iterations/neb0_image05_iter10_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 00:50:01
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 0.357 0.541 0.423- 31 1.10 32 1.10 8 1.86 7 1.88
2 0.369 0.432 0.569- 35 1.10 34 1.10 36 1.10 7 1.87
3 0.461 0.526 0.412- 39 1.10 38 1.10 37 1.10 8 1.86
4 0.585 0.342 0.309- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.522 0.384 0.463- 55 1.09 57 1.10 56 1.10 12 1.86
6 0.508 0.242 0.268- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.338 0.508 0.534- 18 1.65 17 1.65 2 1.87 1 1.88
8 0.412 0.583 0.418- 20 1.66 19 1.68 1 1.86 3 1.86
9 0.232 0.491 0.556- 43 1.49 42 1.49 18 1.64 25 1.75
10 0.177 0.408 0.680- 44 1.49 45 1.49 27 1.73 25 1.75
11 0.228 0.342 0.524- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.581 0.376 0.426- 22 1.65 21 1.65 5 1.86 4 1.88
13 0.569 0.253 0.291- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.647 0.496 0.460- 64 1.49 63 1.49 22 1.65 28 1.73
15 0.638 0.604 0.597- 66 1.49 65 1.50 30 1.72 28 1.76
16 0.608 0.630 0.408- 68 1.49 67 1.50 29 1.72 28 1.75
17 0.341 0.568 0.609- 33 0.98 7 1.65
18 0.285 0.486 0.526- 9 1.64 7 1.65
19 0.414 0.627 0.514- 40 0.97 8 1.68
20 0.412 0.634 0.331- 41 0.97 8 1.66
21 0.609 0.327 0.494- 54 0.98 12 1.65
22 0.603 0.451 0.431- 14 1.65 12 1.65
23 0.585 0.214 0.386- 61 0.97 13 1.68
24 0.599 0.216 0.211- 62 0.97 13 1.67
25 0.213 0.412 0.588- 9 1.75 10 1.75 11 1.76
26 0.230 0.355 0.410- 48 1.02 49 1.02 11 1.72
27 0.129 0.456 0.673- 50 1.02 51 1.02 10 1.73
28 0.631 0.577 0.487- 14 1.73 16 1.75 15 1.76
29 0.619 0.611 0.298- 69 1.02 70 1.02 16 1.72
30 0.691 0.624 0.634- 72 1.01 71 1.01 15 1.72
31 0.356 0.500 0.373- 1 1.10
32 0.332 0.578 0.401- 1 1.10
33 0.365 0.600 0.596- 17 0.98
34 0.366 0.391 0.521- 2 1.10
35 0.357 0.414 0.634- 2 1.10
36 0.405 0.443 0.577- 2 1.10
37 0.493 0.553 0.412- 3 1.10
38 0.459 0.495 0.351- 3 1.10
39 0.462 0.492 0.469- 3 1.10
40 0.439 0.656 0.524- 19 0.97
41 0.441 0.642 0.302- 20 0.97
42 0.227 0.537 0.634- 9 1.49
43 0.207 0.518 0.479- 9 1.49
44 0.164 0.336 0.688- 10 1.49
45 0.200 0.432 0.762- 10 1.49
46 0.274 0.321 0.549- 11 1.49
47 0.195 0.289 0.544- 11 1.49
48 0.256 0.379 0.382- 26 1.02
49 0.201 0.366 0.376- 26 1.02
50 0.129 0.504 0.696- 27 1.02
51 0.107 0.450 0.623- 27 1.02
52 0.566 0.374 0.263- 4 1.10
53 0.621 0.347 0.290- 4 1.10
54 0.608 0.279 0.477- 21 0.98
55 0.503 0.416 0.418- 5 1.09
56 0.520 0.406 0.530- 5 1.10
57 0.505 0.335 0.465- 5 1.10
58 0.499 0.189 0.263- 6 1.10
59 0.499 0.267 0.204- 6 1.10
60 0.488 0.265 0.320- 6 1.10
61 0.587 0.166 0.383- 23 0.97
62 0.586 0.212 0.153- 24 0.97
63 0.669 0.467 0.540- 14 1.49
64 0.679 0.495 0.383- 14 1.49
65 0.610 0.666 0.604- 15 1.50
66 0.622 0.551 0.659- 15 1.49
67 0.558 0.629 0.415- 16 1.50
68 0.624 0.699 0.426- 16 1.49
69 0.602 0.572 0.268- 29 1.02
70 0.650 0.615 0.274- 29 1.02
71 0.712 0.587 0.651- 30 1.01
72 0.708 0.663 0.606- 30 1.01
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)
0.356651380 0.540565570 0.422739500
0.369260760 0.431586790 0.569164080
0.460638330 0.525798460 0.412103620
0.585304100 0.342126660 0.309203870
0.521581960 0.383706800 0.462975760
0.508460780 0.242403400 0.267638410
0.337599750 0.507541300 0.533746920
0.411723090 0.583062040 0.418403100
0.232326090 0.491190440 0.556402480
0.176695200 0.408134820 0.679749580
0.228331640 0.342433480 0.523866110
0.580589470 0.375541550 0.426246050
0.569354930 0.253067680 0.291247210
0.646917020 0.495521950 0.459765390
0.637929740 0.604259050 0.597211220
0.607501550 0.630208050 0.407978110
0.340870370 0.567807550 0.608995480
0.284627260 0.485607390 0.525816600
0.413506560 0.627058720 0.513672560
0.412157760 0.633714220 0.330579890
0.609254000 0.326561540 0.494196600
0.603134550 0.450684850 0.431111370
0.584649330 0.214390550 0.385504700
0.599080860 0.216014790 0.211373540
0.212730580 0.412434730 0.587874900
0.229526760 0.354890840 0.410304860
0.129170460 0.456472470 0.672554000
0.631367830 0.576529840 0.486833870
0.618532730 0.611098840 0.298135560
0.690749680 0.624040180 0.633555610
0.356215780 0.500136480 0.372685600
0.331714850 0.577685650 0.400711350
0.364652560 0.599977860 0.595952530
0.365931160 0.390582000 0.520673830
0.356586980 0.413518400 0.633661430
0.404979060 0.442555540 0.577440370
0.492669560 0.552788420 0.411563300
0.459379490 0.494797280 0.351444420
0.461607750 0.491682950 0.469460730
0.438733980 0.656423020 0.523869050
0.440561940 0.642419470 0.301998290
0.226589390 0.536831610 0.634419260
0.206847080 0.517747770 0.478683410
0.163809800 0.336419000 0.687868370
0.199738700 0.432474150 0.761616250
0.274241930 0.320758830 0.548802670
0.195195770 0.289043980 0.544207270
0.255980760 0.378824810 0.382358550
0.201053040 0.365503420 0.376302330
0.128996170 0.504075430 0.696308420
0.106510220 0.450490850 0.622770270
0.565889560 0.373863880 0.263197820
0.620631640 0.347236310 0.289580420
0.607612970 0.279456600 0.476687970
0.502661790 0.416396380 0.418291030
0.520092320 0.405719290 0.530088910
0.504537570 0.335143550 0.465240140
0.499141790 0.189296680 0.263000220
0.499205670 0.266549640 0.204269640
0.488038920 0.265280680 0.320393000
0.587332890 0.166047150 0.383266750
0.585874830 0.212002020 0.152651650
0.668923890 0.466756960 0.540483610
0.678617340 0.495136560 0.383159100
0.610355630 0.666337780 0.603886750
0.621508890 0.551269630 0.658957890
0.557721340 0.629428400 0.415476050
0.624449740 0.699096690 0.425916450
0.602204820 0.572442310 0.268123170
0.650256900 0.614531530 0.273878710
0.711990630 0.586907280 0.651371590
0.707562320 0.663035520 0.606416760
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)
0.35665138 0.54056557 0.42273950
0.36926076 0.43158679 0.56916408
0.46063833 0.52579846 0.41210362
0.58530410 0.34212666 0.30920387
0.52158196 0.38370680 0.46297576
0.50846078 0.24240340 0.26763841
0.33759975 0.50754130 0.53374692
0.41172309 0.58306204 0.41840310
0.23232609 0.49119044 0.55640248
0.17669520 0.40813482 0.67974958
0.22833164 0.34243348 0.52386611
0.58058947 0.37554155 0.42624605
0.56935493 0.25306768 0.29124721
0.64691702 0.49552195 0.45976539
0.63792974 0.60425905 0.59721122
0.60750155 0.63020805 0.40797811
0.34087037 0.56780755 0.60899548
0.28462726 0.48560739 0.52581660
0.41350656 0.62705872 0.51367256
0.41215776 0.63371422 0.33057989
0.60925400 0.32656154 0.49419660
0.60313455 0.45068485 0.43111137
0.58464933 0.21439055 0.38550470
0.59908086 0.21601479 0.21137354
0.21273058 0.41243473 0.58787490
0.22952676 0.35489084 0.41030486
0.12917046 0.45647247 0.67255400
0.63136783 0.57652984 0.48683387
0.61853273 0.61109884 0.29813556
0.69074968 0.62404018 0.63355561
0.35621578 0.50013648 0.37268560
0.33171485 0.57768565 0.40071135
0.36465256 0.59997786 0.59595253
0.36593116 0.39058200 0.52067383
0.35658698 0.41351840 0.63366143
0.40497906 0.44255554 0.57744037
0.49266956 0.55278842 0.41156330
0.45937949 0.49479728 0.35144442
0.46160775 0.49168295 0.46946073
0.43873398 0.65642302 0.52386905
0.44056194 0.64241947 0.30199829
0.22658939 0.53683161 0.63441926
0.20684708 0.51774777 0.47868341
0.16380980 0.33641900 0.68786837
0.19973870 0.43247415 0.76161625
0.27424193 0.32075883 0.54880267
0.19519577 0.28904398 0.54420727
0.25598076 0.37882481 0.38235855
0.20105304 0.36550342 0.37630233
0.12899617 0.50407543 0.69630842
0.10651022 0.45049085 0.62277027
0.56588956 0.37386388 0.26319782
0.62063164 0.34723631 0.28958042
0.60761297 0.27945660 0.47668797
0.50266179 0.41639638 0.41829103
0.52009232 0.40571929 0.53008891
0.50453757 0.33514355 0.46524014
0.49914179 0.18929668 0.26300022
0.49920567 0.26654964 0.20426964
0.48803892 0.26528068 0.32039300
0.58733289 0.16604715 0.38326675
0.58587483 0.21200202 0.15265165
0.66892389 0.46675696 0.54048361
0.67861734 0.49513656 0.38315910
0.61035563 0.66633778 0.60388675
0.62150889 0.55126963 0.65895789
0.55772134 0.62942840 0.41547605
0.62444974 0.69909669 0.42591645
0.60220482 0.57244231 0.26812317
0.65025690 0.61453153 0.27387871
0.71199063 0.58690728 0.65137159
0.70756232 0.66303552 0.60641676
position of ions in cartesian coordinates (Angst):
10.69954140 10.81131140 6.34109250
11.07782280 8.63173580 8.53746120
13.81914990 10.51596920 6.18155430
17.55912300 6.84253320 4.63805805
15.64745880 7.67413600 6.94463640
15.25382340 4.84806800 4.01457615
10.12799250 10.15082600 8.00620380
12.35169270 11.66124080 6.27604650
6.96978270 9.82380880 8.34603720
5.30085600 8.16269640 10.19624370
6.84994920 6.84866960 7.85799165
17.41768410 7.51083100 6.39369075
17.08064790 5.06135360 4.36870815
19.40751060 9.91043900 6.89648085
19.13789220 12.08518100 8.95816830
18.22504650 12.60416100 6.11967165
10.22611110 11.35615100 9.13493220
8.53881780 9.71214780 7.88724900
12.40519680 12.54117440 7.70508840
12.36473280 12.67428440 4.95869835
18.27762000 6.53123080 7.41294900
18.09403650 9.01369700 6.46667055
17.53947990 4.28781100 5.78257050
17.97242580 4.32029580 3.17060310
6.38191740 8.24869460 8.81812350
6.88580280 7.09781680 6.15457290
3.87511380 9.12944940 10.08831000
18.94103490 11.53059680 7.30250805
18.55598190 12.22197680 4.47203340
20.72249040 12.48080360 9.50333415
10.68647340 10.00272960 5.59028400
9.95144550 11.55371300 6.01067025
10.93957680 11.99955720 8.93928795
10.97793480 7.81164000 7.81010745
10.69760940 8.27036800 9.50492145
12.14937180 8.85111080 8.66160555
14.78008680 11.05576840 6.17344950
13.78138470 9.89594560 5.27166630
13.84823250 9.83365900 7.04191095
13.16201940 13.12846040 7.85803575
13.21685820 12.84838940 4.52997435
6.79768170 10.73663220 9.51628890
6.20541240 10.35495540 7.18025115
4.91429400 6.72838000 10.31802555
5.99216100 8.64948300 11.42424375
8.22725790 6.41517660 8.23204005
5.85587310 5.78087960 8.16310905
7.67942280 7.57649620 5.73537825
6.03159120 7.31006840 5.64453495
3.86988510 10.08150860 10.44462630
3.19530660 9.00981700 9.34155405
16.97668680 7.47727760 3.94796730
18.61894920 6.94472620 4.34370630
18.22838910 5.58913200 7.15031955
15.07985370 8.32792760 6.27436545
15.60276960 8.11438580 7.95133365
15.13612710 6.70287100 6.97860210
14.97425370 3.78593360 3.94500330
14.97617010 5.33099280 3.06404460
14.64116760 5.30561360 4.80589500
17.61998670 3.32094300 5.74900125
17.57624490 4.24004040 2.28977475
20.06771670 9.33513920 8.10725415
20.35852020 9.90273120 5.74738650
18.31066890 13.32675560 9.05830125
18.64526670 11.02539260 9.88436835
16.73164020 12.58856800 6.23214075
18.73349220 13.98193380 6.38874675
18.06614460 11.44884620 4.02184755
19.50770700 12.29063060 4.10818065
21.35971890 11.73814560 9.77057385
21.22686960 13.26071040 9.09625140
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 163657
maximum and minimum number of plane-waves per node : 163657 163657
maximum number of plane-waves: 163657
maximum index in each direction:
IXMAX= 48 IYMAX= 32 IZMAX= 24
IXMIN= -48 IYMIN= -32 IZMIN= -24
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 196 to avoid them
WARNING: aliasing errors must be expected set NGY to 140 to avoid them
WARNING: aliasing errors must be expected set NGZ to 98 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 1508456. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7978. kBytes
fftplans : 324100. kBytes
grid : 807441. kBytes
one-center: 221. kBytes
wavefun : 338716. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 97 NGY = 65 NGZ = 49
(NGX =300 NGY =196 NGZ =160)
gives a total of 308945 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 184.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2383
Maximum index for augmentation-charges 4246 (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 : 306
total energy-change (2. order) : 0.1619926E+04 (-0.4228557E+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 = 15068.89833354
-Hartree energ DENC = -20585.98723754
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.87936359
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.00945465
eigenvalues EBANDS = -932.72360949
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1619.92625694 eV
energy without entropy = 1619.91680229 energy(sigma->0) = 1619.92310539
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.1319677E+04 (-0.1241689E+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 = 15068.89833354
-Hartree energ DENC = -20585.98723754
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.87936359
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04006409
eigenvalues EBANDS = -2252.43164561
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 300.24883026 eV
energy without entropy = 300.20876616 energy(sigma->0) = 300.23547556
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 364
total energy-change (2. order) :-0.6586438E+03 (-0.6551157E+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 = 15068.89833354
-Hartree energ DENC = -20585.98723754
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.87936359
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01612437
eigenvalues EBANDS = -2911.05147854
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -358.39494239 eV
energy without entropy = -358.41106676 energy(sigma->0) = -358.40031718
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.7499283E+02 (-0.7471607E+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 = 15068.89833354
-Hartree energ DENC = -20585.98723754
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.87936359
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03049182
eigenvalues EBANDS = -2986.05867646
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.38777285 eV
energy without entropy = -433.41826468 energy(sigma->0) = -433.39793680
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.1664718E+01 (-0.1662011E+01)
number of electron 183.9999949 magnetization
augmentation part 8.2923539 magnetization
Broyden mixing:
rms(total) = 0.42664E+01 rms(broyden)= 0.42639E+01
rms(prec ) = 0.44264E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15068.89833354
-Hartree energ DENC = -20585.98723754
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.87936359
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03069736
eigenvalues EBANDS = -2987.72360016
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.05249102 eV
energy without entropy = -435.08318838 energy(sigma->0) = -435.06272347
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.4604411E+02 (-0.1497054E+02)
number of electron 183.9999953 magnetization
augmentation part 6.3995555 magnetization
Broyden mixing:
rms(total) = 0.20848E+01 rms(broyden)= 0.20840E+01
rms(prec ) = 0.21227E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1514
1.1514
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15068.89833354
-Hartree energ DENC = -21012.32849016
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.20457593
PAW double counting = 10133.32887991 -9987.84694230
entropy T*S EENTRO = 0.04410396
eigenvalues EBANDS = -2535.55054726
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.00838079 eV
energy without entropy = -389.05248476 energy(sigma->0) = -389.02308211
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.3491764E+01 (-0.1283843E+01)
number of electron 183.9999953 magnetization
augmentation part 6.1026159 magnetization
Broyden mixing:
rms(total) = 0.10414E+01 rms(broyden)= 0.10412E+01
rms(prec ) = 0.10665E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2889
1.2889 1.2889
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15068.89833354
-Hartree energ DENC = -21153.24168432
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.44561511
PAW double counting = 15057.44188638 -14912.68512034
entropy T*S EENTRO = 0.04488714
eigenvalues EBANDS = -2398.66223996
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.51661685 eV
energy without entropy = -385.56150399 energy(sigma->0) = -385.53157923
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1428965E+01 (-0.2539548E+00)
number of electron 183.9999953 magnetization
augmentation part 6.1994503 magnetization
Broyden mixing:
rms(total) = 0.42952E+00 rms(broyden)= 0.42946E+00
rms(prec ) = 0.44788E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4748
2.2750 1.0746 1.0746
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15068.89833354
-Hartree energ DENC = -21223.06031258
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.39526021
PAW double counting = 17280.56854553 -17136.02160322
entropy T*S EENTRO = 0.01429844
eigenvalues EBANDS = -2331.12387912
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.08765161 eV
energy without entropy = -384.10195005 energy(sigma->0) = -384.09241776
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.5696050E+00 (-0.6197322E-01)
number of electron 183.9999953 magnetization
augmentation part 6.1702921 magnetization
Broyden mixing:
rms(total) = 0.98815E-01 rms(broyden)= 0.98739E-01
rms(prec ) = 0.11811E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4066
2.2676 1.0389 1.0389 1.2808
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15068.89833354
-Hartree energ DENC = -21303.76977550
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.60302055
PAW double counting = 18973.20117848 -18828.95787303
entropy T*S EENTRO = 0.02753624
eigenvalues EBANDS = -2253.76217248
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51804661 eV
energy without entropy = -383.54558285 energy(sigma->0) = -383.52722536
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.6248272E-01 (-0.1693908E-01)
number of electron 183.9999953 magnetization
augmentation part 6.1578537 magnetization
Broyden mixing:
rms(total) = 0.72493E-01 rms(broyden)= 0.72442E-01
rms(prec ) = 0.87165E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3054
2.2543 1.3576 1.0309 1.0309 0.8533
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15068.89833354
-Hartree energ DENC = -21325.85519389
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.19074220
PAW double counting = 19030.76157581 -18886.46658407
entropy T*S EENTRO = 0.04070276
eigenvalues EBANDS = -2232.26684584
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45556389 eV
energy without entropy = -383.49626665 energy(sigma->0) = -383.46913147
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1662244E-01 (-0.3530747E-02)
number of electron 183.9999952 magnetization
augmentation part 6.1565508 magnetization
Broyden mixing:
rms(total) = 0.53993E-01 rms(broyden)= 0.53953E-01
rms(prec ) = 0.68974E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3310
2.0752 2.0752 1.1067 1.1067 0.8110 0.8110
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15068.89833354
-Hartree energ DENC = -21336.11227448
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.38584549
PAW double counting = 19030.66310415 -18886.32351069
entropy T*S EENTRO = 0.04154255
eigenvalues EBANDS = -2222.23368760
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43894144 eV
energy without entropy = -383.48048400 energy(sigma->0) = -383.45278896
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.1112586E-01 (-0.1084862E-01)
number of electron 183.9999953 magnetization
augmentation part 6.1569750 magnetization
Broyden mixing:
rms(total) = 0.67005E-01 rms(broyden)= 0.66779E-01
rms(prec ) = 0.78390E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2436
2.0872 2.0872 1.1615 1.1615 0.9299 0.9299 0.3478
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15068.89833354
-Hartree energ DENC = -21353.52312799
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.69146341
PAW double counting = 19012.08880787 -18867.68817381
entropy T*S EENTRO = 0.03966165
eigenvalues EBANDS = -2205.17648585
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42781559 eV
energy without entropy = -383.46747724 energy(sigma->0) = -383.44103614
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.9730356E-02 (-0.2195284E-02)
number of electron 183.9999953 magnetization
augmentation part 6.1561169 magnetization
Broyden mixing:
rms(total) = 0.32343E-01 rms(broyden)= 0.32186E-01
rms(prec ) = 0.43011E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2202
2.3201 2.3201 1.1614 1.1614 0.9366 0.9366 0.5503 0.3745
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15068.89833354
-Hartree energ DENC = -21360.02361341
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.81959884
PAW double counting = 19017.24790729 -18872.83830648
entropy T*S EENTRO = 0.04108093
eigenvalues EBANDS = -2198.80479154
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41808523 eV
energy without entropy = -383.45916616 energy(sigma->0) = -383.43177887
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1129647E-02 (-0.2263489E-02)
number of electron 183.9999953 magnetization
augmentation part 6.1538816 magnetization
Broyden mixing:
rms(total) = 0.35046E-01 rms(broyden)= 0.34901E-01
rms(prec ) = 0.43787E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2507
2.8610 2.6252 1.0543 1.0543 1.0662 1.0662 0.7922 0.4490 0.2877
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15068.89833354
-Hartree energ DENC = -21369.72335232
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.98424935
PAW double counting = 19010.14461674 -18865.71614283
entropy T*S EENTRO = 0.03954989
eigenvalues EBANDS = -2189.28817484
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41921488 eV
energy without entropy = -383.45876477 energy(sigma->0) = -383.43239817
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.4726618E-03 (-0.1054692E-02)
number of electron 183.9999953 magnetization
augmentation part 6.1521582 magnetization
Broyden mixing:
rms(total) = 0.16836E-01 rms(broyden)= 0.16759E-01
rms(prec ) = 0.23345E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2486
3.0471 2.5346 1.1297 1.1297 1.1300 1.1300 0.9888 0.6906 0.4124 0.2935
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15068.89833354
-Hartree energ DENC = -21380.27124983
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13742559
PAW double counting = 18989.48676864 -18845.03585350
entropy T*S EENTRO = 0.03973976
eigenvalues EBANDS = -2178.91655732
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41968754 eV
energy without entropy = -383.45942729 energy(sigma->0) = -383.43293412
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.8603639E-02 (-0.3234668E-03)
number of electron 183.9999953 magnetization
augmentation part 6.1516399 magnetization
Broyden mixing:
rms(total) = 0.12058E-01 rms(broyden)= 0.12054E-01
rms(prec ) = 0.17792E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3232
3.5967 2.4968 1.4262 1.4262 1.0697 1.0697 1.0085 1.0085 0.7383 0.4235
0.2911
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15068.89833354
-Hartree energ DENC = -21385.55103454
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18419486
PAW double counting = 18982.50880156 -18838.05529764
entropy T*S EENTRO = 0.03947171
eigenvalues EBANDS = -2173.69446626
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42829118 eV
energy without entropy = -383.46776289 energy(sigma->0) = -383.44144841
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 268
total energy-change (2. order) :-0.1493645E-01 (-0.4598127E-03)
number of electron 183.9999953 magnetization
augmentation part 6.1512676 magnetization
Broyden mixing:
rms(total) = 0.11185E-01 rms(broyden)= 0.11128E-01
rms(prec ) = 0.13925E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3935
4.3983 2.4692 2.1685 1.0380 1.0380 1.1448 1.1448 0.9661 0.9661 0.6678
0.4302 0.2905
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15068.89833354
-Hartree energ DENC = -21395.25061023
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26081115
PAW double counting = 18964.59590225 -18820.13687760
entropy T*S EENTRO = 0.04030434
eigenvalues EBANDS = -2164.09279667
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44322763 eV
energy without entropy = -383.48353197 energy(sigma->0) = -383.45666241
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.7533702E-02 (-0.2467902E-03)
number of electron 183.9999953 magnetization
augmentation part 6.1508596 magnetization
Broyden mixing:
rms(total) = 0.60142E-02 rms(broyden)= 0.60073E-02
rms(prec ) = 0.77535E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4217
4.9395 2.4245 2.4245 1.1984 1.1984 1.1014 1.1014 1.0023 0.8597 0.8597
0.6533 0.4292 0.2905
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15068.89833354
-Hartree energ DENC = -21399.81522774
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29174196
PAW double counting = 18959.66731629 -18815.20759783
entropy T*S EENTRO = 0.03987757
eigenvalues EBANDS = -2159.56691071
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45076133 eV
energy without entropy = -383.49063890 energy(sigma->0) = -383.46405385
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.7305867E-02 (-0.5418974E-04)
number of electron 183.9999953 magnetization
augmentation part 6.1508494 magnetization
Broyden mixing:
rms(total) = 0.53431E-02 rms(broyden)= 0.53419E-02
rms(prec ) = 0.65006E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5275
5.7717 2.7162 2.5009 1.5084 1.5084 1.1657 1.0943 1.0943 0.8968 0.8968
0.8493 0.6622 0.4301 0.2905
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15068.89833354
-Hartree energ DENC = -21402.01003568
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29441759
PAW double counting = 18960.88375621 -18816.42348473
entropy T*S EENTRO = 0.03995897
eigenvalues EBANDS = -2157.38271870
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45806720 eV
energy without entropy = -383.49802617 energy(sigma->0) = -383.47138686
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.8553002E-02 (-0.6761740E-04)
number of electron 183.9999953 magnetization
augmentation part 6.1506404 magnetization
Broyden mixing:
rms(total) = 0.22367E-02 rms(broyden)= 0.22185E-02
rms(prec ) = 0.29251E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5819
6.7440 3.0368 2.3405 1.7765 1.3052 1.3052 1.1141 1.1141 0.8915 0.8915
0.9177 0.9177 0.6525 0.4301 0.2905
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15068.89833354
-Hartree energ DENC = -21403.85900551
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29081532
PAW double counting = 18967.18018100 -18822.71931197
entropy T*S EENTRO = 0.03975812
eigenvalues EBANDS = -2155.53909630
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46662020 eV
energy without entropy = -383.50637832 energy(sigma->0) = -383.47987291
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.3223462E-02 (-0.1363466E-04)
number of electron 183.9999953 magnetization
augmentation part 6.1508127 magnetization
Broyden mixing:
rms(total) = 0.18583E-02 rms(broyden)= 0.18558E-02
rms(prec ) = 0.23105E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6092
7.1210 3.2480 2.3427 1.9107 1.3945 1.3945 1.1699 1.1699 0.9327 0.9327
0.9737 0.9737 0.8003 0.6619 0.4301 0.2905
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15068.89833354
-Hartree energ DENC = -21404.36257704
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28408499
PAW double counting = 18966.89153313 -18822.42940171
entropy T*S EENTRO = 0.03968924
eigenvalues EBANDS = -2155.03321140
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46984366 eV
energy without entropy = -383.50953290 energy(sigma->0) = -383.48307341
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.2830909E-02 (-0.1246077E-04)
number of electron 183.9999953 magnetization
augmentation part 6.1507503 magnetization
Broyden mixing:
rms(total) = 0.11891E-02 rms(broyden)= 0.11889E-02
rms(prec ) = 0.14934E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6822
7.5561 3.8708 2.3826 2.3826 1.4715 1.4715 0.9161 0.9161 1.1466 1.1466
1.0465 1.0465 1.0435 0.8250 0.6554 0.4301 0.2905
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15068.89833354
-Hartree energ DENC = -21404.54373640
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27933203
PAW double counting = 18968.27014952 -18823.80803217
entropy T*S EENTRO = 0.03967525
eigenvalues EBANDS = -2154.85010193
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47267457 eV
energy without entropy = -383.51234983 energy(sigma->0) = -383.48589966
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1870268E-02 (-0.1030039E-04)
number of electron 183.9999953 magnetization
augmentation part 6.1506436 magnetization
Broyden mixing:
rms(total) = 0.60622E-03 rms(broyden)= 0.60499E-03
rms(prec ) = 0.77548E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7276
8.0129 4.4326 2.4807 2.4807 1.3381 1.3381 1.4148 1.4148 0.9313 0.9313
1.0351 1.0351 1.0879 0.8928 0.8928 0.6565 0.4301 0.2905
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15068.89833354
-Hartree energ DENC = -21404.65112485
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27568529
PAW double counting = 18969.14819457 -18824.68601901
entropy T*S EENTRO = 0.03968168
eigenvalues EBANDS = -2154.74100165
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47454484 eV
energy without entropy = -383.51422652 energy(sigma->0) = -383.48777207
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 260
total energy-change (2. order) :-0.6481476E-03 (-0.2808670E-05)
number of electron 183.9999953 magnetization
augmentation part 6.1506082 magnetization
Broyden mixing:
rms(total) = 0.46763E-03 rms(broyden)= 0.46614E-03
rms(prec ) = 0.55789E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7749
8.3920 4.7988 2.6353 2.6353 1.3661 1.3661 1.4850 1.3927 1.3927 1.1136
1.1136 0.9181 0.9181 0.9971 0.9971 0.8238 0.6572 0.4301 0.2905
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15068.89833354
-Hartree energ DENC = -21404.68494085
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27472932
PAW double counting = 18969.12120848 -18824.65907716
entropy T*S EENTRO = 0.03970849
eigenvalues EBANDS = -2154.70686041
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47519299 eV
energy without entropy = -383.51490148 energy(sigma->0) = -383.48842915
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3233156E-03 (-0.1041404E-05)
number of electron 183.9999953 magnetization
augmentation part 6.1506246 magnetization
Broyden mixing:
rms(total) = 0.33914E-03 rms(broyden)= 0.33894E-03
rms(prec ) = 0.39657E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7910
8.5440 5.1898 2.8132 2.5733 1.7808 1.7808 1.3819 1.3819 1.2749 0.9246
0.9246 1.0580 1.0580 1.0178 1.0178 0.8604 0.8604 0.6565 0.4301 0.2905
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15068.89833354
-Hartree energ DENC = -21404.68213539
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27406308
PAW double counting = 18968.47821411 -18824.01596609
entropy T*S EENTRO = 0.03970647
eigenvalues EBANDS = -2154.70943761
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47551630 eV
energy without entropy = -383.51522277 energy(sigma->0) = -383.48875179
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.1318342E-03 (-0.6082123E-06)
number of electron 183.9999953 magnetization
augmentation part 6.1506341 magnetization
Broyden mixing:
rms(total) = 0.19490E-03 rms(broyden)= 0.19434E-03
rms(prec ) = 0.23743E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7869
8.6309 5.3349 3.0435 2.5747 1.6781 1.6781 1.3224 1.3224 1.2956 1.2956
1.2601 1.0929 1.0929 0.9206 0.9206 0.9311 0.9311 0.8209 0.6569 0.4301
0.2905
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15068.89833354
-Hartree energ DENC = -21404.68063868
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27396240
PAW double counting = 18968.25926951 -18823.79708271
entropy T*S EENTRO = 0.03969540
eigenvalues EBANDS = -2154.71089320
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47564814 eV
energy without entropy = -383.51534354 energy(sigma->0) = -383.48887994
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.6804078E-04 (-0.2288760E-06)
number of electron 183.9999953 magnetization
augmentation part 6.1506255 magnetization
Broyden mixing:
rms(total) = 0.11561E-03 rms(broyden)= 0.11548E-03
rms(prec ) = 0.14847E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8231
8.7398 5.7143 3.1588 2.4077 2.1111 2.1111 1.4504 1.4504 1.3820 1.3820
0.2905 0.4301 0.9237 0.9237 1.0863 1.0863 1.0536 1.0536 0.6568 0.9368
0.9368 0.8230
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15068.89833354
-Hartree energ DENC = -21404.68996559
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27424055
PAW double counting = 18968.05199055 -18823.58986676
entropy T*S EENTRO = 0.03969946
eigenvalues EBANDS = -2154.70185352
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47571618 eV
energy without entropy = -383.51541564 energy(sigma->0) = -383.48894933
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.4920180E-04 (-0.2511941E-06)
number of electron 183.9999953 magnetization
augmentation part 6.1506073 magnetization
Broyden mixing:
rms(total) = 0.15438E-03 rms(broyden)= 0.15430E-03
rms(prec ) = 0.16843E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8104
8.7533 5.8888 3.4792 2.4971 2.4971 1.6095 1.6095 1.1891 1.1891 1.3653
1.3653 0.2905 0.4301 0.9221 0.9221 1.1829 1.0542 1.0542 0.9930 0.9930
0.6568 0.8482 0.8482
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15068.89833354
-Hartree energ DENC = -21404.69493689
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27443253
PAW double counting = 18968.09571958 -18823.63367641
entropy T*S EENTRO = 0.03969496
eigenvalues EBANDS = -2154.69703829
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47576538 eV
energy without entropy = -383.51546034 energy(sigma->0) = -383.48899703
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1500525E-04 (-0.8567494E-07)
number of electron 183.9999953 magnetization
augmentation part 6.1506139 magnetization
Broyden mixing:
rms(total) = 0.10528E-03 rms(broyden)= 0.10525E-03
rms(prec ) = 0.11660E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8144
8.8039 5.9799 3.6124 2.5430 2.5430 1.4680 1.4680 1.6267 1.6267 1.3585
1.3585 0.2905 0.4301 0.9241 0.9241 1.0428 1.0428 1.0837 1.0837 1.1009
0.6568 0.8850 0.8850 0.8081
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15068.89833354
-Hartree energ DENC = -21404.69021682
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27427350
PAW double counting = 18968.01887040 -18823.55680433
entropy T*S EENTRO = 0.03969460
eigenvalues EBANDS = -2154.70163687
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47578039 eV
energy without entropy = -383.51547499 energy(sigma->0) = -383.48901192
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.1070881E-04 (-0.9992257E-07)
number of electron 183.9999953 magnetization
augmentation part 6.1506287 magnetization
Broyden mixing:
rms(total) = 0.14510E-03 rms(broyden)= 0.14501E-03
rms(prec ) = 0.15249E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8385
8.9651 6.3145 4.3364 2.6584 2.6584 1.4899 1.4899 1.6091 1.6091 1.0649
1.0649 1.4511 0.2905 0.4301 0.9232 0.9232 1.1224 1.1224 1.0842 1.0842
0.6568 0.9482 0.9482 0.8905 0.8263
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15068.89833354
-Hartree energ DENC = -21404.68655580
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27416379
PAW double counting = 18968.07020181 -18823.60811382
entropy T*S EENTRO = 0.03969298
eigenvalues EBANDS = -2154.70521920
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47579110 eV
energy without entropy = -383.51548407 energy(sigma->0) = -383.48902209
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.7528855E-05 (-0.3279857E-07)
number of electron 183.9999953 magnetization
augmentation part 6.1506287 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15068.89833354
-Hartree energ DENC = -21404.68940774
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27426451
PAW double counting = 18968.08543723 -18823.62334965
entropy T*S EENTRO = 0.03969065
eigenvalues EBANDS = -2154.70247276
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47579862 eV
energy without entropy = -383.51548927 energy(sigma->0) = -383.48902884
--------------------------------------------------------------------------------------------------------
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 -57.6069 2 -57.5336 3 -57.8935 4 -57.7062 5 -57.5839
6 -58.0381 7 -93.1801 8 -93.4516 9 -93.2854 10 -93.0082
11 -92.9605 12 -93.2319 13 -93.6026 14 -93.3006 15 -93.0341
16 -93.1803 17 -79.4796 18 -79.9150 19 -80.4058 20 -80.1557
21 -79.5508 22 -79.9324 23 -80.5117 24 -80.2900 25 -72.1707
26 -72.3552 27 -72.4992 28 -72.1640 29 -72.6527 30 -72.3836
31 -41.7147 32 -41.6369 33 -43.5307 34 -41.3448 35 -41.2913
36 -41.3731 37 -41.7126 38 -41.7669 39 -41.6981 40 -44.7547
41 -44.5822 42 -40.0470 43 -39.9493 44 -40.0111 45 -40.0096
46 -39.9207 47 -39.9949 48 -43.0685 49 -43.0852 50 -43.1924
51 -43.2091 52 -41.8358 53 -41.7370 54 -43.6341 55 -41.4945
56 -41.4237 57 -41.4877 58 -41.8215 59 -41.8752 60 -41.8086
61 -44.8219 62 -44.7245 63 -40.0619 64 -40.0321 65 -40.0917
66 -40.0586 67 -40.1421 68 -40.1561 69 -43.3249 70 -43.2920
71 -43.1446 72 -43.1619
E-fermi : -5.3452 XC(G=0): -1.0364 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0710 2.00000
2 -24.9228 2.00000
3 -24.5068 2.00000
4 -24.4177 2.00000
5 -24.2632 2.00000
6 -24.2077 2.00000
7 -23.7353 2.00000
8 -23.6844 2.00000
9 -20.8212 2.00000
10 -20.6814 2.00000
11 -20.5664 2.00000
12 -20.4984 2.00000
13 -19.8167 2.00000
14 -19.7277 2.00000
15 -17.3464 2.00000
16 -17.2505 2.00000
17 -16.8765 2.00000
18 -16.7373 2.00000
19 -16.4494 2.00000
20 -16.3439 2.00000
21 -13.7512 2.00000
22 -13.7359 2.00000
23 -13.4669 2.00000
24 -13.3358 2.00000
25 -13.0229 2.00000
26 -12.9723 2.00000
27 -12.5422 2.00000
28 -12.4211 2.00000
29 -12.4141 2.00000
30 -12.3351 2.00000
31 -11.8284 2.00000
32 -11.7603 2.00000
33 -11.7017 2.00000
34 -11.6105 2.00000
35 -11.5570 2.00000
36 -11.4807 2.00000
37 -10.7326 2.00000
38 -10.6369 2.00000
39 -10.3270 2.00000
40 -10.2793 2.00000
41 -10.0676 2.00000
42 -9.9966 2.00000
43 -9.8907 2.00000
44 -9.8199 2.00000
45 -9.8128 2.00000
46 -9.7921 2.00000
47 -9.7254 2.00000
48 -9.6528 2.00000
49 -9.5364 2.00000
50 -9.5019 2.00000
51 -9.3922 2.00000
52 -9.3470 2.00000
53 -9.2533 2.00000
54 -9.1836 2.00000
55 -9.1627 2.00000
56 -9.1122 2.00000
57 -8.8485 2.00000
58 -8.8130 2.00000
59 -8.7622 2.00000
60 -8.6955 2.00000
61 -8.6390 2.00000
62 -8.4864 2.00000
63 -8.3243 2.00000
64 -8.2614 2.00000
65 -8.2327 2.00000
66 -8.1483 2.00000
67 -8.0373 2.00000
68 -8.0093 2.00000
69 -7.8566 2.00000
70 -7.7934 2.00000
71 -7.7438 2.00000
72 -7.5643 2.00000
73 -7.4838 2.00000
74 -7.3999 2.00000
75 -7.3228 2.00000
76 -7.2577 2.00000
77 -7.2127 2.00000
78 -7.1420 2.00000
79 -7.0801 2.00000
80 -7.0194 2.00000
81 -6.8854 2.00000
82 -6.8455 2.00000
83 -6.7327 2.00000
84 -6.6431 2.00000
85 -6.2747 2.00000
86 -6.2593 2.00000
87 -6.0453 2.00001
88 -6.0318 2.00001
89 -5.8285 2.00333
90 -5.5721 2.06809
91 -5.5311 2.03243
92 -5.4787 1.89613
93 -0.9455 -0.00000
94 -0.7149 -0.00000
95 -0.5643 -0.00000
96 -0.4692 -0.00000
97 -0.2931 -0.00000
98 -0.2740 -0.00000
99 -0.1131 -0.00000
100 -0.0365 -0.00000
101 0.0370 0.00000
102 0.1874 0.00000
103 0.2128 0.00000
104 0.2394 0.00000
105 0.2904 0.00000
106 0.3489 0.00000
107 0.4097 0.00000
108 0.4258 0.00000
109 0.4783 0.00000
110 0.4946 0.00000
111 0.5309 0.00000
112 0.5759 0.00000
113 0.6137 0.00000
114 0.6652 0.00000
115 0.7101 0.00000
116 0.7153 0.00000
117 0.7453 0.00000
118 0.7741 0.00000
119 0.8212 0.00000
120 0.8409 0.00000
121 0.8551 0.00000
122 0.8843 0.00000
123 0.9144 0.00000
124 0.9263 0.00000
125 0.9932 0.00000
126 1.0173 0.00000
127 1.0585 0.00000
128 1.0699 0.00000
129 1.0907 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
10.181 13.539 0.000 -0.003 -0.001 -0.001 0.010 0.004
13.539 18.002 0.000 -0.004 -0.002 -0.001 0.014 0.006
0.000 0.000 -4.317 -0.002 0.003 8.448 0.004 -0.005
-0.003 -0.004 -0.002 -4.313 -0.001 0.004 8.440 0.002
-0.001 -0.002 0.003 -0.001 -4.313 -0.005 0.002 8.441
-0.001 -0.001 8.448 0.004 -0.005 -18.665 -0.008 0.010
0.010 0.014 0.004 8.440 0.002 -0.008 -18.651 -0.004
0.004 0.006 -0.005 0.002 8.441 0.010 -0.004 -18.652
total augmentation occupancy for first ion, spin component: 1
7.269 -3.082 0.019 -0.194 -0.116 0.002 -0.030 -0.018
-3.082 1.333 -0.014 0.156 0.085 -0.001 0.017 0.010
0.019 -0.014 1.593 -0.006 0.003 0.137 0.005 -0.006
-0.194 0.156 -0.006 1.600 -0.007 0.005 0.129 0.002
-0.116 0.085 0.003 -0.007 1.594 -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 0.129 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 3079.24194 5608.43938 6381.20475 1065.37191 1074.34275 -931.57145
Hartree 5149.95974 7634.18699 8620.53134 841.37715 911.11122 -888.45863
E(xc) -724.18191 -723.67993 -724.22634 0.67408 0.40527 0.01257
Local -10210.03870-15204.85892-17006.42178 -1864.42235 -1972.44789 1832.62709
n-local -63.42666 -63.74211 -66.40112 0.30414 0.50014 1.09869
augment 10.06752 9.31591 11.91709 -2.14256 -0.58688 -0.50457
Kinetic 2734.80155 2717.47773 2759.41461 -41.83785 -13.45071 -12.96599
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.8137758 -10.0982084 -11.2187058 -0.6754822 -0.1260972 0.2377184
in kB -1.9250652 -1.7976801 -1.9971507 -0.1202491 -0.0224478 0.0423186
external PRESSURE = -1.9066320 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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0.159E+02 0.303E+02 0.111E+03 -.190E+02 -.311E+02 -.119E+03 0.318E+01 0.810E+00 0.763E+01 -.109E-03 0.433E-05 -.169E-03
-.571E+02 0.214E+02 -.399E+02 0.585E+02 -.227E+02 0.423E+02 -.136E+01 0.125E+01 -.248E+01 -.290E-04 0.109E-04 -.201E-04
-.698E+02 0.194E+01 0.335E+02 0.717E+02 -.196E+01 -.359E+02 -.197E+01 0.201E-01 0.237E+01 -.328E-04 0.215E-04 0.224E-04
0.112E+02 -.516E+02 -.265E+02 -.129E+02 0.541E+02 0.267E+02 0.168E+01 -.254E+01 -.273E+00 -.107E-04 -.264E-04 -.350E-04
0.117E+01 0.139E+02 -.521E+02 -.220E+01 -.161E+02 0.540E+02 0.103E+01 0.218E+01 -.194E+01 -.141E-04 0.491E-05 -.379E-04
0.250E+02 -.349E+02 0.145E+01 -.280E+02 0.349E+02 -.121E+01 0.298E+01 0.936E-02 -.233E+00 0.198E-04 -.375E-05 0.159E-05
-.230E+02 -.647E+02 0.717E+00 0.240E+02 0.675E+02 -.185E+00 -.102E+01 -.286E+01 -.538E+00 -.220E-04 -.447E-04 -.604E-06
0.187E+02 0.327E+02 0.660E+02 -.221E+02 -.379E+02 -.691E+02 0.348E+01 0.534E+01 0.321E+01 -.119E-04 0.121E-04 0.125E-04
-.892E+02 -.247E+02 0.532E+02 0.957E+02 0.253E+02 -.557E+02 -.660E+01 -.563E+00 0.259E+01 -.315E-04 -.447E-05 0.219E-04
-.786E+02 0.419E+02 -.381E+02 0.832E+02 -.473E+02 0.401E+02 -.453E+01 0.529E+01 -.202E+01 -.497E-04 0.159E-05 -.420E-04
-.674E+02 -.732E+02 0.138E+02 0.711E+02 0.789E+02 -.167E+02 -.359E+01 -.564E+01 0.282E+01 -.506E-04 -.405E-04 -.237E-04
-----------------------------------------------------------------------------------------------
-.423E+02 0.222E+02 0.927E+02 0.270E-12 -.426E-12 0.320E-12 0.424E+02 -.221E+02 -.927E+02 0.876E-03 0.713E-03 0.145E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.69954 10.81131 6.34109 -0.010532 0.009081 -0.007950
11.07782 8.63174 8.53746 0.000085 0.000280 -0.002488
13.81915 10.51597 6.18155 0.067590 -0.030324 -0.014328
17.55912 6.84253 4.63806 0.008700 0.003841 -0.008856
15.64746 7.67414 6.94464 -0.001597 -0.030363 0.015304
15.25382 4.84807 4.01458 0.003832 0.001724 0.002469
10.12799 10.15083 8.00620 -0.043215 -0.013181 0.003125
12.35169 11.66124 6.27605 -0.034989 0.013162 -0.000794
6.96978 9.82381 8.34604 -0.034892 -0.012610 0.013119
5.30086 8.16270 10.19624 -0.003549 0.002298 -0.012841
6.84995 6.84867 7.85799 -0.007565 0.013192 0.008165
17.41768 7.51083 6.39369 0.071776 -0.051256 -0.003420
17.08065 5.06135 4.36871 0.007839 -0.020309 -0.000671
19.40751 9.91044 6.89648 -0.021313 -0.045392 0.025063
19.13789 12.08518 8.95817 0.019281 0.013408 0.059534
18.22505 12.60416 6.11967 -0.035979 0.015991 0.006947
10.22611 11.35615 9.13493 0.010288 0.013947 0.002277
8.53882 9.71215 7.88725 0.083797 0.012530 -0.011489
12.40520 12.54117 7.70509 -0.022513 0.032123 0.025327
12.36473 12.67428 4.95870 -0.035164 0.062810 -0.037926
18.27762 6.53123 7.41295 0.047281 -0.002347 0.007372
18.09404 9.01370 6.46667 0.023999 0.031724 0.005333
17.53948 4.28781 5.78257 0.000125 0.009961 -0.003734
17.97243 4.32030 3.17060 -0.001056 0.008047 0.010064
6.38192 8.24869 8.81812 -0.002561 0.005950 0.001387
6.88580 7.09782 6.15457 0.004863 0.001029 0.001297
3.87511 9.12945 10.08831 0.009939 0.002210 0.008178
18.94103 11.53060 7.30251 -0.000916 0.002109 -0.024356
18.55598 12.22198 4.47203 0.099976 -0.101836 -0.115337
20.72249 12.48080 9.50333 -0.188894 -0.019888 0.025254
10.68647 10.00273 5.59028 0.006785 0.005238 0.001717
9.95145 11.55371 6.01067 -0.025564 -0.001516 -0.001625
10.93958 11.99956 8.93929 -0.010889 -0.011130 0.001734
10.97793 7.81164 7.81011 -0.000287 -0.002132 0.001358
10.69761 8.27037 9.50492 0.000355 -0.001277 0.002059
12.14937 8.85111 8.66161 -0.005588 -0.000755 -0.001601
14.78009 11.05577 6.17345 -0.023992 0.045794 -0.004407
13.78138 9.89595 5.27167 -0.040118 0.039375 -0.007950
13.84823 9.83366 7.04191 -0.065028 0.046876 0.027404
13.16202 13.12846 7.85804 0.003069 0.009182 0.002163
13.21686 12.84839 4.52997 -0.002331 0.005672 0.002886
6.79768 10.73663 9.51629 -0.004220 0.002750 0.000778
6.20541 10.35496 7.18025 -0.007435 0.003198 -0.005562
4.91429 6.72838 10.31803 0.001652 0.002225 0.005111
5.99216 8.64948 11.42424 0.004297 0.004781 0.005378
8.22726 6.41518 8.23204 0.006504 -0.004000 -0.002982
5.85587 5.78088 8.16311 -0.001302 -0.003979 -0.000697
7.67942 7.57650 5.73538 -0.001718 0.001866 -0.003586
6.03159 7.31007 5.64453 -0.006788 0.005483 -0.005122
3.86989 10.08151 10.44463 -0.000202 -0.003339 -0.005749
3.19531 9.00982 9.34155 0.001454 0.001917 0.002978
16.97669 7.47728 3.94797 0.002691 0.000804 0.005636
18.61895 6.94473 4.34371 -0.001966 -0.000223 -0.001171
18.22839 5.58913 7.15032 0.007829 -0.021739 0.000021
15.07985 8.32793 6.27437 0.005507 -0.010380 -0.073944
15.60277 8.11439 7.95133 0.015833 -0.017387 0.043623
15.13613 6.70287 6.97860 0.014511 -0.102159 0.028682
14.97425 3.78593 3.94500 0.005786 -0.006620 0.002541
14.97617 5.33099 3.06404 -0.004803 -0.000902 -0.000152
14.64117 5.30561 4.80590 -0.000547 -0.002540 0.004507
17.61999 3.32094 5.74900 0.006360 0.001357 -0.004238
17.57624 4.24004 2.28977 -0.000269 -0.000120 -0.005400
20.06772 9.33514 8.10725 -0.005243 0.005048 -0.017034
20.35852 9.90273 5.74739 0.004113 0.000044 -0.015599
18.31067 13.32676 9.05830 0.011766 -0.015860 -0.017222
18.64527 11.02539 9.88437 0.006926 0.003489 -0.023464
16.73164 12.58857 6.23214 0.007838 0.003144 0.001386
18.73349 13.98193 6.38875 -0.002389 -0.010574 -0.006404
18.06614 11.44885 4.02185 0.031226 0.081649 0.045512
19.50771 12.29063 4.10818 -0.124411 -0.003452 0.057248
21.35972 11.73815 9.77057 0.089664 -0.084663 0.031357
21.22687 13.26071 9.09625 0.086287 0.106943 -0.046197
-----------------------------------------------------------------------------------
total drift: 0.017832 0.046662 0.002827
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.4757986243 eV
energy without entropy= -383.5154892742 energy(sigma->0) = -383.48902884
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.671 1.495 0.013 2.179
2 0.672 1.504 0.017 2.194
3 0.673 1.508 0.017 2.198
4 0.672 1.492 0.013 2.177
5 0.673 1.512 0.017 2.203
6 0.672 1.504 0.017 2.193
7 0.666 0.958 0.334 1.958
8 0.672 0.964 0.320 1.956
9 0.675 0.965 0.273 1.913
10 0.678 0.982 0.237 1.897
11 0.679 0.981 0.235 1.896
12 0.667 0.962 0.336 1.965
13 0.672 0.958 0.318 1.947
14 0.674 0.967 0.273 1.913
15 0.678 0.981 0.238 1.897
16 0.679 0.979 0.239 1.897
17 1.244 2.947 0.010 4.202
18 1.233 2.980 0.004 4.217
19 1.243 2.950 0.010 4.202
20 1.245 2.944 0.011 4.200
21 1.245 2.947 0.011 4.203
22 1.235 2.974 0.005 4.214
23 1.242 2.951 0.010 4.203
24 1.245 2.944 0.010 4.199
25 0.976 2.189 0.006 3.171
26 0.963 2.237 0.014 3.214
27 0.962 2.237 0.014 3.213
28 0.974 2.200 0.006 3.179
29 0.963 2.232 0.014 3.209
30 0.963 2.240 0.014 3.218
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.149 0.006 0.000 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.163
38 0.162 0.002 0.000 0.164
39 0.162 0.002 0.000 0.164
40 0.154 0.006 0.000 0.161
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 0.159 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 0.163 0.002 0.000 0.165
56 0.161 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 0.160 0.004 0.000 0.164
70 0.160 0.004 0.000 0.164
71 0.162 0.004 0.000 0.166
72 0.162 0.004 0.000 0.166
--------------------------------------------------
tot 33.10 55.79 3.04 91.94
total amount of memory used by VASP MPI-rank0 1508456. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7978. kBytes
fftplans : 324100. kBytes
grid : 807441. kBytes
one-center: 221. kBytes
wavefun : 338716. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 311.441
User time (sec): 307.130
System time (sec): 4.311
Elapsed time (sec): 311.564
Maximum memory used (kb): 2896648.
Average memory used (kb): N/A
Minor page faults: 238588
Major page faults: 0
Voluntary context switches: 3768