011310
-----------------------------------------------------------------------------------
total drift: 0.027541 -0.057936 0.005540
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -382.6808830020 eV
energy without entropy= -382.7196636478 energy(sigma->0) = -382.69380988
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.678 1.511 0.018 2.207
4 0.672 1.491 0.013 2.176
5 0.677 1.516 0.017 2.210
6 0.672 1.504 0.017 2.192
7 0.667 0.959 0.334 1.960
8 0.673 0.962 0.317 1.952
9 0.674 0.965 0.272 1.912
10 0.678 0.982 0.237 1.898
11 0.679 0.981 0.235 1.895
12 0.667 0.960 0.335 1.962
13 0.672 0.958 0.318 1.948
14 0.674 0.967 0.273 1.914
15 0.678 0.981 0.237 1.896
16 0.679 0.979 0.238 1.896
17 1.245 2.947 0.011 4.202
18 1.233 2.980 0.004 4.217
19 1.243 2.949 0.010 4.201
20 1.245 2.943 0.011 4.199
21 1.245 2.947 0.011 4.202
22 1.235 2.975 0.005 4.215
23 1.242 2.951 0.010 4.203
24 1.245 2.944 0.010 4.199
25 0.976 2.190 0.006 3.171
26 0.963 2.237 0.014 3.214
27 0.962 2.238 0.014 3.213
28 0.974 2.198 0.006 3.178
29 0.964 2.236 0.014 3.214
30 0.963 2.235 0.014 3.211
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.160
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 0.161 0.002 0.000 0.163
38 0.163 0.002 0.000 0.165
39 0.162 0.002 0.000 0.165
40 0.154 0.006 0.000 0.161
41 0.155 0.006 0.000 0.161
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.152 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 0.161
54 0.149 0.006 0.000 0.155
55 0.162 0.003 0.000 0.165
56 0.162 0.002 0.000 0.164
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.152
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.153
68 0.152 0.001 0.000 0.152
69 0.161 0.004 0.000 0.165
70 0.161 0.004 0.000 0.165
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.11 55.79 3.04 91.94
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): 297.798
User time (sec): 293.367
System time (sec): 4.431
Elapsed time (sec): 297.881
Maximum memory used (kb): 2886712.
Average memory used (kb): N/A
Minor page faults: 239244
Major page faults: 0
Voluntary context switches: 3137