./iterations/neb0_image04_iter2_OUTCAR.out output for 3: 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
running
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.28 22:40:54
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.11 0.73 0.75 0.32
NPAR = 3
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.210 0.528 0.318- 31 1.10 32 1.10 8 1.86 7 1.89
2 0.262 0.398 0.269- 34 1.10 35 1.10 36 1.10 7 1.87
3 0.132 0.457 0.219- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.650 0.638 0.495- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.553 0.580 0.496- 55 1.10 56 1.10 57 1.10 12 1.87
6 0.600 0.775 0.494- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.264 0.491 0.276- 17 1.65 18 1.65 2 1.87 1 1.89
8 0.164 0.536 0.237- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.356 0.540 0.352- 42 1.49 43 1.49 18 1.65 25 1.75
10 0.445 0.476 0.353- 45 1.49 44 1.50 27 1.73 25 1.74
11 0.370 0.423 0.477- 47 1.49 46 1.49 26 1.73 25 1.76
12 0.610 0.574 0.447- 22 1.65 21 1.65 5 1.87 4 1.88
13 0.648 0.725 0.450- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.641 0.422 0.443- 64 1.49 63 1.50 22 1.64 28 1.74
15 0.576 0.320 0.373- 66 1.49 65 1.49 30 1.73 28 1.75
16 0.571 0.366 0.568- 68 1.49 67 1.49 29 1.72 28 1.76
17 0.277 0.524 0.179- 33 0.98 7 1.65
18 0.304 0.511 0.347- 9 1.65 7 1.65
19 0.188 0.562 0.143- 40 0.97 8 1.68
20 0.128 0.597 0.264- 41 0.97 8 1.67
21 0.608 0.582 0.337- 54 0.98 12 1.65
22 0.630 0.499 0.471- 14 1.64 12 1.65
23 0.643 0.714 0.339- 61 0.97 13 1.68
24 0.695 0.766 0.465- 62 0.97 13 1.67
25 0.390 0.477 0.394- 10 1.74 9 1.75 11 1.76
26 0.341 0.461 0.562- 48 1.02 49 1.02 11 1.73
27 0.467 0.555 0.359- 51 1.02 50 1.02 10 1.73
28 0.595 0.369 0.461- 14 1.74 15 1.75 16 1.76
29 0.606 0.385 0.655- 69 1.02 70 1.02 16 1.72
30 0.611 0.258 0.335- 71 1.02 72 1.02 15 1.73
31 0.199 0.499 0.377- 1 1.10
32 0.218 0.579 0.342- 1 1.10
33 0.251 0.544 0.148- 17 0.98
34 0.257 0.375 0.335- 2 1.10
35 0.294 0.379 0.243- 2 1.10
36 0.235 0.380 0.225- 2 1.10
37 0.105 0.463 0.169- 3 1.10
38 0.116 0.439 0.282- 3 1.10
39 0.154 0.417 0.196- 3 1.10
40 0.170 0.585 0.100- 19 0.97
41 0.100 0.585 0.290- 20 0.97
42 0.372 0.560 0.262- 9 1.49
43 0.355 0.599 0.414- 9 1.49
44 0.469 0.423 0.406- 10 1.50
45 0.447 0.458 0.256- 10 1.49
46 0.339 0.374 0.437- 11 1.49
47 0.409 0.389 0.516- 11 1.49
48 0.309 0.477 0.551- 26 1.02
49 0.357 0.491 0.606- 26 1.02
50 0.490 0.570 0.313- 27 1.02
51 0.473 0.577 0.419- 27 1.02
52 0.646 0.640 0.568- 4 1.10
53 0.684 0.619 0.482- 4 1.10
54 0.620 0.625 0.315- 21 0.98
55 0.554 0.570 0.568- 5 1.10
56 0.531 0.543 0.464- 5 1.10
57 0.539 0.630 0.485- 5 1.10
58 0.599 0.826 0.465- 6 1.10
59 0.602 0.781 0.567- 6 1.10
60 0.568 0.751 0.479- 6 1.10
61 0.651 0.751 0.301- 23 0.97
62 0.696 0.801 0.510- 24 0.97
63 0.652 0.417 0.346- 14 1.50
64 0.680 0.401 0.498- 14 1.49
65 0.534 0.288 0.405- 15 1.49
66 0.568 0.363 0.293- 15 1.49
67 0.534 0.416 0.574- 16 1.49
68 0.554 0.297 0.579- 16 1.49
69 0.613 0.433 0.669- 29 1.02
70 0.633 0.356 0.668- 29 1.02
71 0.636 0.269 0.291- 30 1.02
72 0.620 0.220 0.377- 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)
0.210250760 0.527747530 0.318202500
0.262216330 0.397584490 0.269341760
0.132018040 0.456545040 0.219451740
0.649946040 0.638056390 0.494502970
0.553355270 0.580359120 0.495601700
0.600003530 0.775144640 0.494350090
0.264191620 0.490782120 0.276352050
0.163544790 0.536272740 0.237232160
0.355635100 0.539960660 0.352418460
0.444828040 0.475528360 0.353218930
0.369995430 0.422866050 0.476853400
0.610454400 0.574215500 0.446570190
0.647578690 0.724693240 0.449635490
0.640765860 0.421598640 0.442948750
0.575872780 0.320207670 0.372556290
0.570776160 0.366111880 0.567590000
0.276815350 0.523995270 0.178611960
0.304136100 0.511049690 0.347370820
0.188048280 0.562065580 0.142928270
0.128199480 0.597440050 0.264061850
0.608186850 0.582494350 0.336921270
0.630138930 0.499458030 0.470839200
0.643258040 0.713960510 0.339183750
0.695224140 0.766049720 0.465311780
0.390381780 0.477052950 0.394053310
0.340882440 0.460699910 0.562259250
0.466797940 0.555259630 0.359402620
0.595429710 0.369403150 0.461063190
0.605969670 0.384861580 0.654518850
0.610924200 0.257510990 0.335295170
0.198632270 0.499154800 0.376709330
0.218064710 0.578586220 0.342404550
0.251233320 0.543982350 0.147870980
0.257060800 0.374650340 0.335229630
0.293942330 0.378611890 0.242544410
0.235440540 0.380488200 0.224629400
0.105495820 0.462706000 0.169403000
0.116485190 0.438779750 0.281622380
0.154425800 0.416746150 0.195825220
0.169570780 0.585177170 0.099688030
0.099822610 0.585062930 0.290169540
0.372033640 0.559948220 0.262484510
0.354503950 0.598845180 0.413508610
0.468839980 0.423099220 0.405837030
0.446929870 0.458202390 0.256403070
0.338510230 0.373696710 0.436594330
0.409462860 0.388631750 0.516170040
0.309259280 0.477159740 0.551325810
0.356906110 0.491064080 0.606291500
0.489660390 0.570176610 0.313346240
0.472616480 0.577386580 0.419365020
0.645806380 0.639596830 0.567578870
0.684006590 0.619232040 0.482043080
0.620487150 0.624857670 0.315118890
0.553534520 0.570385960 0.567743530
0.531276780 0.543414600 0.463822960
0.538932900 0.630334900 0.484779760
0.599257500 0.825582930 0.464978450
0.602068160 0.780668790 0.567281250
0.567941580 0.750976600 0.479149830
0.651309640 0.751335850 0.301230550
0.695553810 0.801100080 0.509928070
0.652311970 0.416533000 0.346216930
0.679943110 0.401213260 0.497732450
0.534103770 0.288171830 0.405446440
0.567717040 0.363056900 0.292978750
0.533587160 0.415501750 0.573749020
0.553553600 0.296709550 0.579275230
0.612555700 0.433452620 0.669481560
0.632983550 0.355752520 0.667608550
0.635543990 0.268560540 0.291047690
0.620480240 0.219732970 0.376545870
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)
0.21025076 0.52774753 0.31820250
0.26221633 0.39758449 0.26934176
0.13201804 0.45654504 0.21945174
0.64994604 0.63805639 0.49450297
0.55335527 0.58035912 0.49560170
0.60000353 0.77514464 0.49435009
0.26419162 0.49078212 0.27635205
0.16354479 0.53627274 0.23723216
0.35563510 0.53996066 0.35241846
0.44482804 0.47552836 0.35321893
0.36999543 0.42286605 0.47685340
0.61045440 0.57421550 0.44657019
0.64757869 0.72469324 0.44963549
0.64076586 0.42159864 0.44294875
0.57587278 0.32020767 0.37255629
0.57077616 0.36611188 0.56759000
0.27681535 0.52399527 0.17861196
0.30413610 0.51104969 0.34737082
0.18804828 0.56206558 0.14292827
0.12819948 0.59744005 0.26406185
0.60818685 0.58249435 0.33692127
0.63013893 0.49945803 0.47083920
0.64325804 0.71396051 0.33918375
0.69522414 0.76604972 0.46531178
0.39038178 0.47705295 0.39405331
0.34088244 0.46069991 0.56225925
0.46679794 0.55525963 0.35940262
0.59542971 0.36940315 0.46106319
0.60596967 0.38486158 0.65451885
0.61092420 0.25751099 0.33529517
0.19863227 0.49915480 0.37670933
0.21806471 0.57858622 0.34240455
0.25123332 0.54398235 0.14787098
0.25706080 0.37465034 0.33522963
0.29394233 0.37861189 0.24254441
0.23544054 0.38048820 0.22462940
0.10549582 0.46270600 0.16940300
0.11648519 0.43877975 0.28162238
0.15442580 0.41674615 0.19582522
0.16957078 0.58517717 0.09968803
0.09982261 0.58506293 0.29016954
0.37203364 0.55994822 0.26248451
0.35450395 0.59884518 0.41350861
0.46883998 0.42309922 0.40583703
0.44692987 0.45820239 0.25640307
0.33851023 0.37369671 0.43659433
0.40946286 0.38863175 0.51617004
0.30925928 0.47715974 0.55132581
0.35690611 0.49106408 0.60629150
0.48966039 0.57017661 0.31334624
0.47261648 0.57738658 0.41936502
0.64580638 0.63959683 0.56757887
0.68400659 0.61923204 0.48204308
0.62048715 0.62485767 0.31511889
0.55353452 0.57038596 0.56774353
0.53127678 0.54341460 0.46382296
0.53893290 0.63033490 0.48477976
0.59925750 0.82558293 0.46497845
0.60206816 0.78066879 0.56728125
0.56794158 0.75097660 0.47914983
0.65130964 0.75133585 0.30123055
0.69555381 0.80110008 0.50992807
0.65231197 0.41653300 0.34621693
0.67994311 0.40121326 0.49773245
0.53410377 0.28817183 0.40544644
0.56771704 0.36305690 0.29297875
0.53358716 0.41550175 0.57374902
0.55355360 0.29670955 0.57927523
0.61255570 0.43345262 0.66948156
0.63298355 0.35575252 0.66760855
0.63554399 0.26856054 0.29104769
0.62048024 0.21973297 0.37654587
position of ions in cartesian coordinates (Angst):
6.30752280 10.55495060 4.77303750
7.86648990 7.95168980 4.04012640
3.96054120 9.13090080 3.29177610
19.49838120 12.76112780 7.41754455
16.60065810 11.60718240 7.43402550
18.00010590 15.50289280 7.41525135
7.92574860 9.81564240 4.14528075
4.90634370 10.72545480 3.55848240
10.66905300 10.79921320 5.28627690
13.34484120 9.51056720 5.29828395
11.09986290 8.45732100 7.15280100
18.31363200 11.48431000 6.69855285
19.42736070 14.49386480 6.74453235
19.22297580 8.43197280 6.64423125
17.27618340 6.40415340 5.58834435
17.12328480 7.32223760 8.51385000
8.30446050 10.47990540 2.67917940
9.12408300 10.22099380 5.21056230
5.64144840 11.24131160 2.14392405
3.84598440 11.94880100 3.96092775
18.24560550 11.64988700 5.05381905
18.90416790 9.98916060 7.06258800
19.29774120 14.27921020 5.08775625
20.85672420 15.32099440 6.97967670
11.71145340 9.54105900 5.91079965
10.22647320 9.21399820 8.43388875
14.00393820 11.10519260 5.39103930
17.86289130 7.38806300 6.91594785
18.17909010 7.69723160 9.81778275
18.32772600 5.15021980 5.02942755
5.95896810 9.98309600 5.65063995
6.54194130 11.57172440 5.13606825
7.53699960 10.87964700 2.21806470
7.71182400 7.49300680 5.02844445
8.81826990 7.57223780 3.63816615
7.06321620 7.60976400 3.36944100
3.16487460 9.25412000 2.54104500
3.49455570 8.77559500 4.22433570
4.63277400 8.33492300 2.93737830
5.08712340 11.70354340 1.49532045
2.99467830 11.70125860 4.35254310
11.16100920 11.19896440 3.93726765
10.63511850 11.97690360 6.20262915
14.06519940 8.46198440 6.08755545
13.40789610 9.16404780 3.84604605
10.15530690 7.47393420 6.54891495
12.28388580 7.77263500 7.74255060
9.27777840 9.54319480 8.26988715
10.70718330 9.82128160 9.09437250
14.68981170 11.40353220 4.70019360
14.17849440 11.54773160 6.29047530
19.37419140 12.79193660 8.51368305
20.52019770 12.38464080 7.23064620
18.61461450 12.49715340 4.72678335
16.60603560 11.40771920 8.51615295
15.93830340 10.86829200 6.95734440
16.16798700 12.60669800 7.27169640
17.97772500 16.51165860 6.97467675
18.06204480 15.61337580 8.50921875
17.03824740 15.01953200 7.18724745
19.53928920 15.02671700 4.51845825
20.86661430 16.02200160 7.64892105
19.56935910 8.33066000 5.19325395
20.39829330 8.02426520 7.46598675
16.02311310 5.76343660 6.08169660
17.03151120 7.26113800 4.39468125
16.00761480 8.31003500 8.60623530
16.60660800 5.93419100 8.68912845
18.37667100 8.66905240 10.04222340
18.98950650 7.11505040 10.01412825
19.06631970 5.37121080 4.36571535
18.61440720 4.39465940 5.64818805
--------------------------------------------------------------------------------------------------------
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 563008. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7976. 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 2383
Maximum index for augmentation-charges 1428 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.085
Maximum number of real-space cells 2x 3x 4
Maximum number of reciprocal cells 4x 3x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 330
total energy-change (2. order) : 0.1449463E+04 (-0.4419886E+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 = 14403.61257201
-Hartree energ DENC = -19921.75338601
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.93474356
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.00970534
eigenvalues EBANDS = -1102.19077496
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1449.46281213 eV
energy without entropy = 1449.45310679 energy(sigma->0) = 1449.45957701
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 435
total energy-change (2. order) :-0.1224066E+04 (-0.1149589E+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 = 14403.61257201
-Hartree energ DENC = -19921.75338601
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.93474356
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05500458
eigenvalues EBANDS = -2326.30172621
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 225.39716012 eV
energy without entropy = 225.34215554 energy(sigma->0) = 225.37882526
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5876661E+03 (-0.5843182E+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 = 14403.61257201
-Hartree energ DENC = -19921.75338601
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.93474356
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02186851
eigenvalues EBANDS = -2913.93464985
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -362.26889959 eV
energy without entropy = -362.29076811 energy(sigma->0) = -362.27618910
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7098878E+02 (-0.7073612E+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 = 14403.61257201
-Hartree energ DENC = -19921.75338601
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.93474356
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03927018
eigenvalues EBANDS = -2984.94082809
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.25767617 eV
energy without entropy = -433.29694634 energy(sigma->0) = -433.27076622
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1597135E+01 (-0.1594479E+01)
number of electron 184.0000106 magnetization
augmentation part 8.2840457 magnetization
Broyden mixing:
rms(total) = 0.42588E+01 rms(broyden)= 0.42564E+01
rms(prec ) = 0.44187E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14403.61257201
-Hartree energ DENC = -19921.75338601
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.93474356
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03951259
eigenvalues EBANDS = -2986.53820532
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.85481099 eV
energy without entropy = -434.89432358 energy(sigma->0) = -434.86798185
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4584721E+02 (-0.1475586E+02)
number of electron 184.0000088 magnetization
augmentation part 6.3915884 magnetization
Broyden mixing:
rms(total) = 0.20790E+01 rms(broyden)= 0.20783E+01
rms(prec ) = 0.21174E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1511
1.1511
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14403.61257201
-Hartree energ DENC = -20349.94865232
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.20599125
PAW double counting = 10119.75692627 -9974.26166846
entropy T*S EENTRO = 0.04948899
eigenvalues EBANDS = -2532.66396003
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.00759669 eV
energy without entropy = -389.05708568 energy(sigma->0) = -389.02409302
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3444118E+01 (-0.1354092E+01)
number of electron 184.0000086 magnetization
augmentation part 6.1001771 magnetization
Broyden mixing:
rms(total) = 0.10398E+01 rms(broyden)= 0.10395E+01
rms(prec ) = 0.10650E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2865
1.2865 1.2865
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14403.61257201
-Hartree energ DENC = -20492.80454458
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.39376414
PAW double counting = 15011.00421967 -14866.22955273
entropy T*S EENTRO = 0.02836265
eigenvalues EBANDS = -2393.81000573
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.56347896 eV
energy without entropy = -385.59184161 energy(sigma->0) = -385.57293318
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1460011E+01 (-0.2248326E+00)
number of electron 184.0000087 magnetization
augmentation part 6.1955613 magnetization
Broyden mixing:
rms(total) = 0.43538E+00 rms(broyden)= 0.43531E+00
rms(prec ) = 0.45469E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4726
2.2706 1.0736 1.0736
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14403.61257201
-Hartree energ DENC = -20566.16985296
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.36238217
PAW double counting = 17222.72812561 -17078.16482748
entropy T*S EENTRO = 0.03544439
eigenvalues EBANDS = -2322.74901723
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.10346788 eV
energy without entropy = -384.13891228 energy(sigma->0) = -384.11528268
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.5411605E+00 (-0.1652480E+00)
number of electron 184.0000087 magnetization
augmentation part 6.1683661 magnetization
Broyden mixing:
rms(total) = 0.13109E+00 rms(broyden)= 0.13094E+00
rms(prec ) = 0.14932E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3165
2.2881 1.1085 0.9346 0.9346
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14403.61257201
-Hartree energ DENC = -20648.81495536
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.53929956
PAW double counting = 18912.34249286 -18768.08663042
entropy T*S EENTRO = 0.01856761
eigenvalues EBANDS = -2243.41535920
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.56230735 eV
energy without entropy = -383.58087496 energy(sigma->0) = -383.56849655
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.7956105E-01 (-0.1710407E-01)
number of electron 184.0000087 magnetization
augmentation part 6.1596822 magnetization
Broyden mixing:
rms(total) = 0.91787E-01 rms(broyden)= 0.91730E-01
rms(prec ) = 0.10842E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2756
2.2925 1.1707 0.9853 0.9647 0.9647
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14403.61257201
-Hartree energ DENC = -20665.94993385
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.98067075
PAW double counting = 18974.61823120 -18830.33239744
entropy T*S EENTRO = 0.03613299
eigenvalues EBANDS = -2226.68972757
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48274630 eV
energy without entropy = -383.51887930 energy(sigma->0) = -383.49479064
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3338365E-01 (-0.8936874E-02)
number of electron 184.0000086 magnetization
augmentation part 6.1574446 magnetization
Broyden mixing:
rms(total) = 0.67221E-01 rms(broyden)= 0.67089E-01
rms(prec ) = 0.82576E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2464
2.1622 1.6752 1.0509 1.0509 0.7697 0.7697
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14403.61257201
-Hartree energ DENC = -20679.89905034
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.25579222
PAW double counting = 18994.10712482 -18849.77717651
entropy T*S EENTRO = 0.04367835
eigenvalues EBANDS = -2213.03400880
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44936265 eV
energy without entropy = -383.49304101 energy(sigma->0) = -383.46392210
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.1742183E-01 (-0.1978564E-02)
number of electron 184.0000087 magnetization
augmentation part 6.1539788 magnetization
Broyden mixing:
rms(total) = 0.67413E-01 rms(broyden)= 0.67202E-01
rms(prec ) = 0.81230E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1735
2.1901 1.6932 1.0024 1.0024 0.9645 0.9645 0.3975
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14403.61257201
-Hartree energ DENC = -20694.55739154
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.50341893
PAW double counting = 18974.44236873 -18830.06608509
entropy T*S EENTRO = 0.04601346
eigenvalues EBANDS = -2198.65454292
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43194082 eV
energy without entropy = -383.47795428 energy(sigma->0) = -383.44727864
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.6768242E-02 (-0.1046794E-01)
number of electron 184.0000086 magnetization
augmentation part 6.1507151 magnetization
Broyden mixing:
rms(total) = 0.69525E-01 rms(broyden)= 0.69296E-01
rms(prec ) = 0.82724E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1873
2.3053 2.3053 1.1405 1.1405 0.9415 0.6995 0.6995 0.2662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14403.61257201
-Hartree energ DENC = -20702.52512207
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.64981888
PAW double counting = 18977.68344556 -18833.29382169
entropy T*S EENTRO = 0.04619044
eigenvalues EBANDS = -2190.83996131
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42517258 eV
energy without entropy = -383.47136302 energy(sigma->0) = -383.44056939
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.8204055E-02 (-0.9405371E-02)
number of electron 184.0000086 magnetization
augmentation part 6.1531008 magnetization
Broyden mixing:
rms(total) = 0.66290E-01 rms(broyden)= 0.65976E-01
rms(prec ) = 0.75350E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2114
2.6659 2.6659 1.0899 1.0899 0.9374 0.9056 0.9056 0.3763 0.2661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14403.61257201
-Hartree energ DENC = -20717.45409790
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.86703401
PAW double counting = 18958.47150685 -18814.04178565
entropy T*S EENTRO = 0.04785094
eigenvalues EBANDS = -2176.16175438
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41696852 eV
energy without entropy = -383.46481946 energy(sigma->0) = -383.43291883
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.5750979E-02 (-0.2504808E-02)
number of electron 184.0000087 magnetization
augmentation part 6.1508452 magnetization
Broyden mixing:
rms(total) = 0.26895E-01 rms(broyden)= 0.26723E-01
rms(prec ) = 0.34098E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2139
3.2369 2.5185 0.9358 0.9358 1.0656 1.0656 1.0174 0.7295 0.3171 0.3171
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14403.61257201
-Hartree energ DENC = -20730.59187088
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.05347707
PAW double counting = 18939.04631678 -18794.59331977
entropy T*S EENTRO = 0.04704738
eigenvalues EBANDS = -2163.22714573
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41121754 eV
energy without entropy = -383.45826493 energy(sigma->0) = -383.42690000
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.4957225E-02 (-0.6921207E-03)
number of electron 184.0000087 magnetization
augmentation part 6.1490591 magnetization
Broyden mixing:
rms(total) = 0.14832E-01 rms(broyden)= 0.14802E-01
rms(prec ) = 0.20503E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2471
3.5324 2.4814 1.2833 1.2833 0.8950 0.8950 0.9863 0.9863 0.7435 0.3250
0.3060
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14403.61257201
-Hartree energ DENC = -20739.44458343
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15467869
PAW double counting = 18925.52637201 -18781.06528102
entropy T*S EENTRO = 0.04762525
eigenvalues EBANDS = -2154.48926387
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41617477 eV
energy without entropy = -383.46380002 energy(sigma->0) = -383.43204985
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1149449E-01 (-0.8575505E-03)
number of electron 184.0000086 magnetization
augmentation part 6.1477096 magnetization
Broyden mixing:
rms(total) = 0.27189E-01 rms(broyden)= 0.27088E-01
rms(prec ) = 0.30916E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2160
3.6024 2.4777 1.2809 1.2809 0.9365 0.9365 1.0751 0.8529 0.7583 0.7583
0.3334 0.2986
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14403.61257201
-Hartree energ DENC = -20747.19054685
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20679998
PAW double counting = 18915.04918377 -18770.58707967
entropy T*S EENTRO = 0.05045412
eigenvalues EBANDS = -2146.81075820
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42766925 eV
energy without entropy = -383.47812338 energy(sigma->0) = -383.44448729
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) :-0.4653643E-02 (-0.4493882E-03)
number of electron 184.0000086 magnetization
augmentation part 6.1481968 magnetization
Broyden mixing:
rms(total) = 0.11677E-01 rms(broyden)= 0.11657E-01
rms(prec ) = 0.14580E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2638
3.9597 2.5127 1.5823 1.3317 1.0179 1.0179 1.0196 1.0196 0.8055 0.8055
0.7266 0.3302 0.3006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14403.61257201
-Hartree energ DENC = -20749.96017304
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21714376
PAW double counting = 18914.03513725 -18769.57197926
entropy T*S EENTRO = 0.05109428
eigenvalues EBANDS = -2144.05782350
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43232290 eV
energy without entropy = -383.48341717 energy(sigma->0) = -383.44935432
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7530866E-02 (-0.3698202E-03)
number of electron 184.0000086 magnetization
augmentation part 6.1480156 magnetization
Broyden mixing:
rms(total) = 0.16844E-01 rms(broyden)= 0.16820E-01
rms(prec ) = 0.18937E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2510
4.3109 2.5004 2.1784 1.1026 1.0204 1.0204 0.9114 0.9114 0.8158 0.8158
0.6478 0.6478 0.3316 0.2997
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14403.61257201
-Hartree energ DENC = -20753.87982261
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.23020693
PAW double counting = 18910.53787691 -18766.07319867
entropy T*S EENTRO = 0.04973252
eigenvalues EBANDS = -2140.15892644
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43985376 eV
energy without entropy = -383.48958628 energy(sigma->0) = -383.45643127
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1783101E-02 (-0.8615170E-04)
number of electron 184.0000087 magnetization
augmentation part 6.1481947 magnetization
Broyden mixing:
rms(total) = 0.87642E-02 rms(broyden)= 0.87548E-02
rms(prec ) = 0.10279E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3249
5.2436 2.6852 2.4639 0.9398 0.9398 1.1895 1.0481 1.0481 0.8655 0.8655
0.7224 0.7224 0.5088 0.3312 0.3000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14403.61257201
-Hartree energ DENC = -20755.64894923
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.24154845
PAW double counting = 18909.38148842 -18764.91667119
entropy T*S EENTRO = 0.05034436
eigenvalues EBANDS = -2138.40367527
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44163686 eV
energy without entropy = -383.49198123 energy(sigma->0) = -383.45841832
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.5029991E-02 (-0.7562626E-04)
number of electron 184.0000087 magnetization
augmentation part 6.1480466 magnetization
Broyden mixing:
rms(total) = 0.36449E-02 rms(broyden)= 0.36156E-02
rms(prec ) = 0.48608E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3591
5.7162 2.7882 2.4168 0.9708 0.9708 1.3036 1.1615 1.1615 0.8712 0.8712
0.9577 0.6621 0.6313 0.6313 0.3311 0.3000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14403.61257201
-Hartree energ DENC = -20758.09846413
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25019069
PAW double counting = 18910.18427781 -18765.71923645
entropy T*S EENTRO = 0.05048534
eigenvalues EBANDS = -2135.96819772
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44666685 eV
energy without entropy = -383.49715219 energy(sigma->0) = -383.46349530
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.5063514E-02 (-0.2885767E-04)
number of electron 184.0000087 magnetization
augmentation part 6.1483115 magnetization
Broyden mixing:
rms(total) = 0.37670E-02 rms(broyden)= 0.37604E-02
rms(prec ) = 0.46446E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4204
6.3564 3.0893 2.4321 1.8479 0.9637 0.9637 1.2457 0.9818 0.9818 0.9897
0.8166 0.8166 0.7360 0.7360 0.5577 0.3311 0.3000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14403.61257201
-Hartree energ DENC = -20759.12345807
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.24525495
PAW double counting = 18912.01777154 -18767.55134834
entropy T*S EENTRO = 0.05051317
eigenvalues EBANDS = -2134.94474122
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45173037 eV
energy without entropy = -383.50224354 energy(sigma->0) = -383.46856809
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.5701055E-02 (-0.3941738E-04)
number of electron 184.0000087 magnetization
augmentation part 6.1478984 magnetization
Broyden mixing:
rms(total) = 0.32303E-02 rms(broyden)= 0.32235E-02
rms(prec ) = 0.36759E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4580
6.8219 3.3269 2.2500 2.2500 1.2467 1.2467 0.9501 0.9501 1.0178 1.0178
0.8621 0.8621 0.8189 0.7162 0.7162 0.5590 0.3311 0.3000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14403.61257201
-Hartree energ DENC = -20760.12663764
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.24167520
PAW double counting = 18916.90050516 -18772.43411728
entropy T*S EENTRO = 0.05021970
eigenvalues EBANDS = -2133.94335416
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45743142 eV
energy without entropy = -383.50765112 energy(sigma->0) = -383.47417132
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.2444149E-02 (-0.1295791E-04)
number of electron 184.0000087 magnetization
augmentation part 6.1479638 magnetization
Broyden mixing:
rms(total) = 0.17418E-02 rms(broyden)= 0.17354E-02
rms(prec ) = 0.20628E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4995
7.2531 3.7589 2.4420 2.4420 0.9415 0.9415 1.2121 1.2121 1.0743 1.0743
1.0137 0.8413 0.8413 0.8230 0.7153 0.7153 0.3000 0.3311 0.5581
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14403.61257201
-Hartree energ DENC = -20760.42200843
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.23655674
PAW double counting = 18917.44123071 -18772.97401202
entropy T*S EENTRO = 0.05028256
eigenvalues EBANDS = -2133.64620274
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45987557 eV
energy without entropy = -383.51015813 energy(sigma->0) = -383.47663643
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1609933E-02 (-0.9988323E-05)
number of electron 184.0000087 magnetization
augmentation part 6.1479583 magnetization
Broyden mixing:
rms(total) = 0.15622E-02 rms(broyden)= 0.15587E-02
rms(prec ) = 0.17673E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5171
7.6271 3.7888 2.5448 2.5448 1.5227 0.9443 0.9443 1.2020 1.0434 1.0434
0.9036 0.9036 0.9388 0.9388 0.8573 0.7025 0.7025 0.3000 0.3311 0.5574
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14403.61257201
-Hartree energ DENC = -20760.62232381
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.23406209
PAW double counting = 18917.88912596 -18773.42181280
entropy T*S EENTRO = 0.05039052
eigenvalues EBANDS = -2133.44520508
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46148550 eV
energy without entropy = -383.51187603 energy(sigma->0) = -383.47828235
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.6750111E-03 (-0.2696871E-05)
number of electron 184.0000087 magnetization
augmentation part 6.1478400 magnetization
Broyden mixing:
rms(total) = 0.12074E-02 rms(broyden)= 0.12030E-02
rms(prec ) = 0.13586E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5840
7.9134 4.6974 2.6489 2.6489 1.9952 0.9268 0.9268 1.2397 1.0778 1.0778
0.8751 0.8751 0.9702 0.9702 0.8933 0.8933 0.7225 0.7225 0.3000 0.3311
0.5584
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14403.61257201
-Hartree energ DENC = -20760.71962954
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.23363433
PAW double counting = 18916.99071352 -18772.52343334
entropy T*S EENTRO = 0.05034687
eigenvalues EBANDS = -2133.34806996
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46216052 eV
energy without entropy = -383.51250739 energy(sigma->0) = -383.47894281
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.6907233E-03 (-0.3789196E-05)
number of electron 184.0000087 magnetization
augmentation part 6.1478389 magnetization
Broyden mixing:
rms(total) = 0.10121E-02 rms(broyden)= 0.10104E-02
rms(prec ) = 0.11287E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5769
8.0867 5.0008 2.6144 2.6144 2.0624 0.9296 0.9296 1.2231 1.2231 1.0709
1.0709 0.9550 0.9550 0.8532 0.8532 0.8194 0.8194 0.7110 0.7110 0.3000
0.3311 0.5582
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14403.61257201
-Hartree energ DENC = -20760.75747315
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.23217539
PAW double counting = 18916.97492785 -18772.50790591
entropy T*S EENTRO = 0.05031788
eigenvalues EBANDS = -2133.30917091
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46285124 eV
energy without entropy = -383.51316912 energy(sigma->0) = -383.47962387
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.1212756E-03 (-0.4679382E-06)
number of electron 184.0000087 magnetization
augmentation part 6.1478512 magnetization
Broyden mixing:
rms(total) = 0.41772E-03 rms(broyden)= 0.41498E-03
rms(prec ) = 0.48845E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5710
8.1786 5.0594 2.6493 2.6493 1.7402 1.7402 0.9178 0.9178 0.9853 0.9853
1.1225 1.1225 1.0718 0.8486 0.8486 0.9063 0.9063 0.8633 0.7147 0.7147
0.3000 0.3311 0.5585
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14403.61257201
-Hartree energ DENC = -20760.78718169
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.23218178
PAW double counting = 18917.07531131 -18772.60831759
entropy T*S EENTRO = 0.05031235
eigenvalues EBANDS = -2133.27955629
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46297251 eV
energy without entropy = -383.51328486 energy(sigma->0) = -383.47974330
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1180928E-03 (-0.4273363E-06)
number of electron 184.0000087 magnetization
augmentation part 6.1478666 magnetization
Broyden mixing:
rms(total) = 0.56986E-03 rms(broyden)= 0.56941E-03
rms(prec ) = 0.63759E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6157
8.3716 5.4429 2.9661 2.4460 2.1561 2.1561 0.9251 0.9251 1.0066 1.0066
1.1295 1.1295 1.1090 0.8587 0.8587 0.9632 0.9632 0.8728 0.8728 0.7136
0.7136 0.3000 0.3311 0.5583
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14403.61257201
-Hartree energ DENC = -20760.80509971
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.23190837
PAW double counting = 18916.81630325 -18772.34922564
entropy T*S EENTRO = 0.05029711
eigenvalues EBANDS = -2133.26155159
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46309061 eV
energy without entropy = -383.51338771 energy(sigma->0) = -383.47985631
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1266269E-03 (-0.7856656E-06)
number of electron 184.0000087 magnetization
augmentation part 6.1478846 magnetization
Broyden mixing:
rms(total) = 0.27697E-03 rms(broyden)= 0.27374E-03
rms(prec ) = 0.31489E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6192
8.4602 5.5912 3.2717 2.6409 2.4767 1.7193 0.9249 0.9249 1.0435 1.0435
1.0850 1.0850 1.1401 1.1401 0.8614 0.8614 0.9079 0.9079 0.9391 0.8402
0.7127 0.7127 0.3000 0.3311 0.5582
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14403.61257201
-Hartree energ DENC = -20760.82993920
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.23200466
PAW double counting = 18916.65270518 -18772.18561887
entropy T*S EENTRO = 0.05035516
eigenvalues EBANDS = -2133.23700177
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46321723 eV
energy without entropy = -383.51357240 energy(sigma->0) = -383.48000229
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3805496E-04 (-0.1759985E-06)
number of electron 184.0000087 magnetization
augmentation part 6.1478789 magnetization
Broyden mixing:
rms(total) = 0.19728E-03 rms(broyden)= 0.19696E-03
rms(prec ) = 0.22365E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6326
8.5516 5.8904 3.3926 2.5074 2.5074 1.5593 1.5593 1.3180 1.3180 0.9255
0.9255 1.0669 1.0669 1.0101 1.0101 1.0156 0.8585 0.8585 0.8737 0.8737
0.3000 0.3311 0.7131 0.7131 0.7419 0.5582
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14403.61257201
-Hartree energ DENC = -20760.84263910
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.23207588
PAW double counting = 18916.57355728 -18772.10648958
entropy T*S EENTRO = 0.05034797
eigenvalues EBANDS = -2133.22438534
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46325529 eV
energy without entropy = -383.51360325 energy(sigma->0) = -383.48003794
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.2244484E-04 (-0.7693715E-07)
number of electron 184.0000087 magnetization
augmentation part 6.1478739 magnetization
Broyden mixing:
rms(total) = 0.85740E-04 rms(broyden)= 0.85112E-04
rms(prec ) = 0.10250E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6654
8.7440 6.2131 3.9032 2.5040 2.5040 1.7803 1.7803 1.1771 1.1771 0.9255
0.9255 1.3269 1.0384 1.0384 1.1075 1.1075 0.8574 0.8574 0.8773 0.8773
0.8140 0.8140 0.7134 0.7134 0.3000 0.3311 0.5582
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14403.61257201
-Hartree energ DENC = -20760.84754391
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.23214105
PAW double counting = 18916.68706817 -18772.22001577
entropy T*S EENTRO = 0.05033350
eigenvalues EBANDS = -2133.21953838
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46327773 eV
energy without entropy = -383.51361124 energy(sigma->0) = -383.48005557
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1852979E-04 (-0.6116596E-07)
number of electron 184.0000087 magnetization
augmentation part 6.1478678 magnetization
Broyden mixing:
rms(total) = 0.64436E-04 rms(broyden)= 0.64341E-04
rms(prec ) = 0.76315E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6630
8.7930 6.4000 4.0154 2.4795 2.4795 2.1190 1.3828 1.3828 1.3877 1.3877
0.9258 0.9258 1.0492 1.0492 1.0731 1.0731 0.8586 0.8586 0.3000 0.3311
0.9400 0.8625 0.8625 0.7136 0.7136 0.8207 0.8207 0.5582
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14403.61257201
-Hartree energ DENC = -20760.85355739
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.23216376
PAW double counting = 18916.71446119 -18772.24739915
entropy T*S EENTRO = 0.05033679
eigenvalues EBANDS = -2133.21357907
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46329626 eV
energy without entropy = -383.51363305 energy(sigma->0) = -383.48007519
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.7063176E-05 (-0.2828464E-07)
number of electron 184.0000087 magnetization
augmentation part 6.1478678 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14403.61257201
-Hartree energ DENC = -20760.85397793
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.23210022
PAW double counting = 18916.70634688 -18772.23927752
entropy T*S EENTRO = 0.05033977
eigenvalues EBANDS = -2133.21311236
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46330333 eV
energy without entropy = -383.51364310 energy(sigma->0) = -383.48008325
--------------------------------------------------------------------------------------------------------
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 -57.5852 2 -57.4253 3 -57.9653 4 -57.6582 5 -57.5699
6 -58.0289 7 -93.0686 8 -93.5221 9 -93.0530 10 -92.7938
11 -92.7672 12 -93.1914 13 -93.5830 14 -93.1306 15 -92.8159
16 -92.7789 17 -79.3703 18 -79.7125 19 -80.4290 20 -80.2456
21 -79.5265 22 -79.8157 23 -80.5104 24 -80.2988 25 -71.9741
26 -72.2129 27 -72.2504 28 -71.9283 29 -72.1433 30 -72.3215
31 -41.6980 32 -41.6047 33 -43.4098 34 -41.2202 35 -41.1770
36 -41.2792 37 -41.7615 38 -41.7985 39 -41.7328 40 -44.7509
41 -44.6874 42 -39.7517 43 -39.7248 44 -39.7141 45 -39.7604
46 -39.7169 47 -39.7961 48 -42.9096 49 -42.9250 50 -42.9133
51 -42.9830 52 -41.7740 53 -41.6846 54 -43.5618 55 -41.3910
56 -41.3425 57 -41.5015 58 -41.8236 59 -41.8535 60 -41.8040
61 -44.8325 62 -44.7390 63 -39.9143 64 -39.8417 65 -39.8343
66 -39.8260 67 -39.7259 68 -39.7872 69 -42.9037 70 -42.9089
71 -43.0283 72 -43.0435
E-fermi : -5.1732 XC(G=0): -1.0314 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0703 2.00000
2 -25.0046 2.00000
3 -24.5186 2.00000
4 -24.4487 2.00000
5 -24.1713 2.00000
6 -24.0632 2.00000
7 -23.6610 2.00000
8 -23.5306 2.00000
9 -20.5127 2.00000
10 -20.5081 2.00000
11 -20.3241 2.00000
12 -20.3188 2.00000
13 -19.5406 2.00000
14 -19.5341 2.00000
15 -17.3044 2.00000
16 -17.2264 2.00000
17 -16.8181 2.00000
18 -16.6984 2.00000
19 -16.4162 2.00000
20 -16.2744 2.00000
21 -13.7198 2.00000
22 -13.5911 2.00000
23 -13.3750 2.00000
24 -13.2272 2.00000
25 -12.8030 2.00000
26 -12.7543 2.00000
27 -12.5692 2.00000
28 -12.5093 2.00000
29 -12.2689 2.00000
30 -12.1351 2.00000
31 -11.7088 2.00000
32 -11.6272 2.00000
33 -11.4345 2.00000
34 -11.3686 2.00000
35 -11.3098 2.00000
36 -11.3046 2.00000
37 -10.5631 2.00000
38 -10.5121 2.00000
39 -10.2502 2.00000
40 -10.1727 2.00000
41 -10.0207 2.00000
42 -9.9217 2.00000
43 -9.8600 2.00000
44 -9.7816 2.00000
45 -9.6615 2.00000
46 -9.6394 2.00000
47 -9.5522 2.00000
48 -9.5196 2.00000
49 -9.4465 2.00000
50 -9.3893 2.00000
51 -9.2811 2.00000
52 -9.1968 2.00000
53 -9.1642 2.00000
54 -9.1002 2.00000
55 -9.0765 2.00000
56 -8.9385 2.00000
57 -8.8119 2.00000
58 -8.7121 2.00000
59 -8.6400 2.00000
60 -8.6345 2.00000
61 -8.4735 2.00000
62 -8.4411 2.00000
63 -8.2239 2.00000
64 -8.1784 2.00000
65 -8.1071 2.00000
66 -8.0694 2.00000
67 -7.9255 2.00000
68 -7.9227 2.00000
69 -7.8682 2.00000
70 -7.7893 2.00000
71 -7.5274 2.00000
72 -7.4635 2.00000
73 -7.4354 2.00000
74 -7.3501 2.00000
75 -7.1955 2.00000
76 -7.1107 2.00000
77 -7.0627 2.00000
78 -7.0413 2.00000
79 -6.8825 2.00000
80 -6.8525 2.00000
81 -6.7761 2.00000
82 -6.7295 2.00000
83 -6.7143 2.00000
84 -6.5654 2.00000
85 -6.0992 2.00000
86 -6.0495 2.00000
87 -5.9512 2.00000
88 -5.8899 2.00000
89 -5.3842 2.05984
90 -5.3831 2.05905
91 -5.3331 1.97983
92 -5.3081 1.90127
93 -0.8341 -0.00000
94 -0.7637 -0.00000
95 -0.3710 -0.00000
96 -0.3113 -0.00000
97 -0.1959 -0.00000
98 -0.1081 -0.00000
99 -0.0485 -0.00000
100 -0.0152 -0.00000
101 0.1492 -0.00000
102 0.2526 0.00000
103 0.2871 0.00000
104 0.3413 0.00000
105 0.3841 0.00000
106 0.4091 0.00000
107 0.5250 0.00000
108 0.5372 0.00000
109 0.5613 0.00000
110 0.6123 0.00000
111 0.6544 0.00000
112 0.6678 0.00000
113 0.6767 0.00000
114 0.7043 0.00000
115 0.7504 0.00000
116 0.7774 0.00000
117 0.8063 0.00000
118 0.8210 0.00000
119 0.8396 0.00000
120 0.8559 0.00000
121 0.9119 0.00000
122 0.9225 0.00000
123 0.9353 0.00000
124 1.0504 0.00000
125 1.0634 0.00000
126 1.0827 0.00000
127 1.0972 0.00000
128 1.1175 0.00000
129 1.1621 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.180 13.537 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.537 17.999 0.002 0.004 -0.001 -0.006 -0.014 0.005
0.001 0.002 -4.316 0.001 -0.003 8.446 -0.003 0.005
0.003 0.004 0.001 -4.314 0.001 -0.003 8.442 -0.002
-0.001 -0.001 -0.003 0.001 -4.310 0.005 -0.002 8.435
-0.004 -0.006 8.446 -0.003 0.005 -18.663 0.005 -0.009
-0.010 -0.014 -0.003 8.442 -0.002 0.005 -18.654 0.003
0.004 0.005 0.005 -0.002 8.435 -0.009 0.003 -18.641
total augmentation occupancy for first ion, spin component: 1
7.245 -3.069 0.103 0.204 -0.038 0.015 0.032 -0.006
-3.069 1.327 -0.078 -0.160 0.036 -0.008 -0.018 0.004
0.103 -0.078 1.590 -0.000 -0.004 0.137 -0.003 0.005
0.204 -0.160 -0.000 1.586 0.001 -0.003 0.131 -0.002
-0.038 0.036 -0.004 0.001 1.598 0.005 -0.002 0.124
0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001
0.032 -0.018 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.006 0.004 0.005 -0.002 0.124 0.001 -0.000 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 5001.16782 3982.02040 5420.41153 646.02102 -455.68941 1355.01044
Hartree 6977.56342 6117.20556 7666.08514 546.04980 -383.47752 1303.40308
E(xc) -723.81467 -724.12293 -723.90625 0.27622 -0.29754 -0.05767
Local -13970.31606-12088.38004-15053.66440 -1184.26556 817.42008 -2660.19424
n-local -65.33504 -62.98144 -64.73181 -0.03065 -0.28068 -1.21258
augment 10.95345 10.20338 10.07673 -0.35952 1.46734 -0.05864
Kinetic 2746.15297 2742.16539 2721.87599 -7.46515 20.84022 3.50789
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.8653511 -11.1269321 -11.0903312 0.2261685 -0.0175126 0.3982828
in kB -1.9342466 -1.9808132 -1.9742975 0.0402624 -0.0031176 0.0709022
external PRESSURE = -1.9631191 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 9000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.978E+02 -.308E+02 -.107E+03 -.966E+02 0.295E+02 0.103E+03 -.117E+01 0.137E+01 0.329E+01 0.120E-03 -.316E-04 0.114E-03
0.567E+02 0.183E+03 0.278E+02 -.564E+02 -.180E+03 -.276E+02 -.310E+00 -.301E+01 -.272E+00 0.164E-03 0.347E-06 0.815E-04
0.153E+03 0.112E+03 0.248E+02 -.152E+03 -.109E+03 -.246E+02 -.165E+01 -.259E+01 -.241E+00 0.710E-04 0.275E-04 0.257E-04
-.129E+03 -.300E+02 -.105E+03 0.127E+03 0.302E+02 0.102E+03 0.266E+01 -.194E+00 0.257E+01 -.492E-04 0.608E-04 -.537E-04
0.710E+02 -.603E+02 -.940E+02 -.682E+02 0.596E+02 0.927E+02 -.274E+01 0.728E+00 0.138E+01 -.240E-03 0.111E-03 -.941E-04
0.530E+02 -.150E+03 -.633E+02 -.508E+02 0.149E+03 0.621E+02 -.221E+01 0.167E+01 0.125E+01 -.545E-04 -.867E-04 0.677E-04
0.833E+02 0.550E+02 -.954E+00 -.855E+02 -.568E+02 -.618E+00 0.215E+01 0.181E+01 0.158E+01 0.186E-03 -.265E-04 0.113E-03
0.116E+03 0.230E+02 -.220E+02 -.116E+03 -.259E+02 0.236E+02 0.146E+00 0.288E+01 -.162E+01 0.759E-04 -.110E-04 0.563E-04
-.239E+02 -.159E+03 0.267E+02 0.256E+02 0.162E+03 -.279E+02 -.164E+01 -.242E+01 0.119E+01 0.154E-03 -.192E-03 0.206E-03
-.462E+02 0.957E+02 0.765E+02 0.477E+02 -.966E+02 -.774E+02 -.162E+01 0.965E+00 0.897E+00 -.254E-03 0.111E-03 0.845E-04
0.169E+02 0.163E+03 -.760E+02 -.171E+02 -.165E+03 0.774E+02 0.184E+00 0.216E+01 -.139E+01 -.175E-03 0.309E-03 0.166E-03
-.350E+02 -.507E+02 -.473E+02 0.333E+02 0.534E+02 0.477E+02 0.174E+01 -.275E+01 -.378E+00 -.638E-04 0.768E-04 -.139E-03
-.419E+02 -.891E+02 -.564E+02 0.398E+02 0.887E+02 0.590E+02 0.210E+01 0.417E+00 -.261E+01 -.700E-04 -.621E-04 -.110E-04
-.209E+03 0.102E+03 0.503E+02 0.211E+03 -.104E+03 -.518E+02 -.195E+01 0.223E+01 0.148E+01 -.381E-04 -.610E-04 -.451E-03
0.533E+02 0.101E+03 0.886E+02 -.551E+02 -.102E+03 -.902E+02 0.180E+01 0.338E+00 0.157E+01 0.444E-04 -.752E-04 -.759E-04
0.745E+02 0.111E+03 -.101E+03 -.759E+02 -.112E+03 0.103E+03 0.140E+01 0.188E+00 -.198E+01 -.735E-03 -.168E-03 -.125E-02
-.867E+02 -.656E+02 0.261E+03 0.123E+03 0.631E+02 -.271E+03 -.361E+02 0.249E+01 0.104E+02 0.206E-03 -.832E-04 0.498E-04
0.749E+02 -.557E+02 -.104E+03 -.819E+02 0.529E+02 0.121E+03 0.694E+01 0.286E+01 -.177E+02 0.397E-03 -.145E-03 0.337E-03
0.638E+02 -.111E+03 0.243E+03 -.301E+02 0.102E+03 -.241E+03 -.337E+02 0.876E+01 -.170E+01 0.123E-03 -.882E-04 -.520E-04
0.233E+03 -.228E+03 -.516E+02 -.217E+03 0.261E+03 0.429E+02 -.158E+02 -.332E+02 0.865E+01 0.830E-04 -.544E-04 0.153E-03
-.350E+02 0.217E+02 0.293E+03 0.199E+02 -.505E+02 -.312E+03 0.150E+02 0.288E+02 0.186E+02 -.964E-04 0.548E-05 -.152E-03
-.207E+03 0.456E+02 -.841E+02 0.212E+03 -.439E+02 0.988E+02 -.531E+01 -.173E+01 -.148E+02 0.119E-04 0.239E-03 -.553E-03
-.853E+02 -.119E+03 0.250E+03 0.745E+02 0.868E+02 -.256E+03 0.108E+02 0.327E+02 0.559E+01 -.590E-04 -.102E-03 -.115E-03
-.309E+03 -.171E+03 -.279E+02 0.335E+03 0.158E+03 0.461E+01 -.264E+02 0.140E+02 0.233E+02 -.140E-03 -.102E-03 0.389E-04
-.578E+01 0.497E+02 -.578E+01 0.566E+01 -.513E+02 0.614E+01 0.127E+00 0.166E+01 -.357E+00 -.541E-04 0.366E-04 0.296E-03
0.970E+02 0.411E+02 -.203E+03 -.959E+02 -.563E+02 0.206E+03 -.114E+01 0.152E+02 -.309E+01 0.109E-04 -.749E-04 -.910E-04
0.148E+02 -.120E+03 0.695E+02 -.283E+02 0.120E+03 -.741E+02 0.134E+02 -.218E+00 0.447E+01 -.463E-03 -.108E-03 -.365E-04
-.397E+02 0.129E+03 -.212E+00 0.386E+02 -.130E+03 0.666E+00 0.110E+01 0.667E+00 -.449E+00 -.107E-03 -.117E-03 -.936E-03
-.678E+02 0.788E+02 -.211E+03 0.545E+02 -.841E+02 0.217E+03 0.133E+02 0.529E+01 -.604E+01 0.246E-03 0.155E-03 -.708E-03
-.729E+02 0.183E+03 0.100E+03 0.590E+02 -.184E+03 -.106E+03 0.139E+02 0.118E+01 0.592E+01 0.204E-04 0.563E-04 0.308E-04
0.438E+02 0.277E+02 -.719E+02 -.455E+02 -.304E+02 0.761E+02 0.162E+01 0.269E+01 -.421E+01 0.250E-04 -.592E-06 0.415E-04
0.905E+01 -.737E+02 -.428E+02 -.792E+01 0.786E+02 0.446E+02 -.113E+01 -.485E+01 -.178E+01 0.257E-04 -.126E-04 0.351E-04
0.454E+02 -.461E+02 0.774E+02 -.515E+02 0.494E+02 -.813E+02 0.615E+01 -.333E+01 0.394E+01 0.375E-04 -.163E-04 -.384E-05
0.264E+02 0.631E+02 -.495E+02 -.271E+02 -.654E+02 0.543E+02 0.716E+00 0.228E+01 -.482E+01 0.460E-04 0.525E-05 0.267E-04
-.364E+02 0.598E+02 0.339E+02 0.410E+02 -.617E+02 -.359E+02 -.466E+01 0.189E+01 0.197E+01 0.373E-04 -.173E-05 0.220E-04
0.492E+02 0.582E+02 0.412E+02 -.531E+02 -.599E+02 -.444E+02 0.386E+01 0.172E+01 0.327E+01 0.353E-04 -.957E-05 0.180E-05
0.716E+02 0.144E+02 0.468E+02 -.755E+02 -.138E+02 -.505E+02 0.388E+01 -.547E+00 0.367E+01 0.413E-05 0.596E-05 -.130E-04
0.564E+02 0.406E+02 -.475E+02 -.587E+02 -.424E+02 0.520E+02 0.227E+01 0.179E+01 -.450E+01 0.717E-05 0.616E-05 0.329E-04
0.279E+01 0.677E+02 0.277E+02 0.465E+00 -.716E+02 -.295E+02 -.326E+01 0.393E+01 0.175E+01 0.284E-04 -.501E-05 -.680E-05
0.641E+02 -.601E+02 0.933E+02 -.686E+02 0.642E+02 -.989E+02 0.457E+01 -.401E+01 0.566E+01 0.175E-04 -.107E-04 -.215E-04
0.113E+03 0.318E+00 -.450E+02 -.120E+03 -.219E+01 0.484E+02 0.735E+01 0.187E+01 -.337E+01 0.595E-06 -.589E-05 0.355E-04
-.122E+02 -.343E+02 0.487E+02 0.133E+02 0.352E+02 -.515E+02 -.102E+01 -.863E+00 0.286E+01 0.247E-04 -.379E-04 0.562E-04
0.826E+01 -.627E+02 -.271E+02 -.832E+01 0.651E+02 0.289E+02 0.606E-01 -.244E+01 -.189E+01 0.224E-04 -.803E-04 0.250E-04
-.122E+02 0.414E+02 -.853E+01 0.137E+02 -.435E+02 0.101E+02 -.148E+01 0.214E+01 -.160E+01 -.101E-03 0.356E-04 -.261E-04
-.623E+01 0.228E+02 0.568E+02 0.635E+01 -.235E+02 -.598E+02 -.117E+00 0.727E+00 0.299E+01 -.470E-04 0.233E-04 0.671E-04
0.262E+02 0.599E+02 -.164E+01 -.281E+02 -.620E+02 0.399E+00 0.194E+01 0.205E+01 0.124E+01 0.350E-04 0.780E-04 0.410E-04
-.164E+02 0.440E+02 -.318E+02 0.188E+02 -.455E+02 0.331E+02 -.247E+01 0.146E+01 -.124E+01 -.940E-04 0.792E-04 -.463E-04
0.862E+02 -.191E+02 -.262E+02 -.929E+02 0.214E+02 0.251E+02 0.675E+01 -.224E+01 0.112E+01 0.201E-03 -.621E-04 0.189E-04
-.184E+02 -.431E+02 -.787E+02 0.218E+02 0.473E+02 0.835E+02 -.338E+01 -.420E+01 -.473E+01 -.998E-04 -.112E-03 -.164E-03
-.397E+02 -.385E+02 0.703E+02 0.445E+02 0.407E+02 -.752E+02 -.478E+01 -.215E+01 0.494E+01 -.119E-03 -.380E-04 0.549E-04
0.225E+01 -.542E+02 -.592E+02 -.115E+01 0.574E+02 0.655E+02 -.116E+01 -.320E+01 -.635E+01 -.882E-04 -.610E-04 -.827E-04
-.208E+02 -.105E+02 -.859E+02 0.202E+02 0.106E+02 0.911E+02 0.552E+00 -.102E+00 -.523E+01 -.185E-04 0.329E-04 0.869E-05
-.940E+02 0.161E+02 -.784E+01 0.989E+02 -.179E+02 0.700E+01 -.489E+01 0.182E+01 0.844E+00 -.361E-05 0.637E-05 -.227E-04
-.367E+02 -.630E+02 0.747E+02 0.397E+02 0.699E+02 -.776E+02 -.298E+01 -.689E+01 0.288E+01 -.101E-04 0.162E-05 -.249E-04
0.134E+02 -.449E+01 -.820E+02 -.134E+02 0.350E+01 0.873E+02 0.242E-01 0.100E+01 -.528E+01 -.675E-04 0.578E-04 -.101E-05
0.384E+02 0.244E+02 0.350E+01 -.416E+02 -.281E+02 -.580E+01 0.326E+01 0.366E+01 0.235E+01 -.933E-04 0.869E-05 -.471E-04
0.391E+02 -.667E+02 -.110E+02 -.412E+02 0.715E+02 0.102E+02 0.212E+01 -.482E+01 0.766E+00 -.576E-04 0.157E-04 -.799E-05
0.109E+02 -.821E+02 0.139E+02 -.110E+02 0.871E+02 -.161E+02 0.167E+00 -.493E+01 0.213E+01 -.143E-04 -.158E-04 0.965E-05
0.397E+01 -.356E+02 -.736E+02 -.374E+01 0.362E+02 0.789E+02 -.232E+00 -.559E+00 -.533E+01 -.152E-04 -.116E-04 0.522E-04
0.618E+02 -.152E+02 -.441E+00 -.665E+02 0.129E+02 -.664E+00 0.474E+01 0.232E+01 0.111E+01 -.356E-04 -.281E-04 0.960E-05
-.359E+02 -.890E+02 0.868E+02 0.379E+02 0.953E+02 -.919E+02 -.206E+01 -.627E+01 0.505E+01 -.877E-05 -.164E-04 -.334E-04
-.374E+02 -.903E+02 -.710E+02 0.377E+02 0.964E+02 0.767E+02 -.333E+00 -.605E+01 -.568E+01 -.158E-04 0.401E-05 0.425E-04
-.470E+02 0.151E+02 0.513E+02 0.477E+02 -.153E+02 -.543E+02 -.725E+00 0.159E+00 0.298E+01 0.781E-05 -.114E-04 -.267E-04
-.716E+02 0.256E+02 -.192E+02 0.741E+02 -.265E+02 0.209E+02 -.244E+01 0.844E+00 -.171E+01 0.751E-04 -.375E-05 -.129E-03
0.369E+02 0.444E+02 -.463E-02 -.396E+02 -.458E+02 0.983E+00 0.262E+01 0.134E+01 -.984E+00 -.358E-04 -.496E-05 -.462E-04
0.650E+01 0.178E+01 0.527E+02 -.704E+01 0.940E-02 -.552E+02 0.538E+00 -.179E+01 0.249E+01 -.219E-04 -.765E-05 0.952E-05
0.363E+02 -.228E+01 -.284E+02 -.386E+02 0.429E+01 0.286E+02 0.231E+01 -.201E+01 -.191E+00 -.196E-03 0.687E-04 -.139E-03
0.181E+02 0.575E+02 -.252E+02 -.192E+02 -.603E+02 0.256E+02 0.110E+01 0.286E+01 -.390E+00 -.119E-03 -.116E-03 -.147E-03
-.288E+02 -.579E+02 -.553E+02 0.301E+02 0.647E+02 0.570E+02 -.133E+01 -.686E+01 -.167E+01 0.102E-03 0.569E-03 0.780E-04
-.761E+02 0.574E+02 -.449E+02 0.818E+02 -.615E+02 0.464E+02 -.567E+01 0.415E+01 -.147E+01 0.461E-03 -.318E-03 0.402E-04
-.705E+02 0.118E+02 0.648E+02 0.757E+02 -.103E+02 -.696E+02 -.515E+01 -.153E+01 0.478E+01 -.714E-04 -.115E-04 0.863E-04
-.353E+02 0.833E+02 -.330E+02 0.372E+02 -.887E+02 0.373E+02 -.195E+01 0.538E+01 -.431E+01 -.345E-04 0.925E-04 -.798E-04
-----------------------------------------------------------------------------------------------
0.396E+02 -.587E+02 -.316E+02 0.405E-12 -.156E-12 0.547E-12 -.396E+02 0.587E+02 0.316E+02 -.859E-03 -.308E-03 -.318E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.30752 10.55495 4.77304 -0.003621 0.003304 0.000945
7.86649 7.95169 4.04013 -0.005678 0.008651 -0.002383
3.96054 9.13090 3.29178 -0.003293 0.003466 0.003525
19.49838 12.76113 7.41754 0.003313 -0.009522 -0.007972
16.60066 11.60718 7.43403 0.055267 -0.023012 0.084136
18.00011 15.50289 7.41525 0.003643 0.012699 -0.003767
7.92575 9.81564 4.14528 -0.011497 -0.002590 0.004584
4.90634 10.72545 3.55848 0.001652 0.003463 -0.008387
10.66905 10.79921 5.28628 -0.002350 0.019536 0.005126
13.34484 9.51057 5.29828 -0.052969 0.002311 -0.032236
11.09986 8.45732 7.15280 -0.002547 -0.001138 0.008024
18.31363 11.48431 6.69855 0.024737 -0.003577 0.027174
19.42736 14.49386 6.74453 0.021955 0.010601 0.008162
19.22298 8.43197 6.64423 -0.001520 -0.012299 0.008502
17.27618 6.40415 5.58834 -0.004913 -0.007349 0.005596
17.12328 7.32224 8.51385 -0.004065 0.004103 -0.001249
8.30446 10.47991 2.67918 -0.016523 -0.019496 -0.007031
9.12408 10.22099 5.21056 0.008100 0.002444 -0.005389
5.64145 11.24131 2.14392 -0.000917 0.004295 -0.005843
3.84598 11.94880 3.96093 0.000196 -0.016297 0.010309
18.24561 11.64989 5.05382 -0.026234 -0.006833 -0.008316
18.90417 9.98916 7.06259 0.004566 0.026553 0.003769
19.29774 14.27921 5.08776 0.012418 -0.006613 -0.004849
20.85672 15.32099 6.97968 -0.021200 -0.001341 -0.002704
11.71145 9.54106 5.91080 0.013518 0.005489 -0.002615
10.22647 9.21400 8.43389 0.001290 -0.002192 0.000006
14.00394 11.10519 5.39104 -0.113159 -0.052924 -0.067716
17.86289 7.38806 6.91595 0.003334 0.007685 0.004099
18.17909 7.69723 9.81778 0.002105 0.003725 0.006423
18.32773 5.15022 5.02943 -0.000721 -0.006777 0.000537
5.95897 9.98310 5.65064 0.003299 0.000594 -0.009508
6.54194 11.57172 5.13607 0.005827 0.000031 -0.006226
7.53700 10.87965 2.21806 0.004577 0.000584 -0.004757
7.71182 7.49301 5.02844 -0.000252 -0.005335 -0.007812
8.81827 7.57224 3.63817 -0.001484 -0.009060 0.004800
7.06322 7.60976 3.36944 0.003126 0.001599 0.005949
3.16487 9.25412 2.54105 0.000063 0.004646 -0.001420
3.49456 8.77560 4.22434 -0.002785 0.001111 0.002985
4.63277 8.33492 2.93738 -0.000109 -0.002172 0.000058
5.08712 11.70354 1.49532 -0.000054 -0.001492 0.006025
2.99468 11.70126 4.35254 0.004696 -0.002739 0.000765
11.16101 11.19896 3.93727 -0.003339 -0.001318 0.015319
10.63512 11.97690 6.20263 0.001102 -0.011079 -0.009072
14.06520 8.46198 6.08756 0.003871 0.009437 -0.004165
13.40790 9.16405 3.84605 0.001585 -0.004325 0.011307
10.15531 7.47393 6.54891 0.003370 0.003252 -0.001471
12.28389 7.77264 7.74255 0.002553 -0.002170 -0.004759
9.27778 9.54319 8.26989 -0.000453 0.000606 0.000483
10.70718 9.82128 9.09437 -0.011584 -0.003227 -0.008166
14.68981 11.40353 4.70019 0.003814 0.004857 0.013750
14.17849 11.54773 6.29048 -0.057437 0.011711 -0.069246
19.37419 12.79194 8.51368 0.003921 -0.000127 0.000161
20.52020 12.38464 7.23065 -0.001676 0.011013 0.000389
18.61461 12.49715 4.72678 0.004838 0.010863 -0.006543
16.60604 11.40772 8.51615 0.010981 0.016652 0.012156
15.93830 10.86829 6.95734 0.122232 -0.002411 0.052027
16.16799 12.60670 7.27170 0.008885 0.012237 0.006895
17.97773 16.51166 6.97468 -0.000886 -0.001484 -0.001852
18.06204 15.61338 8.50922 -0.000910 0.001286 0.004109
17.03825 15.01953 7.18725 -0.004388 0.003393 0.000815
19.53929 15.02672 4.51846 0.003011 0.003567 -0.005962
20.86661 16.02200 7.64892 0.001006 -0.000092 -0.002330
19.56936 8.33066 5.19325 0.001467 0.003608 -0.001910
20.39829 8.02427 7.46599 0.007079 0.001780 0.005553
16.02311 5.76344 6.08170 0.005903 0.006012 -0.005943
17.03151 7.26114 4.39468 -0.002214 0.001642 -0.004233
16.00761 8.31003 8.60624 -0.003630 -0.002771 0.005825
16.60661 5.93419 8.68913 0.002953 -0.010695 -0.000592
18.37667 8.66905 10.04222 -0.000246 -0.002041 -0.003880
18.98951 7.11505 10.01413 0.005968 0.000695 0.004612
19.06632 5.37121 4.36572 -0.001054 0.002293 -0.007423
18.61441 4.39466 5.64819 -0.008514 0.002701 -0.007172
-----------------------------------------------------------------------------------
total drift: -0.013008 -0.008165 0.016705
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.4633033272 eV
energy without entropy= -383.5136431007 energy(sigma->0) = -383.48008325
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.671 1.491 0.013 2.176
2 0.672 1.505 0.017 2.194
3 0.672 1.504 0.017 2.193
4 0.671 1.493 0.013 2.177
5 0.673 1.506 0.017 2.196
6 0.672 1.504 0.017 2.193
7 0.667 0.959 0.333 1.959
8 0.672 0.958 0.317 1.947
9 0.677 0.960 0.265 1.903
10 0.678 0.983 0.238 1.899
11 0.679 0.981 0.235 1.895
12 0.666 0.960 0.335 1.961
13 0.672 0.959 0.318 1.949
14 0.674 0.966 0.275 1.914
15 0.679 0.981 0.236 1.896
16 0.679 0.980 0.237 1.896
17 1.244 2.949 0.010 4.203
18 1.236 2.970 0.005 4.211
19 1.241 2.953 0.010 4.205
20 1.245 2.944 0.010 4.199
21 1.244 2.949 0.010 4.203
22 1.234 2.977 0.005 4.216
23 1.242 2.953 0.010 4.205
24 1.245 2.943 0.010 4.199
25 0.974 2.194 0.006 3.174
26 0.963 2.234 0.014 3.212
27 0.964 2.236 0.014 3.214
28 0.975 2.195 0.006 3.176
29 0.961 2.241 0.014 3.217
30 0.964 2.232 0.014 3.210
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.148 0.006 0.000 0.154
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.164
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.154 0.006 0.000 0.160
41 0.155 0.006 0.000 0.161
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.151 0.001 0.000 0.152
45 0.151 0.001 0.000 0.152
46 0.152 0.001 0.000 0.153
47 0.152 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.160 0.004 0.000 0.164
51 0.161 0.004 0.000 0.165
52 0.159 0.002 0.000 0.162
53 0.158 0.002 0.000 0.161
54 0.148 0.006 0.000 0.154
55 0.162 0.002 0.000 0.164
56 0.161 0.002 0.000 0.163
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.152
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.152
68 0.152 0.001 0.000 0.153
69 0.161 0.004 0.000 0.165
70 0.161 0.004 0.000 0.165
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.10 55.77 3.03 91.90
total amount of memory used by VASP MPI-rank0 563008. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7976. 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): 715.200
User time (sec): 643.481
System time (sec): 71.719
Elapsed time (sec): 717.529
Maximum memory used (kb): 1305384.
Average memory used (kb): N/A
Minor page faults: 395618
Major page faults: 0
Voluntary context switches: 13061