iterations/neb0_image04_iter13_OUTCAR.out output for 3: !!! 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
terminated
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 00:57:54
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 35 1.10 36 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 0.352- 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 0.499 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 0.409 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 0.313- 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 0.636 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)
0.210268680 0.527763350 0.318219030
0.262237470 0.397601140 0.269386420
0.132038200 0.456546040 0.219504800
0.649948910 0.638072540 0.494442850
0.553554680 0.580450120 0.496010040
0.599984450 0.775176360 0.494303830
0.264193480 0.490775970 0.276422040
0.163581110 0.536259710 0.237232130
0.355654460 0.539998920 0.352487150
0.444696320 0.475406100 0.353065450
0.370021970 0.422865210 0.476918000
0.610516170 0.574256150 0.446614180
0.647568650 0.724707130 0.449593420
0.640747310 0.421600700 0.442953480
0.575852820 0.320199500 0.372514440
0.570733870 0.366113300 0.567541150
0.276787170 0.523858070 0.178603510
0.304172580 0.511058500 0.347356050
0.188079460 0.562077150 0.142943670
0.128236410 0.597367180 0.264176400
0.608067750 0.582528260 0.336910250
0.630167620 0.499490240 0.470834880
0.643294430 0.713945020 0.339123100
0.695167630 0.766084790 0.465256410
0.390373450 0.477073460 0.394133010
0.340895350 0.460672240 0.562291130
0.466478860 0.555215130 0.358906730
0.595402820 0.369436330 0.461061910
0.605952560 0.384864270 0.654512770
0.610887730 0.257513460 0.335224010
0.198663420 0.499147260 0.376698500
0.218114320 0.578591490 0.342400680
0.251264420 0.543988860 0.147859460
0.257081610 0.374611750 0.335220190
0.293953770 0.378564510 0.242627880
0.235465780 0.380490430 0.224696440
0.105522910 0.462729540 0.169439470
0.116500050 0.438787960 0.281683830
0.154441980 0.416738900 0.195875850
0.169582960 0.585182170 0.099744240
0.099848790 0.585026100 0.290236230
0.372051000 0.559949530 0.262619870
0.354532190 0.598820000 0.413528300
0.468863600 0.423180910 0.405803100
0.446949570 0.458125430 0.256417660
0.338548330 0.373709240 0.436621420
0.409499250 0.388613460 0.516173980
0.309279130 0.477153880 0.551362660
0.356897770 0.491060110 0.606300210
0.489645720 0.570120270 0.313486820
0.472338390 0.577396980 0.418784520
0.645798790 0.639597160 0.567516400
0.684004030 0.619296850 0.481997400
0.620454130 0.624850840 0.315070870
0.553571490 0.570473740 0.568088580
0.531715450 0.543307340 0.464175620
0.538986090 0.630293560 0.484847850
0.599228870 0.825607630 0.464910160
0.602038910 0.780687460 0.567250040
0.567914550 0.751013970 0.479118630
0.651292990 0.751345030 0.301155670
0.695533470 0.801117310 0.509882150
0.652289510 0.416561560 0.346191090
0.679943060 0.401231370 0.497739210
0.534086480 0.288201900 0.405374920
0.567683990 0.363060690 0.292927180
0.533543630 0.415490740 0.573763070
0.553545970 0.296667570 0.579228190
0.612532280 0.433463880 0.669417520
0.632975670 0.355770320 0.667603220
0.635504090 0.268573550 0.290962360
0.620427060 0.219725390 0.376464430
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)
0.21026868 0.52776335 0.31821903
0.26223747 0.39760114 0.26938642
0.13203820 0.45654604 0.21950480
0.64994891 0.63807254 0.49444285
0.55355468 0.58045012 0.49601004
0.59998445 0.77517636 0.49430383
0.26419348 0.49077597 0.27642204
0.16358111 0.53625971 0.23723213
0.35565446 0.53999892 0.35248715
0.44469632 0.47540610 0.35306545
0.37002197 0.42286521 0.47691800
0.61051617 0.57425615 0.44661418
0.64756865 0.72470713 0.44959342
0.64074731 0.42160070 0.44295348
0.57585282 0.32019950 0.37251444
0.57073387 0.36611330 0.56754115
0.27678717 0.52385807 0.17860351
0.30417258 0.51105850 0.34735605
0.18807946 0.56207715 0.14294367
0.12823641 0.59736718 0.26417640
0.60806775 0.58252826 0.33691025
0.63016762 0.49949024 0.47083488
0.64329443 0.71394502 0.33912310
0.69516763 0.76608479 0.46525641
0.39037345 0.47707346 0.39413301
0.34089535 0.46067224 0.56229113
0.46647886 0.55521513 0.35890673
0.59540282 0.36943633 0.46106191
0.60595256 0.38486427 0.65451277
0.61088773 0.25751346 0.33522401
0.19866342 0.49914726 0.37669850
0.21811432 0.57859149 0.34240068
0.25126442 0.54398886 0.14785946
0.25708161 0.37461175 0.33522019
0.29395377 0.37856451 0.24262788
0.23546578 0.38049043 0.22469644
0.10552291 0.46272954 0.16943947
0.11650005 0.43878796 0.28168383
0.15444198 0.41673890 0.19587585
0.16958296 0.58518217 0.09974424
0.09984879 0.58502610 0.29023623
0.37205100 0.55994953 0.26261987
0.35453219 0.59882000 0.41352830
0.46886360 0.42318091 0.40580310
0.44694957 0.45812543 0.25641766
0.33854833 0.37370924 0.43662142
0.40949925 0.38861346 0.51617398
0.30927913 0.47715388 0.55136266
0.35689777 0.49106011 0.60630021
0.48964572 0.57012027 0.31348682
0.47233839 0.57739698 0.41878452
0.64579879 0.63959716 0.56751640
0.68400403 0.61929685 0.48199740
0.62045413 0.62485084 0.31507087
0.55357149 0.57047374 0.56808858
0.53171545 0.54330734 0.46417562
0.53898609 0.63029356 0.48484785
0.59922887 0.82560763 0.46491016
0.60203891 0.78068746 0.56725004
0.56791455 0.75101397 0.47911863
0.65129299 0.75134503 0.30115567
0.69553347 0.80111731 0.50988215
0.65228951 0.41656156 0.34619109
0.67994306 0.40123137 0.49773921
0.53408648 0.28820190 0.40537492
0.56768399 0.36306069 0.29292718
0.53354363 0.41549074 0.57376307
0.55354597 0.29666757 0.57922819
0.61253228 0.43346388 0.66941752
0.63297567 0.35577032 0.66760322
0.63550409 0.26857355 0.29096236
0.62042706 0.21972539 0.37646443
position of ions in cartesian coordinates (Angst):
6.30806040 10.55526700 4.77328545
7.86712410 7.95202280 4.04079630
3.96114600 9.13092080 3.29257200
19.49846730 12.76145080 7.41664275
16.60664040 11.60900240 7.44015060
17.99953350 15.50352720 7.41455745
7.92580440 9.81551940 4.14633060
4.90743330 10.72519420 3.55848195
10.66963380 10.79997840 5.28730725
13.34088960 9.50812200 5.29598175
11.10065910 8.45730420 7.15377000
18.31548510 11.48512300 6.69921270
19.42705950 14.49414260 6.74390130
19.22241930 8.43201400 6.64430220
17.27558460 6.40399000 5.58771660
17.12201610 7.32226600 8.51311725
8.30361510 10.47716140 2.67905265
9.12517740 10.22117000 5.21034075
5.64238380 11.24154300 2.14415505
3.84709230 11.94734360 3.96264600
18.24203250 11.65056520 5.05365375
18.90502860 9.98980480 7.06252320
19.29883290 14.27890040 5.08684650
20.85502890 15.32169580 6.97884615
11.71120350 9.54146920 5.91199515
10.22686050 9.21344480 8.43436695
13.99436580 11.10430260 5.38360095
17.86208460 7.38872660 6.91592865
18.17857680 7.69728540 9.81769155
18.32663190 5.15026920 5.02836015
5.95990260 9.98294520 5.65047750
6.54342960 11.57182980 5.13601020
7.53793260 10.87977720 2.21789190
7.71244830 7.49223500 5.02830285
8.81861310 7.57129020 3.63941820
7.06397340 7.60980860 3.37044660
3.16568730 9.25459080 2.54159205
3.49500150 8.77575920 4.22525745
4.63325940 8.33477800 2.93813775
5.08748880 11.70364340 1.49616360
2.99546370 11.70052200 4.35354345
11.16153000 11.19899060 3.93929805
10.63596570 11.97640000 6.20292450
14.06590800 8.46361820 6.08704650
13.40848710 9.16250860 3.84626490
10.15644990 7.47418480 6.54932130
12.28497750 7.77226920 7.74260970
9.27837390 9.54307760 8.27043990
10.70693310 9.82120220 9.09450315
14.68937160 11.40240540 4.70230230
14.17015170 11.54793960 6.28176780
19.37396370 12.79194320 8.51274600
20.52012090 12.38593700 7.22996100
18.61362390 12.49701680 4.72606305
16.60714470 11.40947480 8.52132870
15.95146350 10.86614680 6.96263430
16.16958270 12.60587120 7.27271775
17.97686610 16.51215260 6.97365240
18.06116730 15.61374920 8.50875060
17.03743650 15.02027940 7.18677945
19.53878970 15.02690060 4.51733505
20.86600410 16.02234620 7.64823225
19.56868530 8.33123120 5.19286635
20.39829180 8.02462740 7.46608815
16.02259440 5.76403800 6.08062380
17.03051970 7.26121380 4.39390770
16.00630890 8.30981480 8.60644605
16.60637910 5.93335140 8.68842285
18.37596840 8.66927760 10.04126280
18.98927010 7.11540640 10.01404830
19.06512270 5.37147100 4.36443540
18.61281180 4.39450780 5.64696645
--------------------------------------------------------------------------------------------------------
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 1428 (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) : 0.1449654E+04 (-0.4420123E+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 = 14405.13851905
-Hartree energ DENC = -19922.86405922
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.95363655
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.00994485
eigenvalues EBANDS = -1102.43371036
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1449.65428306 eV
energy without entropy = 1449.64433821 energy(sigma->0) = 1449.65096811
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 435
total energy-change (2. order) :-0.1224246E+04 (-0.1149637E+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 = 14405.13851905
-Hartree energ DENC = -19922.86405922
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.95363655
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05523840
eigenvalues EBANDS = -2326.72453148
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 225.40875548 eV
energy without entropy = 225.35351708 energy(sigma->0) = 225.39034268
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5877544E+03 (-0.5844260E+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 = 14405.13851905
-Hartree energ DENC = -19922.86405922
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.95363655
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02183358
eigenvalues EBANDS = -2914.44553107
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -362.34564892 eV
energy without entropy = -362.36748250 energy(sigma->0) = -362.35292678
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7096193E+02 (-0.7070077E+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 = 14405.13851905
-Hartree energ DENC = -19922.86405922
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.95363655
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03925671
eigenvalues EBANDS = -2985.42488443
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.30757915 eV
energy without entropy = -433.34683586 energy(sigma->0) = -433.32066472
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1587916E+01 (-0.1585473E+01)
number of electron 184.0000096 magnetization
augmentation part 8.2850879 magnetization
Broyden mixing:
rms(total) = 0.42607E+01 rms(broyden)= 0.42582E+01
rms(prec ) = 0.44206E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.13851905
-Hartree energ DENC = -19922.86405922
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.95363655
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03951679
eigenvalues EBANDS = -2987.01306062
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.89549526 eV
energy without entropy = -434.93501205 energy(sigma->0) = -434.90866752
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4587804E+02 (-0.1476119E+02)
number of electron 184.0000079 magnetization
augmentation part 6.3925429 magnetization
Broyden mixing:
rms(total) = 0.20802E+01 rms(broyden)= 0.20794E+01
rms(prec ) = 0.21186E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1513
1.1513
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.13851905
-Hartree energ DENC = -20351.25277706
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.23329155
PAW double counting = 10123.63773170 -9978.14560424
entropy T*S EENTRO = 0.04952520
eigenvalues EBANDS = -2532.91984589
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.01745411 eV
energy without entropy = -389.06697931 energy(sigma->0) = -389.03396251
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3449689E+01 (-0.1349681E+01)
number of electron 184.0000077 magnetization
augmentation part 6.1004139 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= 1.2869
1.2869 1.2869
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.13851905
-Hartree energ DENC = -20494.23818063
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.43035277
PAW double counting = 15021.79249321 -14877.02296700
entropy T*S EENTRO = 0.02874608
eigenvalues EBANDS = -2393.93843448
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.56776541 eV
energy without entropy = -385.59651149 energy(sigma->0) = -385.57734744
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1462660E+01 (-0.2166501E+00)
number of electron 184.0000078 magnetization
augmentation part 6.1960242 magnetization
Broyden mixing:
rms(total) = 0.43424E+00 rms(broyden)= 0.43417E+00
rms(prec ) = 0.45354E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4739
2.2731 1.0743 1.0743
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.13851905
-Hartree energ DENC = -20567.55759009
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.39819533
PAW double counting = 17235.71151486 -17091.15287243
entropy T*S EENTRO = 0.03889035
eigenvalues EBANDS = -2322.92346829
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.10510562 eV
energy without entropy = -384.14399597 energy(sigma->0) = -384.11806907
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.5395079E+00 (-0.1617944E+00)
number of electron 184.0000077 magnetization
augmentation part 6.1686770 magnetization
Broyden mixing:
rms(total) = 0.13427E+00 rms(broyden)= 0.13412E+00
rms(prec ) = 0.15285E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3145
2.2857 1.1085 0.9318 0.9318
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.13851905
-Hartree energ DENC = -20650.39509314
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.58411853
PAW double counting = 18927.61449847 -18783.36337416
entropy T*S EENTRO = 0.02305619
eigenvalues EBANDS = -2243.40902828
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.56559775 eV
energy without entropy = -383.58865394 energy(sigma->0) = -383.57328315
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.7202725E-01 (-0.2608874E-01)
number of electron 184.0000078 magnetization
augmentation part 6.1606780 magnetization
Broyden mixing:
rms(total) = 0.10499E+00 rms(broyden)= 0.10481E+00
rms(prec ) = 0.12195E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1995
2.3129 1.0731 1.0532 0.7792 0.7792
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.13851905
-Hartree energ DENC = -20667.13567962
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.00664270
PAW double counting = 18984.19008211 -18839.90850529
entropy T*S EENTRO = 0.03787811
eigenvalues EBANDS = -2227.06421316
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49357050 eV
energy without entropy = -383.53144862 energy(sigma->0) = -383.50619654
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.1869431E-01 (-0.3188560E-01)
number of electron 184.0000077 magnetization
augmentation part 6.1560073 magnetization
Broyden mixing:
rms(total) = 0.10097E+00 rms(broyden)= 0.10076E+00
rms(prec ) = 0.11864E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1775
2.2603 1.1027 1.1027 1.2999 0.9244 0.3752
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.13851905
-Hartree energ DENC = -20676.31894305
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.21965814
PAW double counting = 19014.41284426 -18870.10870257
entropy T*S EENTRO = 0.04157428
eigenvalues EBANDS = -2218.10153190
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47487619 eV
energy without entropy = -383.51645047 energy(sigma->0) = -383.48873428
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.1778433E-01 (-0.3122910E-01)
number of electron 184.0000077 magnetization
augmentation part 6.1596528 magnetization
Broyden mixing:
rms(total) = 0.93793E-01 rms(broyden)= 0.93527E-01
rms(prec ) = 0.10697E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1207
2.1293 1.7862 1.0603 1.0603 0.7373 0.7373 0.3341
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.13851905
-Hartree energ DENC = -20690.76784270
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.43651412
PAW double counting = 19000.83624873 -18856.47718609
entropy T*S EENTRO = 0.04074337
eigenvalues EBANDS = -2203.90579393
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45709186 eV
energy without entropy = -383.49783523 energy(sigma->0) = -383.47067298
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.2588383E-01 (-0.7401825E-02)
number of electron 184.0000078 magnetization
augmentation part 6.1554579 magnetization
Broyden mixing:
rms(total) = 0.58524E-01 rms(broyden)= 0.58320E-01
rms(prec ) = 0.71221E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0958
2.1132 2.1132 1.0846 1.0846 0.6950 0.6950 0.4903 0.4903
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.13851905
-Hartree energ DENC = -20700.12962242
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.60746091
PAW double counting = 18990.89985772 -18846.51999298
entropy T*S EENTRO = 0.04566962
eigenvalues EBANDS = -2194.71480552
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43120803 eV
energy without entropy = -383.47687765 energy(sigma->0) = -383.44643124
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.9565846E-02 (-0.3426788E-02)
number of electron 184.0000078 magnetization
augmentation part 6.1535497 magnetization
Broyden mixing:
rms(total) = 0.39665E-01 rms(broyden)= 0.39598E-01
rms(prec ) = 0.50401E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1945
2.5564 2.5564 1.0955 1.0955 0.8784 0.8784 0.8090 0.4404 0.4404
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.13851905
-Hartree energ DENC = -20711.76939771
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.79581546
PAW double counting = 18982.49424273 -18838.08816225
entropy T*S EENTRO = 0.04464230
eigenvalues EBANDS = -2183.27900737
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42164219 eV
energy without entropy = -383.46628448 energy(sigma->0) = -383.43652295
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.2941229E-02 (-0.2909144E-02)
number of electron 184.0000078 magnetization
augmentation part 6.1505919 magnetization
Broyden mixing:
rms(total) = 0.35044E-01 rms(broyden)= 0.34872E-01
rms(prec ) = 0.42027E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1681
2.6692 2.6692 1.1255 1.1255 1.0002 0.8099 0.8099 0.5334 0.5334 0.4045
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.13851905
-Hartree energ DENC = -20730.10445680
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.06283972
PAW double counting = 18960.09604219 -18815.65461533
entropy T*S EENTRO = 0.04631332
eigenvalues EBANDS = -2165.24504870
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41870096 eV
energy without entropy = -383.46501428 energy(sigma->0) = -383.43413873
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1508727E-02 (-0.6632730E-03)
number of electron 184.0000077 magnetization
augmentation part 6.1503143 magnetization
Broyden mixing:
rms(total) = 0.18033E-01 rms(broyden)= 0.17964E-01
rms(prec ) = 0.24434E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1804
3.1876 2.5718 1.0888 1.0888 0.8719 0.8719 0.9484 0.7588 0.7588 0.4188
0.4188
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.13851905
-Hartree energ DENC = -20735.66723624
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12872928
PAW double counting = 18953.87825679 -18809.43099320
entropy T*S EENTRO = 0.04747266
eigenvalues EBANDS = -2159.75666362
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42020968 eV
energy without entropy = -383.46768235 energy(sigma->0) = -383.43603390
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.6062918E-02 (-0.4231035E-03)
number of electron 184.0000077 magnetization
augmentation part 6.1494885 magnetization
Broyden mixing:
rms(total) = 0.14668E-01 rms(broyden)= 0.14653E-01
rms(prec ) = 0.19535E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1891
3.3933 2.5336 1.2266 1.2266 1.0247 0.8205 0.8205 0.8519 0.8519 0.6442
0.4705 0.4052
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.13851905
-Hartree energ DENC = -20743.52062374
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19837212
PAW double counting = 18935.94781171 -18791.49073295
entropy T*S EENTRO = 0.04997671
eigenvalues EBANDS = -2151.99130109
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42627260 eV
energy without entropy = -383.47624931 energy(sigma->0) = -383.44293150
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.6971775E-02 (-0.2810061E-03)
number of electron 184.0000078 magnetization
augmentation part 6.1488109 magnetization
Broyden mixing:
rms(total) = 0.10865E-01 rms(broyden)= 0.10841E-01
rms(prec ) = 0.14695E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2448
3.6356 2.5608 1.7389 1.2914 0.9842 0.9842 1.0107 1.0107 0.7564 0.7564
0.5809 0.4656 0.4069
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.13851905
-Hartree energ DENC = -20748.45123979
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.23298613
PAW double counting = 18930.87508660 -18786.41796292
entropy T*S EENTRO = 0.05101634
eigenvalues EBANDS = -2147.10335539
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43324438 eV
energy without entropy = -383.48426072 energy(sigma->0) = -383.45024983
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.1086554E-01 (-0.6112715E-03)
number of electron 184.0000078 magnetization
augmentation part 6.1484893 magnetization
Broyden mixing:
rms(total) = 0.22728E-01 rms(broyden)= 0.22675E-01
rms(prec ) = 0.24954E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1717
3.7003 2.4892 1.3413 1.3413 1.0516 0.9666 0.9666 0.8178 0.8178 0.7241
0.7241 0.5884 0.4686 0.4056
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.13851905
-Hartree energ DENC = -20753.97307814
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25617843
PAW double counting = 18926.72845611 -18782.27063654
entropy T*S EENTRO = 0.04911056
eigenvalues EBANDS = -2141.61436498
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44410991 eV
energy without entropy = -383.49322047 energy(sigma->0) = -383.46048010
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1607302E-02 (-0.1307778E-03)
number of electron 184.0000077 magnetization
augmentation part 6.1491045 magnetization
Broyden mixing:
rms(total) = 0.94157E-02 rms(broyden)= 0.93801E-02
rms(prec ) = 0.11330E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1734
3.9685 2.5016 1.6617 1.3809 0.8928 0.8928 1.0399 1.0399 0.7590 0.7590
0.7650 0.7650 0.4475 0.4127 0.3149
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.13851905
-Hartree energ DENC = -20753.89505302
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26013031
PAW double counting = 18926.97926712 -18782.52033989
entropy T*S EENTRO = 0.05021950
eigenvalues EBANDS = -2141.69695129
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44250261 eV
energy without entropy = -383.49272211 energy(sigma->0) = -383.45924244
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.5156808E-02 (-0.5399040E-04)
number of electron 184.0000078 magnetization
augmentation part 6.1487756 magnetization
Broyden mixing:
rms(total) = 0.96769E-02 rms(broyden)= 0.96721E-02
rms(prec ) = 0.11059E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3092
5.3576 2.6638 2.3577 1.0974 1.0974 1.1776 1.0443 1.0443 0.8577 0.8577
0.7306 0.7306 0.6717 0.4346 0.4346 0.3898
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.13851905
-Hartree energ DENC = -20756.58597617
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27198783
PAW double counting = 18926.72068565 -18782.26145366
entropy T*S EENTRO = 0.05000938
eigenvalues EBANDS = -2139.02313709
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44765942 eV
energy without entropy = -383.49766880 energy(sigma->0) = -383.46432921
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7068995E-02 (-0.7987337E-04)
number of electron 184.0000078 magnetization
augmentation part 6.1484376 magnetization
Broyden mixing:
rms(total) = 0.93922E-02 rms(broyden)= 0.93841E-02
rms(prec ) = 0.10503E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3282
5.7160 2.6425 2.2711 1.3717 1.3717 1.0984 1.0984 1.0725 0.9245 0.9245
0.7330 0.7330 0.6730 0.6730 0.4400 0.4400 0.3964
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.13851905
-Hartree energ DENC = -20760.08279060
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28451023
PAW double counting = 18926.23281756 -18781.77228096
entropy T*S EENTRO = 0.04969582
eigenvalues EBANDS = -2135.54690511
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45472841 eV
energy without entropy = -383.50442424 energy(sigma->0) = -383.47129369
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.4879173E-02 (-0.1290930E-03)
number of electron 184.0000078 magnetization
augmentation part 6.1484203 magnetization
Broyden mixing:
rms(total) = 0.49556E-02 rms(broyden)= 0.49225E-02
rms(prec ) = 0.56053E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3353
6.1051 2.8409 2.4270 1.3211 1.3211 1.3215 1.0126 1.0126 0.9878 0.9878
0.7459 0.7459 0.6695 0.6695 0.5865 0.4418 0.4418 0.3966
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.13851905
-Hartree energ DENC = -20760.97711636
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28247892
PAW double counting = 18929.15811208 -18784.69703310
entropy T*S EENTRO = 0.05036996
eigenvalues EBANDS = -2134.65664374
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45960759 eV
energy without entropy = -383.50997755 energy(sigma->0) = -383.47639757
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.2371960E-02 (-0.2722111E-04)
number of electron 184.0000077 magnetization
augmentation part 6.1484401 magnetization
Broyden mixing:
rms(total) = 0.33958E-02 rms(broyden)= 0.33902E-02
rms(prec ) = 0.37641E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3518
6.5368 2.9586 2.4455 1.4155 1.4155 1.1440 1.1440 1.0560 0.9990 0.9990
0.7279 0.7279 0.7607 0.7607 0.6542 0.6542 0.4434 0.4434 0.3976
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.13851905
-Hartree energ DENC = -20761.43851192
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27853729
PAW double counting = 18930.85033735 -18786.38909140
entropy T*S EENTRO = 0.05005151
eigenvalues EBANDS = -2134.19352702
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46197955 eV
energy without entropy = -383.51203106 energy(sigma->0) = -383.47866338
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1883645E-02 (-0.1007234E-04)
number of electron 184.0000077 magnetization
augmentation part 6.1484567 magnetization
Broyden mixing:
rms(total) = 0.37277E-02 rms(broyden)= 0.37251E-02
rms(prec ) = 0.41360E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4159
7.1357 3.3472 2.3214 1.7480 1.7480 1.1458 1.1458 0.9992 0.9992 1.0998
1.0122 0.7481 0.7481 0.7292 0.7292 0.7010 0.6770 0.4428 0.4428 0.3972
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.13851905
-Hartree energ DENC = -20761.75138131
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27608940
PAW double counting = 18931.70950444 -18787.24780716
entropy T*S EENTRO = 0.04993021
eigenvalues EBANDS = -2133.88042342
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46386319 eV
energy without entropy = -383.51379340 energy(sigma->0) = -383.48050660
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.2222989E-02 (-0.1076730E-04)
number of electron 184.0000077 magnetization
augmentation part 6.1484565 magnetization
Broyden mixing:
rms(total) = 0.14964E-02 rms(broyden)= 0.14888E-02
rms(prec ) = 0.17308E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4416
7.5278 3.5923 2.2482 2.2482 1.4984 1.4984 1.0289 1.0289 1.0799 1.0799
0.8507 0.8507 0.7379 0.7379 0.8831 0.7225 0.7225 0.6545 0.4429 0.4429
0.3973
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.13851905
-Hartree energ DENC = -20762.06788955
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27191604
PAW double counting = 18932.08834543 -18787.62620565
entropy T*S EENTRO = 0.05013318
eigenvalues EBANDS = -2133.56261028
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46608618 eV
energy without entropy = -383.51621936 energy(sigma->0) = -383.48279724
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.8399023E-03 (-0.6283080E-05)
number of electron 184.0000078 magnetization
augmentation part 6.1484813 magnetization
Broyden mixing:
rms(total) = 0.12518E-02 rms(broyden)= 0.12470E-02
rms(prec ) = 0.14257E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4313
7.5371 3.8389 2.2297 2.2297 1.6281 1.6281 1.0393 1.0393 0.9437 0.9437
1.0569 1.0569 0.7347 0.7347 0.7177 0.7177 0.7687 0.7687 0.5912 0.4430
0.4430 0.3973
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.13851905
-Hartree energ DENC = -20762.17032986
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27044813
PAW double counting = 18931.86330387 -18787.40102754
entropy T*S EENTRO = 0.05026081
eigenvalues EBANDS = -2133.45980615
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46692608 eV
energy without entropy = -383.51718689 energy(sigma->0) = -383.48367969
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.5337612E-03 (-0.1538722E-05)
number of electron 184.0000077 magnetization
augmentation part 6.1484522 magnetization
Broyden mixing:
rms(total) = 0.65227E-03 rms(broyden)= 0.65149E-03
rms(prec ) = 0.78307E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4999
7.8984 4.5428 2.5154 2.5154 1.6349 1.2578 1.2578 1.0314 1.0314 1.2132
1.2132 0.9099 0.9099 0.7350 0.7350 0.9105 0.7256 0.7256 0.8090 0.6428
0.4429 0.4429 0.3973
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.13851905
-Hartree energ DENC = -20762.17901681
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26901384
PAW double counting = 18931.87691451 -18787.41487277
entropy T*S EENTRO = 0.05022783
eigenvalues EBANDS = -2133.44995109
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46745985 eV
energy without entropy = -383.51768767 energy(sigma->0) = -383.48420245
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 273
total energy-change (2. order) :-0.5375947E-03 (-0.2779680E-05)
number of electron 184.0000077 magnetization
augmentation part 6.1484383 magnetization
Broyden mixing:
rms(total) = 0.72077E-03 rms(broyden)= 0.71936E-03
rms(prec ) = 0.79138E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5348
8.0047 4.9266 2.5938 2.5938 1.9090 1.9090 1.0490 1.0490 1.0321 1.0321
1.1393 1.1393 1.1419 0.7363 0.7363 0.8428 0.8428 0.7375 0.7375 0.7562
0.6421 0.4429 0.4429 0.3973
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.13851905
-Hartree energ DENC = -20762.25023776
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26826357
PAW double counting = 18931.69737071 -18787.23537868
entropy T*S EENTRO = 0.05025550
eigenvalues EBANDS = -2133.37849543
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46799744 eV
energy without entropy = -383.51825294 energy(sigma->0) = -383.48474927
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1867104E-03 (-0.5495179E-06)
number of electron 184.0000077 magnetization
augmentation part 6.1484230 magnetization
Broyden mixing:
rms(total) = 0.47470E-03 rms(broyden)= 0.47441E-03
rms(prec ) = 0.52513E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5658
8.3720 5.2884 2.8764 2.6580 2.0065 2.0065 1.0534 1.0534 1.1348 1.1348
1.1925 1.1925 1.0324 0.7361 0.7361 0.8859 0.8859 0.7351 0.7351 0.7565
0.7565 0.6336 0.4429 0.4429 0.3973
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.13851905
-Hartree energ DENC = -20762.28136714
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26824534
PAW double counting = 18931.53689597 -18787.07502528
entropy T*S EENTRO = 0.05023114
eigenvalues EBANDS = -2133.34738883
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46818415 eV
energy without entropy = -383.51841529 energy(sigma->0) = -383.48492786
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.8231631E-04 (-0.4579377E-06)
number of electron 184.0000077 magnetization
augmentation part 6.1484370 magnetization
Broyden mixing:
rms(total) = 0.32887E-03 rms(broyden)= 0.32837E-03
rms(prec ) = 0.36455E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5465
8.4086 5.4493 2.9070 2.5609 2.0026 2.0026 1.0514 1.0514 1.1194 1.1194
1.1637 1.0543 1.0543 0.9782 0.9782 0.7359 0.7359 0.8352 0.8352 0.7335
0.7335 0.7708 0.6434 0.4429 0.4429 0.3973
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.13851905
-Hartree energ DENC = -20762.30165836
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26816862
PAW double counting = 18931.45141066 -18786.98947657
entropy T*S EENTRO = 0.05020815
eigenvalues EBANDS = -2133.32714362
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46826647 eV
energy without entropy = -383.51847462 energy(sigma->0) = -383.48500252
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.2169570E-04 (-0.1185617E-06)
number of electron 184.0000077 magnetization
augmentation part 6.1484327 magnetization
Broyden mixing:
rms(total) = 0.17918E-03 rms(broyden)= 0.17863E-03
rms(prec ) = 0.20589E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5881
8.5658 5.7602 3.0780 2.6433 2.0955 2.0955 1.3816 1.3816 1.0571 1.0571
1.1885 1.1885 1.0758 1.0758 0.7354 0.7354 0.9091 0.9091 0.8868 0.8868
0.7358 0.7358 0.7760 0.6404 0.3973 0.4429 0.4429
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.13851905
-Hartree energ DENC = -20762.30358238
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26821776
PAW double counting = 18931.55021866 -18787.08829332
entropy T*S EENTRO = 0.05020400
eigenvalues EBANDS = -2133.32527752
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46828816 eV
energy without entropy = -383.51849216 energy(sigma->0) = -383.48502283
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.5373864E-04 (-0.2152718E-06)
number of electron 184.0000077 magnetization
augmentation part 6.1484210 magnetization
Broyden mixing:
rms(total) = 0.17282E-03 rms(broyden)= 0.17252E-03
rms(prec ) = 0.18622E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5728
8.6277 5.8819 3.1793 2.6515 2.0707 2.0707 1.4050 1.4050 1.0532 1.0532
1.1516 1.1516 1.0792 1.0792 0.7356 0.7356 0.9729 0.9729 0.9034 0.9034
0.7349 0.7349 0.7815 0.7815 0.6402 0.3973 0.4429 0.4429
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.13851905
-Hartree energ DENC = -20762.31385231
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26824515
PAW double counting = 18931.52350715 -18787.06160077
entropy T*S EENTRO = 0.05020519
eigenvalues EBANDS = -2133.31507094
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46834190 eV
energy without entropy = -383.51854709 energy(sigma->0) = -383.48507696
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1425126E-04 (-0.6020371E-07)
number of electron 184.0000077 magnetization
augmentation part 6.1484172 magnetization
Broyden mixing:
rms(total) = 0.13268E-03 rms(broyden)= 0.13263E-03
rms(prec ) = 0.14321E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6056
8.7024 6.1706 3.4974 2.7074 2.4482 1.9319 1.9319 1.1852 1.1852 1.0546
1.0546 1.1176 1.1176 1.1709 1.1156 0.9267 0.9267 0.7355 0.7355 0.9630
0.8605 0.8605 0.7375 0.7375 0.7654 0.6405 0.3973 0.4429 0.4429
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.13851905
-Hartree energ DENC = -20762.31726988
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26825246
PAW double counting = 18931.51383145 -18787.05190154
entropy T*S EENTRO = 0.05021015
eigenvalues EBANDS = -2133.31170345
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46835615 eV
energy without entropy = -383.51856630 energy(sigma->0) = -383.48509287
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.1630540E-04 (-0.9706373E-07)
number of electron 184.0000077 magnetization
augmentation part 6.1484282 magnetization
Broyden mixing:
rms(total) = 0.10176E-03 rms(broyden)= 0.10162E-03
rms(prec ) = 0.10833E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6068
8.7505 6.4398 3.6582 2.8356 2.5579 1.9329 1.9329 1.1577 1.1577 1.0484
1.0484 1.2025 1.2025 1.1623 1.1623 0.9601 0.9601 0.7357 0.7357 0.8288
0.8288 0.8977 0.7371 0.7371 0.8044 0.8044 0.6402 0.3973 0.4429 0.4429
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.13851905
-Hartree energ DENC = -20762.32017601
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26823905
PAW double counting = 18931.52414743 -18787.06218442
entropy T*S EENTRO = 0.05021249
eigenvalues EBANDS = -2133.30883563
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46837246 eV
energy without entropy = -383.51858494 energy(sigma->0) = -383.48510995
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.4441143E-05 (-0.2955618E-07)
number of electron 184.0000077 magnetization
augmentation part 6.1484282 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.13851905
-Hartree energ DENC = -20762.32171855
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26825570
PAW double counting = 18931.55027572 -18787.08832592
entropy T*S EENTRO = 0.05021207
eigenvalues EBANDS = -2133.30730058
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46837690 eV
energy without entropy = -383.51858897 energy(sigma->0) = -383.48511426
--------------------------------------------------------------------------------------------------------
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 -57.5836 2 -57.4207 3 -57.9648 4 -57.6554 5 -57.5667
6 -58.0285 7 -93.0648 8 -93.5206 9 -93.0486 10 -92.7835
11 -92.7663 12 -93.1880 13 -93.5826 14 -93.1331 15 -92.8182
16 -92.7832 17 -79.3665 18 -79.7096 19 -80.4304 20 -80.2449
21 -79.5274 22 -79.8174 23 -80.5085 24 -80.3012 25 -71.9732
26 -72.2131 27 -72.2430 28 -71.9315 29 -72.1463 30 -72.3233
31 -41.6994 32 -41.6057 33 -43.4094 34 -41.2180 35 -41.1738
36 -41.2774 37 -41.7608 38 -41.7974 39 -41.7312 40 -44.7537
41 -44.6897 42 -39.7515 43 -39.7319 44 -39.7078 45 -39.7645
46 -39.7145 47 -39.7967 48 -42.9110 49 -42.9275 50 -42.9069
51 -42.9740 52 -41.7757 53 -41.6887 54 -43.5569 55 -41.3997
56 -41.3505 57 -41.4999 58 -41.8228 59 -41.8515 60 -41.8012
61 -44.8296 62 -44.7434 63 -39.9136 64 -39.8413 65 -39.8389
66 -39.8249 67 -39.7306 68 -39.7887 69 -42.9058 70 -42.9101
71 -43.0291 72 -43.0463
E-fermi : -5.1762 XC(G=0): -1.0308 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0702 2.00000
2 -25.0066 2.00000
3 -24.5208 2.00000
4 -24.4503 2.00000
5 -24.1698 2.00000
6 -24.0604 2.00000
7 -23.6605 2.00000
8 -23.5281 2.00000
9 -20.5178 2.00000
10 -20.5097 2.00000
11 -20.3251 2.00000
12 -20.3216 2.00000
13 -19.5429 2.00000
14 -19.5383 2.00000
15 -17.3057 2.00000
16 -17.2262 2.00000
17 -16.8222 2.00000
18 -16.6981 2.00000
19 -16.4202 2.00000
20 -16.2740 2.00000
21 -13.7212 2.00000
22 -13.5930 2.00000
23 -13.3767 2.00000
24 -13.2290 2.00000
25 -12.8082 2.00000
26 -12.7557 2.00000
27 -12.5709 2.00000
28 -12.5123 2.00000
29 -12.2683 2.00000
30 -12.1365 2.00000
31 -11.7081 2.00000
32 -11.6242 2.00000
33 -11.4379 2.00000
34 -11.3484 2.00000
35 -11.3059 2.00000
36 -11.2990 2.00000
37 -10.5637 2.00000
38 -10.5157 2.00000
39 -10.2514 2.00000
40 -10.1737 2.00000
41 -10.0211 2.00000
42 -9.9212 2.00000
43 -9.8599 2.00000
44 -9.7820 2.00000
45 -9.6600 2.00000
46 -9.6416 2.00000
47 -9.5515 2.00000
48 -9.5198 2.00000
49 -9.4480 2.00000
50 -9.3901 2.00000
51 -9.2872 2.00000
52 -9.2004 2.00000
53 -9.1612 2.00000
54 -9.0994 2.00000
55 -9.0765 2.00000
56 -8.9386 2.00000
57 -8.8134 2.00000
58 -8.7129 2.00000
59 -8.6395 2.00000
60 -8.6353 2.00000
61 -8.4763 2.00000
62 -8.4435 2.00000
63 -8.2232 2.00000
64 -8.1793 2.00000
65 -8.1087 2.00000
66 -8.0703 2.00000
67 -7.9250 2.00000
68 -7.9228 2.00000
69 -7.8654 2.00000
70 -7.7886 2.00000
71 -7.5300 2.00000
72 -7.4649 2.00000
73 -7.4373 2.00000
74 -7.3499 2.00000
75 -7.1975 2.00000
76 -7.1119 2.00000
77 -7.0635 2.00000
78 -7.0367 2.00000
79 -6.8824 2.00000
80 -6.8515 2.00000
81 -6.7777 2.00000
82 -6.7290 2.00000
83 -6.7138 2.00000
84 -6.5630 2.00000
85 -6.1011 2.00000
86 -6.0510 2.00000
87 -5.9492 2.00000
88 -5.8899 2.00001
89 -5.3855 2.05860
90 -5.3850 2.05822
91 -5.3365 1.98091
92 -5.3113 1.90226
93 -0.8338 -0.00000
94 -0.7628 -0.00000
95 -0.3717 -0.00000
96 -0.3111 -0.00000
97 -0.1958 -0.00000
98 -0.1078 -0.00000
99 -0.0471 -0.00000
100 -0.0145 -0.00000
101 0.1502 0.00000
102 0.2529 0.00000
103 0.2873 0.00000
104 0.3426 0.00000
105 0.3857 0.00000
106 0.4088 0.00000
107 0.5247 0.00000
108 0.5364 0.00000
109 0.5613 0.00000
110 0.6135 0.00000
111 0.6531 0.00000
112 0.6692 0.00000
113 0.6783 0.00000
114 0.7051 0.00000
115 0.7521 0.00000
116 0.7797 0.00000
117 0.8072 0.00000
118 0.8214 0.00000
119 0.8401 0.00000
120 0.8566 0.00000
121 0.9122 0.00000
122 0.9230 0.00000
123 0.9363 0.00000
124 1.0518 0.00000
125 1.0650 0.00000
126 1.0835 0.00000
127 1.0971 0.00000
128 1.1180 0.00000
129 1.1625 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 8.435
-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 8.435 -0.009 0.003 -18.641
total augmentation occupancy for first ion, spin component: 1
7.249 -3.071 0.102 0.203 -0.037 0.015 0.032 -0.006
-3.071 1.329 -0.077 -0.160 0.036 -0.008 -0.018 0.004
0.102 -0.077 1.590 -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 4999.23758 3983.75558 5422.13255 645.64304 -455.92887 1352.16765
Hartree 6975.64779 6118.10108 7668.57055 545.96084 -383.83862 1301.76740
E(xc) -723.86125 -724.16228 -723.95540 0.27527 -0.29945 -0.05827
Local -13966.31452-12090.92266-15058.13882 -1183.80926 818.06725 -2655.77558
n-local -65.30583 -62.97566 -64.71101 -0.05689 -0.24635 -1.31677
augment 10.94733 10.20264 10.07746 -0.35753 1.46326 -0.05362
Kinetic 2746.31889 2742.27526 2722.28643 -7.35034 20.82998 3.61066
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.5672710 -10.9632911 -10.9754843 0.3051283 0.0471914 0.3414656
in kB -1.8811825 -1.9516818 -1.9538525 0.0543189 0.0084010 0.0607876
external PRESSURE = -1.9289056 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 -.309E+02 -.107E+03 -.967E+02 0.296E+02 0.103E+03 -.115E+01 0.136E+01 0.329E+01 0.712E-04 -.227E-04 0.852E-04
0.567E+02 0.183E+03 0.278E+02 -.564E+02 -.180E+03 -.275E+02 -.314E+00 -.303E+01 -.265E+00 0.163E-03 -.163E-04 0.254E-04
0.153E+03 0.112E+03 0.248E+02 -.152E+03 -.109E+03 -.246E+02 -.165E+01 -.259E+01 -.249E+00 0.256E-04 0.160E-04 0.444E-05
-.129E+03 -.301E+02 -.105E+03 0.127E+03 0.303E+02 0.102E+03 0.268E+01 -.180E+00 0.257E+01 -.944E-04 0.972E-04 -.281E-04
0.713E+02 -.606E+02 -.946E+02 -.684E+02 0.600E+02 0.934E+02 -.280E+01 0.663E+00 0.129E+01 -.413E-03 0.105E-03 -.183E-03
0.530E+02 -.150E+03 -.633E+02 -.508E+02 0.149E+03 0.620E+02 -.221E+01 0.166E+01 0.125E+01 -.120E-03 -.652E-04 0.604E-04
0.833E+02 0.548E+02 -.125E+01 -.855E+02 -.566E+02 -.347E+00 0.217E+01 0.181E+01 0.159E+01 0.132E-03 -.503E-04 0.551E-04
0.116E+03 0.230E+02 -.217E+02 -.116E+03 -.259E+02 0.234E+02 0.156E+00 0.287E+01 -.164E+01 -.327E-04 -.935E-05 0.685E-04
-.237E+02 -.159E+03 0.265E+02 0.253E+02 0.162E+03 -.277E+02 -.165E+01 -.245E+01 0.120E+01 0.778E-03 -.356E-03 0.192E-03
-.467E+02 0.963E+02 0.765E+02 0.483E+02 -.972E+02 -.774E+02 -.159E+01 0.895E+00 0.926E+00 -.394E-03 0.606E-03 0.193E-03
0.168E+02 0.163E+03 -.761E+02 -.170E+02 -.165E+03 0.775E+02 0.201E+00 0.216E+01 -.138E+01 0.368E-03 0.422E-03 -.645E-03
-.354E+02 -.505E+02 -.467E+02 0.336E+02 0.533E+02 0.473E+02 0.175E+01 -.278E+01 -.505E+00 -.321E-03 0.394E-03 -.335E-03
-.416E+02 -.891E+02 -.563E+02 0.396E+02 0.887E+02 0.589E+02 0.205E+01 0.399E+00 -.262E+01 -.434E-04 0.212E-04 -.658E-04
-.209E+03 0.102E+03 0.503E+02 0.211E+03 -.104E+03 -.518E+02 -.195E+01 0.224E+01 0.148E+01 0.169E-03 -.574E-04 -.252E-03
0.531E+02 0.101E+03 0.885E+02 -.550E+02 -.102E+03 -.901E+02 0.182E+01 0.378E+00 0.159E+01 -.492E-03 0.359E-03 -.198E-04
0.746E+02 0.111E+03 -.101E+03 -.760E+02 -.112E+03 0.103E+03 0.141E+01 0.186E+00 -.194E+01 -.385E-03 0.389E-04 -.200E-03
-.866E+02 -.651E+02 0.261E+03 0.123E+03 0.624E+02 -.271E+03 -.360E+02 0.267E+01 0.104E+02 0.181E-03 -.663E-04 0.615E-04
0.750E+02 -.558E+02 -.103E+03 -.819E+02 0.529E+02 0.121E+03 0.690E+01 0.288E+01 -.177E+02 0.614E-03 -.940E-04 0.581E-04
0.639E+02 -.111E+03 0.243E+03 -.301E+02 0.102E+03 -.241E+03 -.338E+02 0.875E+01 -.168E+01 0.530E-04 -.623E-04 -.854E-04
0.233E+03 -.228E+03 -.518E+02 -.217E+03 0.261E+03 0.432E+02 -.158E+02 -.332E+02 0.858E+01 0.245E-04 -.191E-04 0.127E-03
-.341E+02 0.215E+02 0.293E+03 0.189E+02 -.503E+02 -.312E+03 0.152E+02 0.288E+02 0.186E+02 -.394E-03 0.437E-04 -.280E-03
-.207E+03 0.458E+02 -.839E+02 0.212E+03 -.441E+02 0.986E+02 -.532E+01 -.171E+01 -.148E+02 -.134E-03 0.397E-03 -.395E-03
-.856E+02 -.119E+03 0.250E+03 0.749E+02 0.865E+02 -.256E+03 0.107E+02 0.327E+02 0.558E+01 -.124E-03 -.130E-03 -.196E-03
-.309E+03 -.172E+03 -.280E+02 0.335E+03 0.158E+03 0.461E+01 -.263E+02 0.139E+02 0.234E+02 -.324E-04 -.836E-04 -.154E-04
-.557E+01 0.497E+02 -.629E+01 0.541E+01 -.513E+02 0.672E+01 0.146E+00 0.160E+01 -.429E+00 0.469E-03 0.255E-03 -.959E-04
0.971E+02 0.412E+02 -.203E+03 -.959E+02 -.564E+02 0.206E+03 -.113E+01 0.152E+02 -.310E+01 0.204E-03 0.205E-03 -.342E-03
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0.716E+02 0.143E+02 0.469E+02 -.755E+02 -.138E+02 -.505E+02 0.388E+01 -.549E+00 0.367E+01 0.315E-04 0.139E-05 0.154E-04
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0.281E+01 0.677E+02 0.277E+02 0.441E+00 -.716E+02 -.295E+02 -.326E+01 0.393E+01 0.175E+01 -.135E-05 0.230E-04 0.366E-05
0.641E+02 -.602E+02 0.933E+02 -.687E+02 0.642E+02 -.989E+02 0.458E+01 -.401E+01 0.566E+01 -.934E-05 0.850E-05 -.427E-04
0.113E+03 0.267E+00 -.450E+02 -.120E+03 -.214E+01 0.483E+02 0.736E+01 0.186E+01 -.336E+01 0.466E-04 0.887E-05 0.780E-05
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0.828E+01 -.627E+02 -.271E+02 -.834E+01 0.652E+02 0.290E+02 0.599E-01 -.245E+01 -.190E+01 0.970E-04 -.723E-04 -.164E-04
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-.632E+01 0.228E+02 0.569E+02 0.644E+01 -.236E+02 -.599E+02 -.131E+00 0.726E+00 0.300E+01 -.388E-04 0.101E-03 0.128E-03
0.262E+02 0.599E+02 -.164E+01 -.281E+02 -.620E+02 0.391E+00 0.194E+01 0.205E+01 0.125E+01 0.621E-04 0.567E-04 -.474E-04
-.164E+02 0.440E+02 -.318E+02 0.189E+02 -.455E+02 0.330E+02 -.247E+01 0.146E+01 -.124E+01 -.619E-05 0.848E-04 -.107E-03
0.862E+02 -.192E+02 -.263E+02 -.929E+02 0.214E+02 0.251E+02 0.675E+01 -.224E+01 0.112E+01 -.459E-04 0.494E-04 -.456E-04
-.184E+02 -.432E+02 -.788E+02 0.218E+02 0.474E+02 0.835E+02 -.338E+01 -.420E+01 -.473E+01 0.651E-04 0.811E-04 -.119E-05
-.404E+02 -.385E+02 0.697E+02 0.452E+02 0.407E+02 -.746E+02 -.485E+01 -.216E+01 0.487E+01 -.299E-03 -.103E-03 0.215E-03
0.185E+01 -.544E+02 -.592E+02 -.748E+00 0.576E+02 0.655E+02 -.118E+01 -.321E+01 -.635E+01 -.134E-03 -.164E-03 -.317E-03
-.208E+02 -.105E+02 -.859E+02 0.202E+02 0.106E+02 0.911E+02 0.554E+00 -.101E+00 -.523E+01 -.296E-04 0.291E-04 0.335E-04
-.940E+02 0.160E+02 -.782E+01 0.990E+02 -.179E+02 0.698E+01 -.490E+01 0.182E+01 0.845E+00 0.935E-05 0.165E-04 -.173E-04
-.368E+02 -.629E+02 0.747E+02 0.398E+02 0.697E+02 -.776E+02 -.299E+01 -.687E+01 0.288E+01 -.805E-04 -.878E-04 0.312E-05
0.136E+02 -.449E+01 -.821E+02 -.136E+02 0.350E+01 0.874E+02 0.503E-01 0.101E+01 -.529E+01 -.819E-04 0.435E-04 0.940E-05
0.386E+02 0.247E+02 0.370E+01 -.418E+02 -.284E+02 -.603E+01 0.323E+01 0.370E+01 0.236E+01 -.173E-03 0.259E-04 -.102E-03
0.393E+02 -.665E+02 -.108E+02 -.414E+02 0.713E+02 0.100E+02 0.214E+01 -.481E+01 0.792E+00 -.980E-04 -.885E-06 -.382E-04
0.109E+02 -.821E+02 0.139E+02 -.110E+02 0.870E+02 -.161E+02 0.169E+00 -.493E+01 0.213E+01 -.213E-04 -.679E-04 0.273E-04
0.399E+01 -.356E+02 -.736E+02 -.376E+01 0.361E+02 0.789E+02 -.229E+00 -.557E+00 -.532E+01 -.264E-04 -.191E-04 0.572E-06
0.618E+02 -.152E+02 -.431E+00 -.665E+02 0.129E+02 -.673E+00 0.474E+01 0.232E+01 0.110E+01 -.659E-05 -.121E-04 0.127E-04
-.357E+02 -.890E+02 0.868E+02 0.378E+02 0.953E+02 -.919E+02 -.204E+01 -.627E+01 0.505E+01 -.306E-04 -.684E-04 0.102E-05
-.375E+02 -.903E+02 -.711E+02 0.378E+02 0.964E+02 0.768E+02 -.342E+00 -.605E+01 -.568E+01 -.128E-04 -.715E-04 -.321E-04
-.470E+02 0.151E+02 0.513E+02 0.477E+02 -.153E+02 -.543E+02 -.725E+00 0.157E+00 0.298E+01 0.317E-04 0.536E-04 -.502E-04
-.716E+02 0.257E+02 -.192E+02 0.741E+02 -.265E+02 0.209E+02 -.243E+01 0.842E+00 -.171E+01 0.756E-04 0.681E-05 -.211E-04
0.369E+02 0.444E+02 0.256E-02 -.396E+02 -.457E+02 0.981E+00 0.263E+01 0.134E+01 -.984E+00 -.133E-03 0.246E-04 -.110E-04
0.650E+01 0.177E+01 0.527E+02 -.703E+01 0.210E-01 -.552E+02 0.539E+00 -.179E+01 0.249E+01 -.953E-04 0.946E-04 -.370E-04
0.363E+02 -.228E+01 -.284E+02 -.386E+02 0.429E+01 0.286E+02 0.232E+01 -.201E+01 -.193E+00 -.137E-03 0.801E-04 -.355E-04
0.181E+02 0.575E+02 -.252E+02 -.192E+02 -.603E+02 0.256E+02 0.110E+01 0.286E+01 -.390E+00 -.776E-04 -.412E-04 -.122E-04
-.287E+02 -.579E+02 -.553E+02 0.301E+02 0.647E+02 0.569E+02 -.133E+01 -.687E+01 -.167E+01 0.415E-04 0.247E-03 0.648E-04
-.761E+02 0.574E+02 -.449E+02 0.818E+02 -.615E+02 0.464E+02 -.567E+01 0.414E+01 -.147E+01 0.193E-03 -.104E-03 0.448E-04
-.705E+02 0.118E+02 0.649E+02 0.756E+02 -.103E+02 -.696E+02 -.515E+01 -.153E+01 0.478E+01 0.180E-03 0.666E-04 -.154E-03
-.353E+02 0.833E+02 -.330E+02 0.372E+02 -.887E+02 0.373E+02 -.195E+01 0.539E+01 -.431E+01 0.649E-04 -.173E-03 0.140E-03
-----------------------------------------------------------------------------------------------
0.392E+02 -.586E+02 -.317E+02 0.995E-13 -.128E-12 0.213E-12 -.392E+02 0.586E+02 0.317E+02 -.975E-03 0.267E-02 -.290E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.30806 10.55527 4.77329 0.003933 -0.000544 -0.000383
7.86712 7.95202 4.04080 -0.003215 -0.004153 0.002236
3.96115 9.13092 3.29257 -0.001733 -0.000633 -0.000212
19.49847 12.76145 7.41664 0.019335 0.008936 -0.002219
16.60664 11.60900 7.44015 0.033424 -0.011123 0.045479
17.99953 15.50353 7.41456 0.000149 0.004427 -0.002899
7.92580 9.81552 4.14633 -0.000381 -0.004309 -0.006016
4.90743 10.72519 3.55848 0.000595 -0.002905 0.000608
10.66963 10.79998 5.28731 -0.009182 -0.000494 -0.001333
13.34089 9.50812 5.29598 -0.002683 0.004665 -0.010878
11.10066 8.45730 7.15377 -0.004093 -0.004744 0.002463
18.31549 11.48512 6.69921 0.024695 0.001008 0.013223
19.42706 14.49414 6.74390 -0.000726 0.006229 -0.006176
19.22242 8.43201 6.64430 0.009473 -0.004473 0.005211
17.27558 6.40399 5.58772 0.000552 0.011758 0.002338
17.12202 7.32227 8.51312 0.009935 -0.001218 0.019667
8.30362 10.47716 2.67905 -0.004881 -0.012659 -0.009977
9.12518 10.22117 5.21034 -0.004711 0.003757 -0.002022
5.64238 11.24154 2.14416 -0.001668 0.002119 -0.002049
3.84709 11.94734 3.96265 0.000722 -0.001805 0.005676
18.24203 11.65057 5.05365 -0.018754 0.004754 0.015968
18.90503 9.98980 7.06252 0.009905 0.011431 0.000539
19.29883 14.27890 5.08685 0.010720 -0.003909 -0.002820
20.85503 15.32170 6.97885 0.002243 0.006317 -0.001718
11.71120 9.54147 5.91200 -0.012742 -0.006107 0.004259
10.22686 9.21344 8.43437 -0.004375 -0.000048 0.004288
13.99437 11.10430 5.38360 -0.060242 0.008759 -0.044631
17.86208 7.38873 6.91593 -0.000526 -0.001682 -0.011562
18.17858 7.69729 9.81769 -0.011650 -0.002821 -0.008338
18.32663 5.15027 5.02836 0.002496 -0.004254 -0.002453
5.95990 9.98295 5.65048 -0.001117 0.001478 -0.002619
6.54343 11.57183 5.13601 0.002231 0.001994 -0.003533
7.53793 10.87978 2.21789 -0.000916 -0.000089 -0.003511
7.71245 7.49223 5.02830 -0.003359 -0.005959 0.003716
8.81861 7.57129 3.63942 0.000217 -0.002790 0.001013
7.06397 7.60981 3.37045 -0.001938 0.001901 -0.000274
3.16569 9.25459 2.54159 0.000602 0.002790 0.000963
3.49500 8.77576 4.22526 -0.000935 0.003716 -0.000736
4.63326 8.33478 2.93814 -0.002563 -0.002372 0.000626
5.08749 11.70364 1.49616 -0.003396 0.002610 -0.000552
2.99546 11.70052 4.35354 -0.001021 -0.006976 0.002976
11.16153 11.19899 3.93930 0.001513 0.003848 -0.000823
10.63597 11.97640 6.20292 -0.000966 0.007180 0.006885
14.06591 8.46362 6.08705 -0.002094 0.006854 -0.007068
13.40849 9.16251 3.84626 -0.010491 -0.027703 -0.028021
10.15645 7.47418 6.54932 0.001313 -0.000420 -0.001088
12.28498 7.77227 7.74261 0.001560 -0.000262 -0.003342
9.27837 9.54308 8.27044 -0.004395 -0.002352 -0.003278
10.70693 9.82120 9.09450 -0.003367 0.001324 0.000197
14.68937 11.40241 4.70230 0.003732 -0.016718 -0.035355
14.17015 11.54794 6.28177 -0.074113 0.009474 -0.016743
19.37396 12.79194 8.51275 0.003242 -0.000663 -0.000060
20.52012 12.38594 7.22996 0.016547 0.009293 -0.000628
18.61362 12.49702 4.72606 -0.004686 -0.004057 0.000569
16.60714 11.40947 8.52133 0.027117 0.020654 0.035491
15.95146 10.86615 6.96263 0.063029 -0.024472 0.031909
16.16958 12.60587 7.27272 0.010145 0.006481 0.013170
17.97687 16.51215 6.97365 0.000962 -0.001371 0.000433
18.06117 15.61375 8.50875 0.000697 0.002756 -0.001686
17.03744 15.02028 7.18678 -0.001488 0.003534 0.000791
19.53879 15.02690 4.51734 0.001842 -0.000363 -0.001507
20.86600 16.02235 7.64823 0.000052 0.003554 0.002000
19.56869 8.33123 5.19287 -0.000240 0.002121 0.004652
20.39829 8.02463 7.46609 0.001261 0.001108 0.002159
16.02259 5.76404 6.08062 -0.000571 0.001600 -0.000781
17.03052 7.26121 4.39391 -0.000200 -0.000250 0.001078
16.00631 8.30981 8.60645 -0.004302 -0.003016 0.005638
16.60638 5.93335 8.68842 0.003672 -0.002627 -0.000854
18.37597 8.66928 10.04126 0.001095 0.001511 -0.001316
18.98927 7.11541 10.01405 0.003922 0.001317 0.002779
19.06512 5.37147 4.36444 -0.003995 -0.000576 -0.002506
18.61281 4.39451 5.64697 -0.005215 -0.000335 -0.007031
-----------------------------------------------------------------------------------
total drift: -0.005001 -0.007668 0.001550
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.4683768987 eV
energy without entropy= -383.5185889733 energy(sigma->0) = -383.48511426
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.178
5 0.673 1.507 0.017 2.198
6 0.672 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 1.904
10 0.679 0.985 0.239 1.903
11 0.679 0.981 0.235 1.896
12 0.666 0.961 0.336 1.962
13 0.672 0.959 0.318 1.949
14 0.674 0.966 0.275 1.914
15 0.679 0.981 0.236 1.895
16 0.679 0.979 0.237 1.895
17 1.244 2.950 0.010 4.204
18 1.236 2.970 0.005 4.211
19 1.241 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 4.199
25 0.974 2.195 0.006 3.175
26 0.964 2.234 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 91.91
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): 732.864
User time (sec): 646.468
System time (sec): 86.396
Elapsed time (sec): 735.857
Maximum memory used (kb): 1305044.
Average memory used (kb): N/A
Minor page faults: 395927
Major page faults: 0
Voluntary context switches: 13438