iterations/neb0_image04_iter44_OUTCAR.out output for 3: !!! 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
terminated
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 07:24:28
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 0.211 0.528 0.318- 31 1.10 32 1.10 8 1.86 7 1.88
2 0.263 0.397 0.270- 34 1.10 36 1.10 35 1.10 7 1.87
3 0.132 0.456 0.220- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.651 0.639 0.494- 53 1.10 52 1.10 13 1.86 12 1.87
5 0.556 0.581 0.502- 56 1.10 55 1.10 57 1.10 12 1.85
6 0.600 0.775 0.493- 60 1.10 58 1.10 59 1.10 13 1.88
7 0.264 0.490 0.277- 17 1.65 18 1.65 2 1.87 1 1.88
8 0.164 0.536 0.238- 20 1.66 19 1.67 1 1.86 3 1.87
9 0.356 0.540 0.353- 42 1.48 43 1.49 18 1.65 25 1.75
10 0.444 0.474 0.350- 45 1.49 44 1.50 27 1.73 25 1.74
11 0.370 0.423 0.478- 47 1.49 46 1.49 26 1.73 25 1.76
12 0.612 0.575 0.448- 22 1.65 21 1.66 5 1.85 4 1.87
13 0.647 0.725 0.449- 24 1.67 23 1.68 4 1.86 6 1.88
14 0.641 0.422 0.443- 64 1.49 63 1.50 22 1.64 28 1.74
15 0.575 0.320 0.372- 65 1.49 66 1.49 30 1.73 28 1.76
16 0.570 0.366 0.567- 67 1.49 68 1.49 29 1.72 28 1.76
17 0.277 0.522 0.178- 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 1.67
20 0.129 0.597 0.266- 41 0.97 8 1.66
21 0.606 0.583 0.338- 54 0.98 12 1.66
22 0.631 0.500 0.471- 14 1.64 12 1.65
23 0.644 0.714 0.338- 61 0.97 13 1.68
24 0.695 0.767 0.464- 62 0.97 13 1.67
25 0.390 0.477 0.395- 10 1.74 9 1.75 11 1.76
26 0.341 0.460 0.563- 48 1.02 49 1.02 11 1.73
27 0.462 0.556 0.352- 51 1.02 50 1.03 10 1.73
28 0.595 0.370 0.461- 14 1.74 16 1.76 15 1.76
29 0.606 0.385 0.654- 70 1.02 69 1.02 16 1.72
30 0.610 0.258 0.334- 71 1.02 72 1.02 15 1.73
31 0.199 0.499 0.377- 1 1.10
32 0.219 0.579 0.342- 1 1.10
33 0.252 0.544 0.148- 17 0.98
34 0.257 0.374 0.336- 2 1.10
35 0.294 0.378 0.244- 2 1.10
36 0.236 0.380 0.225- 2 1.10
37 0.106 0.463 0.170- 3 1.10
38 0.117 0.439 0.282- 3 1.10
39 0.155 0.416 0.197- 3 1.10
40 0.170 0.585 0.100- 19 0.97
41 0.100 0.584 0.291- 20 0.97
42 0.372 0.560 0.264- 9 1.48
43 0.355 0.599 0.414- 9 1.49
44 0.469 0.424 0.405- 10 1.50
45 0.447 0.455 0.255- 10 1.49
46 0.339 0.373 0.437- 11 1.49
47 0.410 0.388 0.516- 11 1.49
48 0.309 0.477 0.552- 26 1.02
49 0.357 0.491 0.607- 26 1.02
50 0.489 0.568 0.313- 27 1.03
51 0.467 0.578 0.412- 27 1.02
52 0.646 0.640 0.567- 4 1.10
53 0.685 0.621 0.481- 4 1.10
54 0.620 0.624 0.315- 21 0.98
55 0.555 0.573 0.574- 5 1.10
56 0.537 0.541 0.470- 5 1.10
57 0.540 0.629 0.487- 5 1.10
58 0.599 0.826 0.464- 6 1.10
59 0.602 0.781 0.566- 6 1.10
60 0.567 0.752 0.479- 6 1.10
61 0.651 0.751 0.300- 23 0.97
62 0.695 0.802 0.509- 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 0.289 0.404- 15 1.49
66 0.567 0.363 0.292- 15 1.49
67 0.533 0.415 0.574- 16 1.49
68 0.553 0.296 0.579- 16 1.49
69 0.612 0.434 0.668- 29 1.02
70 0.633 0.356 0.667- 29 1.02
71 0.635 0.269 0.290- 30 1.02
72 0.620 0.220 0.375- 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)
0.210726500 0.527801620 0.318448880
0.262544450 0.397267190 0.270366380
0.132419160 0.456490990 0.220218050
0.650755330 0.638839260 0.493695840
0.556002620 0.581186030 0.501514420
0.599623840 0.775480990 0.493355430
0.264434500 0.490391260 0.276864680
0.164098420 0.536094060 0.237667890
0.355829830 0.540307730 0.353339940
0.443619700 0.474449850 0.350488010
0.370300840 0.422628330 0.477859160
0.611547330 0.575039590 0.447879960
0.647408860 0.725154700 0.448529180
0.640612810 0.421687820 0.442855610
0.575499150 0.320494840 0.371795850
0.570314570 0.366009150 0.567006920
0.276693470 0.521924850 0.178000280
0.304368120 0.511412720 0.347486720
0.188389240 0.562223570 0.143413300
0.128752960 0.596700310 0.265839480
0.606186580 0.583297800 0.338261900
0.630936310 0.499877930 0.470612550
0.643781480 0.713743730 0.338076110
0.694705230 0.767112850 0.464303260
0.390158860 0.476906200 0.394792060
0.340999950 0.460303890 0.563160940
0.462459810 0.556250200 0.351780200
0.595001770 0.369885270 0.460713450
0.605590380 0.384885140 0.654018040
0.610307880 0.257724370 0.334093270
0.199097040 0.499196690 0.376881920
0.218789260 0.578616270 0.342397330
0.251636850 0.543895220 0.147866990
0.257279320 0.373924130 0.335863140
0.294202230 0.377998320 0.243705380
0.235776390 0.380492480 0.225495870
0.105946500 0.463018130 0.170116320
0.116770860 0.439033820 0.282499730
0.154643370 0.416431900 0.196666140
0.169713790 0.585388240 0.100447280
0.100233680 0.584175670 0.291364370
0.372369480 0.560153590 0.263911860
0.354864320 0.598847890 0.414493420
0.469164170 0.424433470 0.405014000
0.446597300 0.455349720 0.254987330
0.338960890 0.373458790 0.437178170
0.410004170 0.388429760 0.516388390
0.309473960 0.476886600 0.551767720
0.356896240 0.491140970 0.606829220
0.489340980 0.568211950 0.312592850
0.467017770 0.578112570 0.412267020
0.645906480 0.639774540 0.566574340
0.684877880 0.620691840 0.481393990
0.619620650 0.624367240 0.314646250
0.555194110 0.572629070 0.573930000
0.536817850 0.540849140 0.469796790
0.539808860 0.629300780 0.486558310
0.598834860 0.825968190 0.463960910
0.601697350 0.781052860 0.566373380
0.567428160 0.751546740 0.478516110
0.651034780 0.751418880 0.300016550
0.695161930 0.801598730 0.509392560
0.651961770 0.416889680 0.345961520
0.679831050 0.401322810 0.497741280
0.533736520 0.288651470 0.404497150
0.567222890 0.363289120 0.292152430
0.532933030 0.415049100 0.574057140
0.553471090 0.296241110 0.578549280
0.612105750 0.433691570 0.668490000
0.632737680 0.356047430 0.667375830
0.634833590 0.268635350 0.289703100
0.619612920 0.219518810 0.374948990
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)
0.21072650 0.52780162 0.31844888
0.26254445 0.39726719 0.27036638
0.13241916 0.45649099 0.22021805
0.65075533 0.63883926 0.49369584
0.55600262 0.58118603 0.50151442
0.59962384 0.77548099 0.49335543
0.26443450 0.49039126 0.27686468
0.16409842 0.53609406 0.23766789
0.35582983 0.54030773 0.35333994
0.44361970 0.47444985 0.35048801
0.37030084 0.42262833 0.47785916
0.61154733 0.57503959 0.44787996
0.64740886 0.72515470 0.44852918
0.64061281 0.42168782 0.44285561
0.57549915 0.32049484 0.37179585
0.57031457 0.36600915 0.56700692
0.27669347 0.52192485 0.17800028
0.30436812 0.51141272 0.34748672
0.18838924 0.56222357 0.14341330
0.12875296 0.59670031 0.26583948
0.60618658 0.58329780 0.33826190
0.63093631 0.49987793 0.47061255
0.64378148 0.71374373 0.33807611
0.69470523 0.76711285 0.46430326
0.39015886 0.47690620 0.39479206
0.34099995 0.46030389 0.56316094
0.46245981 0.55625020 0.35178020
0.59500177 0.36988527 0.46071345
0.60559038 0.38488514 0.65401804
0.61030788 0.25772437 0.33409327
0.19909704 0.49919669 0.37688192
0.21878926 0.57861627 0.34239733
0.25163685 0.54389522 0.14786699
0.25727932 0.37392413 0.33586314
0.29420223 0.37799832 0.24370538
0.23577639 0.38049248 0.22549587
0.10594650 0.46301813 0.17011632
0.11677086 0.43903382 0.28249973
0.15464337 0.41643190 0.19666614
0.16971379 0.58538824 0.10044728
0.10023368 0.58417567 0.29136437
0.37236948 0.56015359 0.26391186
0.35486432 0.59884789 0.41449342
0.46916417 0.42443347 0.40501400
0.44659730 0.45534972 0.25498733
0.33896089 0.37345879 0.43717817
0.41000417 0.38842976 0.51638839
0.30947396 0.47688660 0.55176772
0.35689624 0.49114097 0.60682922
0.48934098 0.56821195 0.31259285
0.46701777 0.57811257 0.41226702
0.64590648 0.63977454 0.56657434
0.68487788 0.62069184 0.48139399
0.61962065 0.62436724 0.31464625
0.55519411 0.57262907 0.57393000
0.53681785 0.54084914 0.46979679
0.53980886 0.62930078 0.48655831
0.59883486 0.82596819 0.46396091
0.60169735 0.78105286 0.56637338
0.56742816 0.75154674 0.47851611
0.65103478 0.75141888 0.30001655
0.69516193 0.80159873 0.50939256
0.65196177 0.41688968 0.34596152
0.67983105 0.40132281 0.49774128
0.53373652 0.28865147 0.40449715
0.56722289 0.36328912 0.29215243
0.53293303 0.41504910 0.57405714
0.55347109 0.29624111 0.57854928
0.61210575 0.43369157 0.66849000
0.63273768 0.35604743 0.66737583
0.63483359 0.26863535 0.28970310
0.61961292 0.21951881 0.37494899
position of ions in cartesian coordinates (Angst):
6.32179500 10.55603240 4.77673320
7.87633350 7.94534380 4.05549570
3.97257480 9.12981980 3.30327075
19.52265990 12.77678520 7.40543760
16.68007860 11.62372060 7.52271630
17.98871520 15.50961980 7.40033145
7.93303500 9.80782520 4.15297020
4.92295260 10.72188120 3.56501835
10.67489490 10.80615460 5.30009910
13.30859100 9.48899700 5.25732015
11.10902520 8.45256660 7.16788740
18.34641990 11.50079180 6.71819940
19.42226580 14.50309400 6.72793770
19.21838430 8.43375640 6.64283415
17.26497450 6.40989680 5.57693775
17.10943710 7.32018300 8.50510380
8.30080410 10.43849700 2.67000420
9.13104360 10.22825440 5.21230080
5.65167720 11.24447140 2.15119950
3.86258880 11.93400620 3.98759220
18.18559740 11.66595600 5.07392850
18.92808930 9.99755860 7.05918825
19.31344440 14.27487460 5.07114165
20.84115690 15.34225700 6.96454890
11.70476580 9.53812400 5.92188090
10.22999850 9.20607780 8.44741410
13.87379430 11.12500400 5.27670300
17.85005310 7.39770540 6.91070175
18.16771140 7.69770280 9.81027060
18.30923640 5.15448740 5.01139905
5.97291120 9.98393380 5.65322880
6.56367780 11.57232540 5.13595995
7.54910550 10.87790440 2.21800485
7.71837960 7.47848260 5.03794710
8.82606690 7.55996640 3.65558070
7.07329170 7.60984960 3.38243805
3.17839500 9.26036260 2.55174480
3.50312580 8.78067640 4.23749595
4.63930110 8.32863800 2.94999210
5.09141370 11.70776480 1.50670920
3.00701040 11.68351340 4.37046555
11.17108440 11.20307180 3.95867790
10.64592960 11.97695780 6.21740130
14.07492510 8.48866940 6.07521000
13.39791900 9.10699440 3.82480995
10.16882670 7.46917580 6.55767255
12.30012510 7.76859520 7.74582585
9.28421880 9.53773200 8.27651580
10.70688720 9.82281940 9.10243830
14.68022940 11.36423900 4.68889275
14.01053310 11.56225140 6.18400530
19.37719440 12.79549080 8.49861510
20.54633640 12.41383680 7.22090985
18.58861950 12.48734480 4.71969375
16.65582330 11.45258140 8.60895000
16.10453550 10.81698280 7.04695185
16.19426580 12.58601560 7.29837465
17.96504580 16.51936380 6.95941365
18.05092050 15.62105720 8.49560070
17.02284480 15.03093480 7.17774165
19.53104340 15.02837760 4.50024825
20.85485790 16.03197460 7.64088840
19.55885310 8.33779360 5.18942280
20.39493150 8.02645620 7.46611920
16.01209560 5.77302940 6.06745725
17.01668670 7.26578240 4.38228645
15.98799090 8.30098200 8.61085710
16.60413270 5.92482220 8.67823920
18.36317250 8.67383140 10.02735000
18.98213040 7.12094860 10.01063745
19.04500770 5.37270700 4.34554650
18.58838760 4.39037620 5.62423485
--------------------------------------------------------------------------------------------------------
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 563032. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 8000. 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 2400
Maximum index for augmentation-charges 1424 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.085
Maximum number of real-space cells 2x 3x 4
Maximum number of reciprocal cells 4x 3x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 330
total energy-change (2. order) : 0.1449052E+04 (-0.4420928E+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 = 14396.73435687
-Hartree energ DENC = -19913.94365382
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.95106599
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01025290
eigenvalues EBANDS = -1103.54982568
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1449.05214844 eV
energy without entropy = 1449.04189554 energy(sigma->0) = 1449.04873081
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 426
total energy-change (2. order) :-0.1220846E+04 (-0.1144707E+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 = 14396.73435687
-Hartree energ DENC = -19913.94365382
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.95106599
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04748091
eigenvalues EBANDS = -2324.43325145
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 228.20595068 eV
energy without entropy = 228.15846977 energy(sigma->0) = 228.19012371
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.5931886E+03 (-0.5898697E+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 = 14396.73435687
-Hartree energ DENC = -19913.94365382
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.95106599
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03547903
eigenvalues EBANDS = -2917.60986768
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -364.98266742 eV
energy without entropy = -365.01814646 energy(sigma->0) = -364.99449377
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.6843996E+02 (-0.6821143E+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 = 14396.73435687
-Hartree energ DENC = -19913.94365382
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.95106599
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03893002
eigenvalues EBANDS = -2986.05328158
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.42263034 eV
energy without entropy = -433.46156036 energy(sigma->0) = -433.43560701
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1535201E+01 (-0.1532384E+01)
number of electron 184.0000059 magnetization
augmentation part 8.2840010 magnetization
Broyden mixing:
rms(total) = 0.42659E+01 rms(broyden)= 0.42635E+01
rms(prec ) = 0.44260E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14396.73435687
-Hartree energ DENC = -19913.94365382
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.95106599
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03930005
eigenvalues EBANDS = -2987.58885298
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.95783170 eV
energy without entropy = -434.99713176 energy(sigma->0) = -434.97093172
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4594110E+02 (-0.1486408E+02)
number of electron 184.0000050 magnetization
augmentation part 6.3833820 magnetization
Broyden mixing:
rms(total) = 0.20800E+01 rms(broyden)= 0.20792E+01
rms(prec ) = 0.21183E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1506
1.1506
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14396.73435687
-Hartree energ DENC = -20342.85825777
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.25193365
PAW double counting = 10136.66455106 -9991.17893284
entropy T*S EENTRO = 0.04622207
eigenvalues EBANDS = -2532.91830743
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.01672879 eV
energy without entropy = -389.06295086 energy(sigma->0) = -389.03213614
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3466964E+01 (-0.1316870E+01)
number of electron 184.0000049 magnetization
augmentation part 6.0965459 magnetization
Broyden mixing:
rms(total) = 0.10397E+01 rms(broyden)= 0.10395E+01
rms(prec ) = 0.10649E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2906
1.2906 1.2906
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14396.73435687
-Hartree energ DENC = -20485.44328540
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.43719658
PAW double counting = 15033.63513764 -14888.86730187
entropy T*S EENTRO = 0.03039838
eigenvalues EBANDS = -2394.31797292
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.54976512 eV
energy without entropy = -385.58016350 energy(sigma->0) = -385.55989792
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1479632E+01 (-0.2040617E+00)
number of electron 184.0000048 magnetization
augmentation part 6.1892403 magnetization
Broyden mixing:
rms(total) = 0.42782E+00 rms(broyden)= 0.42775E+00
rms(prec ) = 0.44696E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4642
2.2535 1.0695 1.0695
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14396.73435687
-Hartree energ DENC = -20559.57962142
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.46349348
PAW double counting = 17279.64367796 -17135.09202120
entropy T*S EENTRO = 0.04865812
eigenvalues EBANDS = -2322.53038205
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.07013264 eV
energy without entropy = -384.11879075 energy(sigma->0) = -384.08635201
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5426626E+00 (-0.6790023E-01)
number of electron 184.0000048 magnetization
augmentation part 6.1656319 magnetization
Broyden mixing:
rms(total) = 0.11557E+00 rms(broyden)= 0.11537E+00
rms(prec ) = 0.13612E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3153
2.3328 1.0671 1.0671 0.7941
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14396.73435687
-Hartree energ DENC = -20641.25374570
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.53121377
PAW double counting = 18929.59515884 -18785.33557918
entropy T*S EENTRO = 0.04547068
eigenvalues EBANDS = -2244.08605093
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52747006 eV
energy without entropy = -383.57294074 energy(sigma->0) = -383.54262696
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.7584399E-01 (-0.2268447E-01)
number of electron 184.0000048 magnetization
augmentation part 6.1560533 magnetization
Broyden mixing:
rms(total) = 0.86934E-01 rms(broyden)= 0.86786E-01
rms(prec ) = 0.10364E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2124
2.2915 1.2353 0.9749 0.9749 0.5856
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14396.73435687
-Hartree energ DENC = -20660.91439993
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.13969179
PAW double counting = 19052.47648497 -18908.20562170
entropy T*S EENTRO = 0.05130619
eigenvalues EBANDS = -2224.97514986
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45162608 eV
energy without entropy = -383.50293227 energy(sigma->0) = -383.46872814
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1738663E-01 (-0.1370477E-01)
number of electron 184.0000047 magnetization
augmentation part 6.1481134 magnetization
Broyden mixing:
rms(total) = 0.83801E-01 rms(broyden)= 0.83644E-01
rms(prec ) = 0.99551E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1595
2.1837 1.6371 1.0674 1.0674 0.5506 0.4505
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14396.73435687
-Hartree energ DENC = -20672.03727159
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.32498993
PAW double counting = 19039.59159758 -18895.27688792
entropy T*S EENTRO = 0.05160082
eigenvalues EBANDS = -2214.06433073
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43423945 eV
energy without entropy = -383.48584026 energy(sigma->0) = -383.45143972
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.2065066E-01 (-0.1108304E-01)
number of electron 184.0000048 magnetization
augmentation part 6.1501016 magnetization
Broyden mixing:
rms(total) = 0.67603E-01 rms(broyden)= 0.67377E-01
rms(prec ) = 0.82574E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2226
2.2645 2.2645 1.1414 1.1414 0.9256 0.4103 0.4103
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14396.73435687
-Hartree energ DENC = -20684.43478107
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.51401126
PAW double counting = 19020.33189534 -18875.96991611
entropy T*S EENTRO = 0.05372306
eigenvalues EBANDS = -2201.88458373
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41358879 eV
energy without entropy = -383.46731185 energy(sigma->0) = -383.43149648
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1083958E-01 (-0.1823871E-01)
number of electron 184.0000047 magnetization
augmentation part 6.1487148 magnetization
Broyden mixing:
rms(total) = 0.75630E-01 rms(broyden)= 0.75359E-01
rms(prec ) = 0.88298E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2017
2.4962 2.4962 1.1165 1.1165 0.9179 0.7116 0.3793 0.3793
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14396.73435687
-Hartree energ DENC = -20703.08563941
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.82038653
PAW double counting = 19012.36407897 -18867.94869367
entropy T*S EENTRO = 0.05146752
eigenvalues EBANDS = -2183.58041163
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40274921 eV
energy without entropy = -383.45421674 energy(sigma->0) = -383.41990506
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.1063545E-01 (-0.1698636E-02)
number of electron 184.0000047 magnetization
augmentation part 6.1483146 magnetization
Broyden mixing:
rms(total) = 0.52273E-01 rms(broyden)= 0.52197E-01
rms(prec ) = 0.60238E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1301
2.5688 2.5688 1.1002 1.1002 0.8581 0.8273 0.4055 0.4055 0.3361
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14396.73435687
-Hartree energ DENC = -20714.60819601
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.01194557
PAW double counting = 19014.61769927 -18870.18680155
entropy T*S EENTRO = 0.05087240
eigenvalues EBANDS = -2172.25369591
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39211376 eV
energy without entropy = -383.44298616 energy(sigma->0) = -383.40907123
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.1481958E-02 (-0.7189391E-03)
number of electron 184.0000047 magnetization
augmentation part 6.1461482 magnetization
Broyden mixing:
rms(total) = 0.27564E-01 rms(broyden)= 0.27501E-01
rms(prec ) = 0.35423E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1434
2.8714 2.6278 1.1272 1.1272 1.0549 0.7093 0.7093 0.4440 0.4440 0.3193
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14396.73435687
-Hartree energ DENC = -20719.23284434
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.06981453
PAW double counting = 19003.99613745 -18859.56022131
entropy T*S EENTRO = 0.04913636
eigenvalues EBANDS = -2167.68871696
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39063181 eV
energy without entropy = -383.43976816 energy(sigma->0) = -383.40701059
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.4470407E-02 (-0.6666704E-03)
number of electron 184.0000048 magnetization
augmentation part 6.1453838 magnetization
Broyden mixing:
rms(total) = 0.15638E-01 rms(broyden)= 0.15520E-01
rms(prec ) = 0.21906E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1591
3.2746 2.5090 1.1267 1.1267 1.1257 0.8288 0.8288 0.7485 0.4324 0.4324
0.3165
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14396.73435687
-Hartree energ DENC = -20728.92245777
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17463285
PAW double counting = 18983.91375024 -18839.46257456
entropy T*S EENTRO = 0.05015279
eigenvalues EBANDS = -2158.12466824
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39510221 eV
energy without entropy = -383.44525501 energy(sigma->0) = -383.41181981
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7192005E-02 (-0.2627927E-03)
number of electron 184.0000048 magnetization
augmentation part 6.1446124 magnetization
Broyden mixing:
rms(total) = 0.11117E-01 rms(broyden)= 0.11115E-01
rms(prec ) = 0.16086E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2316
3.8583 2.4993 1.7021 1.1507 1.0088 1.0088 0.9496 0.7123 0.7123 0.4308
0.4308 0.3158
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14396.73435687
-Hartree energ DENC = -20735.88671639
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.24266669
PAW double counting = 18976.37870361 -18831.92413366
entropy T*S EENTRO = 0.04966383
eigenvalues EBANDS = -2151.23854076
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40229422 eV
energy without entropy = -383.45195805 energy(sigma->0) = -383.41884883
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1237595E-01 (-0.4774231E-03)
number of electron 184.0000048 magnetization
augmentation part 6.1437211 magnetization
Broyden mixing:
rms(total) = 0.28823E-01 rms(broyden)= 0.28766E-01
rms(prec ) = 0.32292E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3244
4.6033 2.5118 2.2193 1.3248 1.0596 1.0596 0.9051 0.9051 0.7190 0.7190
0.4374 0.4374 0.3151
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14396.73435687
-Hartree energ DENC = -20744.65947720
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29968678
PAW double counting = 18961.74617631 -18817.28908110
entropy T*S EENTRO = 0.05116971
eigenvalues EBANDS = -2142.53920713
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41467016 eV
energy without entropy = -383.46583988 energy(sigma->0) = -383.43172673
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.8326324E-02 (-0.5752191E-03)
number of electron 184.0000047 magnetization
augmentation part 6.1436207 magnetization
Broyden mixing:
rms(total) = 0.85356E-02 rms(broyden)= 0.84052E-02
rms(prec ) = 0.98266E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3540
5.2630 2.5224 2.5224 1.2341 1.0524 1.0524 1.0742 1.0742 0.7164 0.7164
0.5337 0.4398 0.4398 0.3148
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14396.73435687
-Hartree energ DENC = -20749.71188017
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.32172797
PAW double counting = 18959.72133146 -18815.26430264
entropy T*S EENTRO = 0.04997143
eigenvalues EBANDS = -2137.51590700
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42299649 eV
energy without entropy = -383.47296791 energy(sigma->0) = -383.43965363
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.6782733E-02 (-0.1254290E-03)
number of electron 184.0000047 magnetization
augmentation part 6.1439364 magnetization
Broyden mixing:
rms(total) = 0.10410E-01 rms(broyden)= 0.10375E-01
rms(prec ) = 0.11451E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3485
5.4518 2.6377 2.6377 1.1437 1.1437 1.1674 1.1011 1.1011 0.7568 0.7568
0.5750 0.5750 0.4327 0.4327 0.3148
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14396.73435687
-Hartree energ DENC = -20751.76732784
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.32535482
PAW double counting = 18962.44241455 -18817.98592604
entropy T*S EENTRO = 0.05005509
eigenvalues EBANDS = -2135.47041227
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42977922 eV
energy without entropy = -383.47983431 energy(sigma->0) = -383.44646425
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.4088704E-02 (-0.3839055E-04)
number of electron 184.0000048 magnetization
augmentation part 6.1440996 magnetization
Broyden mixing:
rms(total) = 0.82262E-02 rms(broyden)= 0.82221E-02
rms(prec ) = 0.90886E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3831
6.1214 2.7204 2.5266 1.1485 1.1485 1.2577 1.1387 1.1387 0.8748 0.7899
0.7899 0.6434 0.6434 0.4361 0.4361 0.3149
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14396.73435687
-Hartree energ DENC = -20752.48124819
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.32097716
PAW double counting = 18966.89912987 -18822.44272070
entropy T*S EENTRO = 0.05002683
eigenvalues EBANDS = -2134.75609537
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43386792 eV
energy without entropy = -383.48389476 energy(sigma->0) = -383.45054354
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.3177799E-02 (-0.3174722E-04)
number of electron 184.0000048 magnetization
augmentation part 6.1441680 magnetization
Broyden mixing:
rms(total) = 0.28491E-02 rms(broyden)= 0.28207E-02
rms(prec ) = 0.34462E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4178
6.4478 2.8876 2.4499 1.5928 1.5928 1.0446 1.0446 1.0179 1.0179 1.0110
0.7654 0.7654 0.6389 0.6389 0.4358 0.4358 0.3149
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14396.73435687
-Hartree energ DENC = -20753.07131676
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.31417656
PAW double counting = 18968.12593788 -18823.66729953
entropy T*S EENTRO = 0.04994557
eigenvalues EBANDS = -2134.16455192
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43704572 eV
energy without entropy = -383.48699129 energy(sigma->0) = -383.45369425
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.4103811E-02 (-0.2310801E-04)
number of electron 184.0000048 magnetization
augmentation part 6.1439256 magnetization
Broyden mixing:
rms(total) = 0.21405E-02 rms(broyden)= 0.21348E-02
rms(prec ) = 0.25176E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4527
7.0015 3.2437 2.2405 2.0739 1.1892 1.1892 1.2018 1.2018 1.0264 1.0264
0.7743 0.7743 0.7489 0.6353 0.6353 0.4358 0.4358 0.3149
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14396.73435687
-Hartree energ DENC = -20753.54559046
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.30852201
PAW double counting = 18971.69411857 -18827.23503416
entropy T*S EENTRO = 0.04997795
eigenvalues EBANDS = -2133.68920591
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44114953 eV
energy without entropy = -383.49112748 energy(sigma->0) = -383.45780885
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1763134E-02 (-0.6351307E-05)
number of electron 184.0000048 magnetization
augmentation part 6.1438356 magnetization
Broyden mixing:
rms(total) = 0.17423E-02 rms(broyden)= 0.17419E-02
rms(prec ) = 0.20241E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5041
7.3376 3.6582 2.3518 2.3518 1.3357 1.3357 1.1947 1.1073 1.1073 0.9876
0.9876 0.8555 0.7492 0.7492 0.6413 0.6413 0.4358 0.4358 0.3149
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14396.73435687
-Hartree energ DENC = -20753.81841448
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.30475725
PAW double counting = 18971.85746321 -18827.39820111
entropy T*S EENTRO = 0.04997864
eigenvalues EBANDS = -2133.41455864
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44291267 eV
energy without entropy = -383.49289131 energy(sigma->0) = -383.45957221
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.1672991E-02 (-0.8737915E-05)
number of electron 184.0000047 magnetization
augmentation part 6.1438089 magnetization
Broyden mixing:
rms(total) = 0.19516E-02 rms(broyden)= 0.19489E-02
rms(prec ) = 0.22021E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5424
7.7173 4.2488 2.4488 2.4488 1.2062 1.2062 1.3771 1.0790 1.0790 1.1322
1.1322 0.8885 0.8885 0.7601 0.7601 0.6441 0.6441 0.4358 0.4358 0.3149
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14396.73435687
-Hartree energ DENC = -20753.93666600
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.30088539
PAW double counting = 18971.81894599 -18827.35949479
entropy T*S EENTRO = 0.04992791
eigenvalues EBANDS = -2133.29424662
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44458566 eV
energy without entropy = -383.49451357 energy(sigma->0) = -383.46122830
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.8401921E-03 (-0.3928312E-05)
number of electron 184.0000048 magnetization
augmentation part 6.1438150 magnetization
Broyden mixing:
rms(total) = 0.75182E-03 rms(broyden)= 0.74883E-03
rms(prec ) = 0.86598E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5779
8.0553 4.6825 2.5687 2.5687 1.2897 1.2897 1.4133 1.2482 1.2482 1.0494
1.0494 0.9374 0.9374 0.7536 0.7536 0.8180 0.6428 0.6428 0.4358 0.4358
0.3149
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14396.73435687
-Hartree energ DENC = -20754.01819636
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29967272
PAW double counting = 18971.80984835 -18827.35049029
entropy T*S EENTRO = 0.04995957
eigenvalues EBANDS = -2133.21228232
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44542585 eV
energy without entropy = -383.49538542 energy(sigma->0) = -383.46207904
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.3995432E-03 (-0.1428439E-05)
number of electron 184.0000048 magnetization
augmentation part 6.1437784 magnetization
Broyden mixing:
rms(total) = 0.76794E-03 rms(broyden)= 0.76527E-03
rms(prec ) = 0.84915E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6036
8.2686 5.0185 2.6473 2.6473 1.5464 1.5464 1.2255 1.2255 1.1072 1.1072
1.0288 1.0288 1.0040 1.0040 0.8776 0.7602 0.7602 0.6447 0.6447 0.4358
0.4358 0.3149
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14396.73435687
-Hartree energ DENC = -20754.06179175
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29955969
PAW double counting = 18971.49854122 -18827.03926404
entropy T*S EENTRO = 0.04996443
eigenvalues EBANDS = -2133.16889740
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44582540 eV
energy without entropy = -383.49578983 energy(sigma->0) = -383.46248021
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.2313558E-03 (-0.8088219E-06)
number of electron 184.0000048 magnetization
augmentation part 6.1437759 magnetization
Broyden mixing:
rms(total) = 0.68086E-03 rms(broyden)= 0.68002E-03
rms(prec ) = 0.74782E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6421
8.3550 5.3633 2.6777 2.6777 2.2406 1.8420 1.2474 1.2474 1.1467 1.1467
0.9811 0.9811 1.0408 0.9860 0.9860 0.7562 0.7562 0.8616 0.6442 0.6442
0.4358 0.4358 0.3149
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14396.73435687
-Hartree energ DENC = -20754.10464507
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29990845
PAW double counting = 18971.10661909 -18826.64751336
entropy T*S EENTRO = 0.04997426
eigenvalues EBANDS = -2133.12646260
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44605675 eV
energy without entropy = -383.49603101 energy(sigma->0) = -383.46271484
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1320218E-03 (-0.5876800E-06)
number of electron 184.0000048 magnetization
augmentation part 6.1437800 magnetization
Broyden mixing:
rms(total) = 0.32502E-03 rms(broyden)= 0.32309E-03
rms(prec ) = 0.35200E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6647
8.4909 5.6166 3.1476 2.5955 2.1531 2.0349 1.2834 1.2834 1.2403 1.2403
1.0082 1.0082 1.0873 1.0873 0.7579 0.7579 0.9288 0.9288 0.8288 0.6441
0.6441 0.4358 0.4358 0.3149
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14396.73435687
-Hartree energ DENC = -20754.13286731
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.30014947
PAW double counting = 18970.81642674 -18826.35742668
entropy T*S EENTRO = 0.04996515
eigenvalues EBANDS = -2133.09849860
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44618877 eV
energy without entropy = -383.49615392 energy(sigma->0) = -383.46284382
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.5051915E-04 (-0.2904467E-06)
number of electron 184.0000048 magnetization
augmentation part 6.1437837 magnetization
Broyden mixing:
rms(total) = 0.32620E-03 rms(broyden)= 0.32581E-03
rms(prec ) = 0.34603E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6658
8.5525 5.7718 3.4688 2.6221 1.9056 1.9056 1.6684 1.6684 1.2255 1.2255
0.9845 0.9845 1.0883 1.0883 0.7572 0.7572 0.8992 0.8992 0.8491 0.8491
0.6442 0.6442 0.3149 0.4358 0.4358
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14396.73435687
-Hartree energ DENC = -20754.13850966
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29999022
PAW double counting = 18970.77101524 -18826.31194371
entropy T*S EENTRO = 0.04996340
eigenvalues EBANDS = -2133.09281725
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44623929 eV
energy without entropy = -383.49620270 energy(sigma->0) = -383.46289376
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.2200112E-04 (-0.1163478E-06)
number of electron 184.0000048 magnetization
augmentation part 6.1437752 magnetization
Broyden mixing:
rms(total) = 0.22949E-03 rms(broyden)= 0.22939E-03
rms(prec ) = 0.24398E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6869
8.6558 6.0808 3.6568 2.4922 2.3022 1.9582 1.9582 1.3088 1.3088 1.2686
1.0720 1.0720 1.0122 1.0122 1.0146 1.0146 0.7573 0.7573 0.9351 0.9351
0.8130 0.6442 0.6442 0.3149 0.4358 0.4358
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14396.73435687
-Hartree energ DENC = -20754.14108375
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29999092
PAW double counting = 18970.88341412 -18826.42428879
entropy T*S EENTRO = 0.04996218
eigenvalues EBANDS = -2133.09031844
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44626129 eV
energy without entropy = -383.49622347 energy(sigma->0) = -383.46291535
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1226159E-04 (-0.8733663E-07)
number of electron 184.0000048 magnetization
augmentation part 6.1437675 magnetization
Broyden mixing:
rms(total) = 0.88589E-04 rms(broyden)= 0.88203E-04
rms(prec ) = 0.97666E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6917
8.7006 6.2501 3.9428 2.4745 2.4745 1.9648 1.9648 1.3436 1.3436 1.2003
1.2003 1.0056 1.0056 1.1394 1.0645 1.0645 0.7573 0.7573 0.3149 0.4358
0.4358 0.9693 0.9693 0.6441 0.6441 0.8393 0.7701
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14396.73435687
-Hartree energ DENC = -20754.14197353
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29998402
PAW double counting = 18971.01560923 -18826.55648065
entropy T*S EENTRO = 0.04996472
eigenvalues EBANDS = -2133.08943982
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44627355 eV
energy without entropy = -383.49623828 energy(sigma->0) = -383.46292846
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.9324196E-05 (-0.4241381E-07)
number of electron 184.0000048 magnetization
augmentation part 6.1437675 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14396.73435687
-Hartree energ DENC = -20754.14280704
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29990554
PAW double counting = 18970.96820171 -18826.50904745
entropy T*S EENTRO = 0.04996347
eigenvalues EBANDS = -2133.08856157
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44628288 eV
energy without entropy = -383.49624635 energy(sigma->0) = -383.46293737
--------------------------------------------------------------------------------------------------------
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 -57.5576 2 -57.3926 3 -57.9522 4 -57.6446 5 -57.5474
6 -58.0430 7 -93.0331 8 -93.4918 9 -93.0129 10 -92.7460
11 -92.7788 12 -93.1606 13 -93.5908 14 -93.1558 15 -92.8487
16 -92.8147 17 -79.3390 18 -79.6759 19 -80.4271 20 -80.2267
21 -79.5584 22 -79.8273 23 -80.5083 24 -80.2881 25 -71.9708
26 -72.2461 27 -72.1769 28 -71.9676 29 -72.1841 30 -72.3535
31 -41.6915 32 -41.5940 33 -43.3830 34 -41.1986 35 -41.1554
36 -41.2583 37 -41.7509 38 -41.7830 39 -41.7150 40 -44.7349
41 -44.6629 42 -39.7178 43 -39.7565 44 -39.6679 45 -39.7891
46 -39.7025 47 -39.8177 48 -42.9446 49 -42.9447 50 -42.7465
51 -42.8920 52 -41.8067 53 -41.7184 54 -43.5832 55 -41.4047
56 -41.3574 57 -41.4708 58 -41.8199 59 -41.8506 60 -41.7944
61 -44.8310 62 -44.7692 63 -39.9259 64 -39.8487 65 -39.8701
66 -39.8418 67 -39.7547 68 -39.8062 69 -42.9117 70 -42.9305
71 -43.0699 72 -43.0649
E-fermi : -5.2122 XC(G=0): -1.0321 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0727 2.00000
2 -24.9955 2.00000
3 -24.5237 2.00000
4 -24.4364 2.00000
5 -24.1782 2.00000
6 -24.0241 2.00000
7 -23.6739 2.00000
8 -23.4981 2.00000
9 -20.5333 2.00000
10 -20.5293 2.00000
11 -20.3477 2.00000
12 -20.3258 2.00000
13 -19.5636 2.00000
14 -19.5309 2.00000
15 -17.3246 2.00000
16 -17.2142 2.00000
17 -16.8461 2.00000
18 -16.6854 2.00000
19 -16.4280 2.00000
20 -16.2621 2.00000
21 -13.7315 2.00000
22 -13.5821 2.00000
23 -13.3904 2.00000
24 -13.2126 2.00000
25 -12.8091 2.00000
26 -12.7766 2.00000
27 -12.5693 2.00000
28 -12.5047 2.00000
29 -12.2842 2.00000
30 -12.1073 2.00000
31 -11.7311 2.00000
32 -11.5900 2.00000
33 -11.4741 2.00000
34 -11.3374 2.00000
35 -11.3172 2.00000
36 -11.1350 2.00000
37 -10.5710 2.00000
38 -10.5267 2.00000
39 -10.2754 2.00000
40 -10.1688 2.00000
41 -10.0241 2.00000
42 -9.9150 2.00000
43 -9.8622 2.00000
44 -9.7725 2.00000
45 -9.6781 2.00000
46 -9.6407 2.00000
47 -9.5408 2.00000
48 -9.5077 2.00000
49 -9.4131 2.00000
50 -9.3781 2.00000
51 -9.3230 2.00000
52 -9.2234 2.00000
53 -9.1259 2.00000
54 -9.0790 2.00000
55 -9.0666 2.00000
56 -8.9209 2.00000
57 -8.8245 2.00000
58 -8.6969 2.00000
59 -8.6459 2.00000
60 -8.6252 2.00000
61 -8.5007 2.00000
62 -8.4454 2.00000
63 -8.2159 2.00000
64 -8.1824 2.00000
65 -8.1188 2.00000
66 -8.0592 2.00000
67 -7.9099 2.00000
68 -7.9018 2.00000
69 -7.8521 2.00000
70 -7.7783 2.00000
71 -7.5432 2.00000
72 -7.4763 2.00000
73 -7.4555 2.00000
74 -7.3419 2.00000
75 -7.2158 2.00000
76 -7.1245 2.00000
77 -7.0865 2.00000
78 -6.9964 2.00000
79 -6.8914 2.00000
80 -6.8254 2.00000
81 -6.8029 2.00000
82 -6.7087 2.00000
83 -6.6952 2.00000
84 -6.5355 2.00000
85 -6.1169 2.00000
86 -6.0593 2.00000
87 -5.9175 2.00001
88 -5.8719 2.00003
89 -5.4244 2.06071
90 -5.4131 2.05113
91 -5.3736 1.98346
92 -5.3480 1.90465
93 -0.8318 -0.00000
94 -0.7565 -0.00000
95 -0.3848 -0.00000
96 -0.3207 -0.00000
97 -0.2038 -0.00000
98 -0.1080 -0.00000
99 -0.0418 -0.00000
100 -0.0204 -0.00000
101 0.1551 0.00000
102 0.2451 0.00000
103 0.2753 0.00000
104 0.3379 0.00000
105 0.3882 0.00000
106 0.4000 0.00000
107 0.5155 0.00000
108 0.5257 0.00000
109 0.5518 0.00000
110 0.6160 0.00000
111 0.6345 0.00000
112 0.6683 0.00000
113 0.6815 0.00000
114 0.7046 0.00000
115 0.7565 0.00000
116 0.7831 0.00000
117 0.8042 0.00000
118 0.8216 0.00000
119 0.8392 0.00000
120 0.8591 0.00000
121 0.9059 0.00000
122 0.9203 0.00000
123 0.9421 0.00000
124 1.0492 0.00000
125 1.0722 0.00000
126 1.0837 0.00000
127 1.0910 0.00000
128 1.1159 0.00000
129 1.1570 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.178 13.535 0.001 0.003 -0.001 -0.004 -0.010 0.003
13.535 17.997 0.002 0.004 -0.001 -0.005 -0.013 0.004
0.001 0.002 -4.315 0.001 -0.003 8.443 -0.003 0.005
0.003 0.004 0.001 -4.312 0.001 -0.003 8.438 -0.002
-0.001 -0.001 -0.003 0.001 -4.308 0.005 -0.002 8.431
-0.004 -0.005 8.443 -0.003 0.005 -18.656 0.005 -0.010
-0.010 -0.013 -0.003 8.438 -0.002 0.005 -18.647 0.003
0.003 0.004 0.005 -0.002 8.431 -0.010 0.003 -18.634
total augmentation occupancy for first ion, spin component: 1
7.275 -3.086 0.098 0.199 -0.036 0.014 0.031 -0.006
-3.086 1.337 -0.074 -0.157 0.034 -0.008 -0.017 0.004
0.098 -0.074 1.592 -0.001 -0.005 0.138 -0.003 0.006
0.199 -0.157 -0.001 1.588 0.002 -0.003 0.131 -0.002
-0.036 0.034 -0.005 0.002 1.605 0.006 -0.002 0.125
0.014 -0.008 0.138 -0.003 0.006 0.012 -0.000 0.001
0.031 -0.017 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.006 0.004 0.006 -0.002 0.125 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 4952.79596 3998.34494 5445.58061 634.20703 -457.22763 1315.60674
Hartree 6936.22481 6125.49947 7692.42091 543.85203 -388.54743 1278.75380
E(xc) -723.92324 -724.20168 -724.05183 0.23723 -0.30523 -0.10814
Local -13879.10438-12112.94302-15107.36460 -1172.08822 825.04417 -2597.75656
n-local -65.23961 -62.43334 -63.88469 -0.37642 0.11639 -1.87278
augment 10.89845 10.17092 10.02776 -0.31197 1.41811 -0.00657
Kinetic 2746.43177 2742.12174 2723.18018 -4.82462 19.73067 5.72176
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -9.1535022 -10.6782290 -11.3289123 0.6950535 0.2290449 0.3382447
in kB -1.6295037 -1.9009352 -2.0167696 0.1237332 0.0407745 0.0602142
external PRESSURE = -1.8490695 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
-----------------------------------------------------------------------------------------------
0.976E+02 -.319E+02 -.107E+03 -.965E+02 0.306E+02 0.103E+03 -.109E+01 0.131E+01 0.329E+01 -.133E-04 0.141E-04 0.447E-04
0.568E+02 0.183E+03 0.263E+02 -.565E+02 -.180E+03 -.260E+02 -.351E+00 -.309E+01 -.300E+00 0.479E-04 -.698E-04 -.892E-04
0.154E+03 0.112E+03 0.249E+02 -.152E+03 -.110E+03 -.247E+02 -.170E+01 -.257E+01 -.266E+00 -.393E-05 0.103E-04 0.834E-06
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0.754E+02 -.615E+02 -.102E+03 -.724E+02 0.614E+02 0.101E+03 -.318E+01 -.304E-01 0.639E+00 -.200E-03 -.199E-05 -.153E-03
0.535E+02 -.150E+03 -.619E+02 -.513E+02 0.148E+03 0.606E+02 -.219E+01 0.167E+01 0.125E+01 -.692E-04 -.160E-03 0.731E-04
0.827E+02 0.544E+02 -.229E+01 -.850E+02 -.562E+02 0.731E+00 0.233E+01 0.184E+01 0.154E+01 0.546E-04 0.815E-05 -.549E-04
0.116E+03 0.231E+02 -.199E+02 -.116E+03 -.259E+02 0.217E+02 0.146E+00 0.278E+01 -.179E+01 -.189E-04 -.152E-04 0.358E-04
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0.520E+02 0.995E+02 0.875E+02 -.540E+02 -.100E+03 -.893E+02 0.202E+01 0.576E+00 0.179E+01 -.264E-05 -.175E-03 -.230E-03
0.750E+02 0.112E+03 -.101E+03 -.763E+02 -.112E+03 0.102E+03 0.137E+01 0.171E+00 -.184E+01 -.113E-03 0.191E-04 -.561E-04
-.850E+02 -.574E+02 0.264E+03 0.120E+03 0.527E+02 -.275E+03 -.353E+02 0.481E+01 0.111E+02 0.178E-03 -.353E-04 -.698E-04
0.757E+02 -.583E+02 -.103E+03 -.826E+02 0.556E+02 0.120E+03 0.683E+01 0.268E+01 -.173E+02 0.453E-04 0.161E-03 -.283E-03
0.648E+02 -.113E+03 0.243E+03 -.309E+02 0.105E+03 -.242E+03 -.339E+02 0.867E+01 -.143E+01 0.683E-04 -.119E-03 -.539E-04
0.234E+03 -.228E+03 -.544E+02 -.218E+03 0.261E+03 0.467E+02 -.159E+02 -.332E+02 0.774E+01 0.357E-04 -.106E-03 0.140E-03
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0.966E+02 0.422E+02 -.203E+03 -.954E+02 -.576E+02 0.207E+03 -.106E+01 0.155E+02 -.340E+01 0.142E-03 0.385E-03 -.775E-04
0.624E+01 -.129E+03 0.791E+02 -.224E+02 0.131E+03 -.873E+02 0.166E+02 -.223E+01 0.809E+01 -.488E-03 0.464E-03 -.549E-03
-.386E+02 0.128E+03 0.117E+01 0.374E+02 -.128E+03 -.917E+00 0.119E+01 0.550E+00 -.366E+00 -.858E-04 0.106E-03 -.193E-03
-.673E+02 0.796E+02 -.211E+03 0.540E+02 -.849E+02 0.217E+03 0.134E+02 0.541E+01 -.608E+01 0.590E-04 0.418E-04 -.405E-04
-.728E+02 0.182E+03 0.999E+02 0.590E+02 -.183E+03 -.106E+03 0.138E+02 0.997E+00 0.584E+01 -.158E-03 0.693E-04 -.691E-04
0.439E+02 0.277E+02 -.720E+02 -.455E+02 -.304E+02 0.762E+02 0.163E+01 0.270E+01 -.421E+01 -.181E-04 0.959E-05 0.222E-04
0.870E+01 -.740E+02 -.425E+02 -.755E+01 0.788E+02 0.442E+02 -.116E+01 -.485E+01 -.176E+01 -.298E-05 0.161E-05 0.184E-04
0.441E+02 -.493E+02 0.767E+02 -.501E+02 0.529E+02 -.805E+02 0.601E+01 -.363E+01 0.386E+01 0.141E-04 0.264E-06 -.254E-04
0.266E+02 0.635E+02 -.495E+02 -.273E+02 -.658E+02 0.543E+02 0.734E+00 0.234E+01 -.481E+01 0.534E-05 -.221E-04 -.199E-04
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0.494E+02 0.582E+02 0.412E+02 -.533E+02 -.599E+02 -.445E+02 0.387E+01 0.169E+01 0.329E+01 0.167E-04 -.199E-04 -.200E-04
0.717E+02 0.141E+02 0.469E+02 -.756E+02 -.135E+02 -.506E+02 0.387E+01 -.583E+00 0.367E+01 0.739E-05 0.480E-06 0.267E-06
0.567E+02 0.403E+02 -.476E+02 -.590E+02 -.421E+02 0.520E+02 0.228E+01 0.176E+01 -.450E+01 -.391E-05 0.101E-04 0.128E-04
0.317E+01 0.679E+02 0.276E+02 0.482E-01 -.719E+02 -.294E+02 -.323E+01 0.395E+01 0.174E+01 -.278E-06 0.770E-05 -.645E-05
0.646E+02 -.604E+02 0.927E+02 -.692E+02 0.643E+02 -.983E+02 0.459E+01 -.400E+01 0.559E+01 0.149E-05 -.780E-05 -.301E-04
0.113E+03 0.593E+00 -.443E+02 -.120E+03 -.247E+01 0.476E+02 0.735E+01 0.188E+01 -.328E+01 0.465E-05 -.763E-05 0.294E-04
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0.849E+01 -.628E+02 -.276E+02 -.855E+01 0.653E+02 0.296E+02 0.489E-01 -.246E+01 -.191E+01 0.997E-04 0.465E-04 -.471E-04
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0.261E+02 0.600E+02 -.166E+01 -.280E+02 -.620E+02 0.418E+00 0.194E+01 0.204E+01 0.127E+01 0.305E-04 -.804E-04 -.888E-04
-.167E+02 0.438E+02 -.316E+02 0.192E+02 -.452E+02 0.329E+02 -.248E+01 0.146E+01 -.121E+01 0.128E-03 -.329E-04 -.642E-04
0.861E+02 -.193E+02 -.259E+02 -.929E+02 0.215E+02 0.247E+02 0.675E+01 -.227E+01 0.117E+01 -.326E-03 0.153E-03 -.580E-04
-.183E+02 -.438E+02 -.784E+02 0.216E+02 0.480E+02 0.831E+02 -.335E+01 -.426E+01 -.469E+01 0.198E-03 0.260E-03 0.219E-03
-.474E+02 -.341E+02 0.626E+02 0.526E+02 0.358E+02 -.666E+02 -.544E+01 -.171E+01 0.407E+01 -.421E-03 -.102E-03 0.247E-03
0.136E+00 -.555E+02 -.600E+02 0.711E+00 0.588E+02 0.666E+02 -.897E+00 -.318E+01 -.640E+01 -.647E-04 -.197E-03 -.503E-03
-.206E+02 -.105E+02 -.859E+02 0.200E+02 0.106E+02 0.911E+02 0.664E+00 -.475E-01 -.523E+01 -.262E-04 -.204E-05 0.117E-04
-.945E+02 0.157E+02 -.745E+01 0.996E+02 -.175E+02 0.662E+01 -.495E+01 0.178E+01 0.851E+00 -.281E-04 -.131E-04 -.169E-04
-.385E+02 -.610E+02 0.766E+02 0.416E+02 0.676E+02 -.797E+02 -.323E+01 -.666E+01 0.309E+01 -.118E-04 0.852E-05 -.450E-04
0.143E+02 -.583E+01 -.824E+02 -.144E+02 0.500E+01 0.877E+02 0.187E+00 0.865E+00 -.532E+01 -.316E-04 0.102E-04 0.633E-05
0.399E+02 0.278E+02 0.421E+01 -.430E+02 -.317E+02 -.648E+01 0.282E+01 0.400E+01 0.233E+01 -.982E-04 0.375E-05 -.863E-04
0.422E+02 -.642E+02 -.863E+01 -.446E+02 0.688E+02 0.758E+01 0.237E+01 -.465E+01 0.108E+01 -.581E-04 -.190E-04 -.409E-04
0.111E+02 -.819E+02 0.141E+02 -.112E+02 0.868E+02 -.162E+02 0.175E+00 -.492E+01 0.213E+01 -.158E-04 -.491E-04 0.198E-04
0.410E+01 -.356E+02 -.733E+02 -.386E+01 0.362E+02 0.786E+02 -.226E+00 -.560E+00 -.531E+01 -.151E-04 -.285E-04 0.408E-04
0.620E+02 -.151E+02 -.332E+00 -.667E+02 0.128E+02 -.755E+00 0.476E+01 0.230E+01 0.108E+01 -.161E-04 -.407E-04 0.791E-05
-.337E+02 -.893E+02 0.871E+02 0.356E+02 0.956E+02 -.921E+02 -.186E+01 -.632E+01 0.506E+01 -.135E-04 -.502E-04 -.373E-04
-.376E+02 -.900E+02 -.721E+02 0.380E+02 0.961E+02 0.780E+02 -.368E+00 -.604E+01 -.582E+01 -.207E-04 -.410E-04 0.143E-04
-.467E+02 0.150E+02 0.514E+02 0.474E+02 -.152E+02 -.544E+02 -.711E+00 0.142E+00 0.298E+01 0.104E-04 0.128E-04 -.284E-04
-.715E+02 0.259E+02 -.192E+02 0.739E+02 -.267E+02 0.209E+02 -.243E+01 0.829E+00 -.171E+01 0.159E-04 -.409E-05 -.260E-04
0.369E+02 0.442E+02 0.460E-01 -.396E+02 -.455E+02 0.959E+00 0.264E+01 0.134E+01 -.980E+00 -.153E-04 0.506E-05 -.290E-04
0.646E+01 0.150E+01 0.525E+02 -.700E+01 0.286E+00 -.550E+02 0.548E+00 -.178E+01 0.249E+01 -.174E-04 0.197E-04 -.168E-04
0.365E+02 -.229E+01 -.283E+02 -.388E+02 0.427E+01 0.285E+02 0.233E+01 -.200E+01 -.223E+00 -.268E-04 0.352E-04 -.336E-04
0.178E+02 0.575E+02 -.250E+02 -.188E+02 -.604E+02 0.254E+02 0.107E+01 0.286E+01 -.384E+00 -.359E-05 -.891E-05 -.346E-04
-.285E+02 -.577E+02 -.548E+02 0.298E+02 0.644E+02 0.564E+02 -.130E+01 -.684E+01 -.161E+01 0.801E-05 0.677E-04 0.235E-05
-.762E+02 0.570E+02 -.451E+02 0.818E+02 -.611E+02 0.466E+02 -.568E+01 0.409E+01 -.150E+01 0.475E-04 -.211E-04 -.165E-04
-.703E+02 0.118E+02 0.651E+02 0.755E+02 -.103E+02 -.699E+02 -.516E+01 -.152E+01 0.482E+01 -.137E-03 -.549E-05 0.118E-03
-.346E+02 0.836E+02 -.325E+02 0.365E+02 -.890E+02 0.367E+02 -.189E+01 0.543E+01 -.426E+01 -.644E-04 0.163E-03 -.105E-03
-----------------------------------------------------------------------------------------------
0.352E+02 -.564E+02 -.327E+02 0.711E-13 -.284E-13 -.142E-12 -.351E+02 0.563E+02 0.327E+02 0.840E-03 0.153E-02 -.453E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.32179 10.55603 4.77673 0.027544 -0.019643 0.009227
7.87633 7.94534 4.05550 -0.009717 -0.027132 0.011457
3.97257 9.12982 3.30327 -0.000733 -0.009005 -0.006954
19.52266 12.77679 7.40544 0.091359 0.042332 0.009364
16.68008 11.62372 7.52272 -0.186472 -0.109845 -0.109865
17.98872 15.50962 7.40033 -0.006535 -0.008648 -0.015022
7.93304 9.80783 4.15297 0.048926 -0.009021 -0.016208
4.92295 10.72188 3.56502 -0.020217 -0.051917 0.032888
10.67489 10.80615 5.30010 -0.058390 -0.068648 -0.053836
13.30859 9.48900 5.25732 0.162913 0.062928 0.162068
11.10903 8.45257 7.16789 -0.036177 -0.021377 -0.057119
18.34642 11.50079 6.71820 0.017757 -0.028907 -0.037297
19.42227 14.50309 6.72794 0.020335 0.050532 0.013404
19.21838 8.43376 6.64283 0.039141 0.020492 -0.001779
17.26497 6.40990 5.57694 0.018005 0.083068 0.020398
17.10944 7.32018 8.50510 0.024498 -0.038305 0.084976
8.30080 10.43850 2.67000 -0.003264 0.048156 -0.035935
9.13104 10.22825 5.21230 -0.040067 0.020495 0.012009
5.65168 11.24447 2.15120 -0.049424 0.051502 -0.065793
3.86259 11.93401 3.98759 -0.109619 0.059582 0.024508
18.18560 11.66596 5.07393 0.037263 -0.000438 0.128413
18.92809 9.99756 7.05919 0.025832 0.001670 -0.014106
19.31344 14.27487 5.07114 -0.027346 -0.001357 0.025946
20.84116 15.34226 6.96455 0.039159 -0.049753 -0.098458
11.70477 9.53812 5.92188 -0.062593 -0.066878 -0.005587
10.23000 9.20608 8.44741 0.067265 0.016889 0.024609
13.87379 11.12500 5.27670 0.429321 0.080097 -0.134481
17.85005 7.39771 6.91070 0.013947 -0.022071 -0.111531
18.16771 7.69770 9.81027 0.015804 0.073024 0.001462
18.30924 5.15449 5.01140 -0.022819 -0.034114 0.075931
5.97291 9.98393 5.65323 -0.005792 0.014454 0.020052
6.56368 11.57233 5.13596 -0.014633 -0.006336 0.002827
7.54911 10.87790 2.21800 0.027387 -0.048661 0.039438
7.71838 7.47848 5.03795 -0.015255 0.001929 0.043472
8.82607 7.55997 3.65558 0.012491 0.010409 -0.019003
7.07329 7.60985 3.38244 -0.012417 -0.014641 -0.017844
3.17840 9.26036 2.55174 -0.000170 -0.013497 0.004639
3.50313 8.78068 4.23750 0.010721 0.010997 -0.024254
4.63930 8.32864 2.94999 -0.011014 -0.002723 -0.000277
5.09141 11.70776 1.50671 0.035743 -0.026690 0.036408
3.00701 11.68351 4.37047 0.062649 0.004169 -0.031106
11.17108 11.20307 3.95868 -0.009455 0.021892 -0.071497
10.64593 11.97696 6.21740 -0.013235 0.047021 0.053199
14.07493 8.48867 6.07521 -0.018437 0.034781 -0.054415
13.39792 9.10699 3.82481 -0.088716 -0.123096 -0.138534
10.16883 7.46918 6.55767 -0.007581 -0.018586 0.026741
12.30013 7.76860 7.74583 -0.017276 0.016960 0.013842
9.28422 9.53773 8.27652 -0.048299 -0.003263 -0.018064
10.70689 9.82282 9.10244 -0.001247 -0.017043 -0.005832
14.68023 11.36424 4.68889 -0.223804 -0.072075 0.016094
14.01053 11.56225 6.18401 -0.050786 0.082856 0.168466
19.37719 12.79549 8.49862 0.067872 0.036055 0.019400
20.54634 12.41384 7.22091 0.104554 0.028801 0.019434
18.58862 12.48734 4.71969 -0.039990 -0.017593 0.030842
16.65582 11.45258 8.60895 0.125591 0.033363 -0.043413
16.10454 10.81698 7.04695 -0.299605 0.015327 0.061136
16.19427 12.58602 7.29837 -0.035715 -0.049324 0.023623
17.96505 16.51936 6.95941 0.011873 -0.029172 0.011069
18.05092 15.62106 8.49560 0.020356 -0.003278 -0.039610
17.02284 15.03093 7.17774 0.014657 -0.009190 -0.011091
19.53104 15.02838 4.50025 0.005625 0.010012 -0.009201
20.85486 16.03197 7.64089 -0.002550 0.108810 0.101872
19.55885 8.33779 5.18942 0.005164 -0.021080 0.009808
20.39493 8.02646 7.46612 -0.024233 -0.032030 -0.020561
16.01210 5.77303 6.06746 -0.025973 -0.013572 0.024505
17.01669 7.26578 4.38229 0.012346 0.010865 0.017521
15.98799 8.30098 8.61086 0.006448 -0.012990 -0.012041
16.60413 5.92482 8.67824 0.011075 0.035244 -0.004374
18.36317 8.67383 10.02735 -0.017903 -0.078267 -0.009220
18.98213 7.12095 10.01064 -0.029141 0.011372 -0.018611
19.04501 5.37271 4.34555 0.039770 0.006091 -0.033306
18.58839 4.39038 5.62423 -0.006786 0.027994 -0.034824
-----------------------------------------------------------------------------------
total drift: 0.034977 -0.036689 0.022416
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.4462828791 eV
energy without entropy= -383.4962463466 energy(sigma->0) = -383.46293737
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.672 1.494 0.013 2.179
2 0.672 1.506 0.017 2.196
3 0.672 1.504 0.017 2.192
4 0.672 1.501 0.013 2.186
5 0.673 1.511 0.017 2.201
6 0.671 1.502 0.017 2.190
7 0.667 0.961 0.334 1.962
8 0.673 0.961 0.320 1.954
9 0.678 0.964 0.267 1.909
10 0.681 0.988 0.239 1.908
11 0.679 0.981 0.235 1.895
12 0.667 0.968 0.339 1.973
13 0.672 0.959 0.318 1.950
14 0.673 0.965 0.274 1.912
15 0.679 0.980 0.235 1.893
16 0.679 0.978 0.236 1.894
17 1.243 2.950 0.010 4.204
18 1.236 2.971 0.005 4.212
19 1.242 2.953 0.010 4.204
20 1.245 2.945 0.010 4.200
21 1.244 2.946 0.010 4.200
22 1.234 2.978 0.005 4.216
23 1.242 2.952 0.010 4.204
24 1.245 2.947 0.010 4.202
25 0.974 2.198 0.006 3.178
26 0.964 2.233 0.014 3.211
27 0.971 2.221 0.015 3.207
28 0.975 2.193 0.006 3.173
29 0.962 2.238 0.014 3.213
30 0.964 2.233 0.014 3.211
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.148 0.006 0.000 0.154
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 0.163
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 0.152 0.001 0.000 0.152
43 0.153 0.001 0.000 0.153
44 0.151 0.001 0.000 0.151
45 0.152 0.001 0.000 0.153
46 0.152 0.001 0.000 0.153
47 0.151 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.159 0.004 0.000 0.163
51 0.162 0.004 0.000 0.166
52 0.159 0.002 0.000 0.162
53 0.159 0.002 0.000 0.161
54 0.148 0.006 0.000 0.154
55 0.161 0.002 0.000 0.164
56 0.161 0.002 0.000 0.164
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.163
59 0.161 0.002 0.000 0.163
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.156 0.006 0.000 0.162
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 0.152
69 0.160 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 33.11 55.79 3.04 91.94
total amount of memory used by VASP MPI-rank0 563032. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 8000. 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): 712.415
User time (sec): 639.106
System time (sec): 73.308
Elapsed time (sec): 713.369
Maximum memory used (kb): 1305560.
Average memory used (kb): N/A
Minor page faults: 392570
Major page faults: 0
Voluntary context switches: 13344