iterations/neb0_image07_iter25_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 02:10:31
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 0.360 0.531 0.423- 31 1.10 32 1.11 8 1.86 7 1.88
2 0.373 0.421 0.570- 35 1.10 34 1.10 36 1.10 7 1.87
3 0.463 0.519 0.412- 39 1.10 38 1.10 37 1.10 8 1.85
4 0.582 0.352 0.308- 53 1.10 52 1.11 13 1.86 12 1.89
5 0.519 0.389 0.464- 55 1.10 56 1.10 57 1.10 12 1.86
6 0.505 0.253 0.267- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.341 0.497 0.534- 18 1.65 17 1.65 2 1.87 1 1.88
8 0.415 0.576 0.418- 20 1.67 19 1.68 3 1.85 1 1.86
9 0.236 0.481 0.557- 43 1.49 42 1.50 18 1.64 25 1.75
10 0.181 0.398 0.680- 44 1.49 45 1.49 27 1.73 25 1.75
11 0.232 0.332 0.524- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.578 0.384 0.427- 22 1.65 21 1.66 5 1.86 4 1.89
13 0.565 0.263 0.291- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.643 0.506 0.459- 63 1.49 64 1.49 22 1.65 28 1.73
15 0.634 0.615 0.597- 66 1.49 65 1.49 30 1.72 28 1.76
16 0.604 0.640 0.408- 68 1.49 67 1.50 29 1.72 28 1.75
17 0.345 0.558 0.610- 33 0.98 7 1.65
18 0.289 0.475 0.526- 9 1.64 7 1.65
19 0.417 0.618 0.515- 40 0.97 8 1.68
20 0.415 0.626 0.329- 41 0.97 8 1.67
21 0.608 0.336 0.494- 54 0.98 12 1.66
22 0.599 0.460 0.431- 12 1.65 14 1.65
23 0.581 0.225 0.385- 61 0.97 13 1.68
24 0.595 0.226 0.211- 62 0.97 13 1.67
25 0.217 0.402 0.588- 9 1.75 10 1.75 11 1.76
26 0.233 0.345 0.411- 48 1.02 49 1.02 11 1.72
27 0.133 0.446 0.673- 50 1.02 51 1.02 10 1.73
28 0.627 0.587 0.486- 14 1.73 16 1.75 15 1.76
29 0.615 0.621 0.298- 69 1.02 70 1.02 16 1.72
30 0.687 0.634 0.633- 71 1.01 72 1.01 15 1.72
31 0.360 0.490 0.373- 1 1.10
32 0.335 0.567 0.401- 1 1.11
33 0.369 0.590 0.597- 17 0.98
34 0.370 0.380 0.521- 2 1.10
35 0.360 0.403 0.634- 2 1.10
36 0.409 0.432 0.578- 2 1.10
37 0.496 0.545 0.412- 3 1.10
38 0.462 0.487 0.352- 3 1.10
39 0.462 0.487 0.471- 3 1.10
40 0.443 0.646 0.525- 19 0.97
41 0.444 0.632 0.303- 20 0.97
42 0.230 0.527 0.635- 9 1.50
43 0.211 0.508 0.479- 9 1.49
44 0.168 0.326 0.688- 10 1.49
45 0.204 0.422 0.762- 10 1.49
46 0.278 0.311 0.549- 11 1.49
47 0.199 0.279 0.545- 11 1.49
48 0.260 0.369 0.383- 26 1.02
49 0.205 0.355 0.377- 26 1.02
50 0.133 0.494 0.697- 27 1.02
51 0.110 0.440 0.623- 27 1.02
52 0.562 0.384 0.263- 4 1.11
53 0.617 0.357 0.288- 4 1.10
54 0.604 0.289 0.477- 21 0.98
55 0.502 0.421 0.415- 5 1.10
56 0.517 0.414 0.529- 5 1.10
57 0.502 0.341 0.467- 5 1.10
58 0.495 0.199 0.262- 6 1.10
59 0.495 0.277 0.204- 6 1.10
60 0.484 0.275 0.320- 6 1.10
61 0.583 0.176 0.383- 23 0.97
62 0.582 0.222 0.152- 24 0.97
63 0.665 0.477 0.540- 14 1.49
64 0.675 0.505 0.383- 14 1.49
65 0.606 0.676 0.603- 15 1.49
66 0.618 0.561 0.658- 15 1.49
67 0.554 0.640 0.415- 16 1.50
68 0.620 0.709 0.425- 16 1.49
69 0.598 0.583 0.267- 29 1.02
70 0.646 0.625 0.273- 29 1.02
71 0.708 0.597 0.651- 30 1.01
72 0.704 0.673 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)
0.360302690 0.530782640 0.423242310
0.373144440 0.421390300 0.569742140
0.463423970 0.519142610 0.411659090
0.581679750 0.352123690 0.308469930
0.519161630 0.389479470 0.464161270
0.504558890 0.252631640 0.267056260
0.341492190 0.497433920 0.534472740
0.414613000 0.575559400 0.417948650
0.236280060 0.480911980 0.556943150
0.180628410 0.397974230 0.680271720
0.232200090 0.332253790 0.524388440
0.577987500 0.384167030 0.426547260
0.565458550 0.263177430 0.290532360
0.642965320 0.505615650 0.459265740
0.634077950 0.614528490 0.596830640
0.603537910 0.640398450 0.407540830
0.344780470 0.557673100 0.609623550
0.288546140 0.475397000 0.526421990
0.416812620 0.618057610 0.514696720
0.414965440 0.625870540 0.329430080
0.607606000 0.335827580 0.493859990
0.599089630 0.460458900 0.430566170
0.580562490 0.224607510 0.384964370
0.595128100 0.226167400 0.210708580
0.216626590 0.402236980 0.588392550
0.233420190 0.344716110 0.410820050
0.133111450 0.446300170 0.673139580
0.627336790 0.586671910 0.486108480
0.614697110 0.620989040 0.297947140
0.686888340 0.634365820 0.633339190
0.360263360 0.490212480 0.373265500
0.334985690 0.567356000 0.401152820
0.368577050 0.589818480 0.596561750
0.369813130 0.380370170 0.521282610
0.360493820 0.403294050 0.634240310
0.408868360 0.432312430 0.578013480
0.496141420 0.544508540 0.412151730
0.461650620 0.487085740 0.351868000
0.462321610 0.486650790 0.470785740
0.442616550 0.646451830 0.524522230
0.444181440 0.632499910 0.302892480
0.230486610 0.526611290 0.634965510
0.210755340 0.507536070 0.479225940
0.167728250 0.326247040 0.688490680
0.203668360 0.422334090 0.762156090
0.278138270 0.310541400 0.549299470
0.199075990 0.278814000 0.544760080
0.259872270 0.368645360 0.382871930
0.204944030 0.355357330 0.376824280
0.132916660 0.493901000 0.696828520
0.110426020 0.440316710 0.623405450
0.562064450 0.384141750 0.263005450
0.616918590 0.357379540 0.288473320
0.604082440 0.288862430 0.476571500
0.501753890 0.420645110 0.415160610
0.516822100 0.414238180 0.529417570
0.501697160 0.341081520 0.466905160
0.495316740 0.199498170 0.262479970
0.495248360 0.276731320 0.203682820
0.484161400 0.275421690 0.319911360
0.583491470 0.176292620 0.382669450
0.581956900 0.222191020 0.151967350
0.664983910 0.476929220 0.539787020
0.674622420 0.505299210 0.382577570
0.606449550 0.676485070 0.603070770
0.617579930 0.561380500 0.658181640
0.553769660 0.639642580 0.414807110
0.620497510 0.709248460 0.425186470
0.598208690 0.582691890 0.267403390
0.646359380 0.624769960 0.273378030
0.708114340 0.597162270 0.650782070
0.703724540 0.673258690 0.606012110
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)
0.36030269 0.53078264 0.42324231
0.37314444 0.42139030 0.56974214
0.46342397 0.51914261 0.41165909
0.58167975 0.35212369 0.30846993
0.51916163 0.38947947 0.46416127
0.50455889 0.25263164 0.26705626
0.34149219 0.49743392 0.53447274
0.41461300 0.57555940 0.41794865
0.23628006 0.48091198 0.55694315
0.18062841 0.39797423 0.68027172
0.23220009 0.33225379 0.52438844
0.57798750 0.38416703 0.42654726
0.56545855 0.26317743 0.29053236
0.64296532 0.50561565 0.45926574
0.63407795 0.61452849 0.59683064
0.60353791 0.64039845 0.40754083
0.34478047 0.55767310 0.60962355
0.28854614 0.47539700 0.52642199
0.41681262 0.61805761 0.51469672
0.41496544 0.62587054 0.32943008
0.60760600 0.33582758 0.49385999
0.59908963 0.46045890 0.43056617
0.58056249 0.22460751 0.38496437
0.59512810 0.22616740 0.21070858
0.21662659 0.40223698 0.58839255
0.23342019 0.34471611 0.41082005
0.13311145 0.44630017 0.67313958
0.62733679 0.58667191 0.48610848
0.61469711 0.62098904 0.29794714
0.68688834 0.63436582 0.63333919
0.36026336 0.49021248 0.37326550
0.33498569 0.56735600 0.40115282
0.36857705 0.58981848 0.59656175
0.36981313 0.38037017 0.52128261
0.36049382 0.40329405 0.63424031
0.40886836 0.43231243 0.57801348
0.49614142 0.54450854 0.41215173
0.46165062 0.48708574 0.35186800
0.46232161 0.48665079 0.47078574
0.44261655 0.64645183 0.52452223
0.44418144 0.63249991 0.30289248
0.23048661 0.52661129 0.63496551
0.21075534 0.50753607 0.47922594
0.16772825 0.32624704 0.68849068
0.20366836 0.42233409 0.76215609
0.27813827 0.31054140 0.54929947
0.19907599 0.27881400 0.54476008
0.25987227 0.36864536 0.38287193
0.20494403 0.35535733 0.37682428
0.13291666 0.49390100 0.69682852
0.11042602 0.44031671 0.62340545
0.56206445 0.38414175 0.26300545
0.61691859 0.35737954 0.28847332
0.60408244 0.28886243 0.47657150
0.50175389 0.42064511 0.41516061
0.51682210 0.41423818 0.52941757
0.50169716 0.34108152 0.46690516
0.49531674 0.19949817 0.26247997
0.49524836 0.27673132 0.20368282
0.48416140 0.27542169 0.31991136
0.58349147 0.17629262 0.38266945
0.58195690 0.22219102 0.15196735
0.66498391 0.47692922 0.53978702
0.67462242 0.50529921 0.38257757
0.60644955 0.67648507 0.60307077
0.61757993 0.56138050 0.65818164
0.55376966 0.63964258 0.41480711
0.62049751 0.70924846 0.42518647
0.59820869 0.58269189 0.26740339
0.64635938 0.62476996 0.27337803
0.70811434 0.59716227 0.65078207
0.70372454 0.67325869 0.60601211
position of ions in cartesian coordinates (Angst):
10.80908070 10.61565280 6.34863465
11.19433320 8.42780600 8.54613210
13.90271910 10.38285220 6.17488635
17.45039250 7.04247380 4.62704895
15.57484890 7.78958940 6.96241905
15.13676670 5.05263280 4.00584390
10.24476570 9.94867840 8.01709110
12.43839000 11.51118800 6.26922975
7.08840180 9.61823960 8.35414725
5.41885230 7.95948460 10.20407580
6.96600270 6.64507580 7.86582660
17.33962500 7.68334060 6.39820890
16.96375650 5.26354860 4.35798540
19.28895960 10.11231300 6.88898610
19.02233850 12.29056980 8.95245960
18.10613730 12.80796900 6.11311245
10.34341410 11.15346200 9.14435325
8.65638420 9.50794000 7.89632985
12.50437860 12.36115220 7.72045080
12.44896320 12.51741080 4.94145120
18.22818000 6.71655160 7.40789985
17.97268890 9.20917800 6.45849255
17.41687470 4.49215020 5.77446555
17.85384300 4.52334800 3.16062870
6.49879770 8.04473960 8.82588825
7.00260570 6.89432220 6.16230075
3.99334350 8.92600340 10.09709370
18.82010370 11.73343820 7.29162720
18.44091330 12.41978080 4.46920710
20.60665020 12.68731640 9.50008785
10.80790080 9.80424960 5.59898250
10.04957070 11.34712000 6.01729230
11.05731150 11.79636960 8.94842625
11.09439390 7.60740340 7.81923915
10.81481460 8.06588100 9.51360465
12.26605080 8.64624860 8.67020220
14.88424260 10.89017080 6.18227595
13.84951860 9.74171480 5.27802000
13.86964830 9.73301580 7.06178610
13.27849650 12.92903660 7.86783345
13.32544320 12.64999820 4.54338720
6.91459830 10.53222580 9.52448265
6.32266020 10.15072140 7.18838910
5.03184750 6.52494080 10.32736020
6.11005080 8.44668180 11.43234135
8.34414810 6.21082800 8.23949205
5.97227970 5.57628000 8.17140120
7.79616810 7.37290720 5.74307895
6.14832090 7.10714660 5.65236420
3.98749980 9.87802000 10.45242780
3.31278060 8.80633420 9.35108175
16.86193350 7.68283500 3.94508175
18.50755770 7.14759080 4.32709980
18.12247320 5.77724860 7.14857250
15.05261670 8.41290220 6.22740915
15.50466300 8.28476360 7.94126355
15.05091480 6.82163040 7.00357740
14.85950220 3.98996340 3.93719955
14.85745080 5.53462640 3.05524230
14.52484200 5.50843380 4.79867040
17.50474410 3.52585240 5.74004175
17.45870700 4.44382040 2.27951025
19.94951730 9.53858440 8.09680530
20.23867260 10.10598420 5.73866355
18.19348650 13.52970140 9.04606155
18.52739790 11.22761000 9.87272460
16.61308980 12.79285160 6.22210665
18.61492530 14.18496920 6.37779705
17.94626070 11.65383780 4.01105085
19.39078140 12.49539920 4.10067045
21.24343020 11.94324540 9.76173105
21.11173620 13.46517380 9.09018165
--------------------------------------------------------------------------------------------------------
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 1508500. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 8022. 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 2416
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) : 0.1506349E+04 (-0.4355628E+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 = 15482.96313664
-Hartree energ DENC = -21000.11039911
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.03898045
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.00292624
eigenvalues EBANDS = -1046.38999671
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1506.34874721 eV
energy without entropy = 1506.35167345 energy(sigma->0) = 1506.34972262
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 428
total energy-change (2. order) :-0.1258098E+04 (-0.1183875E+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 = 15482.96313664
-Hartree energ DENC = -21000.11039911
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.03898045
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03136720
eigenvalues EBANDS = -2304.52231415
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 248.25072321 eV
energy without entropy = 248.21935601 energy(sigma->0) = 248.24026748
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 356
total energy-change (2. order) :-0.6075124E+03 (-0.6033513E+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 = 15482.96313664
-Hartree energ DENC = -21000.11039911
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.03898045
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03387864
eigenvalues EBANDS = -2912.03721552
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -359.26166671 eV
energy without entropy = -359.29554535 energy(sigma->0) = -359.27295959
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.7376132E+02 (-0.7344906E+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 = 15482.96313664
-Hartree energ DENC = -21000.11039911
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.03898045
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03026773
eigenvalues EBANDS = -2985.79492193
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.02298404 eV
energy without entropy = -433.05325177 energy(sigma->0) = -433.03307328
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.1693789E+01 (-0.1690901E+01)
number of electron 184.0000012 magnetization
augmentation part 8.2815587 magnetization
Broyden mixing:
rms(total) = 0.42629E+01 rms(broyden)= 0.42603E+01
rms(prec ) = 0.44226E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15482.96313664
-Hartree energ DENC = -21000.11039911
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.03898045
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03047309
eigenvalues EBANDS = -2987.48891581
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.71677256 eV
energy without entropy = -434.74724564 energy(sigma->0) = -434.72693025
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.4590358E+02 (-0.1497334E+02)
number of electron 184.0000002 magnetization
augmentation part 6.3888007 magnetization
Broyden mixing:
rms(total) = 0.20830E+01 rms(broyden)= 0.20822E+01
rms(prec ) = 0.21209E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1505
1.1505
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15482.96313664
-Hartree energ DENC = -21425.55657621
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.31842852
PAW double counting = 10130.44474878 -9984.94526971
entropy T*S EENTRO = 0.04613585
eigenvalues EBANDS = -2536.32549804
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.81318857 eV
energy without entropy = -388.85932442 energy(sigma->0) = -388.82856719
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.3488344E+01 (-0.1259367E+01)
number of electron 184.0000001 magnetization
augmentation part 6.0982356 magnetization
Broyden mixing:
rms(total) = 0.10403E+01 rms(broyden)= 0.10401E+01
rms(prec ) = 0.10654E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2897
1.2897 1.2897
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15482.96313664
-Hartree energ DENC = -21565.75739207
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.51100629
PAW double counting = 15038.72625525 -14893.94397373
entropy T*S EENTRO = 0.04589698
eigenvalues EBANDS = -2400.11147934
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.32484438 eV
energy without entropy = -385.37074136 energy(sigma->0) = -385.34014337
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1425858E+01 (-0.2406709E+00)
number of electron 184.0000001 magnetization
augmentation part 6.1906554 magnetization
Broyden mixing:
rms(total) = 0.42775E+00 rms(broyden)= 0.42769E+00
rms(prec ) = 0.44590E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4758
2.2766 1.0754 1.0754
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15482.96313664
-Hartree energ DENC = -21636.42997220
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.49807451
PAW double counting = 17277.76988552 -17133.20515893
entropy T*S EENTRO = 0.01445793
eigenvalues EBANDS = -2331.75111503
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.89898595 eV
energy without entropy = -383.91344389 energy(sigma->0) = -383.90380527
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.5574078E+00 (-0.6073980E-01)
number of electron 184.0000000 magnetization
augmentation part 6.1626585 magnetization
Broyden mixing:
rms(total) = 0.96756E-01 rms(broyden)= 0.96688E-01
rms(prec ) = 0.11583E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4080
2.2684 1.0401 1.0401 1.2833
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15482.96313664
-Hartree energ DENC = -21716.66255127
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.67128961
PAW double counting = 18962.25665771 -18817.98999582
entropy T*S EENTRO = 0.02499478
eigenvalues EBANDS = -2254.84681538
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.34157813 eV
energy without entropy = -383.36657291 energy(sigma->0) = -383.34990972
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.6026348E-01 (-0.1433364E-01)
number of electron 184.0000000 magnetization
augmentation part 6.1505911 magnetization
Broyden mixing:
rms(total) = 0.73748E-01 rms(broyden)= 0.73679E-01
rms(prec ) = 0.88798E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3092
2.2297 1.4348 1.0491 1.0491 0.7833
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15482.96313664
-Hartree energ DENC = -21738.54957510
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.25073043
PAW double counting = 19016.96428689 -18872.64564556
entropy T*S EENTRO = 0.04365624
eigenvalues EBANDS = -2233.54960980
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.28131465 eV
energy without entropy = -383.32497089 energy(sigma->0) = -383.29586673
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 364
total energy-change (2. order) : 0.1684671E-01 (-0.3844785E-02)
number of electron 184.0000000 magnetization
augmentation part 6.1488948 magnetization
Broyden mixing:
rms(total) = 0.70258E-01 rms(broyden)= 0.70097E-01
rms(prec ) = 0.84367E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2000
2.2405 1.4575 1.0789 1.0789 0.8610 0.4830
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15482.96313664
-Hartree energ DENC = -21749.36042680
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.44760215
PAW double counting = 19009.97280388 -18865.60661255
entropy T*S EENTRO = 0.04101242
eigenvalues EBANDS = -2222.96368927
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.26446793 eV
energy without entropy = -383.30548035 energy(sigma->0) = -383.27813874
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.8347965E-02 (-0.7457137E-02)
number of electron 184.0000000 magnetization
augmentation part 6.1499150 magnetization
Broyden mixing:
rms(total) = 0.48347E-01 rms(broyden)= 0.48135E-01
rms(prec ) = 0.61959E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2460
2.1955 2.1955 1.1149 1.1149 0.8859 0.8859 0.3296
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15482.96313664
-Hartree energ DENC = -21756.65522158
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.59107878
PAW double counting = 19014.52535953 -18870.13735360
entropy T*S EENTRO = 0.04298809
eigenvalues EBANDS = -2215.82781343
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.25611997 eV
energy without entropy = -383.29910806 energy(sigma->0) = -383.27044933
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.1150093E-01 (-0.5282348E-02)
number of electron 184.0000000 magnetization
augmentation part 6.1489962 magnetization
Broyden mixing:
rms(total) = 0.40712E-01 rms(broyden)= 0.40565E-01
rms(prec ) = 0.50424E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1836
2.2167 2.2167 1.1891 1.1891 0.9715 0.8302 0.5343 0.3210
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15482.96313664
-Hartree energ DENC = -21773.50249152
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.88800274
PAW double counting = 18998.81589236 -18854.37908490
entropy T*S EENTRO = 0.04233463
eigenvalues EBANDS = -2199.31411457
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.24461904 eV
energy without entropy = -383.28695366 energy(sigma->0) = -383.25873058
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 380
total energy-change (2. order) : 0.2702983E-03 (-0.4493647E-02)
number of electron 184.0000000 magnetization
augmentation part 6.1470254 magnetization
Broyden mixing:
rms(total) = 0.26773E-01 rms(broyden)= 0.26616E-01
rms(prec ) = 0.36040E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2345
2.8980 2.5830 0.9409 0.9409 1.0838 1.0838 0.8911 0.3445 0.3445
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15482.96313664
-Hartree energ DENC = -21779.60344540
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.99516671
PAW double counting = 18999.10434718 -18854.66140076
entropy T*S EENTRO = 0.04275944
eigenvalues EBANDS = -2193.32661814
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.24434874 eV
energy without entropy = -383.28710817 energy(sigma->0) = -383.25860188
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.1161333E-02 (-0.1601180E-02)
number of electron 184.0000000 magnetization
augmentation part 6.1458348 magnetization
Broyden mixing:
rms(total) = 0.26399E-01 rms(broyden)= 0.26350E-01
rms(prec ) = 0.32857E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2865
3.1821 2.5029 1.1929 1.1929 1.1626 1.1626 1.0111 0.7586 0.3866 0.3125
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15482.96313664
-Hartree energ DENC = -21792.11461985
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17914311
PAW double counting = 18977.60066496 -18833.12821354
entropy T*S EENTRO = 0.04217174
eigenvalues EBANDS = -2181.02949872
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.24551007 eV
energy without entropy = -383.28768181 energy(sigma->0) = -383.25956732
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.1473635E-01 (-0.1803765E-02)
number of electron 184.0000000 magnetization
augmentation part 6.1440263 magnetization
Broyden mixing:
rms(total) = 0.27073E-01 rms(broyden)= 0.26919E-01
rms(prec ) = 0.31245E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3310
3.6473 2.4902 1.9790 1.2814 0.9693 0.9693 0.9801 0.9801 0.6133 0.4204
0.3101
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15482.96313664
-Hartree energ DENC = -21802.03391717
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27701992
PAW double counting = 18967.48158695 -18823.00789393
entropy T*S EENTRO = 0.04333776
eigenvalues EBANDS = -2171.22522219
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.26024642 eV
energy without entropy = -383.30358418 energy(sigma->0) = -383.27469234
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1020155E-01 (-0.1370767E-02)
number of electron 184.0000000 magnetization
augmentation part 6.1437316 magnetization
Broyden mixing:
rms(total) = 0.20968E-01 rms(broyden)= 0.20897E-01
rms(prec ) = 0.23689E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3520
4.1022 2.5007 1.9354 1.1824 1.1824 0.9942 0.9942 0.9662 0.9662 0.6765
0.4120 0.3116
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15482.96313664
-Hartree energ DENC = -21809.03845502
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.32208537
PAW double counting = 18954.59924872 -18810.12266784
entropy T*S EENTRO = 0.04354843
eigenvalues EBANDS = -2164.27904985
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.27044796 eV
energy without entropy = -383.31399640 energy(sigma->0) = -383.28496411
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.5712192E-02 (-0.3035763E-03)
number of electron 184.0000000 magnetization
augmentation part 6.1436623 magnetization
Broyden mixing:
rms(total) = 0.79175E-02 rms(broyden)= 0.78228E-02
rms(prec ) = 0.95357E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4257
5.1145 2.4909 2.2868 1.2617 1.2617 1.0937 1.0937 0.7992 0.7992 0.8974
0.7139 0.4104 0.3115
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15482.96313664
-Hartree energ DENC = -21812.23938296
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.33872169
PAW double counting = 18949.96578104 -18805.48585171
entropy T*S EENTRO = 0.04265789
eigenvalues EBANDS = -2161.10292834
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.27616016 eV
energy without entropy = -383.31881804 energy(sigma->0) = -383.29037945
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.6912769E-02 (-0.7300531E-04)
number of electron 184.0000000 magnetization
augmentation part 6.1439157 magnetization
Broyden mixing:
rms(total) = 0.76033E-02 rms(broyden)= 0.75966E-02
rms(prec ) = 0.87068E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4394
5.5471 2.5603 2.4888 1.2121 1.2121 1.1411 1.1411 0.8313 0.8313 0.9890
0.7372 0.7372 0.4116 0.3115
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15482.96313664
-Hartree energ DENC = -21815.03641570
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.34658117
PAW double counting = 18948.03378647 -18803.55142181
entropy T*S EENTRO = 0.04276263
eigenvalues EBANDS = -2158.32320791
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.28307292 eV
energy without entropy = -383.32583555 energy(sigma->0) = -383.29732713
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.3987821E-02 (-0.2933576E-04)
number of electron 184.0000000 magnetization
augmentation part 6.1436834 magnetization
Broyden mixing:
rms(total) = 0.37685E-02 rms(broyden)= 0.37569E-02
rms(prec ) = 0.46680E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5133
6.2364 2.8059 2.3986 1.4822 1.2620 1.2620 1.1360 1.1360 0.9374 0.9374
0.8540 0.8540 0.6750 0.4115 0.3115
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15482.96313664
-Hartree energ DENC = -21816.04150694
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.34825124
PAW double counting = 18950.65460677 -18806.17286996
entropy T*S EENTRO = 0.04289301
eigenvalues EBANDS = -2157.32327711
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.28706075 eV
energy without entropy = -383.32995375 energy(sigma->0) = -383.30135841
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.7357080E-02 (-0.6540569E-04)
number of electron 184.0000000 magnetization
augmentation part 6.1436921 magnetization
Broyden mixing:
rms(total) = 0.27029E-02 rms(broyden)= 0.26865E-02
rms(prec ) = 0.32032E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5530
6.8502 3.2218 2.3358 1.9966 1.0775 1.0775 1.2200 1.2200 0.9266 0.9266
0.8720 0.8720 0.8565 0.6718 0.4115 0.3115
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15482.96313664
-Hartree energ DENC = -21817.04716172
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.33595127
PAW double counting = 18954.83168080 -18810.34804649
entropy T*S EENTRO = 0.04279727
eigenvalues EBANDS = -2156.31448119
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.29441783 eV
energy without entropy = -383.33721510 energy(sigma->0) = -383.30868358
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.2575605E-02 (-0.1238370E-04)
number of electron 184.0000000 magnetization
augmentation part 6.1436734 magnetization
Broyden mixing:
rms(total) = 0.19753E-02 rms(broyden)= 0.19727E-02
rms(prec ) = 0.22792E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5395
6.9693 3.3272 2.2633 2.0791 1.0477 1.0477 1.2612 1.2612 1.0960 1.0960
0.8281 0.8281 0.8455 0.8455 0.6530 0.4116 0.3115
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15482.96313664
-Hartree energ DENC = -21817.35920243
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.33085427
PAW double counting = 18956.25862278 -18811.77484203
entropy T*S EENTRO = 0.04296023
eigenvalues EBANDS = -2156.00022849
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.29699343 eV
energy without entropy = -383.33995366 energy(sigma->0) = -383.31131351
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 284
total energy-change (2. order) :-0.1359637E-02 (-0.5162388E-05)
number of electron 184.0000000 magnetization
augmentation part 6.1436360 magnetization
Broyden mixing:
rms(total) = 0.17827E-02 rms(broyden)= 0.17811E-02
rms(prec ) = 0.20530E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6280
7.6010 3.9339 2.3046 2.3046 1.6047 1.4644 1.1001 1.1001 1.0691 1.0691
0.8315 0.8315 0.9055 0.9055 0.8758 0.6795 0.4115 0.3115
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15482.96313664
-Hartree energ DENC = -21817.46121768
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.32914150
PAW double counting = 18956.32070813 -18811.83710553
entropy T*S EENTRO = 0.04302747
eigenvalues EBANDS = -2155.89774920
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.29835307 eV
energy without entropy = -383.34138054 energy(sigma->0) = -383.31269556
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 284
total energy-change (2. order) :-0.1606915E-02 (-0.8068728E-05)
number of electron 184.0000000 magnetization
augmentation part 6.1435877 magnetization
Broyden mixing:
rms(total) = 0.10414E-02 rms(broyden)= 0.10401E-02
rms(prec ) = 0.12099E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6764
8.0246 4.5753 2.5284 2.5284 1.4925 1.4925 1.0590 1.0590 1.0575 1.0575
0.8637 0.8637 1.0530 0.9754 0.9754 0.8521 0.6702 0.4115 0.3115
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15482.96313664
-Hartree energ DENC = -21817.59322400
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.32608926
PAW double counting = 18956.44514409 -18811.96173256
entropy T*S EENTRO = 0.04308654
eigenvalues EBANDS = -2155.76416555
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.29995998 eV
energy without entropy = -383.34304652 energy(sigma->0) = -383.31432216
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) :-0.5368738E-03 (-0.2423236E-05)
number of electron 184.0000000 magnetization
augmentation part 6.1435536 magnetization
Broyden mixing:
rms(total) = 0.45463E-03 rms(broyden)= 0.44719E-03
rms(prec ) = 0.53684E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6903
8.2939 4.7346 2.6269 2.6269 1.5836 1.5836 1.0966 1.0966 1.1866 1.1866
1.0601 1.0099 1.0099 0.8563 0.8563 0.8049 0.8049 0.6657 0.4115 0.3115
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15482.96313664
-Hartree energ DENC = -21817.64291314
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.32549842
PAW double counting = 18956.41362531 -18811.93022334
entropy T*S EENTRO = 0.04311383
eigenvalues EBANDS = -2155.71444016
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.30049686 eV
energy without entropy = -383.34361068 energy(sigma->0) = -383.31486813
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.2532852E-03 (-0.1018658E-05)
number of electron 184.0000000 magnetization
augmentation part 6.1435566 magnetization
Broyden mixing:
rms(total) = 0.52140E-03 rms(broyden)= 0.51964E-03
rms(prec ) = 0.58633E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7281
8.4280 5.1827 2.6896 2.6896 2.1373 1.3888 1.3888 1.0636 1.0636 1.2578
1.2578 1.0262 1.0262 0.8505 0.8505 0.8847 0.8556 0.8556 0.6702 0.4115
0.3115
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15482.96313664
-Hartree energ DENC = -21817.65624475
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.32519490
PAW double counting = 18955.75450406 -18811.27111198
entropy T*S EENTRO = 0.04318508
eigenvalues EBANDS = -2155.70111968
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.30075014 eV
energy without entropy = -383.34393522 energy(sigma->0) = -383.31514517
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.1635302E-03 (-0.7671977E-06)
number of electron 184.0000000 magnetization
augmentation part 6.1435460 magnetization
Broyden mixing:
rms(total) = 0.36807E-03 rms(broyden)= 0.36782E-03
rms(prec ) = 0.41252E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7275
8.5625 5.1975 2.8841 2.6264 2.4321 1.5669 1.5669 1.0662 1.0662 1.1136
1.1136 1.1519 1.1519 0.3115 0.4115 0.8457 0.8457 0.9248 0.8388 0.8388
0.6690 0.8198
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15482.96313664
-Hartree energ DENC = -21817.67702425
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.32553901
PAW double counting = 18955.53841284 -18811.05519137
entropy T*S EENTRO = 0.04327709
eigenvalues EBANDS = -2155.68076921
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.30091367 eV
energy without entropy = -383.34419076 energy(sigma->0) = -383.31533937
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.4933862E-04 (-0.3011808E-06)
number of electron 184.0000000 magnetization
augmentation part 6.1435418 magnetization
Broyden mixing:
rms(total) = 0.27820E-03 rms(broyden)= 0.27792E-03
rms(prec ) = 0.32202E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7237
8.5970 5.3389 3.0830 2.4995 2.4995 1.7232 1.7232 1.1961 1.1961 1.0474
1.0474 1.1201 1.1201 0.3115 0.4115 0.8745 0.8745 0.8752 0.8752 0.9192
0.6694 0.8207 0.8207
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15482.96313664
-Hartree energ DENC = -21817.68668742
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.32564268
PAW double counting = 18955.47085718 -18810.98763756
entropy T*S EENTRO = 0.04334479
eigenvalues EBANDS = -2155.67132490
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.30096301 eV
energy without entropy = -383.34430780 energy(sigma->0) = -383.31541127
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.2581344E-04 (-0.2003640E-06)
number of electron 184.0000000 magnetization
augmentation part 6.1435488 magnetization
Broyden mixing:
rms(total) = 0.22110E-03 rms(broyden)= 0.22082E-03
rms(prec ) = 0.27139E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7316
8.7157 5.5401 3.3836 2.4371 2.4371 1.8525 1.8525 1.2382 1.2382 1.0753
1.0753 1.1230 1.1230 0.3115 0.4115 0.9751 0.9751 0.8457 0.8457 0.8790
0.8790 0.6693 0.8411 0.8349
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15482.96313664
-Hartree energ DENC = -21817.68624412
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.32550806
PAW double counting = 18955.50365133 -18811.02038858
entropy T*S EENTRO = 0.04340145
eigenvalues EBANDS = -2155.67175921
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.30098882 eV
energy without entropy = -383.34439027 energy(sigma->0) = -383.31545597
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1232429E-04 (-0.1278130E-06)
number of electron 184.0000000 magnetization
augmentation part 6.1435497 magnetization
Broyden mixing:
rms(total) = 0.21612E-03 rms(broyden)= 0.21598E-03
rms(prec ) = 0.26776E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6749
8.7162 5.5280 3.3506 2.4316 2.4316 1.8732 1.8732 1.2551 1.2551 1.0712
1.0712 1.1260 1.1260 0.3115 0.4115 0.9721 0.9721 0.8462 0.8462 0.8725
0.8725 0.6692 0.8405 0.8260 0.3239
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15482.96313664
-Hartree energ DENC = -21817.68729342
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.32544432
PAW double counting = 18955.51144280 -18811.02815626
entropy T*S EENTRO = 0.04344480
eigenvalues EBANDS = -2155.67072563
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.30100115 eV
energy without entropy = -383.34444594 energy(sigma->0) = -383.31548275
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) : 0.3085770E-06 (-0.4982088E-07)
number of electron 184.0000000 magnetization
augmentation part 6.1435497 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15482.96313664
-Hartree energ DENC = -21817.68709712
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.32544094
PAW double counting = 18955.51089157 -18811.02760451
entropy T*S EENTRO = 0.04344256
eigenvalues EBANDS = -2155.67091651
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.30100084 eV
energy without entropy = -383.34444340 energy(sigma->0) = -383.31548169
--------------------------------------------------------------------------------------------------------
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 -57.6324 2 -57.5598 3 -57.8729 4 -57.6899 5 -57.5147
6 -58.0348 7 -93.2077 8 -93.4310 9 -93.3106 10 -93.0388
11 -92.9934 12 -93.2042 13 -93.5890 14 -93.3056 15 -93.0617
16 -93.1526 17 -79.4977 18 -79.9464 19 -80.4164 20 -80.1513
21 -79.5313 22 -79.9272 23 -80.5092 24 -80.2880 25 -72.2120
26 -72.3903 27 -72.5343 28 -72.1558 29 -72.5885 30 -72.4340
31 -41.7263 32 -41.6557 33 -43.5421 34 -41.3690 35 -41.3168
36 -41.3949 37 -41.7088 38 -41.7991 39 -41.7091 40 -44.7407
41 -44.5503 42 -40.0633 43 -39.9641 44 -40.0358 45 -40.0351
46 -39.9439 47 -40.0227 48 -43.1016 49 -43.1144 50 -43.2274
51 -43.2399 52 -41.8159 53 -41.7211 54 -43.6176 55 -41.4769
56 -41.4211 57 -41.4422 58 -41.8201 59 -41.8723 60 -41.8084
61 -44.8176 62 -44.7263 63 -40.0865 64 -40.0247 65 -40.1220
66 -40.0827 67 -40.1425 68 -40.1450 69 -43.2759 70 -43.2409
71 -43.1908 72 -43.2021
E-fermi : -5.3825 XC(G=0): -1.0348 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0705 2.00000
2 -24.9172 2.00000
3 -24.5090 2.00000
4 -24.4299 2.00000
5 -24.2435 2.00000
6 -24.2361 2.00000
7 -23.7267 2.00000
8 -23.7117 2.00000
9 -20.7811 2.00000
10 -20.7181 2.00000
11 -20.5912 2.00000
12 -20.5324 2.00000
13 -19.8032 2.00000
14 -19.7697 2.00000
15 -17.3817 2.00000
16 -17.2765 2.00000
17 -16.9017 2.00000
18 -16.7211 2.00000
19 -16.4360 2.00000
20 -16.3058 2.00000
21 -13.7429 2.00000
22 -13.7163 2.00000
23 -13.4513 2.00000
24 -13.2825 2.00000
25 -13.0162 2.00000
26 -13.0059 2.00000
27 -12.5391 2.00000
28 -12.3952 2.00000
29 -12.3787 2.00000
30 -12.3263 2.00000
31 -11.7896 2.00000
32 -11.7836 2.00000
33 -11.6619 2.00000
34 -11.6402 2.00000
35 -11.5881 2.00000
36 -11.5117 2.00000
37 -10.7241 2.00000
38 -10.6717 2.00000
39 -10.3444 2.00000
40 -10.3021 2.00000
41 -10.0997 2.00000
42 -10.0377 2.00000
43 -9.8997 2.00000
44 -9.8622 2.00000
45 -9.8375 2.00000
46 -9.8147 2.00000
47 -9.7365 2.00000
48 -9.6586 2.00000
49 -9.5196 2.00000
50 -9.5055 2.00000
51 -9.4201 2.00000
52 -9.3835 2.00000
53 -9.2515 2.00000
54 -9.2038 2.00000
55 -9.1468 2.00000
56 -9.1310 2.00000
57 -8.8524 2.00000
58 -8.8384 2.00000
59 -8.7545 2.00000
60 -8.6812 2.00000
61 -8.6399 2.00000
62 -8.4903 2.00000
63 -8.3207 2.00000
64 -8.2824 2.00000
65 -8.2166 2.00000
66 -8.1724 2.00000
67 -8.0628 2.00000
68 -8.0096 2.00000
69 -7.8534 2.00000
70 -7.7700 2.00000
71 -7.7274 2.00000
72 -7.5918 2.00000
73 -7.4897 2.00000
74 -7.4164 2.00000
75 -7.3483 2.00000
76 -7.2832 2.00000
77 -7.2291 2.00000
78 -7.1728 2.00000
79 -7.0892 2.00000
80 -7.0443 2.00000
81 -6.8713 2.00000
82 -6.8288 2.00000
83 -6.7434 2.00000
84 -6.5585 2.00000
85 -6.2914 2.00000
86 -6.2681 2.00000
87 -6.0621 2.00002
88 -5.9611 2.00034
89 -5.7795 2.01679
90 -5.6060 2.06685
91 -5.5647 2.02646
92 -5.5143 1.88955
93 -0.9564 -0.00000
94 -0.7016 -0.00000
95 -0.5709 -0.00000
96 -0.4861 -0.00000
97 -0.3106 -0.00000
98 -0.2740 -0.00000
99 -0.1086 -0.00000
100 -0.0225 0.00000
101 0.0481 0.00000
102 0.1823 0.00000
103 0.2072 0.00000
104 0.2382 0.00000
105 0.2882 0.00000
106 0.3423 0.00000
107 0.4048 0.00000
108 0.4216 0.00000
109 0.4851 0.00000
110 0.5145 0.00000
111 0.5290 0.00000
112 0.5624 0.00000
113 0.6179 0.00000
114 0.6728 0.00000
115 0.7068 0.00000
116 0.7199 0.00000
117 0.7383 0.00000
118 0.7822 0.00000
119 0.8147 0.00000
120 0.8451 0.00000
121 0.8552 0.00000
122 0.8831 0.00000
123 0.9061 0.00000
124 0.9279 0.00000
125 0.9801 0.00000
126 1.0244 0.00000
127 1.0474 0.00000
128 1.0648 0.00000
129 1.0812 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.183 13.540 0.000 -0.003 -0.001 -0.001 0.011 0.004
13.540 18.005 0.000 -0.004 -0.002 -0.001 0.014 0.006
0.000 0.000 -4.319 -0.002 0.003 8.451 0.004 -0.005
-0.003 -0.004 -0.002 -4.314 -0.001 0.004 8.443 0.002
-0.001 -0.002 0.003 -0.001 -4.315 -0.005 0.002 8.444
-0.001 -0.001 8.451 0.004 -0.005 -18.672 -0.008 0.010
0.011 0.014 0.004 8.443 0.002 -0.008 -18.657 -0.003
0.004 0.006 -0.005 0.002 8.444 0.010 -0.003 -18.658
total augmentation occupancy for first ion, spin component: 1
7.252 -3.072 0.021 -0.196 -0.117 0.003 -0.030 -0.018
-3.072 1.328 -0.016 0.158 0.087 -0.002 0.017 0.010
0.021 -0.016 1.588 -0.005 0.003 0.136 0.005 -0.006
-0.196 0.158 -0.005 1.597 -0.006 0.005 0.128 0.002
-0.117 0.087 0.003 -0.006 1.593 -0.006 0.001 0.128
0.003 -0.002 0.136 0.005 -0.006 0.012 0.001 -0.001
-0.030 0.017 0.005 0.128 0.001 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 3056.96741 5748.59403 6677.38938 1186.52521 1084.46552 -978.93425
Hartree 5114.56142 7782.81275 8920.35438 962.45340 921.89248 -935.19843
E(xc) -724.17446 -723.70462 -724.26723 0.65471 0.40777 0.03231
Local -10150.54890-15495.79476-17602.72250 -2106.41837 -1992.53694 1926.88728
n-local -63.19157 -63.56328 -65.84338 0.64368 0.32124 0.91280
augment 9.90358 9.36322 11.81053 -2.17940 -0.58769 -0.53547
Kinetic 2733.77370 2720.21027 2758.42902 -44.11216 -14.19019 -12.90868
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -9.9460749 -9.3196424 -12.0870583 -2.4329226 -0.2278138 0.2555625
in kB -1.7705973 -1.6590800 -2.1517345 -0.4331082 -0.0405553 0.0454952
external PRESSURE = -1.8604706 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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-.581E+02 0.208E+02 -.400E+02 0.595E+02 -.221E+02 0.426E+02 -.137E+01 0.126E+01 -.249E+01 0.202E-03 -.223E-03 0.392E-03
-.705E+02 0.146E+01 0.336E+02 0.725E+02 -.148E+01 -.360E+02 -.197E+01 0.135E-01 0.237E+01 0.415E-03 -.462E-03 0.241E-03
0.111E+02 -.523E+02 -.264E+02 -.128E+02 0.548E+02 0.267E+02 0.170E+01 -.254E+01 -.255E+00 0.143E-04 0.105E-03 0.509E-03
0.552E+00 0.133E+02 -.523E+02 -.158E+01 -.155E+02 0.542E+02 0.104E+01 0.220E+01 -.193E+01 0.230E-05 -.758E-04 0.406E-03
0.252E+02 -.370E+02 0.164E+01 -.282E+02 0.370E+02 -.141E+01 0.298E+01 0.351E-02 -.221E+00 -.681E-03 0.308E-04 0.482E-03
-.230E+02 -.653E+02 0.811E+00 0.240E+02 0.681E+02 -.273E+00 -.103E+01 -.287E+01 -.525E+00 0.127E-03 0.525E-03 0.558E-03
0.183E+02 0.313E+02 0.668E+02 -.217E+02 -.364E+02 -.699E+02 0.350E+01 0.528E+01 0.325E+01 -.534E-03 -.759E-03 -.437E-03
-.895E+02 -.257E+02 0.536E+02 0.959E+02 0.263E+02 -.561E+02 -.657E+01 -.609E+00 0.262E+01 0.873E-03 0.384E-04 -.307E-03
-.791E+02 0.418E+02 -.378E+02 0.838E+02 -.472E+02 0.398E+02 -.454E+01 0.532E+01 -.199E+01 0.382E-03 -.218E-03 0.293E-03
-.678E+02 -.733E+02 0.140E+02 0.715E+02 0.790E+02 -.169E+02 -.360E+01 -.563E+01 0.284E+01 0.369E-03 0.241E-03 0.172E-03
-----------------------------------------------------------------------------------------------
-.406E+02 0.224E+02 0.921E+02 0.384E-12 -.568E-13 -.195E-12 0.406E+02 -.223E+02 -.921E+02 -.263E-01 -.159E-01 0.310E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.80908 10.61565 6.34863 -0.024926 0.076929 -0.036216
11.19433 8.42781 8.54613 0.000584 0.009539 -0.008138
13.90272 10.38285 6.17489 0.040903 0.009089 0.039596
17.45039 7.04247 4.62705 0.029887 -0.003024 0.042545
15.57485 7.78959 6.96242 -0.008137 -0.051235 -0.204881
15.13677 5.05263 4.00584 0.002230 0.006363 -0.004168
10.24477 9.94868 8.01709 -0.021566 0.008496 -0.048386
12.43839 11.51119 6.26923 -0.075371 0.060259 0.009115
7.08840 9.61824 8.35415 -0.064176 0.041097 0.008578
5.41885 7.95948 10.20408 0.006427 -0.012349 0.011451
6.96600 6.64508 7.86583 0.001043 -0.013256 0.004952
17.33962 7.68334 6.39821 0.044068 -0.086960 0.044892
16.96376 5.26355 4.35799 0.015843 0.022941 0.002549
19.28896 10.11231 6.88899 -0.127097 -0.053891 -0.064353
19.02234 12.29057 8.95246 -0.020970 -0.046666 -0.065004
18.10614 12.80797 6.11311 -0.019320 0.019906 -0.088085
10.34341 11.15346 9.14435 0.004476 0.014855 0.024609
8.65638 9.50794 7.89633 0.109272 0.002978 -0.010940
12.50438 12.36115 7.72045 -0.027654 0.104194 -0.114346
12.44896 12.51741 4.94145 -0.020270 0.046828 0.083586
18.22818 6.71655 7.40790 0.090920 0.002279 -0.127763
17.97269 9.20918 6.45849 0.098277 -0.000926 0.079917
17.41687 4.49215 5.77447 -0.008240 -0.016246 0.000046
17.85384 4.52335 3.16063 0.008636 -0.026265 -0.010483
6.49880 8.04474 8.82589 -0.002259 -0.006850 0.000105
7.00261 6.89432 6.16230 -0.005371 0.004612 0.002849
3.99334 8.92600 10.09709 -0.000796 -0.003343 -0.004771
18.82010 11.73344 7.29163 0.055906 -0.020131 0.170175
18.44091 12.41978 4.46921 0.084258 -0.094426 -0.162947
20.60665 12.68732 9.50009 -0.225011 -0.010607 -0.001089
10.80790 9.80425 5.59898 0.015253 0.052884 0.014678
10.04957 11.34712 6.01729 -0.063074 -0.045423 0.003721
11.05731 11.79637 8.94843 -0.006170 0.002847 0.004421
11.09439 7.60740 7.81924 -0.002773 0.000909 -0.002953
10.81481 8.06588 9.51360 -0.003724 0.003378 0.003851
12.26605 8.64625 8.67020 -0.000875 -0.001893 -0.000919
14.88424 10.89017 6.18228 -0.147469 0.000375 -0.015386
13.84952 9.74171 5.27802 -0.010834 0.086555 0.079244
13.86965 9.73302 7.06179 0.022290 0.047683 -0.100405
13.27850 12.92904 7.86783 -0.039734 0.008588 0.025882
13.32544 12.65000 4.54339 -0.078399 0.060077 -0.030866
6.91460 10.53223 9.52448 -0.000793 -0.009566 -0.008231
6.32266 10.15072 7.18839 0.003608 -0.006975 0.006612
5.03185 6.52494 10.32736 0.003701 0.010076 0.001862
6.11005 8.44668 11.43234 0.005906 0.003227 -0.001863
8.34415 6.21083 8.23949 -0.007566 0.002599 -0.004483
5.97228 5.57628 8.17140 0.003871 0.006194 -0.004746
7.79617 7.37291 5.74308 0.002449 0.001919 -0.004349
6.14832 7.10715 5.65236 -0.003456 0.004093 -0.004416
3.98750 9.87802 10.45243 0.004056 0.013683 0.004866
3.31278 8.80633 9.35108 -0.001598 -0.002444 -0.000851
16.86193 7.68283 3.94508 0.025780 -0.006078 0.074268
18.50756 7.14759 4.32710 0.017804 -0.020317 -0.040971
18.12247 5.77725 7.14857 0.089220 -0.064738 0.050013
15.05262 8.41290 6.22741 -0.029577 -0.140840 0.104858
15.50466 8.28476 7.94126 -0.025336 -0.059525 0.023635
15.05091 6.82163 7.00358 0.169700 -0.015949 0.078541
14.85950 3.98996 3.93720 0.000275 -0.011237 -0.000425
14.85745 5.53463 3.05524 -0.005947 -0.001772 0.004031
14.52484 5.50843 4.79867 0.000714 0.000297 0.002410
17.50474 3.52585 5.74004 0.002982 0.002938 0.003372
17.45871 4.44382 2.27951 -0.003130 -0.005632 -0.012377
19.94952 9.53858 8.09681 0.009959 -0.009673 0.024221
20.23867 10.10598 5.73866 0.000488 -0.008822 -0.010234
18.19349 13.52970 9.04606 0.009200 0.006338 0.002266
18.52740 11.22761 9.87272 0.013677 0.007803 -0.002840
16.61309 12.79285 6.22211 -0.015621 0.002081 0.010820
18.61493 14.18497 6.37780 0.001755 0.008588 0.014003
17.94626 11.65384 4.01105 0.057829 0.103134 0.066881
19.39078 12.49540 4.10067 -0.156098 -0.014738 0.072483
21.24343 11.94325 9.76173 0.113056 -0.114723 0.046169
21.11174 13.46517 9.09018 0.087034 0.119892 -0.050184
-----------------------------------------------------------------------------------
total drift: -0.007825 0.048077 -0.005734
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.3010008398 eV
energy without entropy= -383.3444434015 energy(sigma->0) = -383.31548169
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.492 0.013 2.176
2 0.672 1.504 0.017 2.193
3 0.674 1.511 0.017 2.202
4 0.672 1.491 0.013 2.175
5 0.674 1.514 0.017 2.205
6 0.672 1.504 0.017 2.193
7 0.666 0.958 0.334 1.958
8 0.674 0.966 0.320 1.960
9 0.675 0.966 0.274 1.914
10 0.678 0.982 0.237 1.898
11 0.679 0.981 0.235 1.895
12 0.668 0.962 0.335 1.965
13 0.672 0.959 0.318 1.950
14 0.674 0.965 0.270 1.908
15 0.678 0.980 0.236 1.893
16 0.679 0.980 0.241 1.900
17 1.244 2.948 0.011 4.203
18 1.233 2.980 0.004 4.218
19 1.243 2.947 0.010 4.200
20 1.247 2.939 0.011 4.196
21 1.246 2.944 0.011 4.201
22 1.236 2.969 0.005 4.209
23 1.242 2.951 0.010 4.203
24 1.245 2.945 0.010 4.200
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 2.198 0.006 3.178
29 0.962 2.234 0.014 3.209
30 0.964 2.239 0.014 3.217
31 0.159 0.002 0.000 0.161
32 0.158 0.002 0.000 0.160
33 0.148 0.006 0.000 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.160 0.002 0.000 0.162
38 0.161 0.002 0.000 0.164
39 0.162 0.002 0.000 0.164
40 0.154 0.006 0.000 0.160
41 0.155 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 0.161
53 0.159 0.002 0.000 0.161
54 0.149 0.006 0.000 0.155
55 0.163 0.002 0.000 0.166
56 0.162 0.002 0.000 0.164
57 0.161 0.002 0.000 0.163
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 0.153
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 33.11 55.78 3.04 91.93
total amount of memory used by VASP MPI-rank0 1508500. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 8022. 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): 310.686
User time (sec): 306.427
System time (sec): 4.259
Elapsed time (sec): 310.812
Maximum memory used (kb): 2897304.
Average memory used (kb): N/A
Minor page faults: 235278
Major page faults: 0
Voluntary context switches: 3473