iterations/neb0_image05_iter13_OUTCAR.out output for 43: 3.6A-->1.6A 715(amd-3) Si-CH2H...H2HC-Si two dimer closed (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 01:06:08
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 1.87
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 1.10 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 0.507 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 1.87
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 0.375 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 0.495 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 1.49 30 1.72 28 1.76
16 0.607 0.630 0.408- 68 1.49 67 1.50 29 1.73 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 0.413 0.627 0.514- 40 0.97 8 1.68
20 0.412 0.634 0.330- 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 0.385- 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- 70 1.01 69 1.02 16 1.73
30 0.691 0.624 0.634- 71 1.02 72 1.02 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 0.413 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 0.461 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 0.365 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 1.10
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 1.49
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 0.573 0.268- 29 1.02
70 0.650 0.615 0.274- 29 1.01
71 0.712 0.587 0.651- 30 1.02
72 0.708 0.663 0.606- 30 1.02
LATTYP: Found a simple orthorhombic cell.
ALAT = 15.0000000000
B/A-ratio = 1.3333333333
C/A-ratio = 2.0000000000
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, -15.0000000000)
A2 = ( 0.0000000000, 20.0000000000, 0.0000000000)
A3 = ( 30.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 9000.0000
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
position of ions in fractional coordinates (direct lattice)
0.356647580 0.540552480 0.422735240
0.369269290 0.431561970 0.569163500
0.460652180 0.525856310 0.412040590
0.585301720 0.342158560 0.309191140
0.521631270 0.383570100 0.463065540
0.508456550 0.242426700 0.267645180
0.337568450 0.507497490 0.533749260
0.411669210 0.583129430 0.418387480
0.232296480 0.491160030 0.556421730
0.176702390 0.408115470 0.679740200
0.228336590 0.342418350 0.523873780
0.580662500 0.375484830 0.426248080
0.569355840 0.253074580 0.291243520
0.646886520 0.495483480 0.459779210
0.637953970 0.604290840 0.597264220
0.607460100 0.630241840 0.408011820
0.340892320 0.567803300 0.608996270
0.284697530 0.485606010 0.525797370
0.413497010 0.627071110 0.513733680
0.412125000 0.633802130 0.330483460
0.609302860 0.326581240 0.494214690
0.603138200 0.450738130 0.431111890
0.584642520 0.214431270 0.385490160
0.599073160 0.216049330 0.211397330
0.212737840 0.412412940 0.587882590
0.229538270 0.354883460 0.410308360
0.129188040 0.456459720 0.672577220
0.631367220 0.576532340 0.486867670
0.618624650 0.610953740 0.297970740
0.690569460 0.624039890 0.633643370
0.356231730 0.500122640 0.372694990
0.331700130 0.577652050 0.400712260
0.364649960 0.599938850 0.595955960
0.365939280 0.390554340 0.520682330
0.356597330 0.413490300 0.633668570
0.404985370 0.442529160 0.577438750
0.492638910 0.552834080 0.411576120
0.459323040 0.494889830 0.351478900
0.461499640 0.491862890 0.469471130
0.438741570 0.656414640 0.523868590
0.440568330 0.642411260 0.302013630
0.226595580 0.536811540 0.634417610
0.206849310 0.517731870 0.478667500
0.163823300 0.336401990 0.687883770
0.199754950 0.432462690 0.761628310
0.274253950 0.320730920 0.548793400
0.195204430 0.289018700 0.544208440
0.255988680 0.378804730 0.382351880
0.201051140 0.365491750 0.376292460
0.129007500 0.504055610 0.696300020
0.106519850 0.450466950 0.622775760
0.565883970 0.373887150 0.263201950
0.620620770 0.347258060 0.289578940
0.607612710 0.279446830 0.476683770
0.502745170 0.416242870 0.418159130
0.520104510 0.405693900 0.530114370
0.504548600 0.334970870 0.465300880
0.499143240 0.189310120 0.263010120
0.499190160 0.266564700 0.204271830
0.488031700 0.265290580 0.320408240
0.587337490 0.166071620 0.383254750
0.585867190 0.212024230 0.152636010
0.668914190 0.466790150 0.540460720
0.678609930 0.495160750 0.383127930
0.610356040 0.666319260 0.603837080
0.621506320 0.551304150 0.658863690
0.557703740 0.629466520 0.415460600
0.624438500 0.699115120 0.425874670
0.602223270 0.572582540 0.268186740
0.650124350 0.614543280 0.273972940
0.712067310 0.586804660 0.651432970
0.707634100 0.663215100 0.606333310
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)
0.35664758 0.54055248 0.42273524
0.36926929 0.43156197 0.56916350
0.46065218 0.52585631 0.41204059
0.58530172 0.34215856 0.30919114
0.52163127 0.38357010 0.46306554
0.50845655 0.24242670 0.26764518
0.33756845 0.50749749 0.53374926
0.41166921 0.58312943 0.41838748
0.23229648 0.49116003 0.55642173
0.17670239 0.40811547 0.67974020
0.22833659 0.34241835 0.52387378
0.58066250 0.37548483 0.42624808
0.56935584 0.25307458 0.29124352
0.64688652 0.49548348 0.45977921
0.63795397 0.60429084 0.59726422
0.60746010 0.63024184 0.40801182
0.34089232 0.56780330 0.60899627
0.28469753 0.48560601 0.52579737
0.41349701 0.62707111 0.51373368
0.41212500 0.63380213 0.33048346
0.60930286 0.32658124 0.49421469
0.60313820 0.45073813 0.43111189
0.58464252 0.21443127 0.38549016
0.59907316 0.21604933 0.21139733
0.21273784 0.41241294 0.58788259
0.22953827 0.35488346 0.41030836
0.12918804 0.45645972 0.67257722
0.63136722 0.57653234 0.48686767
0.61862465 0.61095374 0.29797074
0.69056946 0.62403989 0.63364337
0.35623173 0.50012264 0.37269499
0.33170013 0.57765205 0.40071226
0.36464996 0.59993885 0.59595596
0.36593928 0.39055434 0.52068233
0.35659733 0.41349030 0.63366857
0.40498537 0.44252916 0.57743875
0.49263891 0.55283408 0.41157612
0.45932304 0.49488983 0.35147890
0.46149964 0.49186289 0.46947113
0.43874157 0.65641464 0.52386859
0.44056833 0.64241126 0.30201363
0.22659558 0.53681154 0.63441761
0.20684931 0.51773187 0.47866750
0.16382330 0.33640199 0.68788377
0.19975495 0.43246269 0.76162831
0.27425395 0.32073092 0.54879340
0.19520443 0.28901870 0.54420844
0.25598868 0.37880473 0.38235188
0.20105114 0.36549175 0.37629246
0.12900750 0.50405561 0.69630002
0.10651985 0.45046695 0.62277576
0.56588397 0.37388715 0.26320195
0.62062077 0.34725806 0.28957894
0.60761271 0.27944683 0.47668377
0.50274517 0.41624287 0.41815913
0.52010451 0.40569390 0.53011437
0.50454860 0.33497087 0.46530088
0.49914324 0.18931012 0.26301012
0.49919016 0.26656470 0.20427183
0.48803170 0.26529058 0.32040824
0.58733749 0.16607162 0.38325475
0.58586719 0.21202423 0.15263601
0.66891419 0.46679015 0.54046072
0.67860993 0.49516075 0.38312793
0.61035604 0.66631926 0.60383708
0.62150632 0.55130415 0.65886369
0.55770374 0.62946652 0.41546060
0.62443850 0.69911512 0.42587467
0.60222327 0.57258254 0.26818674
0.65012435 0.61454328 0.27397294
0.71206731 0.58680466 0.65143297
0.70763410 0.66321510 0.60633331
position of ions in cartesian coordinates (Angst):
10.69942740 10.81104960 6.34102860
11.07807870 8.63123940 8.53745250
13.81956540 10.51712620 6.18060885
17.55905160 6.84317120 4.63786710
15.64893810 7.67140200 6.94598310
15.25369650 4.84853400 4.01467770
10.12705350 10.14994980 8.00623890
12.35007630 11.66258860 6.27581220
6.96889440 9.82320060 8.34632595
5.30107170 8.16230940 10.19610300
6.85009770 6.84836700 7.85810670
17.41987500 7.50969660 6.39372120
17.08067520 5.06149160 4.36865280
19.40659560 9.90966960 6.89668815
19.13861910 12.08581680 8.95896330
18.22380300 12.60483680 6.12017730
10.22676960 11.35606600 9.13494405
8.54092590 9.71212020 7.88696055
12.40491030 12.54142220 7.70600520
12.36375000 12.67604260 4.95725190
18.27908580 6.53162480 7.41322035
18.09414600 9.01476260 6.46667835
17.53927560 4.28862540 5.78235240
17.97219480 4.32098660 3.17095995
6.38213520 8.24825880 8.81823885
6.88614810 7.09766920 6.15462540
3.87564120 9.12919440 10.08865830
18.94101660 11.53064680 7.30301505
18.55873950 12.21907480 4.46956110
20.71708380 12.48079780 9.50465055
10.68695190 10.00245280 5.59042485
9.95100390 11.55304100 6.01068390
10.93949880 11.99877700 8.93933940
10.97817840 7.81108680 7.81023495
10.69791990 8.26980600 9.50502855
12.14956110 8.85058320 8.66158125
14.77916730 11.05668160 6.17364180
13.77969120 9.89779660 5.27218350
13.84498920 9.83725780 7.04206695
13.16224710 13.12829280 7.85802885
13.21704990 12.84822520 4.53020445
6.79786740 10.73623080 9.51626415
6.20547930 10.35463740 7.18001250
4.91469900 6.72803980 10.31825655
5.99264850 8.64925380 11.42442465
8.22761850 6.41461840 8.23190100
5.85613290 5.78037400 8.16312660
7.67966040 7.57609460 5.73527820
6.03153420 7.30983500 5.64438690
3.87022500 10.08111220 10.44450030
3.19559550 9.00933900 9.34163640
16.97651910 7.47774300 3.94802925
18.61862310 6.94516120 4.34368410
18.22838130 5.58893660 7.15025655
15.08235510 8.32485740 6.27238695
15.60313530 8.11387800 7.95171555
15.13645800 6.69941740 6.97951320
14.97429720 3.78620240 3.94515180
14.97570480 5.33129400 3.06407745
14.64095100 5.30581160 4.80612360
17.62012470 3.32143240 5.74882125
17.57601570 4.24048460 2.28954015
20.06742570 9.33580300 8.10691080
20.35829790 9.90321500 5.74691895
18.31068120 13.32638520 9.05755620
18.64518960 11.02608300 9.88295535
16.73111220 12.58933040 6.23190900
18.73315500 13.98230240 6.38812005
18.06669810 11.45165080 4.02280110
19.50373050 12.29086560 4.10959410
21.36201930 11.73609320 9.77149455
21.22902300 13.26430200 9.09499965
--------------------------------------------------------------------------------------------------------
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 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 : 306
total energy-change (2. order) : 0.1619853E+04 (-0.4228547E+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 = 15068.29047653
-Hartree energ DENC = -20585.44336210
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.87475640
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.00914173
eigenvalues EBANDS = -932.72783346
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1619.85313129 eV
energy without entropy = 1619.84398956 energy(sigma->0) = 1619.85008404
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.1319666E+04 (-0.1241676E+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 = 15068.29047653
-Hartree energ DENC = -20585.44336210
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.87475640
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04002893
eigenvalues EBANDS = -2252.42441271
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 300.18743924 eV
energy without entropy = 300.14741030 energy(sigma->0) = 300.17409626
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 364
total energy-change (2. order) :-0.6586011E+03 (-0.6550742E+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 = 15068.29047653
-Hartree energ DENC = -20585.44336210
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.87475640
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01625169
eigenvalues EBANDS = -2911.00169023
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -358.41361553 eV
energy without entropy = -358.42986722 energy(sigma->0) = -358.41903276
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.7497397E+02 (-0.7469710E+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 = 15068.29047653
-Hartree energ DENC = -20585.44336210
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.87475640
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03052017
eigenvalues EBANDS = -2985.98993288
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.38758970 eV
energy without entropy = -433.41810987 energy(sigma->0) = -433.39776309
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.1664131E+01 (-0.1661433E+01)
number of electron 183.9999949 magnetization
augmentation part 8.2917741 magnetization
Broyden mixing:
rms(total) = 0.42663E+01 rms(broyden)= 0.42638E+01
rms(prec ) = 0.44263E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15068.29047653
-Hartree energ DENC = -20585.44336210
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.87475640
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03072706
eigenvalues EBANDS = -2987.65427079
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.05172072 eV
energy without entropy = -435.08244778 energy(sigma->0) = -435.06196307
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.4604033E+02 (-0.1496955E+02)
number of electron 183.9999953 magnetization
augmentation part 6.3988669 magnetization
Broyden mixing:
rms(total) = 0.20851E+01 rms(broyden)= 0.20843E+01
rms(prec ) = 0.21231E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1513
1.1513
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15068.29047653
-Hartree energ DENC = -21011.80940456
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.19887516
PAW double counting = 10133.22697541 -9987.74434660
entropy T*S EENTRO = 0.04473401
eigenvalues EBANDS = -2535.46041111
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.01139557 eV
energy without entropy = -389.05612958 energy(sigma->0) = -389.02630690
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.3493629E+01 (-0.1283373E+01)
number of electron 183.9999952 magnetization
augmentation part 6.1023364 magnetization
Broyden mixing:
rms(total) = 0.10416E+01 rms(broyden)= 0.10414E+01
rms(prec ) = 0.10668E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2884
1.2884 1.2884
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15068.29047653
-Hartree energ DENC = -21152.74695877
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.43836056
PAW double counting = 15058.38178637 -14913.62376108
entropy T*S EENTRO = 0.04661997
eigenvalues EBANDS = -2398.54599534
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.51776617 eV
energy without entropy = -385.56438614 energy(sigma->0) = -385.53330616
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1425293E+01 (-0.2655745E+00)
number of electron 183.9999952 magnetization
augmentation part 6.1985938 magnetization
Broyden mixing:
rms(total) = 0.43119E+00 rms(broyden)= 0.43112E+00
rms(prec ) = 0.44958E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4698
2.2637 1.0729 1.0729
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15068.29047653
-Hartree energ DENC = -21222.61009465
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.38683198
PAW double counting = 17279.05866852 -17134.51042865
entropy T*S EENTRO = 0.01664226
eigenvalues EBANDS = -2330.96627472
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.09247314 eV
energy without entropy = -384.10911540 energy(sigma->0) = -384.09802056
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.5733143E+00 (-0.6191083E-01)
number of electron 183.9999952 magnetization
augmentation part 6.1708513 magnetization
Broyden mixing:
rms(total) = 0.10556E+00 rms(broyden)= 0.10546E+00
rms(prec ) = 0.12503E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4070
2.2636 1.0413 1.0413 1.2816
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15068.29047653
-Hartree energ DENC = -21302.71867749
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.55782094
PAW double counting = 18958.17271082 -18813.92435850
entropy T*S EENTRO = 0.03584999
eigenvalues EBANDS = -2254.17468672
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51915884 eV
energy without entropy = -383.55500883 energy(sigma->0) = -383.53110884
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.4582597E-01 (-0.4192270E-01)
number of electron 183.9999953 magnetization
augmentation part 6.1570724 magnetization
Broyden mixing:
rms(total) = 0.11785E+00 rms(broyden)= 0.11757E+00
rms(prec ) = 0.13514E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2022
2.2727 1.2973 1.0133 1.0133 0.4144
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15068.29047653
-Hartree energ DENC = -21325.61137999
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.18006707
PAW double counting = 19029.81597033 -18885.51987864
entropy T*S EENTRO = 0.03954096
eigenvalues EBANDS = -2231.90983471
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47333287 eV
energy without entropy = -383.51287383 energy(sigma->0) = -383.48651319
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.2532105E-01 (-0.2079110E-01)
number of electron 183.9999952 magnetization
augmentation part 6.1561985 magnetization
Broyden mixing:
rms(total) = 0.75791E-01 rms(broyden)= 0.75480E-01
rms(prec ) = 0.89364E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1004
2.2744 1.3116 0.9644 0.9644 0.7562 0.3315
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15068.29047653
-Hartree energ DENC = -21329.93004173
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.27271055
PAW double counting = 19037.62743064 -18893.31452396
entropy T*S EENTRO = 0.04441420
eigenvalues EBANDS = -2227.68018364
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44801182 eV
energy without entropy = -383.49242602 energy(sigma->0) = -383.46281655
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.8910212E-02 (-0.5441650E-02)
number of electron 183.9999952 magnetization
augmentation part 6.1558475 magnetization
Broyden mixing:
rms(total) = 0.57437E-01 rms(broyden)= 0.57350E-01
rms(prec ) = 0.71768E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1677
2.1233 2.1233 1.1012 1.1012 0.6777 0.6777 0.3695
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15068.29047653
-Hartree energ DENC = -21336.85303848
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.40618778
PAW double counting = 19039.68694411 -18895.34771556
entropy T*S EENTRO = 0.04393900
eigenvalues EBANDS = -2220.90760058
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43910160 eV
energy without entropy = -383.48304060 energy(sigma->0) = -383.45374794
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1281486E-01 (-0.1240281E-01)
number of electron 183.9999952 magnetization
augmentation part 6.1567009 magnetization
Broyden mixing:
rms(total) = 0.65184E-01 rms(broyden)= 0.64928E-01
rms(prec ) = 0.75480E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1655
2.3298 2.3298 1.1320 1.1320 0.8459 0.8459 0.3542 0.3542
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15068.29047653
-Hartree energ DENC = -21355.38022956
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.71135719
PAW double counting = 19005.63538215 -18861.22583392
entropy T*S EENTRO = 0.04427219
eigenvalues EBANDS = -2202.74341691
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42628675 eV
energy without entropy = -383.47055893 energy(sigma->0) = -383.44104414
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.9286294E-02 (-0.5621147E-02)
number of electron 183.9999952 magnetization
augmentation part 6.1549869 magnetization
Broyden mixing:
rms(total) = 0.27757E-01 rms(broyden)= 0.27541E-01
rms(prec ) = 0.37419E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1900
2.6728 2.6728 1.0503 1.0503 0.9806 0.9806 0.4889 0.4889 0.3246
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15068.29047653
-Hartree energ DENC = -21365.93136811
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.91154224
PAW double counting = 19008.01878073 -18863.59010653
entropy T*S EENTRO = 0.04404569
eigenvalues EBANDS = -2192.40207660
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41700045 eV
energy without entropy = -383.46104615 energy(sigma->0) = -383.43168235
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.2081520E-02 (-0.8476390E-03)
number of electron 183.9999952 magnetization
augmentation part 6.1528260 magnetization
Broyden mixing:
rms(total) = 0.19719E-01 rms(broyden)= 0.19650E-01
rms(prec ) = 0.26452E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2212
3.0313 2.5499 1.0576 1.0576 1.1401 1.1401 0.9933 0.4612 0.4612 0.3194
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15068.29047653
-Hartree energ DENC = -21377.49656362
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09889050
PAW double counting = 18993.76012420 -18849.31143418
entropy T*S EENTRO = 0.04453196
eigenvalues EBANDS = -2181.04681296
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41908198 eV
energy without entropy = -383.46361393 energy(sigma->0) = -383.43392596
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.8791205E-02 (-0.4000729E-03)
number of electron 183.9999952 magnetization
augmentation part 6.1513911 magnetization
Broyden mixing:
rms(total) = 0.15015E-01 rms(broyden)= 0.15008E-01
rms(prec ) = 0.20375E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2890
3.4609 2.5157 1.4197 1.4197 1.0720 1.0720 1.0423 0.9178 0.4690 0.4690
0.3207
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15068.29047653
-Hartree energ DENC = -21384.61162074
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16984219
PAW double counting = 18981.78941373 -18837.33461147
entropy T*S EENTRO = 0.04439605
eigenvalues EBANDS = -2174.01747507
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42787318 eV
energy without entropy = -383.47226923 energy(sigma->0) = -383.44267186
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 276
total energy-change (2. order) :-0.1535740E-01 (-0.5601734E-03)
number of electron 183.9999952 magnetization
augmentation part 6.1508470 magnetization
Broyden mixing:
rms(total) = 0.12069E-01 rms(broyden)= 0.12025E-01
rms(prec ) = 0.15004E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3757
4.3889 2.4860 2.2298 0.9968 0.9968 1.1343 1.1343 0.9471 0.9471 0.4635
0.4635 0.3205
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15068.29047653
-Hartree energ DENC = -21394.38002815
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.24670624
PAW double counting = 18964.98195495 -18820.52255555
entropy T*S EENTRO = 0.04540868
eigenvalues EBANDS = -2164.34689887
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44323058 eV
energy without entropy = -383.48863926 energy(sigma->0) = -383.45836681
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.7452450E-02 (-0.3093319E-03)
number of electron 183.9999952 magnetization
augmentation part 6.1501183 magnetization
Broyden mixing:
rms(total) = 0.74049E-02 rms(broyden)= 0.73838E-02
rms(prec ) = 0.89858E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3480
4.6319 2.4829 2.3602 1.0518 1.0518 1.1129 1.1129 1.0512 0.7115 0.7115
0.4628 0.4628 0.3204
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15068.29047653
-Hartree energ DENC = -21399.55583422
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28513863
PAW double counting = 18958.85352912 -18814.39320644
entropy T*S EENTRO = 0.04551866
eigenvalues EBANDS = -2159.21801091
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45068303 eV
energy without entropy = -383.49620169 energy(sigma->0) = -383.46585591
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.5425311E-02 (-0.6107411E-04)
number of electron 183.9999952 magnetization
augmentation part 6.1501629 magnetization
Broyden mixing:
rms(total) = 0.75669E-02 rms(broyden)= 0.75635E-02
rms(prec ) = 0.86830E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3795
4.8005 2.4631 2.4631 1.2887 1.2887 1.1252 1.1252 1.0635 0.8351 0.8351
0.7790 0.4631 0.4631 0.3205
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15068.29047653
-Hartree energ DENC = -21401.05713758
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28518243
PAW double counting = 18959.74055656 -18815.28018983
entropy T*S EENTRO = 0.04598541
eigenvalues EBANDS = -2157.72268745
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45610834 eV
energy without entropy = -383.50209375 energy(sigma->0) = -383.47143681
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.7123494E-02 (-0.5629537E-04)
number of electron 183.9999952 magnetization
augmentation part 6.1501622 magnetization
Broyden mixing:
rms(total) = 0.46131E-02 rms(broyden)= 0.46081E-02
rms(prec ) = 0.56241E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4531
5.7697 2.6332 2.3964 1.5487 1.5487 1.1649 1.0396 1.0396 0.8469 0.8469
0.8578 0.8578 0.4630 0.4630 0.3205
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15068.29047653
-Hartree energ DENC = -21402.66659540
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28610999
PAW double counting = 18966.91271599 -18822.45190617
entropy T*S EENTRO = 0.04694873
eigenvalues EBANDS = -2156.12268709
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46323183 eV
energy without entropy = -383.51018056 energy(sigma->0) = -383.47888141
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) :-0.4584166E-02 (-0.3668522E-04)
number of electron 183.9999952 magnetization
augmentation part 6.1503924 magnetization
Broyden mixing:
rms(total) = 0.43529E-02 rms(broyden)= 0.43464E-02
rms(prec ) = 0.51565E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3680
5.7652 2.6351 2.4038 1.5462 1.5462 1.1563 1.0360 1.0360 0.8474 0.8474
0.8530 0.8530 0.4630 0.4630 0.3205 0.1170
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15068.29047653
-Hartree energ DENC = -21403.95387665
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28075309
PAW double counting = 18966.31409168 -18821.85108607
entropy T*S EENTRO = 0.04816322
eigenvalues EBANDS = -2154.83804338
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46781600 eV
energy without entropy = -383.51597922 energy(sigma->0) = -383.48387041
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.1298566E-03 (-0.9534676E-05)
number of electron 183.9999952 magnetization
augmentation part 6.1504037 magnetization
Broyden mixing:
rms(total) = 0.43649E-02 rms(broyden)= 0.43642E-02
rms(prec ) = 0.51714E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3115
5.7786 2.6211 2.3855 1.5343 1.5343 1.2020 1.0603 1.0603 0.8456 0.8456
0.8552 0.8552 0.4630 0.4630 0.3205 0.2358 0.2358
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15068.29047653
-Hartree energ DENC = -21403.96546187
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28059797
PAW double counting = 18966.31090482 -18821.84794957
entropy T*S EENTRO = 0.04828251
eigenvalues EBANDS = -2154.82650184
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46794586 eV
energy without entropy = -383.51622837 energy(sigma->0) = -383.48404003
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.9440063E-04 (-0.2358470E-06)
number of electron 183.9999952 magnetization
augmentation part 6.1503972 magnetization
Broyden mixing:
rms(total) = 0.43051E-02 rms(broyden)= 0.43049E-02
rms(prec ) = 0.51117E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2906
5.7888 2.6229 2.3801 1.5328 1.5328 1.2142 1.0670 1.0670 0.8467 0.8467
0.8621 0.8436 0.4630 0.4630 0.3205 0.4904 0.4450 0.4450
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15068.29047653
-Hartree energ DENC = -21403.97543997
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28033904
PAW double counting = 18966.44018148 -18821.97710512
entropy T*S EENTRO = 0.04830000
eigenvalues EBANDS = -2154.81649781
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46804026 eV
energy without entropy = -383.51634025 energy(sigma->0) = -383.48414026
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.3628459E-04 (-0.6706182E-07)
number of electron 183.9999952 magnetization
augmentation part 6.1504058 magnetization
Broyden mixing:
rms(total) = 0.43907E-02 rms(broyden)= 0.43907E-02
rms(prec ) = 0.51770E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3966
5.9878 2.2556 2.7047 2.3608 1.5499 1.5499 1.2148 1.0742 1.0742 0.8736
0.8736 0.8401 0.8401 0.7203 0.7203 0.4630 0.4630 0.3205 0.6502
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15068.29047653
-Hartree energ DENC = -21403.97193172
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28033120
PAW double counting = 18966.31779321 -18821.85475191
entropy T*S EENTRO = 0.04825762
eigenvalues EBANDS = -2154.81988450
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46800397 eV
energy without entropy = -383.51626159 energy(sigma->0) = -383.48408985
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 284
total energy-change (2. order) : 0.4216545E-03 (-0.1163893E-04)
number of electron 183.9999952 magnetization
augmentation part 6.1505146 magnetization
Broyden mixing:
rms(total) = 0.76638E-02 rms(broyden)= 0.76612E-02
rms(prec ) = 0.80785E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4157
6.2037 2.7060 2.7619 2.3066 1.5215 1.5215 0.8271 0.8271 1.2284 1.1000
1.1000 0.8525 0.8525 0.8780 0.8780 0.7516 0.7516 0.3205 0.4630 0.4630
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15068.29047653
-Hartree energ DENC = -21403.98986629
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28107559
PAW double counting = 18963.43732219 -18818.97510136
entropy T*S EENTRO = 0.04723470
eigenvalues EBANDS = -2154.80042927
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46758232 eV
energy without entropy = -383.51481702 energy(sigma->0) = -383.48332722
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.1288235E-02 (-0.1514112E-04)
number of electron 183.9999952 magnetization
augmentation part 6.1504885 magnetization
Broyden mixing:
rms(total) = 0.59974E-02 rms(broyden)= 0.59951E-02
rms(prec ) = 0.63390E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5101
6.7596 3.8589 3.0901 2.4002 1.7105 1.2310 1.2310 0.8788 0.8788 1.2664
1.2664 0.9775 0.9775 0.8694 0.8694 0.3205 0.4630 0.4630 0.7262 0.7365
0.7365
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15068.29047653
-Hartree energ DENC = -21404.19911592
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27973541
PAW double counting = 18963.09716514 -18818.63429473
entropy T*S EENTRO = 0.04670027
eigenvalues EBANDS = -2154.59124285
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46887055 eV
energy without entropy = -383.51557082 energy(sigma->0) = -383.48443731
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.2562080E-02 (-0.2114665E-04)
number of electron 183.9999952 magnetization
augmentation part 6.1505712 magnetization
Broyden mixing:
rms(total) = 0.94450E-02 rms(broyden)= 0.94392E-02
rms(prec ) = 0.95825E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5236
7.1131 3.8640 3.2510 2.3633 1.6083 1.4361 1.4361 1.3149 1.3149 0.9032
0.9032 0.9082 0.9082 0.9523 0.9523 0.7756 0.7756 0.7460 0.7460 0.3205
0.4630 0.4630
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15068.29047653
-Hartree energ DENC = -21404.49323433
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27650893
PAW double counting = 18963.18486047 -18818.72286017
entropy T*S EENTRO = 0.04484263
eigenvalues EBANDS = -2154.29373229
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47143263 eV
energy without entropy = -383.51627526 energy(sigma->0) = -383.48638018
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.2068565E-02 (-0.5546461E-04)
number of electron 183.9999952 magnetization
augmentation part 6.1504581 magnetization
Broyden mixing:
rms(total) = 0.40442E-02 rms(broyden)= 0.40401E-02
rms(prec ) = 0.41844E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5022
7.2138 3.9882 3.2717 2.2052 2.2052 1.2876 1.2876 1.1990 1.1990 1.0844
1.0844 0.8555 0.8555 0.8606 0.8606 0.9292 0.9292 0.7406 0.7406 0.3205
0.4630 0.4630 0.5067
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15068.29047653
-Hartree energ DENC = -21404.67972552
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27348619
PAW double counting = 18964.99787750 -18820.53478508
entropy T*S EENTRO = 0.04440886
eigenvalues EBANDS = -2154.10694527
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47350120 eV
energy without entropy = -383.51791006 energy(sigma->0) = -383.48830415
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 284
total energy-change (2. order) :-0.5061166E-03 (-0.2853317E-05)
number of electron 183.9999952 magnetization
augmentation part 6.1504446 magnetization
Broyden mixing:
rms(total) = 0.49149E-02 rms(broyden)= 0.49142E-02
rms(prec ) = 0.50105E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5548
7.4771 4.0424 3.4808 2.2942 2.2942 1.7655 1.7655 1.2001 1.2001 1.1906
1.1906 0.8566 0.8566 0.9487 0.9487 0.8651 0.8651 0.3205 0.4630 0.4630
0.7037 0.7037 0.7419 0.6782
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15068.29047653
-Hartree energ DENC = -21404.68728243
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27292488
PAW double counting = 18965.07835114 -18820.61539938
entropy T*S EENTRO = 0.04406699
eigenvalues EBANDS = -2154.09885064
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47400731 eV
energy without entropy = -383.51807431 energy(sigma->0) = -383.48869631
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 284
total energy-change (2. order) :-0.1399348E-02 (-0.8883011E-05)
number of electron 183.9999952 magnetization
augmentation part 6.1503318 magnetization
Broyden mixing:
rms(total) = 0.26246E-02 rms(broyden)= 0.26233E-02
rms(prec ) = 0.27228E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6102
7.9317 4.0372 4.1956 2.4365 2.4365 2.1950 1.4989 1.4989 1.3922 0.8762
0.8762 1.1038 1.1038 0.9688 0.9688 0.8855 0.8855 0.7973 0.7973 0.3205
0.4630 0.4630 0.7473 0.6870 0.6870
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15068.29047653
-Hartree energ DENC = -21404.76068397
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27135253
PAW double counting = 18967.02922584 -18822.56601909
entropy T*S EENTRO = 0.04358412
eigenvalues EBANDS = -2154.02504821
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47540666 eV
energy without entropy = -383.51899078 energy(sigma->0) = -383.48993470
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.9917869E-03 (-0.1584489E-04)
number of electron 183.9999952 magnetization
augmentation part 6.1501838 magnetization
Broyden mixing:
rms(total) = 0.27456E-02 rms(broyden)= 0.27446E-02
rms(prec ) = 0.27924E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6010
8.0109 4.0203 4.3630 2.4974 2.4974 2.0335 1.6268 1.6268 1.4435 0.8752
0.8752 1.1062 1.1062 1.0008 1.0008 0.8937 0.8937 0.8469 0.8469 0.3205
0.4630 0.4630 0.7068 0.7068 0.7478 0.6541
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15068.29047653
-Hartree energ DENC = -21404.80488341
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26979979
PAW double counting = 18969.08214497 -18824.61841748
entropy T*S EENTRO = 0.04335618
eigenvalues EBANDS = -2153.98058062
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47639845 eV
energy without entropy = -383.51975463 energy(sigma->0) = -383.49085051
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 260
total energy-change (2. order) :-0.1232293E-03 (-0.1291685E-05)
number of electron 183.9999952 magnetization
augmentation part 6.1501902 magnetization
Broyden mixing:
rms(total) = 0.23154E-02 rms(broyden)= 0.23151E-02
rms(prec ) = 0.23461E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6142
8.1071 4.0073 4.7639 2.5824 2.5824 2.1944 1.7310 1.7310 0.8752 0.8752
1.1916 1.1916 1.1229 1.1229 0.9440 0.9440 0.3205 0.4630 0.4630 0.7956
0.7956 0.8167 0.8167 0.9113 0.8130 0.7469 0.6744
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15068.29047653
-Hartree energ DENC = -21404.81374186
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26940093
PAW double counting = 18968.92532138 -18824.46171909
entropy T*S EENTRO = 0.04353652
eigenvalues EBANDS = -2153.97150167
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47652168 eV
energy without entropy = -383.52005819 energy(sigma->0) = -383.49103385
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.1429968E-03 (-0.1508942E-05)
number of electron 183.9999952 magnetization
augmentation part 6.1501855 magnetization
Broyden mixing:
rms(total) = 0.19830E-02 rms(broyden)= 0.19827E-02
rms(prec ) = 0.20003E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6176
8.4345 4.9679 4.0007 2.5896 2.5896 1.8305 1.8305 1.3617 1.3617 1.4457
1.4457 0.8786 0.8786 1.0727 1.0727 0.8898 0.8898 0.8246 0.8246 0.9485
0.9485 0.3205 0.4630 0.4630 0.7812 0.7812 0.7412 0.6558
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15068.29047653
-Hartree energ DENC = -21404.82142945
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26926395
PAW double counting = 18969.08999038 -18824.62649044
entropy T*S EENTRO = 0.04370760
eigenvalues EBANDS = -2153.96388884
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47666468 eV
energy without entropy = -383.52037228 energy(sigma->0) = -383.49123388
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.5505822E-04 (-0.4310384E-06)
number of electron 183.9999952 magnetization
augmentation part 6.1501977 magnetization
Broyden mixing:
rms(total) = 0.16438E-02 rms(broyden)= 0.16437E-02
rms(prec ) = 0.16591E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6420
8.5540 5.2246 3.9968 2.7339 2.5441 2.2933 2.2933 1.4321 1.4321 1.4884
0.8771 0.8771 1.2171 1.2171 1.0787 1.0787 0.3205 0.4630 0.4630 0.8738
0.8738 0.8254 0.8254 0.7959 0.7959 0.8391 0.8391 0.6975 0.6679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15068.29047653
-Hartree energ DENC = -21404.83824037
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26926828
PAW double counting = 18969.16329547 -18824.69980010
entropy T*S EENTRO = 0.04380062
eigenvalues EBANDS = -2153.94722576
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47671973 eV
energy without entropy = -383.52052035 energy(sigma->0) = -383.49131994
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.8690513E-04 (-0.8994577E-06)
number of electron 183.9999952 magnetization
augmentation part 6.1501997 magnetization
Broyden mixing:
rms(total) = 0.72392E-03 rms(broyden)= 0.72347E-03
rms(prec ) = 0.73654E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6368
8.5948 5.3482 3.9980 2.5395 2.5395 2.6398 2.6398 1.5921 1.5921 0.8762
0.8762 1.1751 1.1751 1.0655 1.0655 1.0865 1.0806 1.0806 0.8543 0.8543
0.7957 0.7957 0.3205 0.4630 0.4630 0.7510 0.7510 0.7300 0.6804 0.6804
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15068.29047653
-Hartree energ DENC = -21404.84369775
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26920288
PAW double counting = 18968.78339253 -18824.32007083
entropy T*S EENTRO = 0.04396892
eigenvalues EBANDS = -2153.94178451
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47680664 eV
energy without entropy = -383.52077556 energy(sigma->0) = -383.49146295
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.3491792E-04 (-0.7423059E-06)
number of electron 183.9999952 magnetization
augmentation part 6.1502211 magnetization
Broyden mixing:
rms(total) = 0.43823E-03 rms(broyden)= 0.43779E-03
rms(prec ) = 0.45069E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6194
8.6150 5.4142 3.9999 2.5892 2.5892 2.6473 2.6473 1.5593 1.5593 1.2567
1.2567 0.8764 0.8764 1.2507 1.1302 1.1302 1.0039 1.0039 0.8639 0.8639
0.7924 0.7924 0.3205 0.4630 0.4630 0.7256 0.7256 0.7151 0.7151 0.6876
0.6676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15068.29047653
-Hartree energ DENC = -21404.83853667
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26894967
PAW double counting = 18968.33953037 -18823.87631942
entropy T*S EENTRO = 0.04397905
eigenvalues EBANDS = -2153.94662668
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47684156 eV
energy without entropy = -383.52082061 energy(sigma->0) = -383.49150124
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.1535995E-04 (-0.1348641E-06)
number of electron 183.9999952 magnetization
augmentation part 6.1502314 magnetization
Broyden mixing:
rms(total) = 0.76653E-03 rms(broyden)= 0.76644E-03
rms(prec ) = 0.77551E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6290
8.7130 5.5373 4.0015 2.6451 2.6451 2.8315 2.5527 1.5260 1.5260 1.3904
1.3904 1.2724 0.8759 0.8759 1.1777 1.1777 1.0032 1.0032 0.9092 0.9092
0.8197 0.8197 0.8092 0.8092 0.3205 0.4630 0.4630 0.7806 0.7806 0.7583
0.6706 0.6706
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15068.29047653
-Hartree energ DENC = -21404.83272239
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26887932
PAW double counting = 18968.05411956 -18823.59095850
entropy T*S EENTRO = 0.04391098
eigenvalues EBANDS = -2153.95226801
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47685692 eV
energy without entropy = -383.52076790 energy(sigma->0) = -383.49149391
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.1829726E-04 (-0.1141759E-06)
number of electron 183.9999952 magnetization
augmentation part 6.1502432 magnetization
Broyden mixing:
rms(total) = 0.84626E-03 rms(broyden)= 0.84612E-03
rms(prec ) = 0.85422E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6365
8.8313 5.7530 4.0013 3.1346 2.5814 2.5814 2.4249 1.5169 1.5169 1.3365
1.3365 1.4299 1.4299 1.3303 0.8758 0.8758 1.0138 1.0138 0.9718 0.9718
0.8782 0.8782 0.8126 0.8126 0.3205 0.4630 0.4630 0.7708 0.7708 0.7755
0.7755 0.6779 0.6779
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15068.29047653
-Hartree energ DENC = -21404.82774994
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26888212
PAW double counting = 18967.89734923 -18823.43418149
entropy T*S EENTRO = 0.04381532
eigenvalues EBANDS = -2153.95717257
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47687521 eV
energy without entropy = -383.52069054 energy(sigma->0) = -383.49148032
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1014306E-04 (-0.1801809E-06)
number of electron 183.9999952 magnetization
augmentation part 6.1502343 magnetization
Broyden mixing:
rms(total) = 0.38538E-03 rms(broyden)= 0.38532E-03
rms(prec ) = 0.38849E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6057
8.8443 5.7439 4.0012 3.1485 2.5577 2.5577 2.4117 1.5427 1.5427 1.3853
1.3853 1.5128 1.5128 0.8760 0.8760 1.1412 1.0408 1.0408 1.0008 1.0008
0.8789 0.8789 0.8086 0.8086 0.3205 0.4630 0.4630 0.7606 0.7606 0.7623
0.7623 0.7043 0.6607 0.4390
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15068.29047653
-Hartree energ DENC = -21404.83092094
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26903293
PAW double counting = 18968.08831690 -18823.62509674
entropy T*S EENTRO = 0.04380878
eigenvalues EBANDS = -2153.95420841
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47688536 eV
energy without entropy = -383.52069414 energy(sigma->0) = -383.49148828
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.2313634E-05 (-0.3867511E-07)
number of electron 183.9999952 magnetization
augmentation part 6.1502343 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15068.29047653
-Hartree energ DENC = -21404.83080525
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26905377
PAW double counting = 18968.17017325 -18823.70693629
entropy T*S EENTRO = 0.04380243
eigenvalues EBANDS = -2153.95435770
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47688767 eV
energy without entropy = -383.52069010 energy(sigma->0) = -383.49148848
--------------------------------------------------------------------------------------------------------
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 -57.6031 2 -57.5303 3 -57.8753 4 -57.6960 5 -57.5725
6 -58.0318 7 -93.1753 8 -93.4449 9 -93.3126 10 -93.0311
11 -92.9834 12 -93.2211 13 -93.5953 14 -93.2742 15 -93.0213
16 -93.1434 17 -79.4736 18 -79.9272 19 -80.3975 20 -80.1430
21 -79.5478 22 -79.9175 23 -80.5094 24 -80.2867 25 -72.2009
26 -72.3804 27 -72.5247 28 -72.1317 29 -72.5514 30 -72.4409
31 -41.7130 32 -41.6353 33 -43.5352 34 -41.3428 35 -41.2886
36 -41.3689 37 -41.7050 38 -41.7626 39 -41.6879 40 -44.7458
41 -44.5693 42 -40.0719 43 -39.9742 44 -40.0329 45 -40.0272
46 -39.9388 47 -40.0163 48 -43.0915 49 -43.1033 50 -43.2186
51 -43.2282 52 -41.8270 53 -41.7296 54 -43.6235 55 -41.4679
56 -41.4086 57 -41.4657 58 -41.8143 59 -41.8682 60 -41.8017
61 -44.8151 62 -44.7146 63 -40.0470 64 -39.9967 65 -40.0828
66 -40.0474 67 -40.1223 68 -40.1219 69 -43.2910 70 -43.2870
71 -43.1238 72 -43.1269
E-fermi : -5.3718 XC(G=0): -1.0360 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0681 2.00000
2 -24.9113 2.00000
3 -24.5022 2.00000
4 -24.4061 2.00000
5 -24.2550 2.00000
6 -24.2134 2.00000
7 -23.7281 2.00000
8 -23.6864 2.00000
9 -20.7734 2.00000
10 -20.7067 2.00000
11 -20.5654 2.00000
12 -20.5215 2.00000
13 -19.7835 2.00000
14 -19.7571 2.00000
15 -17.3368 2.00000
16 -17.2423 2.00000
17 -16.8639 2.00000
18 -16.7300 2.00000
19 -16.4366 2.00000
20 -16.3385 2.00000
21 -13.7450 2.00000
22 -13.7349 2.00000
23 -13.4552 2.00000
24 -13.3307 2.00000
25 -12.9960 2.00000
26 -12.9945 2.00000
27 -12.5384 2.00000
28 -12.4093 2.00000
29 -12.4046 2.00000
30 -12.3475 2.00000
31 -11.8130 2.00000
32 -11.7720 2.00000
33 -11.6764 2.00000
34 -11.6315 2.00000
35 -11.5354 2.00000
36 -11.5021 2.00000
37 -10.7079 2.00000
38 -10.6534 2.00000
39 -10.3172 2.00000
40 -10.2679 2.00000
41 -10.0569 2.00000
42 -9.9885 2.00000
43 -9.8841 2.00000
44 -9.8321 2.00000
45 -9.8063 2.00000
46 -9.7981 2.00000
47 -9.7198 2.00000
48 -9.6394 2.00000
49 -9.5160 2.00000
50 -9.4938 2.00000
51 -9.3922 2.00000
52 -9.3475 2.00000
53 -9.2440 2.00000
54 -9.1861 2.00000
55 -9.1510 2.00000
56 -9.1119 2.00000
57 -8.8446 2.00000
58 -8.8225 2.00000
59 -8.7477 2.00000
60 -8.6887 2.00000
61 -8.6323 2.00000
62 -8.4958 2.00000
63 -8.3046 2.00000
64 -8.2738 2.00000
65 -8.2194 2.00000
66 -8.1549 2.00000
67 -8.0288 2.00000
68 -8.0021 2.00000
69 -7.8530 2.00000
70 -7.7839 2.00000
71 -7.7263 2.00000
72 -7.5808 2.00000
73 -7.4758 2.00000
74 -7.3890 2.00000
75 -7.3170 2.00000
76 -7.2764 2.00000
77 -7.2099 2.00000
78 -7.1283 2.00000
79 -7.0700 2.00000
80 -7.0339 2.00000
81 -6.8774 2.00000
82 -6.8345 2.00000
83 -6.7323 2.00000
84 -6.6316 2.00000
85 -6.2831 2.00000
86 -6.2526 2.00000
87 -6.0387 2.00003
88 -6.0246 2.00004
89 -5.7586 2.01967
90 -5.5962 2.06719
91 -5.5506 2.02059
92 -5.5044 1.89249
93 -0.9336 -0.00000
94 -0.7080 -0.00000
95 -0.5415 -0.00000
96 -0.4802 -0.00000
97 -0.3025 -0.00000
98 -0.2748 -0.00000
99 -0.1094 -0.00000
100 -0.0331 0.00000
101 0.0506 0.00000
102 0.1972 0.00000
103 0.2194 0.00000
104 0.2440 0.00000
105 0.2932 0.00000
106 0.3519 0.00000
107 0.4109 0.00000
108 0.4265 0.00000
109 0.4851 0.00000
110 0.5012 0.00000
111 0.5285 0.00000
112 0.5754 0.00000
113 0.6124 0.00000
114 0.6712 0.00000
115 0.7074 0.00000
116 0.7150 0.00000
117 0.7423 0.00000
118 0.7796 0.00000
119 0.8202 0.00000
120 0.8423 0.00000
121 0.8555 0.00000
122 0.8853 0.00000
123 0.9155 0.00000
124 0.9293 0.00000
125 0.9958 0.00000
126 1.0225 0.00000
127 1.0561 0.00000
128 1.0663 0.00000
129 1.0862 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 13.538 0.000 -0.003 -0.001 -0.001 0.011 0.004
13.538 18.002 0.000 -0.004 -0.002 -0.001 0.014 0.006
0.000 0.000 -4.317 -0.002 0.003 8.447 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 8.440
-0.001 -0.001 8.447 0.004 -0.005 -18.664 -0.008 0.010
0.011 0.014 0.004 8.440 0.002 -0.008 -18.650 -0.004
0.004 0.006 -0.005 0.002 8.440 0.010 -0.004 -18.651
total augmentation occupancy for first ion, spin component: 1
7.271 -3.083 0.020 -0.195 -0.116 0.003 -0.030 -0.018
-3.083 1.333 -0.014 0.157 0.085 -0.001 0.017 0.010
0.020 -0.014 1.593 -0.006 0.003 0.137 0.005 -0.006
-0.195 0.157 -0.006 1.600 -0.007 0.005 0.128 0.002
-0.116 0.085 0.003 -0.007 1.595 -0.006 0.002 0.129
0.003 -0.001 0.137 0.005 -0.006 0.012 0.001 -0.001
-0.030 0.017 0.005 0.128 0.002 0.001 0.011 0.000
-0.018 0.010 -0.006 0.002 0.129 -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 3078.45605 5607.21351 6382.60866 1067.85503 1074.90769 -930.54723
Hartree 5146.62329 7635.07713 8623.12342 842.22284 910.64263 -888.41632
E(xc) -724.17782 -723.67778 -724.21993 0.67293 0.40358 0.01059
Local -10205.28879-15205.05016-17010.56121 -1867.34302 -1972.18022 1831.60481
n-local -63.33934 -63.72630 -66.43164 0.38886 0.50841 1.18006
augment 10.05325 9.32798 11.91192 -2.15453 -0.59740 -0.50722
Kinetic 2734.50800 2717.72944 2759.37508 -42.09524 -13.66959 -12.99804
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.4026135 -10.3434239 -11.4309439 -0.4531306 0.0151034 0.3266517
in kB -1.8518702 -1.8413332 -2.0349332 -0.0806662 0.0026887 0.0581504
external PRESSURE = -1.9093789 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
-----------------------------------------------------------------------------------------------
0.923E+02 -.167E+02 0.116E+03 -.910E+02 0.165E+02 -.113E+03 -.138E+01 0.217E+00 -.340E+01 0.223E-03 -.577E-05 -.118E-05
-.229E+02 0.127E+03 -.796E+02 0.212E+02 -.124E+03 0.788E+02 0.172E+01 -.247E+01 0.782E+00 0.190E-03 0.376E-04 0.145E-03
-.382E+02 0.388E+01 0.446E+02 0.359E+02 -.199E+01 -.441E+02 0.231E+01 -.187E+01 -.428E+00 0.109E-03 0.369E-04 -.997E-05
-.677E+02 -.676E+01 0.124E+03 0.665E+02 0.527E+01 -.121E+03 0.115E+01 0.148E+01 -.328E+01 -.424E-04 0.131E-03 0.130E-03
0.760E+02 0.500E+02 -.671E+02 -.730E+02 -.501E+02 0.662E+02 -.302E+01 0.992E-01 0.858E+00 0.394E-04 0.669E-04 0.941E-04
0.117E+03 0.918E+02 0.740E+02 -.114E+03 -.915E+02 -.732E+02 -.294E+01 -.213E+00 -.840E+00 0.127E-03 0.156E-03 0.120E-03
0.141E+02 0.212E+02 -.325E+01 -.105E+02 -.214E+02 0.320E+01 -.355E+01 0.173E+00 0.687E-01 0.252E-03 0.440E-05 0.111E-03
0.113E+02 -.286E+02 0.581E+02 -.105E+02 0.251E+02 -.590E+02 -.783E+00 0.347E+01 0.871E+00 0.220E-03 -.885E-04 0.485E-04
0.176E+03 -.127E+03 -.126E+02 -.178E+03 0.129E+03 0.132E+02 0.237E+01 -.205E+01 -.619E+00 0.150E-03 0.250E-03 0.136E-04
0.928E+02 0.762E+02 -.134E+03 -.932E+02 -.770E+02 0.137E+03 0.384E+00 0.882E+00 -.222E+01 0.241E-03 -.995E-04 0.189E-03
0.638E+02 0.184E+03 -.165E+02 -.633E+02 -.186E+03 0.158E+02 -.544E+00 0.237E+01 0.691E+00 0.130E-03 -.130E-03 -.149E-03
-.479E+01 0.380E+02 0.777E+01 0.238E+01 -.405E+02 -.787E+01 0.245E+01 0.252E+01 0.998E-01 -.736E-04 0.463E-04 0.103E-03
0.115E+02 0.534E+02 0.778E+02 -.140E+02 -.514E+02 -.787E+02 0.244E+01 -.198E+01 0.926E+00 -.425E-04 0.130E-03 0.129E-03
-.233E+03 0.120E+02 -.189E+02 0.237E+03 -.120E+02 0.197E+02 -.332E+01 0.227E-01 -.852E+00 -.432E-04 0.234E-03 0.170E-03
-.161E+02 -.759E+02 -.133E+03 0.152E+02 0.764E+02 0.135E+03 0.684E+00 -.514E+00 -.238E+01 -.654E-04 -.134E-03 -.220E-03
-.122E+02 -.179E+03 0.187E+02 0.114E+02 0.180E+03 -.196E+02 0.786E+00 -.160E+01 0.751E+00 -.545E-05 -.133E-03 0.495E-04
0.113E+03 -.187E+03 -.278E+03 -.139E+03 0.186E+03 0.306E+03 0.251E+02 0.153E+01 -.286E+02 0.206E-03 -.113E-03 0.265E-03
0.148E+03 -.357E+01 0.472E+02 -.147E+03 -.634E+01 -.582E+02 -.965E+00 0.990E+01 0.110E+02 0.308E-03 0.206E-04 0.122E-03
-.603E+01 -.254E+03 -.163E+03 -.231E+02 0.246E+03 0.181E+03 0.291E+02 0.799E+01 -.174E+02 0.297E-03 -.986E-04 0.451E-04
0.853E+02 -.236E+03 0.243E+03 -.121E+03 0.247E+03 -.250E+03 0.355E+02 -.117E+02 0.739E+01 0.297E-03 -.248E-03 0.674E-04
-.227E+03 0.145E+03 -.255E+03 0.245E+03 -.128E+03 0.284E+03 -.180E+02 -.172E+02 -.291E+02 -.804E-04 0.748E-04 0.197E-03
-.989E+02 -.570E+02 0.226E+02 0.865E+02 0.681E+02 -.290E+02 0.124E+02 -.111E+02 0.636E+01 -.270E-04 0.770E-04 0.156E-03
-.979E+02 0.257E+03 -.139E+03 0.103E+03 -.232E+03 0.165E+03 -.480E+01 -.246E+02 -.250E+02 0.127E-05 0.143E-03 0.293E-03
-.205E+03 0.184E+03 0.206E+03 0.239E+03 -.195E+03 -.191E+03 -.334E+02 0.104E+02 -.143E+02 -.113E-03 0.248E-03 0.204E-03
0.131E+03 0.637E+02 -.546E+02 -.130E+03 -.652E+02 0.552E+02 -.299E+00 0.157E+01 -.640E+00 0.170E-03 0.460E-04 0.259E-04
0.105E+03 0.132E+03 0.161E+03 -.103E+03 -.148E+03 -.158E+03 -.236E+01 0.152E+02 -.264E+01 -.146E-05 0.803E-04 -.107E-03
0.210E+03 -.305E+02 -.701E+02 -.209E+03 0.209E+02 0.794E+02 -.313E+00 0.960E+01 -.932E+01 0.775E-04 0.121E-03 -.209E-03
-.113E+03 -.980E+02 -.414E+02 0.113E+03 0.988E+02 0.415E+02 -.595E+00 -.790E+00 -.674E-01 0.108E-03 -.395E-04 0.320E-03
-.845E+02 -.130E+03 0.178E+03 0.766E+02 0.144E+03 -.178E+03 0.782E+01 -.135E+02 -.114E+00 0.241E-04 -.123E-03 -.389E-04
-.175E+03 -.937E+02 -.126E+03 0.166E+03 0.976E+02 0.137E+03 0.103E+02 -.382E+01 -.108E+02 -.350E-03 -.194E-04 0.145E-03
0.209E+02 0.431E+02 0.690E+02 -.210E+02 -.470E+02 -.726E+02 0.113E+00 0.384E+01 0.360E+01 0.486E-04 0.787E-05 -.105E-04
0.661E+02 -.539E+02 0.447E+02 -.697E+02 0.574E+02 -.463E+02 0.360E+01 -.352E+01 0.162E+01 0.445E-04 -.104E-04 -.377E-05
-.385E+02 -.852E+02 -.289E+02 0.444E+02 0.906E+02 0.275E+02 -.582E+01 -.540E+01 0.144E+01 0.440E-04 -.177E-04 0.208E-04
0.330E+01 0.721E+02 0.264E+02 -.378E+01 -.762E+02 -.300E+02 0.483E+00 0.404E+01 0.350E+01 0.505E-04 0.182E-04 0.372E-04
0.129E+02 0.440E+02 -.724E+02 -.148E+02 -.458E+02 0.771E+02 0.184E+01 0.179E+01 -.474E+01 0.493E-04 0.572E-05 0.570E-04
-.520E+02 0.155E+02 -.315E+02 0.572E+02 -.145E+02 0.322E+02 -.522E+01 -.102E+01 -.653E+00 0.308E-04 0.190E-05 0.443E-04
-.498E+02 -.353E+02 0.786E+01 0.546E+02 0.379E+02 -.788E+01 -.473E+01 -.257E+01 0.933E-02 -.417E-04 -.265E-04 0.259E-05
0.255E+01 0.320E+02 0.660E+02 -.275E+01 -.350E+02 -.705E+02 0.169E+00 0.303E+01 0.442E+01 0.233E-04 0.438E-04 0.311E-04
-.590E+01 0.322E+02 -.431E+02 0.603E+01 -.356E+02 0.474E+02 -.183E+00 0.339E+01 -.427E+01 0.235E-04 0.480E-04 -.292E-04
-.719E+02 -.920E+02 -.362E+02 0.783E+02 0.971E+02 0.377E+02 -.638E+01 -.509E+01 -.150E+01 0.822E-05 -.466E-04 0.276E-05
-.721E+02 -.484E+02 0.715E+02 0.792E+02 0.500E+02 -.753E+02 -.717E+01 -.162E+01 0.384E+01 0.428E-04 -.478E-04 0.847E-05
0.302E+02 -.470E+02 -.379E+02 -.305E+02 0.489E+02 0.403E+02 0.306E+00 -.192E+01 -.241E+01 0.401E-04 0.167E-04 0.275E-04
0.523E+02 -.356E+02 0.375E+02 -.539E+02 0.367E+02 -.399E+02 0.158E+01 -.110E+01 0.242E+01 -.872E-05 0.178E-04 -.166E-04
0.327E+02 0.507E+02 -.233E+02 -.335E+02 -.536E+02 0.236E+02 0.819E+00 0.299E+01 -.285E+00 0.475E-04 -.133E-04 0.736E-05
0.256E+01 -.330E+01 -.555E+02 -.112E+01 0.429E+01 0.580E+02 -.144E+01 -.990E+00 -.256E+01 0.966E-04 0.673E-05 0.520E-04
-.180E+02 0.495E+02 -.140E+02 0.209E+02 -.504E+02 0.148E+02 -.284E+01 0.909E+00 -.780E+00 0.515E-04 -.239E-05 0.429E-04
0.399E+02 0.565E+02 -.510E+01 -.419E+02 -.588E+02 0.573E+01 0.205E+01 0.225E+01 -.630E+00 0.171E-04 0.311E-05 0.285E-05
-.346E+02 -.107E+02 0.612E+02 0.403E+02 0.140E+02 -.642E+02 -.566E+01 -.330E+01 0.300E+01 -.498E-04 -.246E-04 0.107E-04
0.838E+02 0.133E+01 0.623E+02 -.898E+02 0.617E-01 -.660E+02 0.602E+01 -.139E+01 0.364E+01 0.721E-04 -.414E-05 0.293E-04
0.338E+02 -.777E+02 -.371E+02 -.339E+02 0.844E+02 0.397E+02 0.682E-01 -.674E+01 -.262E+01 0.190E-04 0.202E-03 0.410E-04
0.837E+02 0.419E+01 0.468E+02 -.886E+02 -.508E+01 -.520E+02 0.486E+01 0.892E+00 0.523E+01 -.131E-03 -.198E-05 -.189E-03
0.186E+02 -.344E+02 0.681E+02 -.213E+02 0.375E+02 -.714E+02 0.273E+01 -.305E+01 0.329E+01 -.250E-04 0.516E-04 -.614E-05
-.834E+02 -.462E+01 0.440E+02 0.885E+02 0.514E+01 -.455E+02 -.507E+01 -.511E+00 0.144E+01 -.649E-05 0.312E-04 0.183E-04
-.318E+02 0.101E+03 -.195E+02 0.315E+02 -.109E+03 0.176E+02 0.291E+00 0.780E+01 0.200E+01 -.141E-04 0.351E-05 0.389E-04
0.370E+02 -.151E+02 0.304E+02 -.398E+02 0.184E+02 -.337E+02 0.284E+01 -.327E+01 0.331E+01 0.170E-04 0.137E-04 0.178E-04
0.120E+02 -.849E+01 -.748E+02 -.122E+02 0.106E+02 0.798E+02 0.234E+00 -.216E+01 -.493E+01 0.562E-05 0.159E-05 0.237E-04
0.444E+02 0.626E+02 -.200E+02 -.469E+02 -.674E+02 0.203E+02 0.254E+01 0.473E+01 -.213E+00 0.232E-04 0.276E-04 0.364E-04
0.370E+02 0.762E+02 0.160E+02 -.385E+02 -.814E+02 -.164E+02 0.142E+01 0.518E+01 0.338E+00 0.273E-04 0.178E-04 0.239E-04
0.359E+02 -.720E+01 0.681E+02 -.373E+02 0.953E+01 -.727E+02 0.142E+01 -.233E+01 0.459E+01 0.142E-04 0.566E-04 -.110E-04
0.577E+02 0.389E+01 -.235E+02 -.608E+02 -.167E+01 0.274E+02 0.304E+01 -.222E+01 -.386E+01 0.190E-04 0.434E-04 0.356E-04
-.219E+02 0.127E+03 -.137E+02 0.227E+02 -.135E+03 0.136E+02 -.779E+00 0.824E+01 0.878E-01 -.242E-05 -.675E-05 0.528E-04
0.158E+02 0.303E+02 0.111E+03 -.190E+02 -.311E+02 -.119E+03 0.317E+01 0.810E+00 0.762E+01 -.363E-04 0.292E-04 -.379E-04
-.572E+02 0.214E+02 -.399E+02 0.585E+02 -.227E+02 0.424E+02 -.136E+01 0.125E+01 -.248E+01 -.273E-04 0.543E-04 0.417E-05
-.698E+02 0.191E+01 0.335E+02 0.717E+02 -.193E+01 -.358E+02 -.197E+01 0.145E-01 0.237E+01 -.251E-04 0.191E-04 0.482E-04
0.113E+02 -.516E+02 -.264E+02 -.130E+02 0.541E+02 0.267E+02 0.169E+01 -.254E+01 -.267E+00 0.287E-04 -.525E-04 -.148E-04
0.123E+01 0.139E+02 -.521E+02 -.226E+01 -.161E+02 0.540E+02 0.104E+01 0.219E+01 -.194E+01 0.113E-04 0.740E-05 -.337E-04
0.250E+02 -.349E+02 0.148E+01 -.280E+02 0.349E+02 -.125E+01 0.298E+01 0.906E-02 -.230E+00 0.954E-05 -.994E-05 0.338E-04
-.230E+02 -.646E+02 0.760E+00 0.240E+02 0.675E+02 -.227E+00 -.102E+01 -.286E+01 -.532E+00 -.116E-04 -.436E-04 0.254E-04
0.192E+02 0.328E+02 0.660E+02 -.228E+02 -.383E+02 -.693E+02 0.357E+01 0.540E+01 0.324E+01 0.774E-04 0.153E-03 0.734E-04
-.898E+02 -.250E+02 0.534E+02 0.967E+02 0.257E+02 -.561E+02 -.675E+01 -.604E+00 0.264E+01 -.210E-03 -.178E-04 0.783E-04
-.786E+02 0.414E+02 -.378E+02 0.829E+02 -.465E+02 0.397E+02 -.447E+01 0.517E+01 -.197E+01 0.428E-04 -.124E-03 0.225E-04
-.674E+02 -.726E+02 0.136E+02 0.708E+02 0.779E+02 -.163E+02 -.353E+01 -.549E+01 0.275E+01 0.251E-04 0.870E-04 -.725E-04
-----------------------------------------------------------------------------------------------
-.427E+02 0.218E+02 0.927E+02 -.256E-12 0.298E-12 -.185E-12 0.427E+02 -.218E+02 -.927E+02 0.275E-02 0.119E-02 0.293E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.69943 10.81105 6.34103 -0.019476 0.009537 0.000180
11.07808 8.63124 8.53745 -0.005430 0.000941 0.000708
13.81957 10.51713 6.18061 -0.003613 0.013621 0.013891
17.55905 6.84317 4.63787 0.010166 -0.013303 -0.006676
15.64894 7.67140 6.94598 -0.025370 -0.028215 -0.022491
15.25370 4.84853 4.01468 0.002037 -0.004071 0.000741
10.12705 10.14995 8.00624 0.048773 0.024832 0.013470
12.35008 11.66259 6.27581 0.011154 0.015181 -0.017082
6.96889 9.82320 8.34633 0.049720 -0.001449 -0.013343
5.30107 8.16231 10.19610 0.000291 0.000504 0.009208
6.85010 6.84837 7.85811 0.002361 0.000496 0.004832
17.41988 7.50970 6.39372 0.031972 0.001167 0.000443
17.08068 5.06149 4.36865 -0.004983 0.005502 -0.000154
19.40660 9.90967 6.89669 0.017089 0.017902 0.002521
19.13862 12.08582 8.95896 -0.159113 -0.044486 -0.040284
18.22380 12.60484 6.12018 0.037204 -0.034112 -0.142023
10.22677 11.35607 9.13494 -0.029348 -0.028619 0.002563
8.54093 9.71212 7.88696 -0.080074 -0.007094 0.007912
12.40491 12.54142 7.70601 -0.027590 0.030018 0.011313
12.36375 12.67604 4.95725 -0.045737 0.045383 -0.008244
18.27909 6.53162 7.41322 0.067500 -0.054604 0.008203
18.09415 9.01476 6.46668 -0.022104 -0.031051 -0.002503
17.53928 4.28863 5.78235 0.005665 -0.015531 0.006822
17.97219 4.32099 3.17096 -0.003771 -0.003813 -0.028188
6.38214 8.24826 8.81824 -0.002875 0.003712 -0.002225
6.88615 7.09767 6.15463 -0.018690 0.004572 -0.002544
3.87564 9.12919 10.08866 -0.005024 -0.009103 -0.014217
18.94102 11.53065 7.30302 0.007060 0.013480 0.010787
18.55874 12.21907 4.46956 -0.149674 0.076084 0.224760
20.71708 12.48080 9.50465 0.322725 0.074366 0.014343
10.68695 10.00245 5.59042 0.007392 0.003844 -0.002614
9.95100 11.55304 6.01068 -0.029970 -0.001170 -0.003738
10.93950 11.99878 8.93934 0.022352 0.017338 -0.007535
10.97818 7.81109 7.81023 0.000144 -0.003817 -0.000030
10.69792 8.26981 9.50503 0.001683 -0.000768 0.000012
12.14956 8.85058 8.66158 -0.004570 0.000599 -0.002122
14.77917 11.05668 6.17364 0.009188 0.059876 -0.008185
13.77969 9.89780 5.27218 -0.032935 0.011164 -0.042774
13.84499 9.83726 7.04207 -0.053990 0.023439 0.041051
13.16225 13.12829 7.85803 0.003450 0.009711 0.002385
13.21705 12.84823 4.53020 0.002162 0.007351 -0.000195
6.79787 10.73623 9.51626 -0.005239 0.002524 0.002251
6.20548 10.35464 7.18001 -0.005997 0.000438 -0.003729
4.91470 6.72804 10.31826 0.000699 0.002520 0.003351
5.99265 8.64925 11.42442 0.002104 0.002307 -0.002420
8.22762 6.41462 8.23190 0.001635 -0.000919 -0.002538
5.85613 5.78037 8.16313 -0.001504 -0.001446 -0.001646
7.67966 7.57609 5.73528 0.004203 0.004429 -0.006753
6.03153 7.30983 5.64439 0.007965 0.001817 0.002470
3.87023 10.08111 10.44450 0.000350 0.009027 0.000147
3.19560 9.00934 9.34164 0.010454 0.003722 0.014444
16.97652 7.47774 3.94803 0.000614 0.005807 0.005754
18.61862 6.94516 4.34368 0.007180 0.000652 -0.008172
18.22838 5.58894 7.15026 0.013024 0.006552 0.011198
15.08236 8.32486 6.27239 0.018310 -0.029596 -0.045423
15.60314 8.11388 7.95172 0.014010 -0.021559 0.039962
15.13646 6.69942 6.97951 0.034706 -0.069339 0.031461
14.97430 3.78620 3.94515 0.006168 -0.003041 0.002314
14.97570 5.33129 3.06408 -0.003494 -0.001398 0.002005
14.64095 5.30581 4.80612 0.000951 -0.002189 0.003547
17.62012 3.32143 5.74882 0.005095 0.018318 -0.002554
17.57602 4.24048 2.28954 0.011321 0.002416 0.020358
20.06743 9.33580 8.10691 0.000099 -0.003875 -0.004140
20.35830 9.90321 5.74692 -0.002742 -0.004447 -0.001115
18.31068 13.32639 9.05756 0.010681 -0.004858 -0.009829
18.64519 11.02608 9.88296 0.004468 -0.006273 -0.002789
16.73111 12.58933 6.23191 -0.004417 0.001758 0.004404
18.73315 13.98230 6.38812 -0.004634 -0.007593 0.001140
18.06670 11.45165 4.02280 -0.045166 -0.067420 -0.047069
19.50373 12.29087 4.10959 0.156336 0.004710 -0.058860
21.36202 11.73609 9.77149 -0.086656 0.091002 -0.030749
21.22902 13.26430 9.09500 -0.086276 -0.123459 0.074005
-----------------------------------------------------------------------------------
total drift: 0.018640 0.044788 0.012795
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.4768876707 eV
energy without entropy= -383.5206901009 energy(sigma->0) = -383.49148848
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.193
3 0.673 1.509 0.017 2.199
4 0.672 1.492 0.013 2.177
5 0.673 1.511 0.017 2.201
6 0.672 1.504 0.017 2.193
7 0.666 0.959 0.335 1.960
8 0.672 0.963 0.319 1.955
9 0.674 0.964 0.272 1.910
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 1.948
14 0.674 0.967 0.273 1.914
15 0.678 0.984 0.240 1.902
16 0.679 0.977 0.238 1.893
17 1.244 2.948 0.011 4.203
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 2.199 0.006 3.179
29 0.963 2.238 0.014 3.214
30 0.964 2.234 0.014 3.211
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.149 0.006 0.000 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 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 0.161 0.004 0.000 0.166
70 0.162 0.004 0.000 0.166
71 0.160 0.004 0.000 0.164
72 0.160 0.004 0.000 0.164
--------------------------------------------------
tot 33.10 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): 324.215
User time (sec): 318.501
System time (sec): 5.715
Elapsed time (sec): 324.290
Maximum memory used (kb): 2963744.
Average memory used (kb): N/A
Minor page faults: 287063
Major page faults: 0
Voluntary context switches: 3444