iterations/neb0_image06_iter34_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 05:15:15
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 0.216 0.527 0.327- 31 1.10 32 1.10 8 1.86 7 1.88
2 0.268 0.396 0.279- 34 1.10 35 1.10 36 1.10 7 1.87
3 0.138 0.455 0.229- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.646 0.640 0.485- 53 1.10 52 1.10 13 1.86 12 1.86
5 0.552 0.583 0.496- 57 1.10 55 1.10 56 1.10 12 1.85
6 0.594 0.776 0.485- 60 1.10 58 1.10 59 1.10 13 1.88
7 0.270 0.490 0.286- 17 1.65 18 1.65 2 1.87 1 1.88
8 0.169 0.535 0.246- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.361 0.539 0.362- 42 1.49 43 1.49 18 1.65 25 1.75
10 0.448 0.473 0.357- 45 1.49 44 1.51 25 1.73 27 1.74
11 0.375 0.422 0.487- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.607 0.576 0.440- 22 1.64 21 1.66 5 1.85 4 1.86
13 0.642 0.726 0.440- 24 1.66 23 1.68 4 1.86 6 1.88
14 0.635 0.422 0.434- 64 1.49 63 1.50 22 1.64 28 1.74
15 0.570 0.321 0.364- 65 1.49 66 1.49 30 1.73 28 1.75
16 0.565 0.367 0.559- 67 1.49 68 1.50 29 1.71 28 1.77
17 0.282 0.522 0.187- 33 0.98 7 1.65
18 0.310 0.511 0.357- 9 1.65 7 1.65
19 0.194 0.561 0.152- 40 0.97 8 1.68
20 0.134 0.596 0.274- 41 0.97 8 1.67
21 0.601 0.584 0.330- 54 0.98 12 1.66
22 0.625 0.500 0.461- 14 1.64 12 1.64
23 0.638 0.715 0.330- 61 0.97 13 1.68
24 0.689 0.768 0.456- 62 0.97 13 1.66
25 0.395 0.475 0.403- 10 1.73 9 1.75 11 1.76
26 0.346 0.459 0.572- 49 1.02 48 1.02 11 1.72
27 0.465 0.557 0.356- 51 1.02 50 1.04 10 1.74
28 0.590 0.370 0.452- 14 1.74 15 1.75 16 1.77
29 0.600 0.386 0.645- 69 1.02 70 1.02 16 1.71
30 0.605 0.258 0.325- 72 1.02 71 1.02 15 1.73
31 0.204 0.498 0.386- 1 1.10
32 0.224 0.578 0.351- 1 1.10
33 0.257 0.543 0.157- 17 0.98
34 0.263 0.373 0.345- 2 1.10
35 0.300 0.377 0.252- 2 1.10
36 0.241 0.380 0.234- 2 1.10
37 0.111 0.462 0.179- 3 1.10
38 0.122 0.438 0.291- 3 1.10
39 0.160 0.415 0.205- 3 1.10
40 0.175 0.584 0.109- 19 0.97
41 0.106 0.584 0.300- 20 0.97
42 0.378 0.559 0.272- 9 1.49
43 0.360 0.598 0.423- 9 1.49
44 0.475 0.425 0.413- 10 1.51
45 0.452 0.453 0.262- 10 1.49
46 0.344 0.372 0.446- 11 1.49
47 0.415 0.388 0.525- 11 1.49
48 0.315 0.476 0.561- 26 1.02
49 0.362 0.490 0.616- 26 1.02
50 0.493 0.567 0.320- 27 1.04
51 0.468 0.578 0.417- 27 1.02
52 0.641 0.641 0.558- 4 1.10
53 0.680 0.622 0.473- 4 1.10
54 0.614 0.625 0.306- 21 0.98
55 0.552 0.575 0.568- 5 1.10
56 0.535 0.540 0.465- 5 1.10
57 0.535 0.630 0.479- 5 1.10
58 0.593 0.827 0.455- 6 1.10
59 0.596 0.782 0.558- 6 1.10
60 0.562 0.752 0.470- 6 1.10
61 0.646 0.752 0.292- 23 0.97
62 0.690 0.803 0.501- 24 0.97
63 0.647 0.418 0.337- 14 1.50
64 0.674 0.402 0.489- 14 1.49
65 0.528 0.289 0.396- 15 1.49
66 0.562 0.364 0.284- 15 1.49
67 0.528 0.416 0.566- 16 1.49
68 0.548 0.298 0.570- 16 1.50
69 0.607 0.434 0.660- 29 1.02
70 0.627 0.357 0.659- 29 1.02
71 0.630 0.270 0.281- 30 1.02
72 0.615 0.221 0.367- 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)
0.216019420 0.526717370 0.327322920
0.268035840 0.396447930 0.278936130
0.137770640 0.455443110 0.228657100
0.646217520 0.639966500 0.485129970
0.552306350 0.582757270 0.495546090
0.594244190 0.776176980 0.484831110
0.269840530 0.489624640 0.285543130
0.169336360 0.535116610 0.246448640
0.361158000 0.539173400 0.361591380
0.448258730 0.473276580 0.357202260
0.375478070 0.421520490 0.486869300
0.607109860 0.576202580 0.439990980
0.642145940 0.726152040 0.439931020
0.635193460 0.422381670 0.433923990
0.570218760 0.321214560 0.363521990
0.564923290 0.367196230 0.558626020
0.282408110 0.522087130 0.187343770
0.309651480 0.510588330 0.356577860
0.193844040 0.561457550 0.152445700
0.133904020 0.595910100 0.273896860
0.601130220 0.584205680 0.330380830
0.625482880 0.500487070 0.461334730
0.638034940 0.714765250 0.329543950
0.689470800 0.767868460 0.455723030
0.395198510 0.475323390 0.402989320
0.346440070 0.459492130 0.572181430
0.464548080 0.556674370 0.355541640
0.589643790 0.370383400 0.451576020
0.600373050 0.385893700 0.644629700
0.605001840 0.258336950 0.325485970
0.204430540 0.498145020 0.385836080
0.223948940 0.577556340 0.351366000
0.257056380 0.542929500 0.156922970
0.262820760 0.373343710 0.344658270
0.299719800 0.377330990 0.252159950
0.241234600 0.379524820 0.234186050
0.111229420 0.461773000 0.178669380
0.122205460 0.437874680 0.290928930
0.160081010 0.415491090 0.205133630
0.175234190 0.584212860 0.109146240
0.105529060 0.583531320 0.299859590
0.377590610 0.558941320 0.271879720
0.360373340 0.597832240 0.423078500
0.474592330 0.424598400 0.413179090
0.451817590 0.453033950 0.262144550
0.344117250 0.372216290 0.446286200
0.415301210 0.387568330 0.525393570
0.314906490 0.476165330 0.560687120
0.362443800 0.490209220 0.615733340
0.493273180 0.567032000 0.319719850
0.467643280 0.578076640 0.416889730
0.640531680 0.640693940 0.557794240
0.680347590 0.621736630 0.473141840
0.614186890 0.625401060 0.306145750
0.551677650 0.574694800 0.568048040
0.534693330 0.540488330 0.464612450
0.535150500 0.629628590 0.478956800
0.593471700 0.826649020 0.455463440
0.596335200 0.781790230 0.557787040
0.562078280 0.752220360 0.469847220
0.645578890 0.752349800 0.291512070
0.689754620 0.802573040 0.500763000
0.646507300 0.417623470 0.336732080
0.674385370 0.402280260 0.488581410
0.528390780 0.289333390 0.396262660
0.561970520 0.364231850 0.283815610
0.527798010 0.416468490 0.565705630
0.547786850 0.297526930 0.570142450
0.606614080 0.434490810 0.660360250
0.627322970 0.356754180 0.658574560
0.629632260 0.269584330 0.281416540
0.614525400 0.220554980 0.366563340
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)
0.21601942 0.52671737 0.32732292
0.26803584 0.39644793 0.27893613
0.13777064 0.45544311 0.22865710
0.64621752 0.63996650 0.48512997
0.55230635 0.58275727 0.49554609
0.59424419 0.77617698 0.48483111
0.26984053 0.48962464 0.28554313
0.16933636 0.53511661 0.24644864
0.36115800 0.53917340 0.36159138
0.44825873 0.47327658 0.35720226
0.37547807 0.42152049 0.48686930
0.60710986 0.57620258 0.43999098
0.64214594 0.72615204 0.43993102
0.63519346 0.42238167 0.43392399
0.57021876 0.32121456 0.36352199
0.56492329 0.36719623 0.55862602
0.28240811 0.52208713 0.18734377
0.30965148 0.51058833 0.35657786
0.19384404 0.56145755 0.15244570
0.13390402 0.59591010 0.27389686
0.60113022 0.58420568 0.33038083
0.62548288 0.50048707 0.46133473
0.63803494 0.71476525 0.32954395
0.68947080 0.76786846 0.45572303
0.39519851 0.47532339 0.40298932
0.34644007 0.45949213 0.57218143
0.46454808 0.55667437 0.35554164
0.58964379 0.37038340 0.45157602
0.60037305 0.38589370 0.64462970
0.60500184 0.25833695 0.32548597
0.20443054 0.49814502 0.38583608
0.22394894 0.57755634 0.35136600
0.25705638 0.54292950 0.15692297
0.26282076 0.37334371 0.34465827
0.29971980 0.37733099 0.25215995
0.24123460 0.37952482 0.23418605
0.11122942 0.46177300 0.17866938
0.12220546 0.43787468 0.29092893
0.16008101 0.41549109 0.20513363
0.17523419 0.58421286 0.10914624
0.10552906 0.58353132 0.29985959
0.37759061 0.55894132 0.27187972
0.36037334 0.59783224 0.42307850
0.47459233 0.42459840 0.41317909
0.45181759 0.45303395 0.26214455
0.34411725 0.37221629 0.44628620
0.41530121 0.38756833 0.52539357
0.31490649 0.47616533 0.56068712
0.36244380 0.49020922 0.61573334
0.49327318 0.56703200 0.31971985
0.46764328 0.57807664 0.41688973
0.64053168 0.64069394 0.55779424
0.68034759 0.62173663 0.47314184
0.61418689 0.62540106 0.30614575
0.55167765 0.57469480 0.56804804
0.53469333 0.54048833 0.46461245
0.53515050 0.62962859 0.47895680
0.59347170 0.82664902 0.45546344
0.59633520 0.78179023 0.55778704
0.56207828 0.75222036 0.46984722
0.64557889 0.75234980 0.29151207
0.68975462 0.80257304 0.50076300
0.64650730 0.41762347 0.33673208
0.67438537 0.40228026 0.48858141
0.52839078 0.28933339 0.39626266
0.56197052 0.36423185 0.28381561
0.52779801 0.41646849 0.56570563
0.54778685 0.29752693 0.57014245
0.60661408 0.43449081 0.66036025
0.62732297 0.35675418 0.65857456
0.62963226 0.26958433 0.28141654
0.61452540 0.22055498 0.36656334
position of ions in cartesian coordinates (Angst):
6.48058260 10.53434740 4.90984380
8.04107520 7.92895860 4.18404195
4.13311920 9.10886220 3.42985650
19.38652560 12.79933000 7.27694955
16.56919050 11.65514540 7.43319135
17.82732570 15.52353960 7.27246665
8.09521590 9.79249280 4.28314695
5.08009080 10.70233220 3.69672960
10.83474000 10.78346800 5.42387070
13.44776190 9.46553160 5.35803390
11.26434210 8.43040980 7.30303950
18.21329580 11.52405160 6.59986470
19.26437820 14.52304080 6.59896530
19.05580380 8.44763340 6.50885985
17.10656280 6.42429120 5.45282985
16.94769870 7.34392460 8.37939030
8.47224330 10.44174260 2.81015655
9.28954440 10.21176660 5.34866790
5.81532120 11.22915100 2.28668550
4.01712060 11.91820200 4.10845290
18.03390660 11.68411360 4.95571245
18.76448640 10.00974140 6.92002095
19.14104820 14.29530500 4.94315925
20.68412400 15.35736920 6.83584545
11.85595530 9.50646780 6.04483980
10.39320210 9.18984260 8.58272145
13.93644240 11.13348740 5.33312460
17.68931370 7.40766800 6.77364030
18.01119150 7.71787400 9.66944550
18.15005520 5.16673900 4.88228955
6.13291620 9.96290040 5.78754120
6.71846820 11.55112680 5.27049000
7.71169140 10.85859000 2.35384455
7.88462280 7.46687420 5.16987405
8.99159400 7.54661980 3.78239925
7.23703800 7.59049640 3.51279075
3.33688260 9.23546000 2.68004070
3.66616380 8.75749360 4.36393395
4.80243030 8.30982180 3.07700445
5.25702570 11.68425720 1.63719360
3.16587180 11.67062640 4.49789385
11.32771830 11.17882640 4.07819580
10.81120020 11.95664480 6.34617750
14.23776990 8.49196800 6.19768635
13.55452770 9.06067900 3.93216825
10.32351750 7.44432580 6.69429300
12.45903630 7.75136660 7.88090355
9.44719470 9.52330660 8.41030680
10.87331400 9.80418440 9.23600010
14.79819540 11.34064000 4.79579775
14.02929840 11.56153280 6.25334595
19.21595040 12.81387880 8.36691360
20.41042770 12.43473260 7.09712760
18.42560670 12.50802120 4.59218625
16.55032950 11.49389600 8.52072060
16.04079990 10.80976660 6.96918675
16.05451500 12.59257180 7.18435200
17.80415100 16.53298040 6.83195160
17.89005600 15.63580460 8.36680560
16.86234840 15.04440720 7.04770830
19.36736670 15.04699600 4.37268105
20.69263860 16.05146080 7.51144500
19.39521900 8.35246940 5.05098120
20.23156110 8.04560520 7.32872115
15.85172340 5.78666780 5.94393990
16.85911560 7.28463700 4.25723415
15.83394030 8.32936980 8.48558445
16.43360550 5.95053860 8.55213675
18.19842240 8.68981620 9.90540375
18.81968910 7.13508360 9.87861840
18.88896780 5.39168660 4.22124810
18.43576200 4.41109960 5.49845010
--------------------------------------------------------------------------------------------------------
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 563015. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7983. 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 2390
Maximum index for augmentation-charges 1424 (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) : 0.1449653E+04 (-0.4422634E+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 = 14835.94257729
-Hartree energ DENC = -20352.45737326
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.14323910
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01636011
eigenvalues EBANDS = -1103.84146736
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1449.65328806 eV
energy without entropy = 1449.63692795 energy(sigma->0) = 1449.64783469
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.1218652E+04 (-0.1142219E+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 = 14835.94257729
-Hartree energ DENC = -20352.45737326
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.14323910
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05888029
eigenvalues EBANDS = -2322.53584881
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 231.00142679 eV
energy without entropy = 230.94254650 energy(sigma->0) = 230.98180003
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5924354E+03 (-0.5891785E+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 = 14835.94257729
-Hartree energ DENC = -20352.45737326
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.14323910
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02500747
eigenvalues EBANDS = -2914.93740068
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -361.43399789 eV
energy without entropy = -361.45900537 energy(sigma->0) = -361.44233372
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.7161923E+02 (-0.7138077E+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 = 14835.94257729
-Hartree energ DENC = -20352.45737326
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.14323910
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03889804
eigenvalues EBANDS = -2986.57052285
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.05322949 eV
energy without entropy = -433.09212754 energy(sigma->0) = -433.06619551
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1661667E+01 (-0.1658447E+01)
number of electron 183.9999909 magnetization
augmentation part 8.2751469 magnetization
Broyden mixing:
rms(total) = 0.42628E+01 rms(broyden)= 0.42603E+01
rms(prec ) = 0.44225E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14835.94257729
-Hartree energ DENC = -20352.45737326
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.14323910
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03943052
eigenvalues EBANDS = -2988.23272189
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.71489606 eV
energy without entropy = -434.75432658 energy(sigma->0) = -434.72803956
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4583060E+02 (-0.1475558E+02)
number of electron 183.9999922 magnetization
augmentation part 6.3822583 magnetization
Broyden mixing:
rms(total) = 0.20800E+01 rms(broyden)= 0.20793E+01
rms(prec ) = 0.21182E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1525
1.1525
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14835.94257729
-Hartree energ DENC = -20780.63003521
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.39114267
PAW double counting = 10137.61814640 -9992.12476893
entropy T*S EENTRO = 0.03627442
eigenvalues EBANDS = -2534.35933413
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.88429190 eV
energy without entropy = -388.92056632 energy(sigma->0) = -388.89638338
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3457131E+01 (-0.1316648E+01)
number of electron 183.9999925 magnetization
augmentation part 6.0934802 magnetization
Broyden mixing:
rms(total) = 0.10383E+01 rms(broyden)= 0.10380E+01
rms(prec ) = 0.10632E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2910
1.2910 1.2910
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14835.94257729
-Hartree energ DENC = -20923.45700637
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.57366866
PAW double counting = 15050.37844133 -14905.60682675
entropy T*S EENTRO = 0.01634083
eigenvalues EBANDS = -2395.51606112
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.42716054 eV
energy without entropy = -385.44350137 energy(sigma->0) = -385.43260748
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1470041E+01 (-0.1811791E+00)
number of electron 183.9999925 magnetization
augmentation part 6.1864884 magnetization
Broyden mixing:
rms(total) = 0.42674E+00 rms(broyden)= 0.42669E+00
rms(prec ) = 0.44613E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4739
2.2754 1.0731 1.0731
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14835.94257729
-Hartree energ DENC = -20997.53843014
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.56638178
PAW double counting = 17297.09703251 -17152.54031292
entropy T*S EENTRO = 0.04341810
eigenvalues EBANDS = -2323.76949132
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.95711910 eV
energy without entropy = -384.00053720 energy(sigma->0) = -383.97159180
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5325066E+00 (-0.1291952E+00)
number of electron 183.9999925 magnetization
augmentation part 6.1618592 magnetization
Broyden mixing:
rms(total) = 0.10546E+00 rms(broyden)= 0.10532E+00
rms(prec ) = 0.12592E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3260
2.3257 1.0609 1.0609 0.8564
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14835.94257729
-Hartree energ DENC = -21081.06837774
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.67646543
PAW double counting = 18975.49972237 -18831.24186492
entropy T*S EENTRO = 0.02586942
eigenvalues EBANDS = -2243.50070991
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42461248 eV
energy without entropy = -383.45048189 energy(sigma->0) = -383.43323562
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.6876921E-01 (-0.1296211E-01)
number of electron 183.9999925 magnetization
augmentation part 6.1513415 magnetization
Broyden mixing:
rms(total) = 0.87407E-01 rms(broyden)= 0.87365E-01
rms(prec ) = 0.10437E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2578
2.2922 1.1997 0.9205 0.9382 0.9382
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14835.94257729
-Hartree energ DENC = -21100.48190267
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.22652511
PAW double counting = 19065.67596476 -18921.39745178
entropy T*S EENTRO = 0.04112460
eigenvalues EBANDS = -2224.60438618
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.35584327 eV
energy without entropy = -383.39696787 energy(sigma->0) = -383.36955147
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.3163310E-01 (-0.6379386E-02)
number of electron 183.9999925 magnetization
augmentation part 6.1464419 magnetization
Broyden mixing:
rms(total) = 0.79529E-01 rms(broyden)= 0.79366E-01
rms(prec ) = 0.95016E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2228
2.1556 1.7144 1.0630 1.0630 0.6706 0.6706
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14835.94257729
-Hartree energ DENC = -21112.72703570
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.41799877
PAW double counting = 19057.43147457 -18913.10139004
entropy T*S EENTRO = 0.04643919
eigenvalues EBANDS = -2212.57597986
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.32421017 eV
energy without entropy = -383.37064937 energy(sigma->0) = -383.33968990
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.2101622E-01 (-0.1119388E-01)
number of electron 183.9999925 magnetization
augmentation part 6.1485077 magnetization
Broyden mixing:
rms(total) = 0.48762E-01 rms(broyden)= 0.48551E-01
rms(prec ) = 0.64082E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2868
2.3295 2.3295 1.1265 1.1265 0.9341 0.5809 0.5809
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14835.94257729
-Hartree energ DENC = -21127.16712391
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.64624082
PAW double counting = 19037.80449802 -18893.42642777
entropy T*S EENTRO = 0.04764630
eigenvalues EBANDS = -2198.39231029
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.30319396 eV
energy without entropy = -383.35084025 energy(sigma->0) = -383.31907606
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.1344740E-01 (-0.2979463E-02)
number of electron 183.9999925 magnetization
augmentation part 6.1442875 magnetization
Broyden mixing:
rms(total) = 0.73400E-01 rms(broyden)= 0.73190E-01
rms(prec ) = 0.84617E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2803
2.5604 2.5604 1.0921 1.0921 0.8500 0.8512 0.8512 0.3846
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14835.94257729
-Hartree energ DENC = -21146.65286559
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.97749017
PAW double counting = 19036.83526315 -18892.41481450
entropy T*S EENTRO = 0.05181098
eigenvalues EBANDS = -2179.27091365
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.28974656 eV
energy without entropy = -383.34155754 energy(sigma->0) = -383.30701689
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.9042260E-02 (-0.6765965E-02)
number of electron 183.9999925 magnetization
augmentation part 6.1436291 magnetization
Broyden mixing:
rms(total) = 0.20296E-01 rms(broyden)= 0.20048E-01
rms(prec ) = 0.29271E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2736
2.6661 2.6661 1.1495 1.1495 0.9929 0.9929 0.7350 0.7350 0.3756
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14835.94257729
-Hartree energ DENC = -21158.80034939
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15505963
PAW double counting = 19026.62163593 -18882.18517956
entropy T*S EENTRO = 0.05175335
eigenvalues EBANDS = -2167.30790713
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.28070430 eV
energy without entropy = -383.33245765 energy(sigma->0) = -383.29795541
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.8725301E-02 (-0.1284266E-02)
number of electron 183.9999925 magnetization
augmentation part 6.1414213 magnetization
Broyden mixing:
rms(total) = 0.30124E-01 rms(broyden)= 0.30055E-01
rms(prec ) = 0.35553E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2516
3.0742 2.5533 1.1812 1.1812 0.9203 0.9203 0.9923 0.6587 0.6587 0.3754
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14835.94257729
-Hartree energ DENC = -21169.00929714
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25269666
PAW double counting = 19002.93330570 -18858.48789714
entropy T*S EENTRO = 0.05160915
eigenvalues EBANDS = -2157.21412970
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.28942960 eV
energy without entropy = -383.34103875 energy(sigma->0) = -383.30663265
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.2462278E-02 (-0.1574512E-02)
number of electron 183.9999925 magnetization
augmentation part 6.1416016 magnetization
Broyden mixing:
rms(total) = 0.23111E-01 rms(broyden)= 0.23011E-01
rms(prec ) = 0.27772E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2004
3.1867 2.5345 1.2254 1.2254 0.9477 0.9477 1.0452 0.6829 0.4950 0.4950
0.4192
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14835.94257729
-Hartree energ DENC = -21173.87279415
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.30011588
PAW double counting = 18997.32526181 -18852.87149318
entropy T*S EENTRO = 0.05032272
eigenvalues EBANDS = -2152.40758784
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.29189188 eV
energy without entropy = -383.34221460 energy(sigma->0) = -383.30866612
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.3918537E-02 (-0.2486347E-03)
number of electron 183.9999925 magnetization
augmentation part 6.1414934 magnetization
Broyden mixing:
rms(total) = 0.12818E-01 rms(broyden)= 0.12803E-01
rms(prec ) = 0.17082E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2663
3.8125 2.4847 1.5986 1.1113 1.1113 1.0400 1.0400 0.7669 0.7669 0.5356
0.5356 0.3925
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14835.94257729
-Hartree energ DENC = -21177.14084164
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.32444792
PAW double counting = 18993.86735814 -18849.41179726
entropy T*S EENTRO = 0.05087424
eigenvalues EBANDS = -2149.17013470
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.29581041 eV
energy without entropy = -383.34668465 energy(sigma->0) = -383.31276849
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.9356778E-02 (-0.2432160E-03)
number of electron 183.9999925 magnetization
augmentation part 6.1411534 magnetization
Broyden mixing:
rms(total) = 0.78951E-02 rms(broyden)= 0.78801E-02
rms(prec ) = 0.10427E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3252
4.5352 2.5540 2.0563 1.0592 1.0592 0.9730 0.9729 0.9729 0.8467 0.8467
0.4783 0.4783 0.3943
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14835.94257729
-Hartree energ DENC = -21184.71606063
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.37802530
PAW double counting = 18987.83898794 -18843.37826548
entropy T*S EENTRO = 0.05085197
eigenvalues EBANDS = -2141.66298917
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.30516719 eV
energy without entropy = -383.35601916 energy(sigma->0) = -383.32211785
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.6654128E-02 (-0.1005379E-03)
number of electron 183.9999925 magnetization
augmentation part 6.1410241 magnetization
Broyden mixing:
rms(total) = 0.72061E-02 rms(broyden)= 0.72050E-02
rms(prec ) = 0.88445E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3584
4.8981 2.4181 2.2201 1.2130 1.2130 1.1262 1.1262 0.9059 0.9059 0.7723
0.7723 0.5254 0.5254 0.3953
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14835.94257729
-Hartree energ DENC = -21188.42563032
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.39164331
PAW double counting = 18981.97089685 -18837.50850688
entropy T*S EENTRO = 0.05073419
eigenvalues EBANDS = -2137.97524135
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.31182132 eV
energy without entropy = -383.36255551 energy(sigma->0) = -383.32873272
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.8805935E-02 (-0.8234722E-04)
number of electron 183.9999925 magnetization
augmentation part 6.1411484 magnetization
Broyden mixing:
rms(total) = 0.56601E-02 rms(broyden)= 0.56451E-02
rms(prec ) = 0.68349E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4391
5.7922 2.7775 2.4098 1.4126 1.4126 1.0785 1.0785 0.8838 0.8838 0.9938
0.7250 0.7250 0.5091 0.5091 0.3947
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14835.94257729
-Hartree energ DENC = -21190.76601018
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.39466118
PAW double counting = 18986.57840498 -18842.11657447
entropy T*S EENTRO = 0.05131581
eigenvalues EBANDS = -2135.64670746
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.32062726 eV
energy without entropy = -383.37194307 energy(sigma->0) = -383.33773253
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.4836440E-02 (-0.2988768E-04)
number of electron 183.9999925 magnetization
augmentation part 6.1409202 magnetization
Broyden mixing:
rms(total) = 0.44934E-02 rms(broyden)= 0.44897E-02
rms(prec ) = 0.52091E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4521
6.1855 2.8918 2.4284 1.5068 1.5068 0.9613 0.9613 1.0981 1.0549 1.0549
0.7151 0.7151 0.7138 0.5225 0.5225 0.3950
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14835.94257729
-Hartree energ DENC = -21192.51306441
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.39454693
PAW double counting = 18985.87900897 -18841.41709233
entropy T*S EENTRO = 0.05098463
eigenvalues EBANDS = -2133.90413037
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.32546370 eV
energy without entropy = -383.37644833 energy(sigma->0) = -383.34245857
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.3997180E-02 (-0.1970419E-04)
number of electron 183.9999925 magnetization
augmentation part 6.1410768 magnetization
Broyden mixing:
rms(total) = 0.33945E-02 rms(broyden)= 0.33912E-02
rms(prec ) = 0.39935E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4936
6.8929 3.1170 2.4148 1.5619 1.5619 1.1982 1.1528 1.1528 0.9547 0.9547
0.7789 0.7789 0.7186 0.7186 0.3949 0.5199 0.5199
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14835.94257729
-Hartree energ DENC = -21193.19212099
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.39034832
PAW double counting = 18988.78322903 -18844.32070538
entropy T*S EENTRO = 0.05125131
eigenvalues EBANDS = -2133.22574604
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.32946088 eV
energy without entropy = -383.38071219 energy(sigma->0) = -383.34654465
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.2480726E-02 (-0.1500700E-04)
number of electron 183.9999925 magnetization
augmentation part 6.1410116 magnetization
Broyden mixing:
rms(total) = 0.16679E-02 rms(broyden)= 0.16604E-02
rms(prec ) = 0.19985E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5493
7.3258 3.5223 2.3432 1.9231 1.9231 1.2309 1.0291 1.0291 1.0903 1.0903
0.8828 0.8828 0.7690 0.7051 0.7051 0.5203 0.5203 0.3949
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14835.94257729
-Hartree energ DENC = -21193.64853257
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.38678238
PAW double counting = 18989.84548729 -18845.38255302
entropy T*S EENTRO = 0.05112922
eigenvalues EBANDS = -2132.76853780
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.33194160 eV
energy without entropy = -383.38307083 energy(sigma->0) = -383.34898468
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.2057735E-02 (-0.1039855E-04)
number of electron 183.9999925 magnetization
augmentation part 6.1410068 magnetization
Broyden mixing:
rms(total) = 0.99482E-03 rms(broyden)= 0.99080E-03
rms(prec ) = 0.11994E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5794
7.6725 3.8918 2.3759 2.3759 1.5188 1.5188 1.1513 1.1513 1.0671 1.0671
0.8856 0.8856 0.8107 0.8107 0.6949 0.6949 0.5207 0.5207 0.3949
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14835.94257729
-Hartree energ DENC = -21193.78960172
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.38148210
PAW double counting = 18990.81871909 -18846.35584522
entropy T*S EENTRO = 0.05100160
eigenvalues EBANDS = -2132.62403808
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.33399934 eV
energy without entropy = -383.38500094 energy(sigma->0) = -383.35099987
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.8019258E-03 (-0.4212231E-05)
number of electron 183.9999925 magnetization
augmentation part 6.1408791 magnetization
Broyden mixing:
rms(total) = 0.13629E-02 rms(broyden)= 0.13606E-02
rms(prec ) = 0.15247E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5838
7.8741 4.2023 2.5527 2.5527 1.5564 1.5564 1.1423 1.1423 1.0213 1.0213
0.8873 0.8873 0.9519 0.7298 0.7298 0.7166 0.7166 0.5204 0.5204 0.3949
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14835.94257729
-Hartree energ DENC = -21193.88238847
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.38042304
PAW double counting = 18990.95269698 -18846.48989124
entropy T*S EENTRO = 0.05100003
eigenvalues EBANDS = -2132.53092448
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.33480126 eV
energy without entropy = -383.38580129 energy(sigma->0) = -383.35180127
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.3945063E-03 (-0.1145313E-05)
number of electron 183.9999925 magnetization
augmentation part 6.1408914 magnetization
Broyden mixing:
rms(total) = 0.84083E-03 rms(broyden)= 0.84058E-03
rms(prec ) = 0.95120E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6240
8.1434 4.7294 2.5665 2.5665 1.6373 1.5591 1.2331 1.2331 1.1267 1.1267
1.0586 0.9229 0.9229 0.8740 0.7633 0.7633 0.7208 0.7208 0.5205 0.5205
0.3949
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14835.94257729
-Hartree energ DENC = -21193.90344633
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.37958455
PAW double counting = 18990.89911680 -18846.43622655
entropy T*S EENTRO = 0.05103199
eigenvalues EBANDS = -2132.50953911
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.33519577 eV
energy without entropy = -383.38622776 energy(sigma->0) = -383.35220643
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 255
total energy-change (2. order) :-0.3475323E-03 (-0.2786369E-05)
number of electron 183.9999925 magnetization
augmentation part 6.1409367 magnetization
Broyden mixing:
rms(total) = 0.57035E-03 rms(broyden)= 0.56730E-03
rms(prec ) = 0.63029E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6167
8.1337 4.9661 2.5645 2.5645 1.8538 1.8538 1.2331 1.2331 1.0408 1.0408
1.0766 0.8933 0.8933 0.8697 0.8697 0.8019 0.8019 0.7207 0.7207 0.3949
0.5204 0.5204
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14835.94257729
-Hartree energ DENC = -21193.94585275
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.37934425
PAW double counting = 18990.70456762 -18846.24182604
entropy T*S EENTRO = 0.05105548
eigenvalues EBANDS = -2132.46711474
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.33554330 eV
energy without entropy = -383.38659879 energy(sigma->0) = -383.35256180
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1265863E-03 (-0.2702902E-06)
number of electron 183.9999925 magnetization
augmentation part 6.1409188 magnetization
Broyden mixing:
rms(total) = 0.42057E-03 rms(broyden)= 0.42046E-03
rms(prec ) = 0.46704E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6496
8.3113 5.3614 2.6897 2.5718 2.1845 2.1845 1.0464 1.0464 1.1195 1.1195
1.0699 1.0699 1.0617 0.9046 0.9046 0.8203 0.8203 0.7795 0.7192 0.7192
0.3949 0.5204 0.5204
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14835.94257729
-Hartree energ DENC = -21193.96085349
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.37954113
PAW double counting = 18990.51128181 -18846.04869679
entropy T*S EENTRO = 0.05106100
eigenvalues EBANDS = -2132.45228644
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.33566989 eV
energy without entropy = -383.38673089 energy(sigma->0) = -383.35269022
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.8993147E-04 (-0.4408789E-06)
number of electron 183.9999925 magnetization
augmentation part 6.1408880 magnetization
Broyden mixing:
rms(total) = 0.23440E-03 rms(broyden)= 0.23396E-03
rms(prec ) = 0.27181E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6500
8.3662 5.6275 2.8087 2.4431 2.3246 2.3246 1.0686 1.0686 1.1773 1.1773
1.0844 1.0681 1.0681 0.8856 0.8856 0.8772 0.8772 0.7911 0.7911 0.7250
0.7250 0.3949 0.5204 0.5204
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14835.94257729
-Hartree energ DENC = -21193.97624383
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.37959291
PAW double counting = 18990.47797539 -18846.01538203
entropy T*S EENTRO = 0.05106422
eigenvalues EBANDS = -2132.43704937
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.33575982 eV
energy without entropy = -383.38682404 energy(sigma->0) = -383.35278123
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.5018519E-04 (-0.1359178E-06)
number of electron 183.9999925 magnetization
augmentation part 6.1408892 magnetization
Broyden mixing:
rms(total) = 0.16565E-03 rms(broyden)= 0.16554E-03
rms(prec ) = 0.19108E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6749
8.5479 5.8560 3.1604 2.3479 2.3014 2.3014 1.3666 1.3666 1.3762 1.0404
1.0404 1.0416 1.0416 0.9232 0.9232 0.9885 0.9885 0.7950 0.7902 0.7902
0.7243 0.7243 0.3949 0.5204 0.5204
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14835.94257729
-Hartree energ DENC = -21193.98302462
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.37956907
PAW double counting = 18990.44071606 -18845.97809561
entropy T*S EENTRO = 0.05105537
eigenvalues EBANDS = -2132.43031316
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.33581001 eV
energy without entropy = -383.38686538 energy(sigma->0) = -383.35282846
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.3857005E-04 (-0.1257295E-06)
number of electron 183.9999925 magnetization
augmentation part 6.1408852 magnetization
Broyden mixing:
rms(total) = 0.17377E-03 rms(broyden)= 0.17344E-03
rms(prec ) = 0.19474E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7102
8.7561 6.1221 3.8124 2.5370 2.2719 2.0694 2.0694 1.0809 1.0809 1.2291
1.2291 1.1196 0.9161 0.9161 1.0428 1.0428 0.8725 0.8725 0.8556 0.8556
0.8324 0.7226 0.7226 0.3949 0.5204 0.5204
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14835.94257729
-Hartree energ DENC = -21193.99315728
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.37964806
PAW double counting = 18990.39697478 -18845.93433483
entropy T*S EENTRO = 0.05103995
eigenvalues EBANDS = -2132.42030214
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.33584858 eV
energy without entropy = -383.38688853 energy(sigma->0) = -383.35286189
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.2105400E-04 (-0.9974749E-07)
number of electron 183.9999925 magnetization
augmentation part 6.1408937 magnetization
Broyden mixing:
rms(total) = 0.96754E-04 rms(broyden)= 0.96517E-04
rms(prec ) = 0.10778E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7013
8.7428 6.3048 3.9462 2.5002 2.5002 2.0103 2.0103 1.0669 1.0669 1.2387
1.2387 1.1911 1.0652 1.0652 0.9210 0.9210 1.0344 1.0344 0.3949 0.5204
0.5204 0.8205 0.8205 0.7227 0.7227 0.7778 0.7778
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14835.94257729
-Hartree energ DENC = -21193.99899877
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.37960701
PAW double counting = 18990.34265316 -18845.87996873
entropy T*S EENTRO = 0.05104011
eigenvalues EBANDS = -2132.41448529
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.33586963 eV
energy without entropy = -383.38690974 energy(sigma->0) = -383.35288300
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.6660603E-05 (-0.4625350E-07)
number of electron 183.9999925 magnetization
augmentation part 6.1408937 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14835.94257729
-Hartree energ DENC = -21193.99988961
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.37959151
PAW double counting = 18990.35346258 -18845.89077629
entropy T*S EENTRO = 0.05104670
eigenvalues EBANDS = -2132.41359407
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.33587629 eV
energy without entropy = -383.38692299 energy(sigma->0) = -383.35289186
--------------------------------------------------------------------------------------------------------
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 -57.5527 2 -57.3972 3 -57.9525 4 -57.6419 5 -57.5333
6 -58.0528 7 -93.0265 8 -93.4939 9 -92.9801 10 -92.7297
11 -92.7738 12 -93.1457 13 -93.5986 14 -93.1564 15 -92.8136
16 -92.8152 17 -79.3347 18 -79.6441 19 -80.4131 20 -80.2225
21 -79.5670 22 -79.8534 23 -80.5160 24 -80.3013 25 -71.9504
26 -72.2495 27 -72.1364 28 -71.9663 29 -72.1936 30 -72.3373
31 -41.6779 32 -41.5813 33 -43.3864 34 -41.1966 35 -41.1536
36 -41.2557 37 -41.7496 38 -41.7849 39 -41.7181 40 -44.7398
41 -44.6788 42 -39.6630 43 -39.7123 44 -39.6554 45 -39.7768
46 -39.6890 47 -39.8043 48 -42.9334 49 -42.9598 50 -42.6041
51 -42.8280 52 -41.8186 53 -41.7248 54 -43.5776 55 -41.4294
56 -41.3868 57 -41.5161 58 -41.8362 59 -41.8633 60 -41.8039
61 -44.8344 62 -44.7512 63 -39.8929 64 -39.8676 65 -39.8320
66 -39.7855 67 -39.7756 68 -39.7925 69 -42.9454 70 -42.9429
71 -43.0476 72 -43.0727
E-fermi : -5.2092 XC(G=0): -1.0265 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0801 2.00000
2 -24.9905 2.00000
3 -24.5326 2.00000
4 -24.4340 2.00000
5 -24.2025 2.00000
6 -24.0156 2.00000
7 -23.6888 2.00000
8 -23.4856 2.00000
9 -20.5356 2.00000
10 -20.5196 2.00000
11 -20.3613 2.00000
12 -20.3092 2.00000
13 -19.5692 2.00000
14 -19.4922 2.00000
15 -17.3447 2.00000
16 -17.2095 2.00000
17 -16.8770 2.00000
18 -16.6796 2.00000
19 -16.4433 2.00000
20 -16.2536 2.00000
21 -13.7439 2.00000
22 -13.5700 2.00000
23 -13.4063 2.00000
24 -13.1835 2.00000
25 -12.7876 2.00000
26 -12.7758 2.00000
27 -12.5737 2.00000
28 -12.4932 2.00000
29 -12.2794 2.00000
30 -12.0629 2.00000
31 -11.7361 2.00000
32 -11.5486 2.00000
33 -11.4581 2.00000
34 -11.3564 2.00000
35 -11.3473 2.00000
36 -11.0770 2.00000
37 -10.5774 2.00000
38 -10.5076 2.00000
39 -10.3016 2.00000
40 -10.1584 2.00000
41 -10.0483 2.00000
42 -9.9081 2.00000
43 -9.8789 2.00000
44 -9.7661 2.00000
45 -9.6945 2.00000
46 -9.6519 2.00000
47 -9.5430 2.00000
48 -9.5284 2.00000
49 -9.4307 2.00000
50 -9.3910 2.00000
51 -9.2858 2.00000
52 -9.2456 2.00000
53 -9.1249 2.00000
54 -9.0677 2.00000
55 -9.0555 2.00000
56 -8.8942 2.00000
57 -8.8484 2.00000
58 -8.6803 2.00000
59 -8.6526 2.00000
60 -8.6098 2.00000
61 -8.4979 2.00000
62 -8.4095 2.00000
63 -8.2026 2.00000
64 -8.1560 2.00000
65 -8.1449 2.00000
66 -8.0405 2.00000
67 -7.9091 2.00000
68 -7.8875 2.00000
69 -7.8627 2.00000
70 -7.7662 2.00000
71 -7.5328 2.00000
72 -7.4626 2.00000
73 -7.4497 2.00000
74 -7.3367 2.00000
75 -7.2102 2.00000
76 -7.1159 2.00000
77 -7.0675 2.00000
78 -6.9999 2.00000
79 -6.8945 2.00000
80 -6.8116 2.00000
81 -6.8058 2.00000
82 -6.6875 2.00000
83 -6.6850 2.00000
84 -6.5127 2.00000
85 -6.1179 2.00000
86 -6.0599 2.00000
87 -5.9005 2.00001
88 -5.8341 2.00009
89 -5.4352 2.06778
90 -5.4182 2.05844
91 -5.3696 1.98122
92 -5.3417 1.89246
93 -0.8357 -0.00000
94 -0.7485 -0.00000
95 -0.3953 -0.00000
96 -0.2985 -0.00000
97 -0.1984 -0.00000
98 -0.1087 -0.00000
99 -0.0316 -0.00000
100 -0.0023 -0.00000
101 0.1615 0.00000
102 0.2495 0.00000
103 0.2609 0.00000
104 0.3428 0.00000
105 0.3899 0.00000
106 0.4079 0.00000
107 0.5177 0.00000
108 0.5457 0.00000
109 0.5619 0.00000
110 0.6188 0.00000
111 0.6469 0.00000
112 0.6722 0.00000
113 0.6943 0.00000
114 0.7120 0.00000
115 0.7644 0.00000
116 0.7929 0.00000
117 0.8102 0.00000
118 0.8271 0.00000
119 0.8458 0.00000
120 0.8727 0.00000
121 0.9102 0.00000
122 0.9227 0.00000
123 0.9622 0.00000
124 1.0580 0.00000
125 1.0766 0.00000
126 1.0828 0.00000
127 1.1079 0.00000
128 1.1358 0.00000
129 1.1584 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
10.178 13.534 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.534 17.996 0.002 0.004 -0.001 -0.005 -0.013 0.005
0.001 0.002 -4.315 0.001 -0.003 8.443 -0.003 0.005
0.003 0.004 0.001 -4.312 0.001 -0.003 8.438 -0.002
-0.001 -0.001 -0.003 0.001 -4.308 0.005 -0.002 8.431
-0.004 -0.005 8.443 -0.003 0.005 -18.656 0.005 -0.010
-0.010 -0.013 -0.003 8.438 -0.002 0.005 -18.647 0.003
0.004 0.005 0.005 -0.002 8.431 -0.010 0.003 -18.634
total augmentation occupancy for first ion, spin component: 1
7.253 -3.073 0.100 0.201 -0.038 0.015 0.031 -0.006
-3.073 1.330 -0.075 -0.159 0.037 -0.008 -0.017 0.004
0.100 -0.075 1.591 -0.001 -0.005 0.137 -0.003 0.005
0.201 -0.159 -0.001 1.587 0.002 -0.003 0.131 -0.002
-0.038 0.037 -0.005 0.002 1.602 0.005 -0.002 0.124
0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001
0.031 -0.017 -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 4867.83518 4318.94552 5649.14900 662.53101 -467.69444 1267.08834
Hartree 6840.08608 6445.03728 7908.87877 577.04830 -400.73900 1230.54033
E(xc) -723.92933 -724.28311 -724.11198 0.20804 -0.31365 -0.10050
Local -13696.97830-12753.43241-15528.38502 -1235.01794 848.28782 -2501.03500
n-local -65.16354 -61.88017 -63.67048 -0.55273 0.51727 -1.84132
augment 10.84396 10.14158 10.01398 -0.30133 1.37812 -0.00892
Kinetic 2746.61575 2742.17723 2723.84202 -2.78319 19.03715 6.79551
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.9274438 -10.5313217 -11.5209702 1.1321766 0.4732700 1.4384335
in kB -1.4112412 -1.8747828 -2.0509597 0.2015497 0.0842514 0.2560695
external PRESSURE = -1.7789946 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
-----------------------------------------------------------------------------------------------
0.101E+03 -.311E+02 -.107E+03 -.100E+03 0.297E+02 0.103E+03 -.116E+01 0.135E+01 0.327E+01 0.157E-03 -.331E-04 0.160E-03
0.602E+02 0.184E+03 0.274E+02 -.599E+02 -.181E+03 -.271E+02 -.353E+00 -.304E+01 -.297E+00 0.201E-03 -.121E-04 0.934E-04
0.156E+03 0.112E+03 0.254E+02 -.155E+03 -.110E+03 -.251E+02 -.168E+01 -.258E+01 -.239E+00 0.863E-04 0.272E-05 0.170E-04
-.141E+03 -.321E+02 -.103E+03 0.139E+03 0.324E+02 0.999E+02 0.240E+01 -.377E+00 0.262E+01 -.360E-04 0.560E-04 0.706E-04
0.663E+02 -.686E+02 -.110E+03 -.633E+02 0.687E+02 0.110E+03 -.317E+01 -.429E+00 0.507E+00 -.290E-03 0.110E-03 0.936E-04
0.519E+02 -.152E+03 -.621E+02 -.497E+02 0.150E+03 0.608E+02 -.212E+01 0.167E+01 0.123E+01 -.106E-03 -.102E-03 0.111E-03
0.872E+02 0.555E+02 -.874E+00 -.893E+02 -.572E+02 -.619E+00 0.222E+01 0.179E+01 0.153E+01 0.119E-03 -.625E-04 -.203E-04
0.119E+03 0.235E+02 -.206E+02 -.119E+03 -.264E+02 0.223E+02 0.120E+00 0.283E+01 -.172E+01 0.562E-04 -.117E-04 0.802E-04
-.149E+02 -.160E+03 0.237E+02 0.164E+02 0.162E+03 -.253E+02 -.149E+01 -.222E+01 0.150E+01 0.486E-03 -.313E-03 0.339E-03
-.481E+02 0.103E+03 0.786E+02 0.495E+02 -.103E+03 -.791E+02 -.114E+01 -.113E-01 0.706E+00 -.725E-03 0.131E-03 0.157E-03
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-.416E+02 -.922E+02 -.540E+02 0.400E+02 0.917E+02 0.567E+02 0.161E+01 0.447E+00 -.265E+01 -.861E-04 -.256E-04 0.321E-04
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0.483E+02 0.105E+03 0.906E+02 -.502E+02 -.105E+03 -.921E+02 0.182E+01 0.205E+00 0.134E+01 -.901E-03 0.453E-03 -.802E-04
0.692E+02 0.115E+03 -.101E+03 -.706E+02 -.115E+03 0.104E+03 0.137E+01 0.134E-01 -.245E+01 -.130E-03 0.138E-03 0.832E-03
-.802E+02 -.616E+02 0.264E+03 0.116E+03 0.581E+02 -.275E+03 -.359E+02 0.348E+01 0.107E+02 0.273E-03 -.114E-03 0.979E-04
0.842E+02 -.582E+02 -.105E+03 -.913E+02 0.556E+02 0.122E+03 0.691E+01 0.257E+01 -.176E+02 0.642E-03 -.173E-03 0.314E-03
0.682E+02 -.113E+03 0.243E+03 -.343E+02 0.105E+03 -.241E+03 -.340E+02 0.825E+01 -.186E+01 0.181E-03 -.147E-03 -.200E-04
0.238E+03 -.228E+03 -.528E+02 -.222E+03 0.261E+03 0.444E+02 -.159E+02 -.331E+02 0.837E+01 0.171E-03 -.769E-04 0.148E-03
-.286E+02 0.152E+02 0.292E+03 0.108E+02 -.432E+02 -.309E+03 0.177E+02 0.281E+02 0.170E+02 -.184E-03 0.997E-04 -.262E-03
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-.312E+03 -.176E+03 -.265E+02 0.338E+03 0.163E+03 0.298E+01 -.264E+02 0.137E+02 0.235E+02 -.163E-03 -.157E-03 0.646E-04
0.352E+01 0.569E+02 -.141E+02 -.395E+01 -.583E+02 0.152E+02 0.280E+00 0.135E+01 -.117E+01 -.236E-03 0.144E-03 0.443E-03
0.101E+03 0.419E+02 -.206E+03 -.997E+02 -.573E+02 0.209E+03 -.101E+01 0.154E+02 -.348E+01 0.548E-04 -.119E-03 -.153E-03
0.191E+02 -.135E+03 0.903E+02 -.358E+02 0.138E+03 -.101E+03 0.174E+02 -.332E+01 0.101E+02 -.644E-03 -.168E-03 0.118E-04
-.465E+02 0.132E+03 0.385E+00 0.453E+02 -.132E+03 0.273E+00 0.121E+01 0.672E+00 -.405E+00 -.302E-03 0.499E-03 0.580E-03
-.747E+02 0.814E+02 -.213E+03 0.620E+02 -.865E+02 0.218E+03 0.129E+02 0.524E+01 -.532E+01 -.204E-03 0.864E-04 0.377E-03
-.752E+02 0.185E+03 0.102E+03 0.611E+02 -.186E+03 -.108E+03 0.140E+02 0.125E+01 0.610E+01 0.140E-03 0.962E-04 0.137E-03
0.447E+02 0.278E+02 -.720E+02 -.463E+02 -.305E+02 0.762E+02 0.162E+01 0.269E+01 -.422E+01 0.349E-04 -.423E-05 0.544E-04
0.983E+01 -.739E+02 -.427E+02 -.869E+01 0.788E+02 0.444E+02 -.115E+01 -.485E+01 -.177E+01 0.365E-04 -.142E-04 0.445E-04
0.458E+02 -.475E+02 0.773E+02 -.520E+02 0.510E+02 -.813E+02 0.611E+01 -.347E+01 0.391E+01 0.673E-04 -.319E-04 0.108E-04
0.274E+02 0.634E+02 -.495E+02 -.281E+02 -.657E+02 0.543E+02 0.726E+00 0.231E+01 -.482E+01 0.551E-04 0.564E-05 0.390E-04
-.353E+02 0.603E+02 0.339E+02 0.400E+02 -.622E+02 -.359E+02 -.465E+01 0.191E+01 0.197E+01 0.501E-04 0.384E-05 0.265E-04
0.502E+02 0.583E+02 0.412E+02 -.540E+02 -.600E+02 -.445E+02 0.386E+01 0.170E+01 0.327E+01 0.387E-04 -.102E-04 0.510E-06
0.723E+02 0.142E+02 0.469E+02 -.762E+02 -.137E+02 -.505E+02 0.388E+01 -.564E+00 0.366E+01 0.324E-04 -.356E-06 0.486E-05
0.572E+02 0.405E+02 -.475E+02 -.595E+02 -.422E+02 0.520E+02 0.227E+01 0.177E+01 -.450E+01 0.244E-04 0.128E-04 0.125E-04
0.363E+01 0.678E+02 0.277E+02 -.391E+00 -.718E+02 -.294E+02 -.324E+01 0.395E+01 0.174E+01 0.192E-04 0.130E-04 0.350E-06
0.652E+02 -.597E+02 0.935E+02 -.699E+02 0.637E+02 -.992E+02 0.461E+01 -.396E+01 0.568E+01 0.142E-04 -.910E-05 -.335E-04
0.114E+03 0.438E+00 -.450E+02 -.121E+03 -.234E+01 0.484E+02 0.738E+01 0.188E+01 -.337E+01 0.464E-04 0.954E-06 0.214E-04
-.931E+01 -.347E+02 0.497E+02 0.103E+02 0.355E+02 -.526E+02 -.107E+01 -.879E+00 0.288E+01 0.153E-04 -.579E-04 0.811E-04
0.993E+01 -.630E+02 -.281E+02 -.997E+01 0.654E+02 0.300E+02 0.433E-01 -.244E+01 -.190E+01 0.295E-04 -.117E-03 0.249E-04
-.106E+02 0.385E+02 -.953E+01 0.121E+02 -.403E+02 0.111E+02 -.155E+01 0.192E+01 -.166E+01 -.187E-03 0.578E-04 -.104E-04
-.550E+01 0.252E+02 0.572E+02 0.562E+01 -.262E+02 -.603E+02 -.242E+00 0.826E+00 0.300E+01 -.988E-04 0.392E-04 0.516E-04
0.273E+02 0.603E+02 -.209E+01 -.292E+02 -.623E+02 0.883E+00 0.193E+01 0.204E+01 0.127E+01 0.425E-04 0.121E-03 0.604E-04
-.153E+02 0.439E+02 -.326E+02 0.178E+02 -.454E+02 0.338E+02 -.249E+01 0.144E+01 -.121E+01 -.146E-03 0.120E-03 -.406E-04
0.868E+02 -.194E+02 -.262E+02 -.935E+02 0.216E+02 0.250E+02 0.672E+01 -.227E+01 0.118E+01 0.318E-03 -.102E-03 0.325E-04
-.179E+02 -.437E+02 -.790E+02 0.213E+02 0.480E+02 0.837E+02 -.339E+01 -.426E+01 -.470E+01 -.149E-03 -.185E-03 -.245E-03
-.463E+02 -.318E+02 0.607E+02 0.513E+02 0.332E+02 -.641E+02 -.558E+01 -.142E+01 0.359E+01 -.133E-03 -.141E-04 0.117E-04
0.543E+01 -.564E+02 -.606E+02 -.487E+01 0.596E+02 0.671E+02 -.560E+00 -.308E+01 -.642E+01 -.118E-03 -.575E-04 -.433E-04
-.208E+02 -.109E+02 -.860E+02 0.202E+02 0.110E+02 0.913E+02 0.795E+00 -.311E-01 -.521E+01 -.234E-04 0.167E-04 0.437E-04
-.956E+02 0.157E+02 -.753E+01 0.101E+03 -.174E+02 0.675E+01 -.495E+01 0.180E+01 0.838E+00 -.649E-06 0.810E-05 0.218E-05
-.383E+02 -.615E+02 0.778E+02 0.413E+02 0.681E+02 -.809E+02 -.312E+01 -.665E+01 0.315E+01 -.518E-04 -.562E-04 -.206E-04
0.121E+02 -.729E+01 -.841E+02 -.121E+02 0.654E+01 0.894E+02 0.164E+00 0.824E+00 -.532E+01 -.657E-04 0.245E-04 0.723E-04
0.350E+02 0.286E+02 0.148E+01 -.380E+02 -.328E+02 -.362E+01 0.258E+01 0.419E+01 0.226E+01 -.111E-03 0.220E-04 -.294E-05
0.416E+02 -.654E+02 -.863E+01 -.443E+02 0.700E+02 0.745E+01 0.253E+01 -.459E+01 0.121E+01 -.816E-04 0.267E-04 0.120E-04
0.107E+02 -.824E+02 0.141E+02 -.109E+02 0.873E+02 -.162E+02 0.174E+00 -.492E+01 0.213E+01 -.235E-04 -.650E-04 0.339E-04
0.366E+01 -.362E+02 -.735E+02 -.342E+01 0.368E+02 0.788E+02 -.231E+00 -.567E+00 -.532E+01 -.254E-04 -.240E-04 0.283E-04
0.616E+02 -.159E+02 -.181E+00 -.664E+02 0.136E+02 -.917E+00 0.476E+01 0.230E+01 0.109E+01 -.122E-04 -.127E-04 0.263E-04
-.349E+02 -.894E+02 0.872E+02 0.368E+02 0.957E+02 -.923E+02 -.193E+01 -.630E+01 0.505E+01 -.110E-04 -.217E-04 -.433E-04
-.377E+02 -.903E+02 -.717E+02 0.380E+02 0.963E+02 0.775E+02 -.321E+00 -.600E+01 -.575E+01 -.178E-04 -.255E-04 0.327E-04
-.476E+02 0.152E+02 0.519E+02 0.483E+02 -.153E+02 -.547E+02 -.699E+00 0.138E+00 0.296E+01 0.744E-04 0.103E-03 -.612E-04
-.726E+02 0.261E+02 -.192E+02 0.751E+02 -.270E+02 0.209E+02 -.245E+01 0.824E+00 -.171E+01 0.753E-04 0.290E-04 0.569E-04
0.361E+02 0.457E+02 0.568E+00 -.387E+02 -.471E+02 0.413E+00 0.263E+01 0.133E+01 -.979E+00 -.234E-03 0.174E-04 0.415E-04
0.546E+01 0.232E+01 0.536E+02 -.599E+01 -.585E+00 -.560E+02 0.541E+00 -.178E+01 0.247E+01 -.142E-03 0.149E-03 -.882E-04
0.340E+02 -.159E+01 -.299E+02 -.363E+02 0.362E+01 0.301E+02 0.233E+01 -.202E+01 -.226E+00 -.831E-04 0.455E-04 0.741E-04
0.170E+02 0.585E+02 -.255E+02 -.180E+02 -.613E+02 0.258E+02 0.109E+01 0.285E+01 -.381E+00 -.525E-04 0.206E-04 0.818E-04
-.291E+02 -.574E+02 -.565E+02 0.303E+02 0.642E+02 0.583E+02 -.125E+01 -.685E+01 -.174E+01 -.596E-04 -.144E-03 0.158E-05
-.767E+02 0.577E+02 -.459E+02 0.822E+02 -.618E+02 0.474E+02 -.563E+01 0.413E+01 -.155E+01 -.154E-03 0.123E-03 -.407E-06
-.711E+02 0.118E+02 0.650E+02 0.763E+02 -.102E+02 -.698E+02 -.517E+01 -.157E+01 0.477E+01 0.327E-03 0.112E-03 -.280E-03
-.358E+02 0.839E+02 -.327E+02 0.378E+02 -.894E+02 0.371E+02 -.195E+01 0.542E+01 -.433E+01 0.120E-03 -.314E-03 0.272E-03
-----------------------------------------------------------------------------------------------
0.341E+02 -.538E+02 -.323E+02 -.334E-12 -.568E-13 0.497E-13 -.341E+02 0.538E+02 0.323E+02 -.194E-02 0.168E-02 0.399E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.48058 10.53435 4.90984 -0.018917 -0.003413 -0.009583
8.04108 7.92896 4.18404 -0.014183 -0.009264 -0.001168
4.13312 9.10886 3.42986 -0.004097 -0.003895 -0.006299
19.38653 12.79933 7.27695 0.104904 -0.020365 0.016601
16.56919 11.65515 7.43319 -0.182353 -0.277656 -0.104801
17.82733 15.52354 7.27247 0.021513 -0.016789 -0.015899
8.09522 9.79249 4.28315 0.066766 0.023542 0.038665
5.08009 10.70233 3.69673 0.001286 -0.004245 0.008079
10.83474 10.78347 5.42387 -0.034222 0.011372 -0.047133
13.44776 9.46553 5.35803 0.193943 0.108296 0.197373
11.26434 8.43041 7.30304 0.003001 -0.037244 -0.136092
18.21330 11.52405 6.59986 0.020067 0.050626 -0.120059
19.26438 14.52304 6.59897 0.010925 -0.007701 0.009206
19.05580 8.44763 6.50886 0.030560 -0.038863 -0.150436
17.10656 6.42429 5.45283 -0.094345 -0.024435 -0.190891
16.94770 7.34392 8.37939 -0.007556 -0.136982 -0.167687
8.47224 10.44174 2.81016 -0.001328 -0.010219 -0.006428
9.28954 10.21177 5.34867 -0.126604 -0.007773 -0.010248
5.81532 11.22915 2.28669 -0.008675 -0.006981 0.004077
4.01712 11.91820 4.10845 0.001795 0.034965 -0.008183
18.03391 11.68411 4.95571 0.020334 0.029978 0.121151
18.76449 10.00974 6.92002 0.087720 -0.009695 0.057914
19.14105 14.29530 4.94316 0.012406 0.028206 0.005019
20.68412 15.35737 6.83585 0.053251 0.098396 -0.016882
11.85596 9.50647 6.04484 -0.141167 -0.073081 -0.003716
10.39320 9.18984 8.58272 -0.008713 0.005750 -0.021271
13.93644 11.13349 5.33312 0.721000 -0.078064 -0.220049
17.68931 7.40767 6.77364 0.035006 0.135578 0.254555
18.01119 7.71787 9.66945 0.142156 0.045798 0.139451
18.15006 5.16674 4.88229 -0.051645 0.076520 0.016503
6.13292 9.96290 5.78754 -0.000756 0.002630 0.006011
6.71847 11.55113 5.27049 -0.002458 -0.005242 -0.004755
7.71169 10.85859 2.35384 -0.005705 -0.003630 -0.005414
7.88462 7.46687 5.16987 -0.003634 0.001378 0.014745
8.99159 7.54662 3.78240 0.005038 0.002755 -0.004516
7.23704 7.59050 3.51279 -0.000127 -0.012408 -0.004440
3.33688 9.23546 2.68004 0.004336 -0.004864 -0.000726
3.66616 8.75749 4.36393 0.003548 0.004613 -0.008529
4.80243 8.30982 3.07700 -0.005309 -0.002922 -0.005008
5.25703 11.68426 1.63719 -0.010802 0.012760 -0.016495
3.16587 11.67063 4.49789 -0.025724 -0.020839 0.013484
11.32772 11.17883 4.07820 -0.061140 -0.005128 -0.024193
10.81120 11.95664 6.34618 0.006410 -0.009614 0.003108
14.23777 8.49197 6.19769 -0.025862 0.123703 -0.124665
13.55453 9.06068 3.93217 -0.115756 -0.162143 -0.120410
10.32352 7.44433 6.69429 0.001357 -0.005711 0.058373
12.45904 7.75137 7.88090 -0.021946 0.014243 0.007123
9.44719 9.52331 8.41031 -0.004061 -0.004209 0.003981
10.87331 9.80418 9.23600 0.012162 0.011261 0.018885
14.79820 11.34064 4.79580 -0.507784 -0.018831 0.206545
14.02930 11.56153 6.25335 0.002074 0.117547 0.047146
19.21595 12.81388 8.36691 0.142117 0.046652 0.019832
20.41043 12.43473 7.09713 0.115474 0.091690 0.058826
18.42561 12.50802 4.59219 -0.063992 -0.047072 0.064770
16.55033 11.49390 8.52072 0.151068 0.071694 -0.045516
16.04080 10.80977 6.96919 -0.420384 0.056197 0.113892
16.05452 12.59257 7.18435 -0.087024 -0.007105 0.029114
17.80415 16.53298 6.83195 0.008663 -0.016540 0.000965
17.89006 15.63580 8.36681 0.011974 -0.004573 -0.012746
16.86235 15.04441 7.04771 0.018220 -0.011549 -0.007995
19.36737 15.04700 4.37268 -0.001951 -0.002928 -0.010419
20.69264 16.05146 7.51144 0.009131 0.028794 0.007620
19.39522 8.35247 5.05098 -0.002376 -0.021002 0.072271
20.23156 8.04561 7.32872 0.023600 -0.059839 0.016480
15.85172 5.78667 5.94394 0.006285 -0.009059 0.002425
16.85912 7.28464 4.25723 0.010679 -0.036529 0.040819
15.83394 8.32937 8.48558 -0.008046 0.016288 -0.018827
16.43361 5.95054 8.55214 0.020594 0.053133 -0.009534
18.19842 8.68982 9.90540 -0.003046 -0.048035 -0.001714
18.81969 7.13508 9.87862 -0.054970 0.043626 -0.019956
18.88897 5.39169 4.22125 0.024793 0.003239 -0.027525
18.43576 4.41110 5.49845 0.022499 -0.064795 0.035200
-----------------------------------------------------------------------------------
total drift: -0.017539 -0.027276 0.000588
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.3358762899 eV
energy without entropy= -383.3869229943 energy(sigma->0) = -383.35289186
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.493 0.013 2.178
2 0.672 1.505 0.017 2.194
3 0.672 1.504 0.017 2.192
4 0.673 1.503 0.013 2.189
5 0.673 1.515 0.017 2.206
6 0.671 1.503 0.017 2.191
7 0.667 0.960 0.333 1.961
8 0.672 0.959 0.318 1.950
9 0.679 0.962 0.267 1.908
10 0.682 0.987 0.237 1.905
11 0.679 0.981 0.234 1.894
12 0.668 0.973 0.343 1.984
13 0.672 0.960 0.319 1.952
14 0.673 0.965 0.275 1.914
15 0.679 0.982 0.237 1.898
16 0.680 0.979 0.236 1.895
17 1.244 2.950 0.010 4.204
18 1.236 2.971 0.005 4.212
19 1.242 2.953 0.010 4.205
20 1.245 2.945 0.010 4.200
21 1.244 2.945 0.010 4.199
22 1.234 2.982 0.004 4.220
23 1.242 2.952 0.010 4.204
24 1.245 2.946 0.010 4.201
25 0.974 2.198 0.006 3.178
26 0.964 2.234 0.014 3.212
27 0.975 2.207 0.015 3.197
28 0.975 2.194 0.006 3.174
29 0.961 2.243 0.014 3.218
30 0.965 2.232 0.014 3.211
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 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.164
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 0.150 0.001 0.000 0.151
45 0.152 0.001 0.000 0.153
46 0.152 0.001 0.000 0.152
47 0.151 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 0.156 0.004 0.000 0.160
51 0.162 0.004 0.000 0.166
52 0.159 0.002 0.000 0.162
53 0.159 0.002 0.000 0.161
54 0.148 0.006 0.000 0.154
55 0.161 0.002 0.000 0.164
56 0.161 0.002 0.000 0.164
57 0.163 0.002 0.000 0.165
58 0.161 0.002 0.000 0.163
59 0.161 0.002 0.000 0.163
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 0.151 0.001 0.000 0.152
64 0.153 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 0.151 0.001 0.000 0.152
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 0.162 0.004 0.000 0.166
--------------------------------------------------
tot 33.12 55.79 3.04 91.95
total amount of memory used by VASP MPI-rank0 563015. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7983. 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): 715.275
User time (sec): 638.266
System time (sec): 77.009
Elapsed time (sec): 716.341
Maximum memory used (kb): 1303432.
Average memory used (kb): N/A
Minor page faults: 393687
Major page faults: 0
Voluntary context switches: 12824