./iterations/neb0_image04_iter15_OUTCAR.out output for 3: 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
running
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 01:22:57
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 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
NPAR = 3
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 0.210 0.528 0.318- 31 1.10 32 1.10 8 1.86 7 1.89
2 0.262 0.398 0.269- 34 1.10 36 1.10 35 1.10 7 1.87
3 0.132 0.457 0.220- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.650 0.638 0.494- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.554 0.580 0.496- 55 1.10 56 1.10 57 1.10 12 1.87
6 0.600 0.775 0.494- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.264 0.491 0.276- 17 1.65 18 1.65 2 1.87 1 1.89
8 0.164 0.536 0.237- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.356 0.540 0.353- 42 1.49 43 1.49 18 1.65 25 1.75
10 0.445 0.475 0.353- 45 1.49 44 1.50 27 1.73 25 1.74
11 0.370 0.423 0.477- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.611 0.574 0.447- 22 1.65 21 1.66 5 1.87 4 1.88
13 0.648 0.725 0.450- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.641 0.422 0.443- 64 1.49 63 1.50 22 1.64 28 1.74
15 0.576 0.320 0.373- 66 1.49 65 1.49 30 1.73 28 1.75
16 0.571 0.366 0.568- 68 1.49 67 1.49 29 1.72 28 1.76
17 0.277 0.524 0.179- 33 0.98 7 1.65
18 0.304 0.511 0.347- 9 1.65 7 1.65
19 0.188 0.562 0.143- 40 0.97 8 1.68
20 0.128 0.597 0.264- 41 0.97 8 1.67
21 0.608 0.583 0.337- 54 0.98 12 1.66
22 0.630 0.500 0.471- 14 1.64 12 1.65
23 0.643 0.714 0.339- 61 0.97 13 1.68
24 0.695 0.766 0.465- 62 0.97 13 1.67
25 0.390 0.477 0.394- 10 1.74 9 1.75 11 1.76
26 0.341 0.461 0.562- 48 1.02 49 1.02 11 1.72
27 0.466 0.555 0.359- 51 1.02 50 1.02 10 1.73
28 0.595 0.369 0.461- 14 1.74 15 1.75 16 1.76
29 0.606 0.385 0.655- 69 1.02 70 1.02 16 1.72
30 0.611 0.258 0.335- 71 1.02 72 1.02 15 1.73
31 0.199 0.499 0.377- 1 1.10
32 0.218 0.579 0.342- 1 1.10
33 0.251 0.544 0.148- 17 0.98
34 0.257 0.375 0.335- 2 1.10
35 0.294 0.379 0.243- 2 1.10
36 0.235 0.380 0.225- 2 1.10
37 0.106 0.463 0.169- 3 1.10
38 0.117 0.439 0.282- 3 1.10
39 0.154 0.417 0.196- 3 1.10
40 0.170 0.585 0.100- 19 0.97
41 0.100 0.585 0.290- 20 0.97
42 0.372 0.560 0.263- 9 1.49
43 0.355 0.599 0.414- 9 1.49
44 0.469 0.423 0.406- 10 1.50
45 0.447 0.458 0.256- 10 1.49
46 0.339 0.374 0.437- 11 1.49
47 0.410 0.389 0.516- 11 1.49
48 0.309 0.477 0.551- 26 1.02
49 0.357 0.491 0.606- 26 1.02
50 0.490 0.570 0.314- 27 1.02
51 0.472 0.577 0.419- 27 1.02
52 0.646 0.640 0.568- 4 1.10
53 0.684 0.619 0.482- 4 1.10
54 0.620 0.625 0.315- 21 0.98
55 0.554 0.570 0.568- 5 1.10
56 0.532 0.543 0.464- 5 1.10
57 0.539 0.630 0.485- 5 1.10
58 0.599 0.826 0.465- 6 1.10
59 0.602 0.781 0.567- 6 1.10
60 0.568 0.751 0.479- 6 1.10
61 0.651 0.751 0.301- 23 0.97
62 0.696 0.801 0.510- 24 0.97
63 0.652 0.417 0.346- 14 1.50
64 0.680 0.401 0.498- 14 1.49
65 0.534 0.288 0.405- 15 1.49
66 0.568 0.363 0.293- 15 1.49
67 0.534 0.415 0.574- 16 1.49
68 0.554 0.297 0.579- 16 1.49
69 0.613 0.433 0.669- 29 1.02
70 0.633 0.356 0.668- 29 1.02
71 0.635 0.269 0.291- 30 1.02
72 0.620 0.220 0.376- 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)
0.210272730 0.527766700 0.318224500
0.262241280 0.397605700 0.269395730
0.132042340 0.456546820 0.219517180
0.649949780 0.638073640 0.494427250
0.553599130 0.580458940 0.496113200
0.599980480 0.775185800 0.494292130
0.264193000 0.490773440 0.276436510
0.163588820 0.536258650 0.237231090
0.355658360 0.540011060 0.352503240
0.444664840 0.475385490 0.353027390
0.370027150 0.422864010 0.476934760
0.610531300 0.574263020 0.446632570
0.647569740 0.724713340 0.449586310
0.640742860 0.421598090 0.442956300
0.575847450 0.320196000 0.372507230
0.570724240 0.366115080 0.567529520
0.276780830 0.523827610 0.178601090
0.304181180 0.511060780 0.347353620
0.188086170 0.562079500 0.142947730
0.128245030 0.597349800 0.264201780
0.608040280 0.582533610 0.336903830
0.630172940 0.499503210 0.470833450
0.643302170 0.713940570 0.339107700
0.695152910 0.766092830 0.465245440
0.390375700 0.477077550 0.394147710
0.340898020 0.460666450 0.562298670
0.466403430 0.555197200 0.358795020
0.595397830 0.369444700 0.461061130
0.605948320 0.384864600 0.654510270
0.610880190 0.257513240 0.335207760
0.198670630 0.499146070 0.376695080
0.218125300 0.578592200 0.342399460
0.251271450 0.543990150 0.147857080
0.257086250 0.374602900 0.335218470
0.293956790 0.378553470 0.242646200
0.235471840 0.380491150 0.224712130
0.105528900 0.462734830 0.169447450
0.116503340 0.438789710 0.281697650
0.154445920 0.416736530 0.195886770
0.169585700 0.585183200 0.099757090
0.099854720 0.585017820 0.290251100
0.372054750 0.559949470 0.262650600
0.354538450 0.598812850 0.413531140
0.468869620 0.423197570 0.405797310
0.446953820 0.458108120 0.256423530
0.338556810 0.373711840 0.436627650
0.409507330 0.388609490 0.516174670
0.309284070 0.477152280 0.551371110
0.356895610 0.491058860 0.606301540
0.489644260 0.570109080 0.313515480
0.472276740 0.577401480 0.418657800
0.645797090 0.639597410 0.567503470
0.684003190 0.619312110 0.481987470
0.620447490 0.624851850 0.315058530
0.553580340 0.570495560 0.568154270
0.531814910 0.543286410 0.464256720
0.538996270 0.630289860 0.484861690
0.599222520 0.825611670 0.464895630
0.602032470 0.780691500 0.567243670
0.567907620 0.751021830 0.479111470
0.651289400 0.751347570 0.301138540
0.695528780 0.801119300 0.509869610
0.652284620 0.416567800 0.346184070
0.679943060 0.401235300 0.497740560
0.534083310 0.288209340 0.405358390
0.567676600 0.363062250 0.292914770
0.533534040 0.415487950 0.573766660
0.553544110 0.296657330 0.579218250
0.612527060 0.433466810 0.669403530
0.632974300 0.355773920 0.667602390
0.635495010 0.268576360 0.290943450
0.620414880 0.219724320 0.376445570
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)
0.21027273 0.52776670 0.31822450
0.26224128 0.39760570 0.26939573
0.13204234 0.45654682 0.21951718
0.64994978 0.63807364 0.49442725
0.55359913 0.58045894 0.49611320
0.59998048 0.77518580 0.49429213
0.26419300 0.49077344 0.27643651
0.16358882 0.53625865 0.23723109
0.35565836 0.54001106 0.35250324
0.44466484 0.47538549 0.35302739
0.37002715 0.42286401 0.47693476
0.61053130 0.57426302 0.44663257
0.64756974 0.72471334 0.44958631
0.64074286 0.42159809 0.44295630
0.57584745 0.32019600 0.37250723
0.57072424 0.36611508 0.56752952
0.27678083 0.52382761 0.17860109
0.30418118 0.51106078 0.34735362
0.18808617 0.56207950 0.14294773
0.12824503 0.59734980 0.26420178
0.60804028 0.58253361 0.33690383
0.63017294 0.49950321 0.47083345
0.64330217 0.71394057 0.33910770
0.69515291 0.76609283 0.46524544
0.39037570 0.47707755 0.39414771
0.34089802 0.46066645 0.56229867
0.46640343 0.55519720 0.35879502
0.59539783 0.36944470 0.46106113
0.60594832 0.38486460 0.65451027
0.61088019 0.25751324 0.33520776
0.19867063 0.49914607 0.37669508
0.21812530 0.57859220 0.34239946
0.25127145 0.54399015 0.14785708
0.25708625 0.37460290 0.33521847
0.29395679 0.37855347 0.24264620
0.23547184 0.38049115 0.22471213
0.10552890 0.46273483 0.16944745
0.11650334 0.43878971 0.28169765
0.15444592 0.41673653 0.19588677
0.16958570 0.58518320 0.09975709
0.09985472 0.58501782 0.29025110
0.37205475 0.55994947 0.26265060
0.35453845 0.59881285 0.41353114
0.46886962 0.42319757 0.40579731
0.44695382 0.45810812 0.25642353
0.33855681 0.37371184 0.43662765
0.40950733 0.38860949 0.51617467
0.30928407 0.47715228 0.55137111
0.35689561 0.49105886 0.60630154
0.48964426 0.57010908 0.31351548
0.47227674 0.57740148 0.41865780
0.64579709 0.63959741 0.56750347
0.68400319 0.61931211 0.48198747
0.62044749 0.62485185 0.31505853
0.55358034 0.57049556 0.56815427
0.53181491 0.54328641 0.46425672
0.53899627 0.63028986 0.48486169
0.59922252 0.82561167 0.46489563
0.60203247 0.78069150 0.56724367
0.56790762 0.75102183 0.47911147
0.65128940 0.75134757 0.30113854
0.69552878 0.80111930 0.50986961
0.65228462 0.41656780 0.34618407
0.67994306 0.40123530 0.49774056
0.53408331 0.28820934 0.40535839
0.56767660 0.36306225 0.29291477
0.53353404 0.41548795 0.57376666
0.55354411 0.29665733 0.57921825
0.61252706 0.43346681 0.66940353
0.63297430 0.35577392 0.66760239
0.63549501 0.26857636 0.29094345
0.62041488 0.21972432 0.37644557
position of ions in cartesian coordinates (Angst):
6.30818190 10.55533400 4.77336750
7.86723840 7.95211400 4.04093595
3.96127020 9.13093640 3.29275770
19.49849340 12.76147280 7.41640875
16.60797390 11.60917880 7.44169800
17.99941440 15.50371600 7.41438195
7.92579000 9.81546880 4.14654765
4.90766460 10.72517300 3.55846635
10.66975080 10.80022120 5.28754860
13.33994520 9.50770980 5.29541085
11.10081450 8.45728020 7.15402140
18.31593900 11.48526040 6.69948855
19.42709220 14.49426680 6.74379465
19.22228580 8.43196180 6.64434450
17.27542350 6.40392000 5.58760845
17.12172720 7.32230160 8.51294280
8.30342490 10.47655220 2.67901635
9.12543540 10.22121560 5.21030430
5.64258510 11.24159000 2.14421595
3.84735090 11.94699600 3.96302670
18.24120840 11.65067220 5.05355745
18.90518820 9.99006420 7.06250175
19.29906510 14.27881140 5.08661550
20.85458730 15.32185660 6.97868160
11.71127100 9.54155100 5.91221565
10.22694060 9.21332900 8.43448005
13.99210290 11.10394400 5.38192530
17.86193490 7.38889400 6.91591695
18.17844960 7.69729200 9.81765405
18.32640570 5.15026480 5.02811640
5.96011890 9.98292140 5.65042620
6.54375900 11.57184400 5.13599190
7.53814350 10.87980300 2.21785620
7.71258750 7.49205800 5.02827705
8.81870370 7.57106940 3.63969300
7.06415520 7.60982300 3.37068195
3.16586700 9.25469660 2.54171175
3.49510020 8.77579420 4.22546475
4.63337760 8.33473060 2.93830155
5.08757100 11.70366400 1.49635635
2.99564160 11.70035640 4.35376650
11.16164250 11.19898940 3.93975900
10.63615350 11.97625700 6.20296710
14.06608860 8.46395140 6.08695965
13.40861460 9.16216240 3.84635295
10.15670430 7.47423680 6.54941475
12.28521990 7.77218980 7.74262005
9.27852210 9.54304560 8.27056665
10.70686830 9.82117720 9.09452310
14.68932780 11.40218160 4.70273220
14.16830220 11.54802960 6.27986700
19.37391270 12.79194820 8.51255205
20.52009570 12.38624220 7.22981205
18.61342470 12.49703700 4.72587795
16.60741020 11.40991120 8.52231405
15.95444730 10.86572820 6.96385080
16.16988810 12.60579720 7.27292535
17.97667560 16.51223340 6.97343445
18.06097410 15.61383000 8.50865505
17.03722860 15.02043660 7.18667205
19.53868200 15.02695140 4.51707810
20.86586340 16.02238600 7.64804415
19.56853860 8.33135600 5.19276105
20.39829180 8.02470600 7.46610840
16.02249930 5.76418680 6.08037585
17.03029800 7.26124500 4.39372155
16.00602120 8.30975900 8.60649990
16.60632330 5.93314660 8.68827375
18.37581180 8.66933620 10.04105295
18.98922900 7.11547840 10.01403585
19.06485030 5.37152720 4.36415175
18.61244640 4.39448640 5.64668355
--------------------------------------------------------------------------------------------------------
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 563012. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7980. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 97 NGY = 65 NGZ = 49
(NGX =300 NGY =196 NGZ =160)
gives a total of 308945 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 184.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2385
Maximum index for augmentation-charges 1430 (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 : 330
total energy-change (2. order) : 0.1449695E+04 (-0.4420174E+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 = 14405.47599563
-Hartree energ DENC = -19923.11211114
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.95781612
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.00999661
eigenvalues EBANDS = -1102.48684111
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1449.69480830 eV
energy without entropy = 1449.68481169 energy(sigma->0) = 1449.69147609
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 435
total energy-change (2. order) :-0.1224282E+04 (-0.1149641E+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 = 14405.47599563
-Hartree energ DENC = -19923.11211114
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.95781612
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05525108
eigenvalues EBANDS = -2326.81442626
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 225.41247762 eV
energy without entropy = 225.35722654 energy(sigma->0) = 225.39406059
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5877739E+03 (-0.5844494E+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 = 14405.47599563
-Hartree energ DENC = -19923.11211114
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.95781612
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02187908
eigenvalues EBANDS = -2914.55490551
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -362.36137363 eV
energy without entropy = -362.38325271 energy(sigma->0) = -362.36866665
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7095481E+02 (-0.7069389E+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 = 14405.47599563
-Hartree energ DENC = -19923.11211114
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.95781612
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03927668
eigenvalues EBANDS = -2985.52710989
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.31618041 eV
energy without entropy = -433.35545710 energy(sigma->0) = -433.32927264
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1587887E+01 (-0.1585446E+01)
number of electron 184.0000094 magnetization
augmentation part 8.2852241 magnetization
Broyden mixing:
rms(total) = 0.42611E+01 rms(broyden)= 0.42586E+01
rms(prec ) = 0.44209E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.47599563
-Hartree energ DENC = -19923.11211114
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.95781612
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03953714
eigenvalues EBANDS = -2987.11525699
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.90406705 eV
energy without entropy = -434.94360419 energy(sigma->0) = -434.91724610
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4588454E+02 (-0.1476319E+02)
number of electron 184.0000078 magnetization
augmentation part 6.3926068 magnetization
Broyden mixing:
rms(total) = 0.20804E+01 rms(broyden)= 0.20796E+01
rms(prec ) = 0.21187E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1514
1.1514
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.47599563
-Hartree energ DENC = -20351.54380416
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.23907597
PAW double counting = 10124.50577061 -9979.01431423
entropy T*S EENTRO = 0.04952181
eigenvalues EBANDS = -2532.97347502
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.01952379 eV
energy without entropy = -389.06904560 energy(sigma->0) = -389.03603106
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3451231E+01 (-0.1348120E+01)
number of electron 184.0000076 magnetization
augmentation part 6.1005287 magnetization
Broyden mixing:
rms(total) = 0.10397E+01 rms(broyden)= 0.10395E+01
rms(prec ) = 0.10649E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2871
1.2871 1.2871
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.47599563
-Hartree energ DENC = -20494.55037651
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.43746664
PAW double counting = 15023.85960804 -14879.09099275
entropy T*S EENTRO = 0.02889468
eigenvalues EBANDS = -2393.97059447
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.56829315 eV
energy without entropy = -385.59718783 energy(sigma->0) = -385.57792471
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1463385E+01 (-0.2147709E+00)
number of electron 184.0000076 magnetization
augmentation part 6.1960527 magnetization
Broyden mixing:
rms(total) = 0.43385E+00 rms(broyden)= 0.43377E+00
rms(prec ) = 0.45313E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4741
2.2737 1.0744 1.0744
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.47599563
-Hartree energ DENC = -20567.89059174
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.40700757
PAW double counting = 17239.01622128 -17094.45873846
entropy T*S EENTRO = 0.03969011
eigenvalues EBANDS = -2322.93619858
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.10490860 eV
energy without entropy = -384.14459870 energy(sigma->0) = -384.11813863
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.5399405E+00 (-0.1581607E+00)
number of electron 184.0000076 magnetization
augmentation part 6.1686878 magnetization
Broyden mixing:
rms(total) = 0.13512E+00 rms(broyden)= 0.13497E+00
rms(prec ) = 0.15387E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3146
2.2843 1.1106 0.9317 0.9317
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.47599563
-Hartree energ DENC = -20650.76959412
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.59402605
PAW double counting = 18931.40330450 -18787.15318725
entropy T*S EENTRO = 0.02460641
eigenvalues EBANDS = -2243.38182494
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.56496813 eV
energy without entropy = -383.58957453 energy(sigma->0) = -383.57317026
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.6757272E-01 (-0.3134979E-01)
number of electron 184.0000077 magnetization
augmentation part 6.1608452 magnetization
Broyden mixing:
rms(total) = 0.10776E+00 rms(broyden)= 0.10755E+00
rms(prec ) = 0.12481E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1914
2.3138 1.0697 1.0532 0.7602 0.7602
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.47599563
-Hartree energ DENC = -20667.42733614
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.01116647
PAW double counting = 18985.73304562 -18841.45211995
entropy T*S EENTRO = 0.03725078
eigenvalues EBANDS = -2227.11710341
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49739540 eV
energy without entropy = -383.53464618 energy(sigma->0) = -383.50981233
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.2261550E-01 (-0.3051259E-01)
number of electron 184.0000075 magnetization
augmentation part 6.1562704 magnetization
Broyden mixing:
rms(total) = 0.10201E+00 rms(broyden)= 0.10179E+00
rms(prec ) = 0.11975E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1747
2.2640 1.0982 1.0982 1.2954 0.9253 0.3673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.47599563
-Hartree energ DENC = -20676.29574675
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.22136942
PAW double counting = 19017.63072024 -18873.32901824
entropy T*S EENTRO = 0.04279690
eigenvalues EBANDS = -2218.46260271
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47477991 eV
energy without entropy = -383.51757680 energy(sigma->0) = -383.48904554
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.1780998E-01 (-0.2972955E-01)
number of electron 184.0000076 magnetization
augmentation part 6.1597045 magnetization
Broyden mixing:
rms(total) = 0.93899E-01 rms(broyden)= 0.93627E-01
rms(prec ) = 0.10713E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1177
2.1347 1.7779 1.0608 1.0608 0.7305 0.7305 0.3286
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.47599563
-Hartree energ DENC = -20690.94082181
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.44311176
PAW double counting = 19005.63455062 -18861.27739938
entropy T*S EENTRO = 0.04182558
eigenvalues EBANDS = -2204.07593791
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45696992 eV
energy without entropy = -383.49879550 energy(sigma->0) = -383.47091178
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.2368439E-01 (-0.1225312E-01)
number of electron 184.0000077 magnetization
augmentation part 6.1554682 magnetization
Broyden mixing:
rms(total) = 0.63149E-01 rms(broyden)= 0.62913E-01
rms(prec ) = 0.75954E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0947
2.1138 2.1138 1.0845 1.0845 0.7197 0.7197 0.4610 0.4610
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.47599563
-Hartree energ DENC = -20700.33441033
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.61347090
PAW double counting = 18995.16380140 -18850.78510698
entropy T*S EENTRO = 0.04600458
eigenvalues EBANDS = -2194.85474633
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43328553 eV
energy without entropy = -383.47929011 energy(sigma->0) = -383.44862039
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1075679E-01 (-0.4459037E-02)
number of electron 184.0000076 magnetization
augmentation part 6.1537077 magnetization
Broyden mixing:
rms(total) = 0.42392E-01 rms(broyden)= 0.42303E-01
rms(prec ) = 0.52986E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1889
2.5423 2.5423 1.0910 1.0910 0.8975 0.8975 0.8029 0.4177 0.4177
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.47599563
-Hartree energ DENC = -20712.14212978
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.80488431
PAW double counting = 18986.83848594 -18842.43320550
entropy T*S EENTRO = 0.04490311
eigenvalues EBANDS = -2183.25316806
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42252875 eV
energy without entropy = -383.46743186 energy(sigma->0) = -383.43749645
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.3401201E-02 (-0.2412000E-02)
number of electron 184.0000076 magnetization
augmentation part 6.1507316 magnetization
Broyden mixing:
rms(total) = 0.34371E-01 rms(broyden)= 0.34187E-01
rms(prec ) = 0.41483E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1673
2.6738 2.6738 1.1216 1.1216 0.9933 0.8316 0.8316 0.5099 0.5099 0.4059
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.47599563
-Hartree energ DENC = -20729.97198683
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.06453997
PAW double counting = 18965.24782835 -18820.80817213
entropy T*S EENTRO = 0.04638955
eigenvalues EBANDS = -2165.71542768
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41912755 eV
energy without entropy = -383.46551710 energy(sigma->0) = -383.43459073
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.1942928E-02 (-0.8723546E-03)
number of electron 184.0000076 magnetization
augmentation part 6.1504341 magnetization
Broyden mixing:
rms(total) = 0.18951E-01 rms(broyden)= 0.18883E-01
rms(prec ) = 0.25264E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1799
3.1894 2.5741 1.0887 1.0887 0.8829 0.8829 0.9400 0.7564 0.7564 0.4096
0.4096
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.47599563
-Hartree energ DENC = -20736.03389874
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13587098
PAW double counting = 18957.27798203 -18812.83146928
entropy T*S EENTRO = 0.04771442
eigenvalues EBANDS = -2159.73497110
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42107047 eV
energy without entropy = -383.46878489 energy(sigma->0) = -383.43697528
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.5766412E-02 (-0.3448034E-03)
number of electron 184.0000076 magnetization
augmentation part 6.1495211 magnetization
Broyden mixing:
rms(total) = 0.14631E-01 rms(broyden)= 0.14615E-01
rms(prec ) = 0.19500E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1911
3.3856 2.5419 1.2262 1.2262 1.0459 0.8919 0.8919 0.8123 0.8123 0.6102
0.4435 0.4054
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.47599563
-Hartree energ DENC = -20743.72710795
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20507664
PAW double counting = 18939.70976718 -18795.25385298
entropy T*S EENTRO = 0.05007098
eigenvalues EBANDS = -2152.12849200
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42683689 eV
energy without entropy = -383.47690787 energy(sigma->0) = -383.44352721
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.7503990E-02 (-0.3270396E-03)
number of electron 184.0000076 magnetization
augmentation part 6.1487534 magnetization
Broyden mixing:
rms(total) = 0.11227E-01 rms(broyden)= 0.11204E-01
rms(prec ) = 0.14874E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2340
3.6213 2.5428 1.4977 1.4977 0.9938 0.9938 0.9713 0.9713 0.7647 0.7647
0.5779 0.4332 0.4117
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.47599563
-Hartree energ DENC = -20748.93245875
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.24128091
PAW double counting = 18934.10253721 -18789.64675730
entropy T*S EENTRO = 0.05083326
eigenvalues EBANDS = -2146.96747744
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43434088 eV
energy without entropy = -383.48517414 energy(sigma->0) = -383.45128530
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.9120435E-02 (-0.4021906E-03)
number of electron 184.0000076 magnetization
augmentation part 6.1488909 magnetization
Broyden mixing:
rms(total) = 0.16869E-01 rms(broyden)= 0.16835E-01
rms(prec ) = 0.18814E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1891
3.7340 2.4868 1.2907 1.2907 0.8491 0.8491 1.1255 0.9678 0.9678 0.8298
0.8298 0.5808 0.4370 0.4092
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.47599563
-Hartree energ DENC = -20753.76137964
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26274150
PAW double counting = 18930.65128356 -18786.19421072
entropy T*S EENTRO = 0.04942848
eigenvalues EBANDS = -2142.16902572
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44346131 eV
energy without entropy = -383.49288980 energy(sigma->0) = -383.45993747
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.8438456E-03 (-0.2888657E-03)
number of electron 184.0000076 magnetization
augmentation part 6.1492787 magnetization
Broyden mixing:
rms(total) = 0.75327E-02 rms(broyden)= 0.74949E-02
rms(prec ) = 0.99280E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2110
4.1529 2.5067 1.9203 0.9913 0.9913 1.1671 1.0855 1.0855 0.7701 0.7701
0.7383 0.7383 0.4274 0.4274 0.3932
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.47599563
-Hartree energ DENC = -20753.95690381
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26872915
PAW double counting = 18930.90603622 -18786.44797536
entropy T*S EENTRO = 0.05055350
eigenvalues EBANDS = -2141.98075840
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44261747 eV
energy without entropy = -383.49317096 energy(sigma->0) = -383.45946863
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.7025973E-02 (-0.9293911E-04)
number of electron 184.0000076 magnetization
augmentation part 6.1488034 magnetization
Broyden mixing:
rms(total) = 0.76665E-02 rms(broyden)= 0.76608E-02
rms(prec ) = 0.90516E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2976
5.1886 2.6065 2.3030 1.1347 1.1347 1.1519 1.0398 1.0398 0.8790 0.8790
0.6901 0.6901 0.6668 0.4060 0.4501 0.5014
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.47599563
-Hartree energ DENC = -20757.62883843
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28366003
PAW double counting = 18930.12808578 -18785.66970073
entropy T*S EENTRO = 0.05023116
eigenvalues EBANDS = -2138.33078248
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44964344 eV
energy without entropy = -383.49987460 energy(sigma->0) = -383.46638716
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.5778120E-02 (-0.5323841E-04)
number of electron 184.0000076 magnetization
augmentation part 6.1486571 magnetization
Broyden mixing:
rms(total) = 0.56628E-02 rms(broyden)= 0.56558E-02
rms(prec ) = 0.64998E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3749
5.9274 2.6335 2.1644 2.1644 0.9421 0.9421 1.1188 1.1188 1.0273 1.0273
0.7219 0.7219 0.7534 0.7534 0.4972 0.4526 0.4057
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.47599563
-Hartree energ DENC = -20760.26332218
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29146232
PAW double counting = 18929.73601274 -18785.27643046
entropy T*S EENTRO = 0.04997740
eigenvalues EBANDS = -2135.71082261
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45542156 eV
energy without entropy = -383.50539896 energy(sigma->0) = -383.47208069
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.6870169E-02 (-0.8868113E-04)
number of electron 184.0000076 magnetization
augmentation part 6.1486344 magnetization
Broyden mixing:
rms(total) = 0.35354E-02 rms(broyden)= 0.35252E-02
rms(prec ) = 0.41177E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3911
6.5380 3.0421 2.4404 1.5359 1.2431 1.2431 1.0770 1.0770 0.9189 0.9189
0.8108 0.8108 0.6795 0.6795 0.6727 0.4951 0.4059 0.4516
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.47599563
-Hartree energ DENC = -20761.60892179
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28614827
PAW double counting = 18933.59926535 -18789.13907952
entropy T*S EENTRO = 0.05026172
eigenvalues EBANDS = -2134.36766699
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46229173 eV
energy without entropy = -383.51255345 energy(sigma->0) = -383.47904564
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.1718042E-02 (-0.3577823E-04)
number of electron 184.0000076 magnetization
augmentation part 6.1485588 magnetization
Broyden mixing:
rms(total) = 0.42161E-02 rms(broyden)= 0.42057E-02
rms(prec ) = 0.47074E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3778
6.8195 3.0890 2.4442 1.3736 1.3736 1.1775 1.1775 1.2533 0.8533 0.8533
0.7314 0.7314 0.8281 0.8281 0.4062 0.4474 0.6241 0.6241 0.5417
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.47599563
-Hartree energ DENC = -20762.06822414
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28416843
PAW double counting = 18934.51300189 -18790.05273897
entropy T*S EENTRO = 0.04985932
eigenvalues EBANDS = -2133.90777753
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46400977 eV
energy without entropy = -383.51386909 energy(sigma->0) = -383.48062955
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1177926E-02 (-0.5491966E-05)
number of electron 184.0000076 magnetization
augmentation part 6.1485680 magnetization
Broyden mixing:
rms(total) = 0.37170E-02 rms(broyden)= 0.37165E-02
rms(prec ) = 0.41656E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4298
7.2292 3.4042 2.3981 1.7638 1.7638 1.1474 1.1474 1.2064 0.9109 0.9109
0.8340 0.8340 0.8968 0.6673 0.6673 0.7261 0.7261 0.4060 0.4494 0.5074
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.47599563
-Hartree energ DENC = -20762.24258626
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28304329
PAW double counting = 18934.78578582 -18790.32512409
entropy T*S EENTRO = 0.04990687
eigenvalues EBANDS = -2133.73391456
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46518770 eV
energy without entropy = -383.51509457 energy(sigma->0) = -383.48182332
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1857183E-02 (-0.1861394E-04)
number of electron 184.0000076 magnetization
augmentation part 6.1485738 magnetization
Broyden mixing:
rms(total) = 0.14258E-02 rms(broyden)= 0.14066E-02
rms(prec ) = 0.15980E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4217
7.4828 3.5501 2.3352 1.6055 1.6055 1.6355 1.1685 1.1685 0.8893 0.8893
0.8748 0.8748 0.6800 0.6800 0.7896 0.7896 0.7359 0.7359 0.4060 0.4491
0.5104
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.47599563
-Hartree energ DENC = -20762.46116982
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27996118
PAW double counting = 18935.69750538 -18791.23653314
entropy T*S EENTRO = 0.05023699
eigenvalues EBANDS = -2133.51474669
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46704488 eV
energy without entropy = -383.51728187 energy(sigma->0) = -383.48379054
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.5335349E-03 (-0.2444962E-05)
number of electron 184.0000076 magnetization
augmentation part 6.1485454 magnetization
Broyden mixing:
rms(total) = 0.10611E-02 rms(broyden)= 0.10601E-02
rms(prec ) = 0.12132E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4861
7.7282 4.2488 2.4672 2.4672 1.8164 1.1282 1.1282 1.1343 1.1343 0.9027
0.9027 0.9728 0.8702 0.8702 0.6779 0.6779 0.7657 0.7657 0.6708 0.4060
0.4492 0.5095
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.47599563
-Hartree energ DENC = -20762.50210701
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27848113
PAW double counting = 18935.54310525 -18791.08208572
entropy T*S EENTRO = 0.05021789
eigenvalues EBANDS = -2133.47289119
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46757841 eV
energy without entropy = -383.51779630 energy(sigma->0) = -383.48431771
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 273
total energy-change (2. order) :-0.9623140E-03 (-0.5890457E-05)
number of electron 184.0000076 magnetization
augmentation part 6.1485299 magnetization
Broyden mixing:
rms(total) = 0.82414E-03 rms(broyden)= 0.82347E-03
rms(prec ) = 0.92561E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4952
7.9289 4.7061 2.5273 2.5273 1.3698 1.3698 1.2764 1.2764 1.2670 0.9061
0.9061 0.8831 0.8831 0.6837 0.6837 0.8037 0.8037 0.7858 0.7189 0.7189
0.4060 0.4492 0.5086
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.47599563
-Hartree energ DENC = -20762.54673258
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27602924
PAW double counting = 18935.66364767 -18791.20253364
entropy T*S EENTRO = 0.05024892
eigenvalues EBANDS = -2133.42690157
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46854073 eV
energy without entropy = -383.51878965 energy(sigma->0) = -383.48529037
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.1867695E-03 (-0.5093773E-06)
number of electron 184.0000076 magnetization
augmentation part 6.1485220 magnetization
Broyden mixing:
rms(total) = 0.75980E-03 rms(broyden)= 0.75947E-03
rms(prec ) = 0.85663E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5168
8.0671 4.6804 2.6052 2.6052 1.8715 1.8715 0.9268 0.9268 1.0537 1.0537
1.1263 1.1263 1.1117 0.8668 0.8668 0.6780 0.6780 0.7441 0.7441 0.7627
0.6721 0.4060 0.4492 0.5092
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.47599563
-Hartree energ DENC = -20762.57946568
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27587237
PAW double counting = 18935.56938698 -18791.10841058
entropy T*S EENTRO = 0.05023564
eigenvalues EBANDS = -2133.39404746
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46872750 eV
energy without entropy = -383.51896314 energy(sigma->0) = -383.48547271
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1759779E-03 (-0.6507585E-06)
number of electron 184.0000076 magnetization
augmentation part 6.1485274 magnetization
Broyden mixing:
rms(total) = 0.54813E-03 rms(broyden)= 0.54760E-03
rms(prec ) = 0.61365E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5547
8.3220 5.1767 2.9772 2.6363 1.8506 1.8506 1.2732 1.2732 0.9227 0.9227
1.1077 1.1077 1.0630 0.8952 0.8952 0.8670 0.8670 0.6782 0.6782 0.7352
0.7352 0.6675 0.4060 0.4492 0.5091
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.47599563
-Hartree energ DENC = -20762.62049811
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27590601
PAW double counting = 18934.94664607 -18790.48573980
entropy T*S EENTRO = 0.05021173
eigenvalues EBANDS = -2133.35313060
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46890348 eV
energy without entropy = -383.51911521 energy(sigma->0) = -383.48564072
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1258621E-03 (-0.3970585E-06)
number of electron 184.0000076 magnetization
augmentation part 6.1485105 magnetization
Broyden mixing:
rms(total) = 0.31630E-03 rms(broyden)= 0.31384E-03
rms(prec ) = 0.35048E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5573
8.4335 5.3348 2.9620 2.5216 1.9019 1.9019 1.3477 1.3477 1.2080 1.2080
0.9210 0.9210 0.9076 0.9076 1.0114 0.9300 0.9300 0.6787 0.6787 0.8539
0.7661 0.7661 0.6859 0.4060 0.4492 0.5091
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.47599563
-Hartree energ DENC = -20762.65098738
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27617374
PAW double counting = 18934.80726691 -18790.34642212
entropy T*S EENTRO = 0.05019253
eigenvalues EBANDS = -2133.32295425
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46902934 eV
energy without entropy = -383.51922187 energy(sigma->0) = -383.48576018
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.3561960E-04 (-0.1959864E-06)
number of electron 184.0000076 magnetization
augmentation part 6.1485155 magnetization
Broyden mixing:
rms(total) = 0.20206E-03 rms(broyden)= 0.20178E-03
rms(prec ) = 0.22639E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5763
8.5413 5.6913 3.2668 2.4173 2.0982 2.0982 1.3056 1.3056 1.2268 1.2268
0.9231 0.9231 1.1467 1.1467 0.8952 0.8952 0.6790 0.6790 0.8984 0.8277
0.8277 0.7505 0.7505 0.4060 0.4492 0.5091 0.6756
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.47599563
-Hartree energ DENC = -20762.65325157
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27614211
PAW double counting = 18934.95472253 -18790.49384574
entropy T*S EENTRO = 0.05019075
eigenvalues EBANDS = -2133.32072426
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46906496 eV
energy without entropy = -383.51925571 energy(sigma->0) = -383.48579521
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.3087892E-04 (-0.1141467E-06)
number of electron 184.0000076 magnetization
augmentation part 6.1485219 magnetization
Broyden mixing:
rms(total) = 0.14972E-03 rms(broyden)= 0.14905E-03
rms(prec ) = 0.16494E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5855
8.6411 5.9591 3.3694 2.4320 2.1000 2.1000 1.4413 1.4413 1.2154 1.2154
0.9186 0.9186 1.1861 1.1861 0.9524 0.9524 0.8747 0.8747 0.6788 0.6788
0.8490 0.8490 0.7566 0.7566 0.4060 0.4492 0.5091 0.6829
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.47599563
-Hartree energ DENC = -20762.65863052
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27611482
PAW double counting = 18934.98490982 -18790.52402582
entropy T*S EENTRO = 0.05018387
eigenvalues EBANDS = -2133.31534924
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46909584 eV
energy without entropy = -383.51927971 energy(sigma->0) = -383.48582379
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1622269E-04 (-0.6421289E-07)
number of electron 184.0000076 magnetization
augmentation part 6.1485193 magnetization
Broyden mixing:
rms(total) = 0.13022E-03 rms(broyden)= 0.13018E-03
rms(prec ) = 0.14428E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6361
8.7844 6.3098 4.0026 2.6277 2.3348 1.9350 1.9350 1.4473 1.4473 0.9219
0.9219 1.2116 1.1177 1.1177 0.9092 0.9092 0.9851 0.9851 0.6789 0.6789
0.8722 0.8722 0.8805 0.7595 0.7595 0.4060 0.4492 0.5091 0.6776
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.47599563
-Hartree energ DENC = -20762.66034434
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27608482
PAW double counting = 18934.99889723 -18790.53803924
entropy T*S EENTRO = 0.05018189
eigenvalues EBANDS = -2133.31359364
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46911206 eV
energy without entropy = -383.51929395 energy(sigma->0) = -383.48583935
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.1827212E-04 (-0.7544961E-07)
number of electron 184.0000076 magnetization
augmentation part 6.1485136 magnetization
Broyden mixing:
rms(total) = 0.92220E-04 rms(broyden)= 0.92036E-04
rms(prec ) = 0.10077E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6298
8.8102 6.5879 3.8893 2.7169 2.4317 2.0800 2.0800 1.4219 1.4219 0.9203
0.9203 1.1187 1.1187 1.1908 0.9596 0.9596 0.9056 0.9056 0.6789 0.6789
0.8894 0.8894 0.8741 0.8741 0.7633 0.7633 0.6797 0.4060 0.4492 0.5091
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.47599563
-Hartree energ DENC = -20762.66514336
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27610414
PAW double counting = 18934.98396384 -18790.52311718
entropy T*S EENTRO = 0.05018834
eigenvalues EBANDS = -2133.30882734
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46913033 eV
energy without entropy = -383.51931868 energy(sigma->0) = -383.48585978
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.4487198E-05 (-0.2508842E-07)
number of electron 184.0000076 magnetization
augmentation part 6.1485136 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.47599563
-Hartree energ DENC = -20762.66482655
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27607185
PAW double counting = 18935.03730812 -18790.57645900
entropy T*S EENTRO = 0.05019275
eigenvalues EBANDS = -2133.30912321
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46913482 eV
energy without entropy = -383.51932757 energy(sigma->0) = -383.48586573
--------------------------------------------------------------------------------------------------------
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 -57.5832 2 -57.4198 3 -57.9648 4 -57.6546 5 -57.5654
6 -58.0282 7 -93.0642 8 -93.5203 9 -93.0477 10 -92.7802
11 -92.7661 12 -93.1864 13 -93.5824 14 -93.1339 15 -92.8187
16 -92.7841 17 -79.3656 18 -79.7086 19 -80.4310 20 -80.2452
21 -79.5261 22 -79.8171 23 -80.5076 24 -80.3029 25 -71.9729
26 -72.2131 27 -72.2418 28 -71.9324 29 -72.1471 30 -72.3233
31 -41.7000 32 -41.6061 33 -43.4095 34 -41.2175 35 -41.1730
36 -41.2776 37 -41.7607 38 -41.7972 39 -41.7305 40 -44.7546
41 -44.6906 42 -39.7516 43 -39.7344 44 -39.7042 45 -39.7651
46 -39.7141 47 -39.7966 48 -42.9115 49 -42.9283 50 -42.9036
51 -42.9707 52 -41.7755 53 -41.6898 54 -43.5533 55 -41.4044
56 -41.3532 57 -41.4962 58 -41.8230 59 -41.8507 60 -41.7999
61 -44.8282 62 -44.7462 63 -39.9131 64 -39.8416 65 -39.8404
66 -39.8241 67 -39.7317 68 -39.7887 69 -42.9061 70 -42.9102
71 -43.0293 72 -43.0470
E-fermi : -5.1768 XC(G=0): -1.0304 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0702 2.00000
2 -25.0074 2.00000
3 -24.5221 2.00000
4 -24.4511 2.00000
5 -24.1681 2.00000
6 -24.0596 2.00000
7 -23.6589 2.00000
8 -23.5274 2.00000
9 -20.5189 2.00000
10 -20.5100 2.00000
11 -20.3252 2.00000
12 -20.3221 2.00000
13 -19.5436 2.00000
14 -19.5389 2.00000
15 -17.3056 2.00000
16 -17.2262 2.00000
17 -16.8230 2.00000
18 -16.6981 2.00000
19 -16.4210 2.00000
20 -16.2741 2.00000
21 -13.7213 2.00000
22 -13.5937 2.00000
23 -13.3770 2.00000
24 -13.2293 2.00000
25 -12.8094 2.00000
26 -12.7559 2.00000
27 -12.5716 2.00000
28 -12.5134 2.00000
29 -12.2675 2.00000
30 -12.1367 2.00000
31 -11.7071 2.00000
32 -11.6236 2.00000
33 -11.4387 2.00000
34 -11.3444 2.00000
35 -11.3060 2.00000
36 -11.2948 2.00000
37 -10.5636 2.00000
38 -10.5166 2.00000
39 -10.2515 2.00000
40 -10.1740 2.00000
41 -10.0209 2.00000
42 -9.9211 2.00000
43 -9.8597 2.00000
44 -9.7821 2.00000
45 -9.6595 2.00000
46 -9.6416 2.00000
47 -9.5514 2.00000
48 -9.5202 2.00000
49 -9.4483 2.00000
50 -9.3904 2.00000
51 -9.2889 2.00000
52 -9.2000 2.00000
53 -9.1606 2.00000
54 -9.0995 2.00000
55 -9.0768 2.00000
56 -8.9388 2.00000
57 -8.8136 2.00000
58 -8.7133 2.00000
59 -8.6395 2.00000
60 -8.6351 2.00000
61 -8.4767 2.00000
62 -8.4437 2.00000
63 -8.2230 2.00000
64 -8.1793 2.00000
65 -8.1092 2.00000
66 -8.0706 2.00000
67 -7.9249 2.00000
68 -7.9227 2.00000
69 -7.8644 2.00000
70 -7.7887 2.00000
71 -7.5305 2.00000
72 -7.4648 2.00000
73 -7.4375 2.00000
74 -7.3500 2.00000
75 -7.1976 2.00000
76 -7.1119 2.00000
77 -7.0633 2.00000
78 -7.0357 2.00000
79 -6.8819 2.00000
80 -6.8512 2.00000
81 -6.7775 2.00000
82 -6.7290 2.00000
83 -6.7133 2.00000
84 -6.5625 2.00000
85 -6.1012 2.00000
86 -6.0512 2.00000
87 -5.9489 2.00000
88 -5.8900 2.00001
89 -5.3858 2.05836
90 -5.3855 2.05814
91 -5.3372 1.98109
92 -5.3120 1.90240
93 -0.8337 -0.00000
94 -0.7627 -0.00000
95 -0.3719 -0.00000
96 -0.3111 -0.00000
97 -0.1959 -0.00000
98 -0.1076 -0.00000
99 -0.0469 -0.00000
100 -0.0145 -0.00000
101 0.1502 0.00000
102 0.2530 0.00000
103 0.2874 0.00000
104 0.3429 0.00000
105 0.3862 0.00000
106 0.4090 0.00000
107 0.5247 0.00000
108 0.5364 0.00000
109 0.5612 0.00000
110 0.6140 0.00000
111 0.6526 0.00000
112 0.6699 0.00000
113 0.6792 0.00000
114 0.7053 0.00000
115 0.7530 0.00000
116 0.7813 0.00000
117 0.8073 0.00000
118 0.8217 0.00000
119 0.8406 0.00000
120 0.8571 0.00000
121 0.9125 0.00000
122 0.9234 0.00000
123 0.9367 0.00000
124 1.0520 0.00000
125 1.0657 0.00000
126 1.0843 0.00000
127 1.0972 0.00000
128 1.1182 0.00000
129 1.1628 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
10.180 13.536 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.536 17.999 0.002 0.004 -0.001 -0.006 -0.014 0.005
0.001 0.002 -4.316 0.001 -0.003 8.446 -0.003 0.005
0.003 0.004 0.001 -4.314 0.001 -0.003 8.441 -0.002
-0.001 -0.001 -0.003 0.001 -4.310 0.005 -0.002 8.434
-0.004 -0.006 8.446 -0.003 0.005 -18.663 0.005 -0.009
-0.010 -0.014 -0.003 8.441 -0.002 0.005 -18.654 0.003
0.004 0.005 0.005 -0.002 8.434 -0.009 0.003 -18.641
total augmentation occupancy for first ion, spin component: 1
7.250 -3.072 0.102 0.203 -0.037 0.015 0.032 -0.006
-3.072 1.329 -0.077 -0.160 0.036 -0.008 -0.018 0.004
0.102 -0.077 1.591 -0.000 -0.004 0.137 -0.003 0.005
0.203 -0.160 -0.000 1.586 0.001 -0.003 0.131 -0.002
-0.037 0.036 -0.004 0.001 1.599 0.005 -0.002 0.124
0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001
0.032 -0.018 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.006 0.004 0.005 -0.002 0.124 0.001 -0.000 0.010
------------------------ 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 4998.86738 3984.14459 5422.45123 645.63154 -455.93926 1351.52931
Hartree 6975.23311 6118.27643 7669.15782 545.94163 -383.92252 1301.38730
E(xc) -723.87165 -724.17091 -723.96585 0.27484 -0.30002 -0.05815
Local -13965.49299-12091.46619-15059.11389 -1183.76767 818.18111 -2654.75907
n-local -65.28996 -62.96776 -64.71020 -0.05577 -0.23363 -1.34278
augment 10.94545 10.20196 10.07799 -0.35783 1.46170 -0.05264
Kinetic 2746.34915 2742.29473 2722.38622 -7.33659 20.81941 3.62762
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.4967770 -10.9244039 -10.9539364 0.3301624 0.0667820 0.3315992
in kB -1.8686331 -1.9447591 -1.9500165 0.0587754 0.0118885 0.0590312
external PRESSURE = -1.9211363 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
-----------------------------------------------------------------------------------------------
0.978E+02 -.310E+02 -.107E+03 -.967E+02 0.296E+02 0.103E+03 -.115E+01 0.136E+01 0.329E+01 0.257E-04 -.222E-04 0.103E-03
0.567E+02 0.183E+03 0.278E+02 -.564E+02 -.180E+03 -.275E+02 -.314E+00 -.304E+01 -.263E+00 0.792E-04 -.556E-04 0.355E-04
0.153E+03 0.112E+03 0.248E+02 -.152E+03 -.109E+03 -.245E+02 -.165E+01 -.259E+01 -.251E+00 -.223E-05 -.147E-05 0.109E-04
-.130E+03 -.301E+02 -.105E+03 0.127E+03 0.303E+02 0.102E+03 0.268E+01 -.175E+00 0.257E+01 0.848E-05 0.735E-05 0.160E-04
0.713E+02 -.607E+02 -.947E+02 -.685E+02 0.601E+02 0.935E+02 -.281E+01 0.659E+00 0.127E+01 -.443E-04 0.578E-04 0.218E-04
0.530E+02 -.150E+03 -.632E+02 -.508E+02 0.149E+03 0.620E+02 -.221E+01 0.166E+01 0.125E+01 -.215E-04 -.216E-04 0.770E-04
0.833E+02 0.548E+02 -.132E+01 -.855E+02 -.566E+02 -.283E+00 0.218E+01 0.182E+01 0.159E+01 0.178E-03 0.164E-04 0.117E-03
0.116E+03 0.230E+02 -.217E+02 -.116E+03 -.259E+02 0.233E+02 0.159E+00 0.286E+01 -.164E+01 0.470E-04 -.779E-04 0.251E-04
-.236E+02 -.159E+03 0.265E+02 0.253E+02 0.162E+03 -.277E+02 -.165E+01 -.247E+01 0.121E+01 -.772E-04 -.168E-03 0.111E-03
-.468E+02 0.965E+02 0.765E+02 0.484E+02 -.973E+02 -.774E+02 -.158E+01 0.864E+00 0.932E+00 -.169E-03 -.342E-04 0.232E-04
0.167E+02 0.163E+03 -.761E+02 -.169E+02 -.165E+03 0.775E+02 0.206E+00 0.216E+01 -.139E+01 -.640E-04 0.116E-03 0.557E-05
-.354E+02 -.506E+02 -.466E+02 0.337E+02 0.533E+02 0.471E+02 0.174E+01 -.278E+01 -.544E+00 0.430E-04 -.533E-04 -.901E-04
-.415E+02 -.890E+02 -.563E+02 0.395E+02 0.887E+02 0.589E+02 0.204E+01 0.390E+00 -.263E+01 -.811E-04 -.578E-04 0.291E-04
-.209E+03 0.102E+03 0.503E+02 0.211E+03 -.104E+03 -.518E+02 -.194E+01 0.225E+01 0.148E+01 0.107E-03 0.376E-04 -.230E-03
0.531E+02 0.101E+03 0.884E+02 -.549E+02 -.102E+03 -.900E+02 0.183E+01 0.388E+00 0.160E+01 0.167E-03 -.346E-03 -.232E-03
0.746E+02 0.111E+03 -.101E+03 -.760E+02 -.112E+03 0.103E+03 0.141E+01 0.183E+00 -.193E+01 -.377E-03 -.133E-03 -.555E-03
-.866E+02 -.650E+02 0.261E+03 0.123E+03 0.622E+02 -.271E+03 -.360E+02 0.272E+01 0.104E+02 0.142E-03 -.686E-04 -.197E-04
0.750E+02 -.558E+02 -.103E+03 -.819E+02 0.529E+02 0.121E+03 0.690E+01 0.289E+01 -.176E+02 0.125E-03 -.970E-04 0.230E-03
0.639E+02 -.111E+03 0.243E+03 -.301E+02 0.102E+03 -.241E+03 -.338E+02 0.875E+01 -.167E+01 0.548E-05 -.701E-04 -.716E-04
0.233E+03 -.228E+03 -.518E+02 -.217E+03 0.261E+03 0.433E+02 -.159E+02 -.332E+02 0.856E+01 -.542E-04 -.154E-03 0.136E-03
-.339E+02 0.215E+02 0.293E+03 0.187E+02 -.502E+02 -.312E+03 0.153E+02 0.287E+02 0.186E+02 0.173E-04 -.752E-04 -.137E-03
-.207E+03 0.459E+02 -.838E+02 0.212E+03 -.442E+02 0.985E+02 -.533E+01 -.170E+01 -.147E+02 0.983E-04 0.530E-04 -.209E-03
-.856E+02 -.119E+03 0.250E+03 0.750E+02 0.865E+02 -.256E+03 0.107E+02 0.327E+02 0.558E+01 0.657E-05 -.424E-05 -.104E-03
-.309E+03 -.172E+03 -.280E+02 0.335E+03 0.158E+03 0.461E+01 -.263E+02 0.139E+02 0.234E+02 -.164E-03 -.247E-04 0.112E-03
-.549E+01 0.497E+02 -.641E+01 0.532E+01 -.513E+02 0.686E+01 0.148E+00 0.158E+01 -.444E+00 -.164E-03 -.652E-04 0.143E-03
0.971E+02 0.412E+02 -.203E+03 -.959E+02 -.565E+02 0.206E+03 -.113E+01 0.152E+02 -.310E+01 -.110E-04 0.389E-05 -.431E-04
0.141E+02 -.120E+03 0.703E+02 -.279E+02 0.121E+03 -.751E+02 0.138E+02 -.240E+00 0.477E+01 -.870E-04 -.650E-04 0.128E-04
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0.492E+02 0.583E+02 0.412E+02 -.531E+02 -.600E+02 -.444E+02 0.386E+01 0.172E+01 0.327E+01 0.107E-04 -.184E-04 -.659E-05
0.716E+02 0.143E+02 0.469E+02 -.755E+02 -.138E+02 -.505E+02 0.388E+01 -.550E+00 0.367E+01 -.734E-05 0.204E-05 -.118E-04
0.564E+02 0.406E+02 -.475E+02 -.587E+02 -.424E+02 0.520E+02 0.227E+01 0.179E+01 -.450E+01 -.606E-05 0.877E-06 0.258E-04
0.282E+01 0.677E+02 0.277E+02 0.433E+00 -.716E+02 -.295E+02 -.325E+01 0.393E+01 0.175E+01 0.117E-04 -.953E-05 -.713E-05
0.642E+02 -.602E+02 0.933E+02 -.687E+02 0.642E+02 -.989E+02 0.458E+01 -.401E+01 0.566E+01 -.314E-05 -.403E-05 -.276E-04
0.113E+03 0.254E+00 -.450E+02 -.120E+03 -.212E+01 0.483E+02 0.736E+01 0.186E+01 -.336E+01 -.691E-04 -.310E-04 0.546E-04
-.122E+02 -.344E+02 0.487E+02 0.132E+02 0.353E+02 -.516E+02 -.102E+01 -.864E+00 0.286E+01 -.314E-05 -.164E-04 0.132E-04
0.828E+01 -.628E+02 -.271E+02 -.834E+01 0.652E+02 0.290E+02 0.597E-01 -.245E+01 -.190E+01 -.610E-05 -.291E-04 0.176E-04
-.123E+02 0.412E+02 -.858E+01 0.138E+02 -.433E+02 0.102E+02 -.149E+01 0.212E+01 -.160E+01 -.295E-04 -.239E-04 -.630E-05
-.634E+01 0.229E+02 0.569E+02 0.646E+01 -.236E+02 -.599E+02 -.134E+00 0.726E+00 0.300E+01 -.188E-04 -.154E-04 0.126E-05
0.262E+02 0.599E+02 -.164E+01 -.281E+02 -.620E+02 0.388E+00 0.194E+01 0.205E+01 0.125E+01 0.142E-04 0.195E-04 0.689E-05
-.164E+02 0.440E+02 -.318E+02 0.189E+02 -.455E+02 0.330E+02 -.247E+01 0.146E+01 -.124E+01 -.379E-04 0.195E-04 -.222E-04
0.862E+02 -.192E+02 -.263E+02 -.929E+02 0.214E+02 0.251E+02 0.675E+01 -.224E+01 0.112E+01 0.693E-04 -.194E-04 0.902E-05
-.184E+02 -.432E+02 -.788E+02 0.218E+02 0.474E+02 0.835E+02 -.338E+01 -.421E+01 -.473E+01 -.405E-04 -.362E-04 -.579E-04
-.405E+02 -.385E+02 0.695E+02 0.454E+02 0.407E+02 -.744E+02 -.487E+01 -.216E+01 0.485E+01 -.302E-04 -.931E-05 0.524E-05
0.176E+01 -.544E+02 -.592E+02 -.655E+00 0.576E+02 0.655E+02 -.118E+01 -.321E+01 -.634E+01 -.320E-04 -.143E-04 -.172E-04
-.208E+02 -.105E+02 -.859E+02 0.202E+02 0.106E+02 0.911E+02 0.554E+00 -.101E+00 -.523E+01 -.438E-05 0.129E-04 0.118E-04
-.941E+02 0.160E+02 -.782E+01 0.990E+02 -.178E+02 0.697E+01 -.490E+01 0.182E+01 0.845E+00 -.180E-06 -.668E-05 -.637E-05
-.368E+02 -.628E+02 0.747E+02 0.398E+02 0.697E+02 -.776E+02 -.299E+01 -.686E+01 0.288E+01 -.184E-04 -.580E-04 -.385E-05
0.136E+02 -.449E+01 -.821E+02 -.137E+02 0.350E+01 0.874E+02 0.560E-01 0.101E+01 -.530E+01 -.203E-04 0.294E-04 0.108E-04
0.387E+02 0.247E+02 0.376E+01 -.418E+02 -.285E+02 -.609E+01 0.323E+01 0.371E+01 0.236E+01 -.168E-04 0.327E-05 -.406E-05
0.393E+02 -.664E+02 -.107E+02 -.415E+02 0.712E+02 0.994E+01 0.214E+01 -.480E+01 0.798E+00 -.146E-04 0.107E-04 0.126E-04
0.109E+02 -.821E+02 0.140E+02 -.111E+02 0.870E+02 -.161E+02 0.169E+00 -.493E+01 0.213E+01 -.450E-05 -.180E-04 0.157E-04
0.399E+01 -.356E+02 -.735E+02 -.377E+01 0.361E+02 0.789E+02 -.229E+00 -.556E+00 -.532E+01 -.531E-05 -.555E-05 0.299E-04
0.618E+02 -.152E+02 -.429E+00 -.665E+02 0.129E+02 -.673E+00 0.474E+01 0.232E+01 0.110E+01 -.623E-05 -.516E-05 0.152E-04
-.357E+02 -.890E+02 0.868E+02 0.377E+02 0.953E+02 -.919E+02 -.204E+01 -.627E+01 0.504E+01 0.346E-05 0.744E-05 -.388E-04
-.375E+02 -.903E+02 -.711E+02 0.378E+02 0.964E+02 0.768E+02 -.345E+00 -.605E+01 -.569E+01 -.142E-04 0.405E-04 0.713E-04
-.470E+02 0.151E+02 0.513E+02 0.477E+02 -.153E+02 -.543E+02 -.724E+00 0.157E+00 0.298E+01 0.109E-04 -.263E-04 -.139E-04
-.716E+02 0.257E+02 -.192E+02 0.741E+02 -.265E+02 0.209E+02 -.243E+01 0.841E+00 -.171E+01 0.360E-04 -.102E-04 -.645E-04
0.369E+02 0.444E+02 0.435E-02 -.396E+02 -.457E+02 0.981E+00 0.263E+01 0.134E+01 -.984E+00 0.228E-04 -.220E-04 -.480E-04
0.649E+01 0.176E+01 0.527E+02 -.703E+01 0.224E-01 -.552E+02 0.539E+00 -.179E+01 0.249E+01 0.163E-04 -.512E-04 0.123E-04
0.363E+02 -.229E+01 -.284E+02 -.386E+02 0.429E+01 0.286E+02 0.232E+01 -.201E+01 -.194E+00 -.745E-04 0.203E-04 -.590E-04
0.181E+02 0.575E+02 -.252E+02 -.192E+02 -.603E+02 0.256E+02 0.110E+01 0.286E+01 -.390E+00 -.383E-04 -.538E-04 -.819E-04
-.287E+02 -.579E+02 -.553E+02 0.301E+02 0.647E+02 0.569E+02 -.133E+01 -.687E+01 -.166E+01 0.762E-04 0.332E-03 0.495E-04
-.761E+02 0.574E+02 -.449E+02 0.818E+02 -.615E+02 0.464E+02 -.567E+01 0.414E+01 -.147E+01 0.285E-03 -.186E-03 0.226E-04
-.705E+02 0.118E+02 0.649E+02 0.756E+02 -.103E+02 -.696E+02 -.515E+01 -.153E+01 0.478E+01 -.142E-03 -.369E-04 0.140E-03
-.353E+02 0.833E+02 -.330E+02 0.372E+02 -.887E+02 0.373E+02 -.195E+01 0.539E+01 -.431E+01 -.588E-04 0.157E-03 -.130E-03
-----------------------------------------------------------------------------------------------
0.391E+02 -.586E+02 -.317E+02 0.178E-12 0.568E-13 -.128E-12 -.391E+02 0.586E+02 0.317E+02 -.108E-03 -.158E-02 -.131E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.30818 10.55533 4.77337 0.005507 -0.001048 -0.002548
7.86724 7.95211 4.04094 -0.000792 -0.008117 0.003856
3.96127 9.13094 3.29276 -0.000246 -0.002506 -0.001030
19.49849 12.76147 7.41641 0.022446 0.016138 0.001353
16.60797 11.60918 7.44170 0.028214 0.008495 0.024910
17.99941 15.50372 7.41438 -0.001295 -0.000740 -0.001293
7.92579 9.81547 4.14655 0.004520 -0.003154 -0.007107
4.90766 10.72517 3.55847 0.001021 -0.006916 0.004263
10.66975 10.80022 5.28755 -0.009565 -0.008742 -0.003527
13.33995 9.50771 5.29541 0.009136 -0.005832 -0.004516
11.10081 8.45728 7.15402 -0.002846 -0.004000 -0.000761
18.31594 11.48526 6.69949 0.021215 0.005460 0.002960
19.42709 14.49427 6.74379 -0.010654 0.001755 -0.010368
19.22229 8.43196 6.64434 0.012203 0.002208 0.003646
17.27542 6.40392 5.58761 0.003057 0.017618 0.000493
17.12173 7.32230 8.51294 0.011977 -0.004271 0.024390
8.30342 10.47655 2.67902 -0.002040 -0.011609 -0.010332
9.12544 10.22122 5.21030 -0.008314 0.003828 -0.001929
5.64259 11.24159 2.14422 -0.001805 0.001970 -0.001560
3.84735 11.94700 3.96303 -0.000201 0.002288 0.005061
18.24121 11.65067 5.05356 -0.015369 0.010242 0.024860
18.90519 9.99006 7.06250 0.014225 -0.000709 0.000227
19.29907 14.27881 5.08662 0.011034 -0.001940 -0.001049
20.85459 15.32186 6.97868 0.010716 0.007784 -0.002861
11.71127 9.54155 5.91222 -0.024776 -0.007713 0.007726
10.22694 9.21333 8.43448 -0.005184 -0.000283 0.004803
13.99210 11.10394 5.38193 -0.038084 0.036285 -0.040104
17.86193 7.38889 6.91592 -0.002822 -0.004831 -0.014623
18.17845 7.69729 9.81765 -0.013280 -0.003702 -0.010889
18.32641 5.15026 5.02812 0.001590 -0.002434 -0.002943
5.96012 9.98292 5.65043 -0.002478 0.001103 -0.000121
6.54376 11.57184 5.13599 0.001640 0.002881 -0.002719
7.53814 10.87980 2.21786 -0.002436 0.000020 -0.003547
7.71259 7.49206 5.02828 -0.004041 -0.005749 0.005756
8.81870 7.57107 3.63969 -0.000464 -0.000820 0.000513
7.06416 7.60982 3.37068 -0.003923 0.001642 -0.002426
3.16587 9.25470 2.54171 0.000686 0.002405 0.001451
3.49510 8.77579 4.22546 -0.000572 0.004358 -0.001519
4.63338 8.33473 2.93830 -0.003747 -0.001509 0.001066
5.08757 11.70366 1.49636 -0.004103 0.003590 -0.002159
2.99564 11.70036 4.35377 -0.001958 -0.007784 0.003271
11.16164 11.19899 3.93976 0.002642 0.005352 -0.004695
10.63615 11.97626 6.20297 -0.001398 0.012605 0.011427
14.06609 8.46395 6.08696 -0.004733 0.008353 -0.009463
13.40861 9.16216 3.84635 -0.013152 -0.032875 -0.038061
10.15670 7.47424 6.54941 0.000735 -0.001195 -0.001160
12.28522 7.77219 7.74262 0.001336 0.000091 -0.002912
9.27852 9.54305 8.27057 -0.006347 -0.002554 -0.004333
10.70687 9.82118 9.09452 -0.001036 0.002954 0.002661
14.68933 11.40218 4.70273 -0.002746 -0.024672 -0.040845
14.16830 11.54803 6.27987 -0.079766 0.005545 -0.010814
19.37391 12.79195 8.51255 0.003418 -0.000838 -0.001422
20.52010 12.38624 7.22981 0.021820 0.008259 -0.001129
18.61342 12.49704 4.72588 -0.008398 -0.010766 0.003765
16.60741 11.40991 8.52231 0.030210 0.018883 0.052477
15.95445 10.86573 6.96385 0.047393 -0.033342 0.026067
16.16989 12.60580 7.27293 0.014826 -0.004419 0.016453
17.97668 16.51223 6.97343 0.001279 0.001019 0.000006
18.06097 15.61383 8.50866 0.001015 0.003288 -0.003742
17.03723 15.02044 7.18667 0.000789 0.004306 0.000902
19.53868 15.02695 4.51708 0.001408 -0.001770 -0.000317
20.86586 16.02239 7.64804 0.000118 0.006742 0.005032
19.56854 8.33136 5.19276 -0.000694 0.001924 0.006822
20.39829 8.02471 7.46611 0.000194 0.001052 0.001678
16.02250 5.76419 6.08038 -0.002857 0.000117 0.000832
17.03030 7.26124 4.39372 0.000351 -0.001251 0.003026
16.00602 8.30976 8.60650 -0.004713 -0.002697 0.005482
16.60632 5.93315 8.68827 0.004097 -0.000112 -0.001167
18.37581 8.66934 10.04105 0.001217 0.001489 -0.001012
18.98923 7.11548 10.01404 0.002537 0.002063 0.002037
19.06485 5.37153 4.36415 -0.003887 -0.000961 -0.002079
18.61245 4.39449 5.64668 -0.003851 -0.002250 -0.006186
-----------------------------------------------------------------------------------
total drift: -0.005543 -0.010580 0.001820
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.4691348184 eV
energy without entropy= -383.5193275651 energy(sigma->0) = -383.48586573
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.672 1.492 0.013 2.176
2 0.672 1.505 0.017 2.194
3 0.672 1.504 0.017 2.193
4 0.672 1.494 0.013 2.179
5 0.673 1.508 0.017 2.198
6 0.671 1.504 0.017 2.193
7 0.667 0.960 0.333 1.960
8 0.672 0.958 0.318 1.948
9 0.677 0.961 0.266 1.905
10 0.679 0.986 0.239 1.904
11 0.679 0.981 0.235 1.896
12 0.666 0.961 0.336 1.963
13 0.672 0.959 0.318 1.950
14 0.673 0.966 0.275 1.914
15 0.679 0.981 0.236 1.895
16 0.679 0.979 0.236 1.895
17 1.244 2.950 0.010 4.204
18 1.236 2.970 0.005 4.211
19 1.242 2.953 0.010 4.205
20 1.245 2.944 0.010 4.199
21 1.244 2.948 0.010 4.202
22 1.234 2.977 0.005 4.216
23 1.242 2.953 0.010 4.204
24 1.245 2.944 0.010 4.200
25 0.974 2.195 0.006 3.175
26 0.964 2.235 0.014 3.212
27 0.965 2.236 0.014 3.214
28 0.975 2.195 0.006 3.176
29 0.961 2.241 0.014 3.216
30 0.964 2.232 0.014 3.210
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.148 0.006 0.000 0.154
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 0.164
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.154 0.006 0.000 0.160
41 0.155 0.006 0.000 0.161
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.151 0.001 0.000 0.152
45 0.152 0.001 0.000 0.152
46 0.152 0.001 0.000 0.153
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 0.160 0.004 0.000 0.164
51 0.161 0.004 0.000 0.166
52 0.159 0.002 0.000 0.162
53 0.158 0.002 0.000 0.161
54 0.148 0.006 0.000 0.154
55 0.162 0.002 0.000 0.164
56 0.161 0.002 0.000 0.163
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 0.152
68 0.152 0.001 0.000 0.153
69 0.161 0.004 0.000 0.165
70 0.161 0.004 0.000 0.165
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.10 55.78 3.03 91.92
total amount of memory used by VASP MPI-rank0 563012. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7980. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 734.055
User time (sec): 656.949
System time (sec): 77.107
Elapsed time (sec): 735.198
Maximum memory used (kb): 1305276.
Average memory used (kb): N/A
Minor page faults: 406216
Major page faults: 0
Voluntary context switches: 12591