./iterations/neb0_image04_iter3_OUTCAR.out output for 3: 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
running
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.28 22:53:42
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.11 0.73 0.75 0.32
NPAR = 3
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.210 0.528 0.318- 31 1.10 32 1.10 8 1.86 7 1.89
2 0.262 0.398 0.269- 34 1.10 36 1.10 35 1.10 7 1.87
3 0.132 0.457 0.219- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.650 0.638 0.494- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.553 0.580 0.496- 55 1.10 56 1.10 57 1.10 12 1.87
6 0.600 0.775 0.494- 58 1.10 60 1.10 59 1.10 13 1.87
7 0.264 0.491 0.276- 17 1.65 18 1.65 2 1.87 1 1.89
8 0.164 0.536 0.237- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.356 0.540 0.352- 42 1.49 43 1.49 18 1.65 25 1.75
10 0.445 0.476 0.353- 45 1.49 44 1.50 27 1.73 25 1.74
11 0.370 0.423 0.477- 47 1.49 46 1.49 26 1.73 25 1.76
12 0.610 0.574 0.447- 22 1.65 21 1.66 5 1.87 4 1.88
13 0.648 0.725 0.450- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.641 0.422 0.443- 64 1.49 63 1.50 22 1.64 28 1.74
15 0.576 0.320 0.373- 66 1.49 65 1.49 30 1.73 28 1.75
16 0.571 0.366 0.568- 68 1.49 67 1.49 29 1.72 28 1.76
17 0.277 0.524 0.179- 33 0.98 7 1.65
18 0.304 0.511 0.347- 9 1.65 7 1.65
19 0.188 0.562 0.143- 40 0.97 8 1.68
20 0.128 0.597 0.264- 41 0.97 8 1.67
21 0.608 0.582 0.337- 54 0.98 12 1.66
22 0.630 0.499 0.471- 14 1.64 12 1.65
23 0.643 0.714 0.339- 61 0.97 13 1.68
24 0.695 0.766 0.465- 62 0.97 13 1.67
25 0.390 0.477 0.394- 10 1.74 9 1.75 11 1.76
26 0.341 0.461 0.562- 49 1.02 48 1.02 11 1.73
27 0.467 0.555 0.359- 51 1.02 50 1.02 10 1.73
28 0.595 0.369 0.461- 14 1.74 15 1.75 16 1.76
29 0.606 0.385 0.655- 69 1.02 70 1.02 16 1.72
30 0.611 0.258 0.335- 72 1.02 71 1.02 15 1.73
31 0.199 0.499 0.377- 1 1.10
32 0.218 0.579 0.342- 1 1.10
33 0.251 0.544 0.148- 17 0.98
34 0.257 0.375 0.335- 2 1.10
35 0.294 0.379 0.243- 2 1.10
36 0.235 0.380 0.225- 2 1.10
37 0.106 0.463 0.169- 3 1.10
38 0.116 0.439 0.282- 3 1.10
39 0.154 0.417 0.196- 3 1.10
40 0.170 0.585 0.100- 19 0.97
41 0.100 0.585 0.290- 20 0.97
42 0.372 0.560 0.263- 9 1.49
43 0.355 0.599 0.414- 9 1.49
44 0.469 0.423 0.406- 10 1.50
45 0.447 0.458 0.256- 10 1.49
46 0.339 0.374 0.437- 11 1.49
47 0.409 0.389 0.516- 11 1.49
48 0.309 0.477 0.551- 26 1.02
49 0.357 0.491 0.606- 26 1.02
50 0.490 0.570 0.313- 27 1.02
51 0.473 0.577 0.419- 27 1.02
52 0.646 0.640 0.568- 4 1.10
53 0.684 0.619 0.482- 4 1.10
54 0.620 0.625 0.315- 21 0.98
55 0.554 0.570 0.568- 5 1.10
56 0.531 0.543 0.464- 5 1.10
57 0.539 0.630 0.485- 5 1.10
58 0.599 0.826 0.465- 6 1.10
59 0.602 0.781 0.567- 6 1.10
60 0.568 0.751 0.479- 6 1.10
61 0.651 0.751 0.301- 23 0.97
62 0.696 0.801 0.510- 24 0.97
63 0.652 0.417 0.346- 14 1.50
64 0.680 0.401 0.498- 14 1.49
65 0.534 0.288 0.405- 15 1.49
66 0.568 0.363 0.293- 15 1.49
67 0.534 0.415 0.574- 16 1.49
68 0.554 0.297 0.579- 16 1.49
69 0.613 0.433 0.669- 29 1.02
70 0.633 0.356 0.668- 29 1.02
71 0.636 0.269 0.291- 30 1.02
72 0.620 0.220 0.377- 30 1.02
LATTYP: Found a simple orthorhombic cell.
ALAT = 15.0000000000
B/A-ratio = 1.3333333333
C/A-ratio = 2.0000000000
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, -15.0000000000)
A2 = ( 0.0000000000, 20.0000000000, 0.0000000000)
A3 = ( 30.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 9000.0000
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
position of ions in fractional coordinates (direct lattice)
0.210252970 0.527751310 0.318213780
0.262216480 0.397596200 0.269346390
0.132020560 0.456549110 0.219468030
0.649943510 0.638043310 0.494477880
0.553403680 0.580325690 0.495757890
0.600001350 0.775164490 0.494333290
0.264186090 0.490777210 0.276370390
0.163552170 0.536276810 0.237225040
0.355638550 0.539988460 0.352437880
0.444781820 0.475531120 0.353164970
0.369998670 0.422863290 0.476878570
0.610472920 0.574211160 0.446614410
0.647594600 0.724710040 0.449642270
0.640758580 0.421581400 0.442956070
0.575862150 0.320197860 0.372557990
0.570766390 0.366119010 0.567578120
0.276804890 0.523965610 0.178607460
0.304149840 0.511052230 0.347369640
0.188053110 0.562070880 0.142926060
0.128205380 0.597414980 0.264091450
0.608155330 0.582485170 0.336895490
0.630137540 0.499498500 0.470837230
0.643264410 0.713951790 0.339164870
0.695197470 0.766048700 0.465297030
0.390400980 0.477059950 0.394057410
0.340889540 0.460695660 0.562268680
0.466692470 0.555180010 0.359279190
0.595427240 0.369415560 0.461061900
0.605965980 0.384868220 0.654522160
0.610917730 0.257501960 0.335287020
0.198641290 0.499154630 0.376699990
0.218076190 0.578585180 0.342401680
0.251243620 0.543982110 0.147871060
0.257066330 0.374641440 0.335223670
0.293946680 0.378597490 0.242563150
0.235449400 0.380489500 0.224650460
0.105501650 0.462711760 0.169409550
0.116488230 0.438780310 0.281637580
0.154431490 0.416741870 0.195834660
0.169576540 0.585173860 0.099709290
0.099833050 0.585057890 0.290180320
0.372036130 0.559945190 0.262523920
0.354510800 0.598827760 0.413500100
0.468849580 0.423111950 0.405838310
0.446937210 0.458195030 0.256434740
0.338519310 0.373700430 0.436600800
0.409471130 0.388627500 0.516170060
0.309264590 0.477159580 0.551336100
0.356900500 0.491058220 0.606284750
0.489670090 0.570182890 0.313382320
0.472566110 0.577402930 0.419239030
0.645804450 0.639597710 0.567569900
0.683999130 0.619249310 0.482034510
0.620486180 0.624874900 0.315096600
0.553539490 0.570411580 0.567757300
0.531390850 0.543412320 0.463915640
0.538935710 0.630354310 0.484783800
0.599250860 0.825581720 0.464965520
0.602061500 0.780671730 0.567280010
0.567931470 0.750982620 0.479142070
0.651306830 0.751342200 0.301209480
0.695549020 0.801101030 0.509914190
0.652307650 0.416539350 0.346203790
0.679944280 0.401216930 0.497733980
0.534103810 0.288181750 0.405425410
0.567709100 0.363060400 0.292961060
0.533577840 0.415498730 0.573751090
0.553550710 0.296694860 0.579264740
0.612549680 0.433450600 0.669464580
0.632983640 0.355754580 0.667608250
0.635537220 0.268564990 0.291023730
0.620466100 0.219738100 0.376522380
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)
0.21025297 0.52775131 0.31821378
0.26221648 0.39759620 0.26934639
0.13202056 0.45654911 0.21946803
0.64994351 0.63804331 0.49447788
0.55340368 0.58032569 0.49575789
0.60000135 0.77516449 0.49433329
0.26418609 0.49077721 0.27637039
0.16355217 0.53627681 0.23722504
0.35563855 0.53998846 0.35243788
0.44478182 0.47553112 0.35316497
0.36999867 0.42286329 0.47687857
0.61047292 0.57421116 0.44661441
0.64759460 0.72471004 0.44964227
0.64075858 0.42158140 0.44295607
0.57586215 0.32019786 0.37255799
0.57076639 0.36611901 0.56757812
0.27680489 0.52396561 0.17860746
0.30414984 0.51105223 0.34736964
0.18805311 0.56207088 0.14292606
0.12820538 0.59741498 0.26409145
0.60815533 0.58248517 0.33689549
0.63013754 0.49949850 0.47083723
0.64326441 0.71395179 0.33916487
0.69519747 0.76604870 0.46529703
0.39040098 0.47705995 0.39405741
0.34088954 0.46069566 0.56226868
0.46669247 0.55518001 0.35927919
0.59542724 0.36941556 0.46106190
0.60596598 0.38486822 0.65452216
0.61091773 0.25750196 0.33528702
0.19864129 0.49915463 0.37669999
0.21807619 0.57858518 0.34240168
0.25124362 0.54398211 0.14787106
0.25706633 0.37464144 0.33522367
0.29394668 0.37859749 0.24256315
0.23544940 0.38048950 0.22465046
0.10550165 0.46271176 0.16940955
0.11648823 0.43878031 0.28163758
0.15443149 0.41674187 0.19583466
0.16957654 0.58517386 0.09970929
0.09983305 0.58505789 0.29018032
0.37203613 0.55994519 0.26252392
0.35451080 0.59882776 0.41350010
0.46884958 0.42311195 0.40583831
0.44693721 0.45819503 0.25643474
0.33851931 0.37370043 0.43660080
0.40947113 0.38862750 0.51617006
0.30926459 0.47715958 0.55133610
0.35690050 0.49105822 0.60628475
0.48967009 0.57018289 0.31338232
0.47256611 0.57740293 0.41923903
0.64580445 0.63959771 0.56756990
0.68399913 0.61924931 0.48203451
0.62048618 0.62487490 0.31509660
0.55353949 0.57041158 0.56775730
0.53139085 0.54341232 0.46391564
0.53893571 0.63035431 0.48478380
0.59925086 0.82558172 0.46496552
0.60206150 0.78067173 0.56728001
0.56793147 0.75098262 0.47914207
0.65130683 0.75134220 0.30120948
0.69554902 0.80110103 0.50991419
0.65230765 0.41653935 0.34620379
0.67994428 0.40121693 0.49773398
0.53410381 0.28818175 0.40542541
0.56770910 0.36306040 0.29296106
0.53357784 0.41549873 0.57375109
0.55355071 0.29669486 0.57926474
0.61254968 0.43345060 0.66946458
0.63298364 0.35575458 0.66760825
0.63553722 0.26856499 0.29102373
0.62046610 0.21973810 0.37652238
position of ions in cartesian coordinates (Angst):
6.30758910 10.55502620 4.77320670
7.86649440 7.95192400 4.04019585
3.96061680 9.13098220 3.29202045
19.49830530 12.76086620 7.41716820
16.60211040 11.60651380 7.43636835
18.00004050 15.50328980 7.41499935
7.92558270 9.81554420 4.14555585
4.90656510 10.72553620 3.55837560
10.66915650 10.79976920 5.28656820
13.34345460 9.51062240 5.29747455
11.09996010 8.45726580 7.15317855
18.31418760 11.48422320 6.69921615
19.42783800 14.49420080 6.74463405
19.22275740 8.43162800 6.64434105
17.27586450 6.40395720 5.58836985
17.12299170 7.32238020 8.51367180
8.30414670 10.47931220 2.67911190
9.12449520 10.22104460 5.21054460
5.64159330 11.24141760 2.14389090
3.84616140 11.94829960 3.96137175
18.24465990 11.64970340 5.05343235
18.90412620 9.98997000 7.06255845
19.29793230 14.27903580 5.08747305
20.85592410 15.32097400 6.97945545
11.71202940 9.54119900 5.91086115
10.22668620 9.21391320 8.43403020
14.00077410 11.10360020 5.38918785
17.86281720 7.38831120 6.91592850
18.17897940 7.69736440 9.81783240
18.32753190 5.15003920 5.02930530
5.95923870 9.98309260 5.65049985
6.54228570 11.57170360 5.13602520
7.53730860 10.87964220 2.21806590
7.71198990 7.49282880 5.02835505
8.81840040 7.57194980 3.63844725
7.06348200 7.60979000 3.36975690
3.16504950 9.25423520 2.54114325
3.49464690 8.77560620 4.22456370
4.63294470 8.33483740 2.93751990
5.08729620 11.70347720 1.49563935
2.99499150 11.70115780 4.35270480
11.16108390 11.19890380 3.93785880
10.63532400 11.97655520 6.20250150
14.06548740 8.46223900 6.08757465
13.40811630 9.16390060 3.84652110
10.15557930 7.47400860 6.54901200
12.28413390 7.77255000 7.74255090
9.27793770 9.54319160 8.27004150
10.70701500 9.82116440 9.09427125
14.69010270 11.40365780 4.70073480
14.17698330 11.54805860 6.28858545
19.37413350 12.79195420 8.51354850
20.51997390 12.38498620 7.23051765
18.61458540 12.49749800 4.72644900
16.60618470 11.40823160 8.51635950
15.94172550 10.86824640 6.95873460
16.16807130 12.60708620 7.27175700
17.97752580 16.51163440 6.97448280
18.06184500 15.61343460 8.50920015
17.03794410 15.01965240 7.18713105
19.53920490 15.02684400 4.51814220
20.86647060 16.02202060 7.64871285
19.56922950 8.33078700 5.19305685
20.39832840 8.02433860 7.46600970
16.02311430 5.76363500 6.08138115
17.03127300 7.26120800 4.39441590
16.00733520 8.30997460 8.60626635
16.60652130 5.93389720 8.68897110
18.37649040 8.66901200 10.04196870
18.98950920 7.11509160 10.01412375
19.06611660 5.37129980 4.36535595
18.61398300 4.39476200 5.64783570
--------------------------------------------------------------------------------------------------------
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 563010. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7978. 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 2384
Maximum index for augmentation-charges 1427 (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) : 0.1449519E+04 (-0.4419951E+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 = 14404.18773628
-Hartree energ DENC = -19922.21260881
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.94088395
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.00981644
eigenvalues EBANDS = -1102.25639665
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1449.51938340 eV
energy without entropy = 1449.50956697 energy(sigma->0) = 1449.51611126
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 435
total energy-change (2. order) :-0.1224100E+04 (-0.1149582E+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 = 14404.18773628
-Hartree energ DENC = -19922.21260881
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.94088395
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05487712
eigenvalues EBANDS = -2326.40183151
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 225.41900922 eV
energy without entropy = 225.36413210 energy(sigma->0) = 225.40071685
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5877015E+03 (-0.5843559E+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 = 14404.18773628
-Hartree energ DENC = -19922.21260881
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.94088395
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02201402
eigenvalues EBANDS = -2914.07043818
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -362.28246055 eV
energy without entropy = -362.30447457 energy(sigma->0) = -362.28979856
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7099592E+02 (-0.7073449E+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 = 14404.18773628
-Hartree energ DENC = -19922.21260881
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.94088395
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03931791
eigenvalues EBANDS = -2985.08366307
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.27838155 eV
energy without entropy = -433.31769946 energy(sigma->0) = -433.29148752
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1588363E+01 (-0.1585915E+01)
number of electron 184.0000106 magnetization
augmentation part 8.2842323 magnetization
Broyden mixing:
rms(total) = 0.42595E+01 rms(broyden)= 0.42570E+01
rms(prec ) = 0.44193E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14404.18773628
-Hartree energ DENC = -19922.21260881
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.94088395
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03954729
eigenvalues EBANDS = -2986.67225543
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.86674453 eV
energy without entropy = -434.90629182 energy(sigma->0) = -434.87992696
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4585537E+02 (-0.1475290E+02)
number of electron 184.0000088 magnetization
augmentation part 6.3920340 magnetization
Broyden mixing:
rms(total) = 0.20795E+01 rms(broyden)= 0.20787E+01
rms(prec ) = 0.21179E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1513
1.1513
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14404.18773628
-Hartree energ DENC = -20350.46654942
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.21391997
PAW double counting = 10121.36321783 -9975.86902403
entropy T*S EENTRO = 0.04939383
eigenvalues EBANDS = -2532.73177680
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.01137674 eV
energy without entropy = -389.06077058 energy(sigma->0) = -389.02784136
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3446351E+01 (-0.1354645E+01)
number of electron 184.0000086 magnetization
augmentation part 6.0998995 magnetization
Broyden mixing:
rms(total) = 0.10398E+01 rms(broyden)= 0.10395E+01
rms(prec ) = 0.10650E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2866
1.2866 1.2866
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14404.18773628
-Hartree energ DENC = -20493.41013409
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.40709577
PAW double counting = 15016.02113584 -14871.24843844
entropy T*S EENTRO = 0.02850889
eigenvalues EBANDS = -2393.79263585
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.56502599 eV
energy without entropy = -385.59353488 energy(sigma->0) = -385.57452895
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1459473E+01 (-0.2257724E+00)
number of electron 184.0000086 magnetization
augmentation part 6.1957082 magnetization
Broyden mixing:
rms(total) = 0.43537E+00 rms(broyden)= 0.43529E+00
rms(prec ) = 0.45468E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4728
2.2710 1.0737 1.0737
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14404.18773628
-Hartree energ DENC = -20566.72140467
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.37093042
PAW double counting = 17227.27519610 -17082.71300362
entropy T*S EENTRO = 0.03519892
eigenvalues EBANDS = -2322.78191184
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.10555280 eV
energy without entropy = -384.14075172 energy(sigma->0) = -384.11728577
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.5418832E+00 (-0.1643893E+00)
number of electron 184.0000086 magnetization
augmentation part 6.1683903 magnetization
Broyden mixing:
rms(total) = 0.13067E+00 rms(broyden)= 0.13053E+00
rms(prec ) = 0.14890E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3170
2.2882 1.1087 0.9356 0.9356
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14404.18773628
-Hartree energ DENC = -20649.43481501
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.55056814
PAW double counting = 18918.38087965 -18774.12655641
entropy T*S EENTRO = 0.01828581
eigenvalues EBANDS = -2243.38147368
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.56366962 eV
energy without entropy = -383.58195543 energy(sigma->0) = -383.56976489
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.7970942E-01 (-0.1675184E-01)
number of electron 184.0000086 magnetization
augmentation part 6.1597730 magnetization
Broyden mixing:
rms(total) = 0.91725E-01 rms(broyden)= 0.91672E-01
rms(prec ) = 0.10842E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2813
2.2903 1.1765 0.9827 0.9784 0.9784
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14404.18773628
-Hartree energ DENC = -20666.59779281
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.99216653
PAW double counting = 18980.40824091 -18836.12382718
entropy T*S EENTRO = 0.03638302
eigenvalues EBANDS = -2226.62857254
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48396020 eV
energy without entropy = -383.52034321 energy(sigma->0) = -383.49608787
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3314118E-01 (-0.8797283E-02)
number of electron 184.0000086 magnetization
augmentation part 6.1578967 magnetization
Broyden mixing:
rms(total) = 0.73283E-01 rms(broyden)= 0.73121E-01
rms(prec ) = 0.88275E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2376
2.1912 1.6077 1.0451 1.0451 0.7681 0.7681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14404.18773628
-Hartree energ DENC = -20680.97430876
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.27258021
PAW double counting = 18998.81654579 -18854.48667706
entropy T*S EENTRO = 0.04459924
eigenvalues EBANDS = -2212.55300032
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45081902 eV
energy without entropy = -383.49541826 energy(sigma->0) = -383.46568543
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1568332E-01 (-0.8342492E-02)
number of electron 184.0000086 magnetization
augmentation part 6.1534430 magnetization
Broyden mixing:
rms(total) = 0.59025E-01 rms(broyden)= 0.58815E-01
rms(prec ) = 0.72975E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1977
2.1928 1.7118 1.0634 1.0634 0.9067 0.9067 0.5389
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14404.18773628
-Hartree energ DENC = -20693.98267662
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.50094460
PAW double counting = 18983.06132395 -18838.69239052
entropy T*S EENTRO = 0.04380241
eigenvalues EBANDS = -2199.79558140
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43513570 eV
energy without entropy = -383.47893811 energy(sigma->0) = -383.44973650
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.6859256E-02 (-0.1031528E-01)
number of electron 184.0000085 magnetization
augmentation part 6.1501119 magnetization
Broyden mixing:
rms(total) = 0.82148E-01 rms(broyden)= 0.81973E-01
rms(prec ) = 0.95534E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1719
2.2928 2.2928 1.1282 1.1282 0.8844 0.6702 0.6702 0.3086
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14404.18773628
-Hartree energ DENC = -20705.78708851
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.70521347
PAW double counting = 18984.00020678 -18839.60657189
entropy T*S EENTRO = 0.04669392
eigenvalues EBANDS = -2188.21617209
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42827645 eV
energy without entropy = -383.47497037 energy(sigma->0) = -383.44384109
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) : 0.1310865E-01 (-0.1318606E-01)
number of electron 184.0000086 magnetization
augmentation part 6.1533609 magnetization
Broyden mixing:
rms(total) = 0.45528E-01 rms(broyden)= 0.45143E-01
rms(prec ) = 0.54588E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2272
2.8505 2.6289 1.0704 1.0704 0.9392 0.8775 0.8775 0.4227 0.3078
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14404.18773628
-Hartree energ DENC = -20716.83879449
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.85846560
PAW double counting = 18965.37335251 -18820.94715935
entropy T*S EENTRO = 0.04694620
eigenvalues EBANDS = -2177.33742014
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41516779 eV
energy without entropy = -383.46211399 energy(sigma->0) = -383.43081653
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.2687680E-02 (-0.1381200E-02)
number of electron 184.0000086 magnetization
augmentation part 6.1507792 magnetization
Broyden mixing:
rms(total) = 0.23507E-01 rms(broyden)= 0.23460E-01
rms(prec ) = 0.30287E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2502
3.3526 2.4915 1.1619 1.0978 1.0978 0.9319 0.9319 0.6940 0.4006 0.3425
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14404.18773628
-Hartree energ DENC = -20733.21075339
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09314689
PAW double counting = 18942.88190086 -18798.42639682
entropy T*S EENTRO = 0.04739916
eigenvalues EBANDS = -2161.22721869
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41248011 eV
energy without entropy = -383.45987927 energy(sigma->0) = -383.42827983
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.8153969E-02 (-0.7713520E-03)
number of electron 184.0000086 magnetization
augmentation part 6.1485126 magnetization
Broyden mixing:
rms(total) = 0.19367E-01 rms(broyden)= 0.19337E-01
rms(prec ) = 0.23807E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2378
3.5241 2.4870 1.2467 1.2467 1.0471 0.9092 0.9092 0.7656 0.7656 0.3574
0.3574
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14404.18773628
-Hartree energ DENC = -20742.86672033
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19224271
PAW double counting = 18928.70422740 -18784.24544910
entropy T*S EENTRO = 0.04921271
eigenvalues EBANDS = -2151.68358935
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42063408 eV
energy without entropy = -383.46984680 energy(sigma->0) = -383.43703832
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.8344339E-02 (-0.5430463E-03)
number of electron 184.0000086 magnetization
augmentation part 6.1479007 magnetization
Broyden mixing:
rms(total) = 0.22459E-01 rms(broyden)= 0.22357E-01
rms(prec ) = 0.25858E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2127
3.5897 2.4794 1.2331 1.2331 0.9638 0.9638 1.0870 0.7855 0.7499 0.7499
0.3585 0.3585
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14404.18773628
-Hartree energ DENC = -20748.05744272
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21743053
PAW double counting = 18919.42188846 -18774.96133438
entropy T*S EENTRO = 0.05104815
eigenvalues EBANDS = -2146.53001035
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42897842 eV
energy without entropy = -383.48002657 energy(sigma->0) = -383.44599447
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) :-0.5833277E-02 (-0.2089384E-03)
number of electron 184.0000086 magnetization
augmentation part 6.1481636 magnetization
Broyden mixing:
rms(total) = 0.14077E-01 rms(broyden)= 0.14074E-01
rms(prec ) = 0.16709E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3180
4.2551 2.5400 2.1883 0.9532 0.9532 1.1485 1.0131 1.0131 0.8146 0.8146
0.7261 0.3574 0.3574
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14404.18773628
-Hartree energ DENC = -20750.92746204
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22651255
PAW double counting = 18920.31292130 -18775.85111517
entropy T*S EENTRO = 0.05055783
eigenvalues EBANDS = -2143.67566804
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43481170 eV
energy without entropy = -383.48536953 energy(sigma->0) = -383.45166431
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7270025E-02 (-0.1784582E-03)
number of electron 184.0000086 magnetization
augmentation part 6.1480277 magnetization
Broyden mixing:
rms(total) = 0.15348E-01 rms(broyden)= 0.15335E-01
rms(prec ) = 0.17265E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2767
4.4009 2.5135 2.2167 0.9206 0.9206 1.1450 0.9940 0.9940 0.8478 0.8478
0.6785 0.6785 0.3579 0.3579
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14404.18773628
-Hartree energ DENC = -20755.88791685
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25039371
PAW double counting = 18915.99565302 -18771.53278484
entropy T*S EENTRO = 0.04973119
eigenvalues EBANDS = -2138.74659983
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44208172 eV
energy without entropy = -383.49181291 energy(sigma->0) = -383.45865879
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.8521024E-03 (-0.1500977E-03)
number of electron 184.0000086 magnetization
augmentation part 6.1483105 magnetization
Broyden mixing:
rms(total) = 0.81113E-02 rms(broyden)= 0.80921E-02
rms(prec ) = 0.96569E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3422
5.4009 2.6701 2.4102 0.9990 0.9990 1.1859 1.0617 1.0617 0.7883 0.7883
0.7540 0.7540 0.5440 0.3581 0.3581
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14404.18773628
-Hartree energ DENC = -20756.45123994
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25445359
PAW double counting = 18915.15931231 -18770.69624585
entropy T*S EENTRO = 0.05054573
eigenvalues EBANDS = -2138.18920155
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44293383 eV
energy without entropy = -383.49347956 energy(sigma->0) = -383.45978240
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.6105516E-02 (-0.6399375E-04)
number of electron 184.0000086 magnetization
augmentation part 6.1480116 magnetization
Broyden mixing:
rms(total) = 0.39327E-02 rms(broyden)= 0.38968E-02
rms(prec ) = 0.50539E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3695
5.7768 2.8579 2.3897 1.4783 1.1499 1.1499 0.9204 0.9204 0.8568 0.8568
0.7787 0.7787 0.6409 0.6409 0.3580 0.3580
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14404.18773628
-Hartree energ DENC = -20759.07507694
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26195430
PAW double counting = 18916.06228636 -18771.59851639
entropy T*S EENTRO = 0.05053479
eigenvalues EBANDS = -2135.57966334
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44903934 eV
energy without entropy = -383.49957413 energy(sigma->0) = -383.46588427
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.5129939E-02 (-0.3977140E-04)
number of electron 184.0000086 magnetization
augmentation part 6.1481215 magnetization
Broyden mixing:
rms(total) = 0.28015E-02 rms(broyden)= 0.27954E-02
rms(prec ) = 0.35452E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3963
6.1324 2.9864 2.4137 2.0185 0.9476 0.9476 1.1249 1.1249 0.8766 0.8766
0.8359 0.7366 0.7366 0.6311 0.6311 0.3580 0.3580
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14404.18773628
-Hartree energ DENC = -20759.93429685
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25537619
PAW double counting = 18918.93614259 -18774.47130817
entropy T*S EENTRO = 0.05026872
eigenvalues EBANDS = -2134.71979364
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45416928 eV
energy without entropy = -383.50443800 energy(sigma->0) = -383.47092552
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.4718498E-02 (-0.2398713E-04)
number of electron 184.0000086 magnetization
augmentation part 6.1481116 magnetization
Broyden mixing:
rms(total) = 0.22592E-02 rms(broyden)= 0.22575E-02
rms(prec ) = 0.27311E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5023
7.1864 3.4669 2.3806 2.3806 0.9258 0.9258 1.2641 1.0818 1.0818 1.0535
1.0535 0.7636 0.7636 0.7625 0.6178 0.6178 0.3580 0.3580
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14404.18773628
-Hartree energ DENC = -20760.59609703
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.24941585
PAW double counting = 18923.04937726 -18778.58376354
entropy T*S EENTRO = 0.05027234
eigenvalues EBANDS = -2134.05753454
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45888778 eV
energy without entropy = -383.50916012 energy(sigma->0) = -383.47564523
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.3069735E-02 (-0.1662150E-04)
number of electron 184.0000086 magnetization
augmentation part 6.1480376 magnetization
Broyden mixing:
rms(total) = 0.19072E-02 rms(broyden)= 0.19048E-02
rms(prec ) = 0.22018E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5277
7.6095 3.8127 2.4454 2.4454 0.9226 0.9226 1.2156 1.2156 1.1668 1.0132
1.0132 0.8499 0.8499 0.7775 0.7775 0.6364 0.6364 0.3580 0.3580
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14404.18773628
-Hartree energ DENC = -20761.19488628
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.24592722
PAW double counting = 18923.66805213 -18779.20184585
entropy T*S EENTRO = 0.05039006
eigenvalues EBANDS = -2133.45903667
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46195752 eV
energy without entropy = -383.51234757 energy(sigma->0) = -383.47875420
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1185929E-02 (-0.6464233E-05)
number of electron 184.0000086 magnetization
augmentation part 6.1479057 magnetization
Broyden mixing:
rms(total) = 0.82158E-03 rms(broyden)= 0.81427E-03
rms(prec ) = 0.10002E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5252
7.6497 3.9917 2.4883 2.4883 1.4598 0.9241 0.9241 1.2490 1.0775 1.0775
1.0464 1.0464 0.7916 0.7916 0.7630 0.7630 0.6278 0.6278 0.3580 0.3580
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14404.18773628
-Hartree energ DENC = -20761.34003084
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.24481711
PAW double counting = 18923.52720693 -18779.06128233
entropy T*S EENTRO = 0.05036962
eigenvalues EBANDS = -2133.31366582
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46314344 eV
energy without entropy = -383.51351306 energy(sigma->0) = -383.47993332
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 246
total energy-change (2. order) :-0.6232125E-03 (-0.1915346E-05)
number of electron 184.0000086 magnetization
augmentation part 6.1478473 magnetization
Broyden mixing:
rms(total) = 0.11146E-02 rms(broyden)= 0.11127E-02
rms(prec ) = 0.12608E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5872
7.9112 4.6415 2.4783 2.4783 2.0710 1.5221 0.9195 0.9195 1.1182 1.1182
0.9663 0.9663 0.9518 0.9518 0.8012 0.7666 0.7666 0.6338 0.6338 0.3580
0.3580
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14404.18773628
-Hartree energ DENC = -20761.37718495
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.24385764
PAW double counting = 18922.91362645 -18778.44795807
entropy T*S EENTRO = 0.05036235
eigenvalues EBANDS = -2133.27591195
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46376666 eV
energy without entropy = -383.51412901 energy(sigma->0) = -383.48055411
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 246
total energy-change (2. order) :-0.5364033E-03 (-0.2566677E-05)
number of electron 184.0000086 magnetization
augmentation part 6.1478528 magnetization
Broyden mixing:
rms(total) = 0.54631E-03 rms(broyden)= 0.54521E-03
rms(prec ) = 0.63056E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5972
8.0755 4.9478 2.6791 2.6791 2.0727 0.9215 0.9215 1.1547 1.1547 1.2459
1.1105 1.1105 1.0149 0.8033 0.8033 0.8529 0.8050 0.8050 0.3580 0.3580
0.6320 0.6320
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14404.18773628
-Hartree energ DENC = -20761.43795245
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.24315833
PAW double counting = 18922.91035268 -18778.44487650
entropy T*S EENTRO = 0.05033569
eigenvalues EBANDS = -2133.21476270
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46430306 eV
energy without entropy = -383.51463876 energy(sigma->0) = -383.48108163
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.1530949E-03 (-0.5613500E-06)
number of electron 184.0000086 magnetization
augmentation part 6.1478794 magnetization
Broyden mixing:
rms(total) = 0.37019E-03 rms(broyden)= 0.36826E-03
rms(prec ) = 0.43064E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6251
8.3589 5.2950 2.8155 2.6427 1.7983 1.7983 1.2461 1.2461 0.9213 0.9213
1.1158 1.1158 1.0974 0.9503 0.9503 0.7777 0.7777 0.7835 0.7835 0.6326
0.6326 0.3580 0.3580
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14404.18773628
-Hartree energ DENC = -20761.45349310
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.24283594
PAW double counting = 18922.73096184 -18778.26532905
entropy T*S EENTRO = 0.05035695
eigenvalues EBANDS = -2133.19923061
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46445616 eV
energy without entropy = -383.51481310 energy(sigma->0) = -383.48124180
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1109328E-03 (-0.4671479E-06)
number of electron 184.0000086 magnetization
augmentation part 6.1478927 magnetization
Broyden mixing:
rms(total) = 0.24850E-03 rms(broyden)= 0.24726E-03
rms(prec ) = 0.29577E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6184
8.4891 5.5376 3.0350 2.4628 2.1408 1.3585 1.3585 1.2220 1.2220 0.9214
0.9214 1.1119 1.1119 0.9683 0.9683 0.3580 0.3580 0.7768 0.7768 0.8308
0.8308 0.8166 0.6323 0.6323
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14404.18773628
-Hartree energ DENC = -20761.46706299
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.24247205
PAW double counting = 18922.72980084 -18778.26408006
entropy T*S EENTRO = 0.05033484
eigenvalues EBANDS = -2133.18547365
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46456709 eV
energy without entropy = -383.51490193 energy(sigma->0) = -383.48134537
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.5369045E-04 (-0.1859159E-06)
number of electron 184.0000086 magnetization
augmentation part 6.1478961 magnetization
Broyden mixing:
rms(total) = 0.15985E-03 rms(broyden)= 0.15967E-03
rms(prec ) = 0.19117E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6493
8.4691 5.7691 3.1053 2.4407 2.4407 1.6731 1.6731 1.3761 1.1869 1.1869
0.9211 0.9211 1.0943 1.0943 0.9907 0.3580 0.3580 0.8960 0.8960 0.7758
0.7758 0.6323 0.6323 0.7831 0.7831
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14404.18773628
-Hartree energ DENC = -20761.47527396
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.24258572
PAW double counting = 18922.75820998 -18778.29252658
entropy T*S EENTRO = 0.05034372
eigenvalues EBANDS = -2133.17740153
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46462078 eV
energy without entropy = -383.51496449 energy(sigma->0) = -383.48140202
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.5378494E-04 (-0.2183375E-06)
number of electron 184.0000086 magnetization
augmentation part 6.1478983 magnetization
Broyden mixing:
rms(total) = 0.24770E-03 rms(broyden)= 0.24695E-03
rms(prec ) = 0.28096E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6894
8.6132 6.3001 3.7032 2.7203 2.2955 2.0911 1.4634 1.4634 0.9212 0.9212
1.1355 1.1355 1.2158 1.0177 1.0177 0.3580 0.3580 1.0156 0.6321 0.6321
0.7772 0.7772 0.9016 0.9016 0.7775 0.7775
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14404.18773628
-Hartree energ DENC = -20761.48634035
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.24268537
PAW double counting = 18922.75285383 -18778.28724242
entropy T*S EENTRO = 0.05036441
eigenvalues EBANDS = -2133.16643727
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46467456 eV
energy without entropy = -383.51503897 energy(sigma->0) = -383.48146270
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.2772281E-04 (-0.1366326E-06)
number of electron 184.0000086 magnetization
augmentation part 6.1478890 magnetization
Broyden mixing:
rms(total) = 0.13746E-03 rms(broyden)= 0.13737E-03
rms(prec ) = 0.15234E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6752
8.7041 6.4487 3.9200 2.6856 2.4055 2.1085 1.1268 1.1268 0.9209 0.9209
1.2525 1.2525 1.0801 1.0801 1.1516 1.0779 1.0779 0.3580 0.3580 0.8875
0.8875 0.7774 0.7774 0.7895 0.7895 0.6322 0.6322
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14404.18773628
-Hartree energ DENC = -20761.49585560
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.24266100
PAW double counting = 18922.73997765 -18778.27434497
entropy T*S EENTRO = 0.05035488
eigenvalues EBANDS = -2133.15693713
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46470229 eV
energy without entropy = -383.51505716 energy(sigma->0) = -383.48148725
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.4840298E-05 (-0.4710621E-07)
number of electron 184.0000086 magnetization
augmentation part 6.1478890 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14404.18773628
-Hartree energ DENC = -20761.49706565
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.24264413
PAW double counting = 18922.74826169 -18778.28259853
entropy T*S EENTRO = 0.05035009
eigenvalues EBANDS = -2133.15574073
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46470713 eV
energy without entropy = -383.51505721 energy(sigma->0) = -383.48149049
--------------------------------------------------------------------------------------------------------
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 -57.5854 2 -57.4253 3 -57.9656 4 -57.6557 5 -57.5659
6 -58.0274 7 -93.0690 8 -93.5226 9 -93.0522 10 -92.7843
11 -92.7671 12 -93.1860 13 -93.5819 14 -93.1327 15 -92.8167
16 -92.7801 17 -79.3699 18 -79.7119 19 -80.4305 20 -80.2467
21 -79.5189 22 -79.8142 23 -80.5066 24 -80.3049 25 -71.9724
26 -72.2129 27 -72.2507 28 -71.9298 29 -72.1435 30 -72.3212
31 -41.7006 32 -41.6062 33 -43.4129 34 -41.2202 35 -41.1755
36 -41.2816 37 -41.7615 38 -41.7987 39 -41.7312 40 -44.7563
41 -44.6927 42 -39.7528 43 -39.7313 44 -39.6999 45 -39.7596
46 -39.7173 47 -39.7949 48 -42.9092 49 -42.9288 50 -42.9000
51 -42.9701 52 -41.7711 53 -41.6861 54 -43.5457 55 -41.4076
56 -41.3493 57 -41.4847 58 -41.8253 59 -41.8504 60 -41.7994
61 -44.8269 62 -44.7443 63 -39.9131 64 -39.8432 65 -39.8381
66 -39.8233 67 -39.7272 68 -39.7862 69 -42.9062 70 -42.9077
71 -43.0261 72 -43.0475
E-fermi : -5.1738 XC(G=0): -1.0322 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0694 2.00000
2 -25.0079 2.00000
3 -24.5222 2.00000
4 -24.4521 2.00000
5 -24.1640 2.00000
6 -24.0628 2.00000
7 -23.6535 2.00000
8 -23.5306 2.00000
9 -20.5132 2.00000
10 -20.5085 2.00000
11 -20.3242 2.00000
12 -20.3192 2.00000
13 -19.5424 2.00000
14 -19.5328 2.00000
15 -17.3026 2.00000
16 -17.2268 2.00000
17 -16.8180 2.00000
18 -16.6992 2.00000
19 -16.4166 2.00000
20 -16.2755 2.00000
21 -13.7190 2.00000
22 -13.5936 2.00000
23 -13.3750 2.00000
24 -13.2284 2.00000
25 -12.8048 2.00000
26 -12.7543 2.00000
27 -12.5704 2.00000
28 -12.5126 2.00000
29 -12.2650 2.00000
30 -12.1355 2.00000
31 -11.7041 2.00000
32 -11.6261 2.00000
33 -11.4356 2.00000
34 -11.3556 2.00000
35 -11.3060 2.00000
36 -11.3040 2.00000
37 -10.5626 2.00000
38 -10.5138 2.00000
39 -10.2499 2.00000
40 -10.1736 2.00000
41 -10.0192 2.00000
42 -9.9218 2.00000
43 -9.8587 2.00000
44 -9.7824 2.00000
45 -9.6596 2.00000
46 -9.6376 2.00000
47 -9.5523 2.00000
48 -9.5221 2.00000
49 -9.4472 2.00000
50 -9.3910 2.00000
51 -9.2846 2.00000
52 -9.1920 2.00000
53 -9.1638 2.00000
54 -9.1013 2.00000
55 -9.0781 2.00000
56 -8.9396 2.00000
57 -8.8116 2.00000
58 -8.7136 2.00000
59 -8.6406 2.00000
60 -8.6329 2.00000
61 -8.4734 2.00000
62 -8.4409 2.00000
63 -8.2233 2.00000
64 -8.1781 2.00000
65 -8.1081 2.00000
66 -8.0702 2.00000
67 -7.9256 2.00000
68 -7.9224 2.00000
69 -7.8654 2.00000
70 -7.7900 2.00000
71 -7.5282 2.00000
72 -7.4619 2.00000
73 -7.4350 2.00000
74 -7.3501 2.00000
75 -7.1941 2.00000
76 -7.1094 2.00000
77 -7.0609 2.00000
78 -7.0407 2.00000
79 -6.8802 2.00000
80 -6.8526 2.00000
81 -6.7739 2.00000
82 -6.7301 2.00000
83 -6.7122 2.00000
84 -6.5652 2.00000
85 -6.0978 2.00000
86 -6.0492 2.00000
87 -5.9516 2.00000
88 -5.8909 2.00000
89 -5.3843 2.05949
90 -5.3841 2.05935
91 -5.3339 1.98040
92 -5.3085 1.90074
93 -0.8343 -0.00000
94 -0.7636 -0.00000
95 -0.3709 -0.00000
96 -0.3109 -0.00000
97 -0.1956 -0.00000
98 -0.1084 -0.00000
99 -0.0481 -0.00000
100 -0.0151 -0.00000
101 0.1492 -0.00000
102 0.2522 0.00000
103 0.2876 0.00000
104 0.3422 0.00000
105 0.3845 0.00000
106 0.4084 0.00000
107 0.5250 0.00000
108 0.5365 0.00000
109 0.5618 0.00000
110 0.6120 0.00000
111 0.6556 0.00000
112 0.6674 0.00000
113 0.6755 0.00000
114 0.7039 0.00000
115 0.7497 0.00000
116 0.7762 0.00000
117 0.8068 0.00000
118 0.8205 0.00000
119 0.8397 0.00000
120 0.8554 0.00000
121 0.9111 0.00000
122 0.9217 0.00000
123 0.9351 0.00000
124 1.0508 0.00000
125 1.0629 0.00000
126 1.0815 0.00000
127 1.0976 0.00000
128 1.1172 0.00000
129 1.1614 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.180 13.537 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.537 17.999 0.002 0.004 -0.001 -0.006 -0.014 0.005
0.001 0.002 -4.316 0.001 -0.003 8.446 -0.003 0.005
0.003 0.004 0.001 -4.314 0.001 -0.003 8.442 -0.002
-0.001 -0.001 -0.003 0.001 -4.310 0.005 -0.002 8.435
-0.004 -0.006 8.446 -0.003 0.005 -18.663 0.005 -0.009
-0.010 -0.014 -0.003 8.442 -0.002 0.005 -18.654 0.003
0.004 0.005 0.005 -0.002 8.435 -0.009 0.003 -18.641
total augmentation occupancy for first ion, spin component: 1
7.247 -3.070 0.103 0.204 -0.037 0.015 0.032 -0.006
-3.070 1.328 -0.077 -0.160 0.036 -0.008 -0.018 0.004
0.103 -0.077 1.590 -0.000 -0.004 0.137 -0.003 0.005
0.204 -0.160 -0.000 1.586 0.001 -0.003 0.131 -0.002
-0.037 0.036 -0.004 0.001 1.599 0.005 -0.002 0.124
0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001
0.032 -0.018 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.006 0.004 0.005 -0.002 0.124 0.001 -0.000 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 5001.25201 3982.49130 5420.43164 646.38852 -455.61914 1354.39269
Hartree 6977.28038 6117.33215 7666.88929 546.00849 -383.58328 1302.92696
E(xc) -723.82984 -724.13507 -723.91978 0.27481 -0.29882 -0.05651
Local -13970.05122-12088.94141-15054.63141 -1184.50983 817.48669 -2659.03013
n-local -65.27839 -62.94777 -64.75584 0.01159 -0.24491 -1.25675
augment 10.94851 10.20125 10.07932 -0.36277 1.46374 -0.05861
Kinetic 2746.16970 2742.17563 2722.05283 -7.50781 20.80561 3.49236
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.7461047 -11.0611761 -11.0911925 0.3030145 0.0098856 0.4100084
in kB -1.9130184 -1.9691073 -1.9744508 0.0539425 0.0017598 0.0729896
external PRESSURE = -1.9521922 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 9000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.978E+02 -.309E+02 -.107E+03 -.966E+02 0.295E+02 0.103E+03 -.116E+01 0.137E+01 0.329E+01 0.452E-04 -.303E-04 0.120E-03
0.567E+02 0.183E+03 0.278E+02 -.563E+02 -.180E+03 -.276E+02 -.305E+00 -.302E+01 -.267E+00 0.161E-03 -.640E-04 0.426E-04
0.153E+03 0.112E+03 0.248E+02 -.152E+03 -.109E+03 -.246E+02 -.165E+01 -.260E+01 -.247E+00 -.417E-06 0.218E-04 0.762E-05
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0.711E+02 -.605E+02 -.941E+02 -.683E+02 0.598E+02 0.928E+02 -.276E+01 0.761E+00 0.132E+01 -.426E-03 0.154E-03 -.742E-04
0.530E+02 -.150E+03 -.633E+02 -.508E+02 0.149E+03 0.621E+02 -.221E+01 0.166E+01 0.125E+01 -.117E-03 -.572E-04 0.118E-03
0.833E+02 0.549E+02 -.105E+01 -.854E+02 -.567E+02 -.526E+00 0.217E+01 0.182E+01 0.158E+01 0.260E-03 -.153E-04 0.101E-03
0.116E+03 0.230E+02 -.219E+02 -.116E+03 -.259E+02 0.235E+02 0.155E+00 0.287E+01 -.163E+01 0.175E-04 -.234E-04 0.251E-04
-.239E+02 -.159E+03 0.266E+02 0.255E+02 0.162E+03 -.278E+02 -.164E+01 -.246E+01 0.120E+01 0.339E-03 -.762E-04 0.621E-04
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0.169E+02 0.163E+03 -.760E+02 -.170E+02 -.165E+03 0.774E+02 0.193E+00 0.217E+01 -.141E+01 0.126E-03 0.176E-03 -.163E-03
-.350E+02 -.509E+02 -.470E+02 0.333E+02 0.536E+02 0.474E+02 0.171E+01 -.270E+01 -.457E+00 -.160E-03 0.958E-04 -.659E-04
-.417E+02 -.890E+02 -.564E+02 0.397E+02 0.886E+02 0.590E+02 0.205E+01 0.383E+00 -.262E+01 -.688E-04 -.418E-04 0.435E-04
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0.532E+02 0.101E+03 0.886E+02 -.550E+02 -.102E+03 -.901E+02 0.182E+01 0.355E+00 0.157E+01 -.522E-03 0.103E-03 -.230E-03
0.745E+02 0.111E+03 -.101E+03 -.759E+02 -.112E+03 0.103E+03 0.140E+01 0.179E+00 -.197E+01 -.426E-03 0.190E-04 0.145E-03
-.867E+02 -.655E+02 0.261E+03 0.123E+03 0.629E+02 -.271E+03 -.361E+02 0.253E+01 0.104E+02 0.311E-03 -.390E-04 -.121E-03
0.750E+02 -.557E+02 -.104E+03 -.819E+02 0.528E+02 0.121E+03 0.693E+01 0.287E+01 -.177E+02 0.558E-03 -.836E-04 0.261E-03
0.638E+02 -.111E+03 0.243E+03 -.300E+02 0.102E+03 -.241E+03 -.338E+02 0.876E+01 -.169E+01 0.822E-04 -.498E-04 -.212E-03
0.233E+03 -.228E+03 -.516E+02 -.217E+03 0.261E+03 0.430E+02 -.158E+02 -.332E+02 0.863E+01 -.113E-03 -.139E-04 0.198E-03
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-.309E+03 -.172E+03 -.280E+02 0.335E+03 0.158E+03 0.465E+01 -.264E+02 0.139E+02 0.233E+02 -.815E-04 0.276E-04 0.128E-03
-.555E+01 0.497E+02 -.595E+01 0.540E+01 -.514E+02 0.634E+01 0.120E+00 0.165E+01 -.373E+00 0.530E-03 0.263E-03 0.303E-05
0.971E+02 0.411E+02 -.203E+03 -.959E+02 -.563E+02 0.206E+03 -.114E+01 0.152E+02 -.310E+01 0.153E-03 0.183E-03 -.256E-03
0.144E+02 -.120E+03 0.696E+02 -.280E+02 0.120E+03 -.742E+02 0.135E+02 -.174E+00 0.452E+01 -.797E-03 0.955E-04 -.204E-03
-.397E+02 0.129E+03 -.176E+00 0.386E+02 -.130E+03 0.622E+00 0.110E+01 0.668E+00 -.443E+00 -.191E-03 0.254E-03 -.183E-03
-.678E+02 0.789E+02 -.211E+03 0.545E+02 -.842E+02 0.217E+03 0.133E+02 0.530E+01 -.605E+01 0.186E-03 0.185E-03 0.178E-03
-.729E+02 0.183E+03 0.100E+03 0.590E+02 -.184E+03 -.106E+03 0.139E+02 0.119E+01 0.592E+01 0.123E-03 -.487E-04 0.350E-04
0.438E+02 0.278E+02 -.719E+02 -.455E+02 -.305E+02 0.761E+02 0.162E+01 0.269E+01 -.421E+01 0.757E-06 -.455E-05 0.555E-04
0.904E+01 -.737E+02 -.428E+02 -.790E+01 0.786E+02 0.446E+02 -.113E+01 -.485E+01 -.178E+01 0.173E-04 0.966E-05 0.442E-04
0.454E+02 -.462E+02 0.774E+02 -.515E+02 0.495E+02 -.814E+02 0.615E+01 -.334E+01 0.394E+01 0.444E-04 -.913E-05 -.268E-04
0.264E+02 0.631E+02 -.495E+02 -.271E+02 -.654E+02 0.543E+02 0.715E+00 0.229E+01 -.482E+01 0.396E-04 -.116E-04 0.185E-04
-.364E+02 0.599E+02 0.339E+02 0.410E+02 -.618E+02 -.358E+02 -.466E+01 0.189E+01 0.197E+01 0.514E-04 -.170E-04 0.546E-05
0.492E+02 0.582E+02 0.412E+02 -.531E+02 -.600E+02 -.444E+02 0.386E+01 0.172E+01 0.327E+01 0.313E-04 -.249E-04 -.115E-04
0.716E+02 0.144E+02 0.468E+02 -.755E+02 -.138E+02 -.505E+02 0.388E+01 -.547E+00 0.367E+01 0.364E-05 0.459E-05 -.834E-05
0.564E+02 0.406E+02 -.475E+02 -.587E+02 -.424E+02 0.520E+02 0.227E+01 0.179E+01 -.450E+01 -.353E-05 0.979E-05 0.270E-04
0.280E+01 0.677E+02 0.277E+02 0.449E+00 -.716E+02 -.295E+02 -.325E+01 0.393E+01 0.175E+01 0.958E-05 -.588E-06 -.110E-04
0.641E+02 -.602E+02 0.933E+02 -.687E+02 0.642E+02 -.990E+02 0.457E+01 -.401E+01 0.566E+01 0.182E-04 -.119E-04 -.327E-04
0.113E+03 0.298E+00 -.450E+02 -.120E+03 -.217E+01 0.484E+02 0.736E+01 0.187E+01 -.337E+01 -.218E-04 -.525E-05 0.450E-04
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0.826E+01 -.627E+02 -.271E+02 -.832E+01 0.652E+02 0.290E+02 0.605E-01 -.245E+01 -.190E+01 0.804E-04 -.534E-04 -.266E-05
-.122E+02 0.413E+02 -.854E+01 0.137E+02 -.434E+02 0.101E+02 -.147E+01 0.213E+01 -.159E+01 -.116E-03 0.124E-03 -.627E-04
-.626E+01 0.228E+02 0.569E+02 0.638E+01 -.235E+02 -.599E+02 -.122E+00 0.729E+00 0.299E+01 -.182E-04 0.905E-04 0.117E-03
0.262E+02 0.599E+02 -.164E+01 -.281E+02 -.620E+02 0.393E+00 0.194E+01 0.205E+01 0.125E+01 0.481E-04 0.403E-04 -.186E-04
-.164E+02 0.440E+02 -.318E+02 0.188E+02 -.455E+02 0.331E+02 -.247E+01 0.146E+01 -.124E+01 -.669E-05 0.680E-04 -.762E-04
0.862E+02 -.191E+02 -.262E+02 -.929E+02 0.214E+02 0.251E+02 0.674E+01 -.224E+01 0.112E+01 0.416E-04 0.138E-04 -.160E-04
-.184E+02 -.432E+02 -.788E+02 0.218E+02 0.474E+02 0.835E+02 -.338E+01 -.420E+01 -.474E+01 0.137E-04 0.194E-04 -.526E-04
-.398E+02 -.386E+02 0.700E+02 0.446E+02 0.407E+02 -.749E+02 -.478E+01 -.215E+01 0.489E+01 -.230E-03 -.682E-04 0.142E-03
0.210E+01 -.543E+02 -.591E+02 -.101E+01 0.575E+02 0.653E+02 -.117E+01 -.320E+01 -.632E+01 -.110E-03 -.111E-03 -.213E-03
-.208E+02 -.105E+02 -.859E+02 0.202E+02 0.106E+02 0.911E+02 0.552E+00 -.103E+00 -.523E+01 -.314E-04 0.231E-04 0.471E-04
-.940E+02 0.160E+02 -.784E+01 0.989E+02 -.179E+02 0.699E+01 -.489E+01 0.182E+01 0.844E+00 0.724E-05 -.219E-05 -.698E-05
-.367E+02 -.629E+02 0.746E+02 0.397E+02 0.697E+02 -.775E+02 -.297E+01 -.686E+01 0.287E+01 -.328E-04 -.532E-05 -.438E-04
0.135E+02 -.451E+01 -.821E+02 -.135E+02 0.351E+01 0.875E+02 0.305E-01 0.101E+01 -.531E+01 -.805E-04 0.534E-04 0.105E-04
0.385E+02 0.245E+02 0.362E+01 -.417E+02 -.282E+02 -.595E+01 0.326E+01 0.367E+01 0.236E+01 -.160E-03 0.462E-04 -.678E-04
0.391E+02 -.666E+02 -.109E+02 -.411E+02 0.713E+02 0.102E+02 0.211E+01 -.479E+01 0.773E+00 -.911E-04 -.149E-04 -.126E-04
0.109E+02 -.821E+02 0.139E+02 -.110E+02 0.871E+02 -.161E+02 0.168E+00 -.493E+01 0.213E+01 -.229E-04 -.224E-04 0.185E-04
0.398E+01 -.356E+02 -.736E+02 -.375E+01 0.361E+02 0.789E+02 -.230E+00 -.556E+00 -.532E+01 -.235E-04 -.132E-04 0.705E-04
0.618E+02 -.152E+02 -.444E+00 -.665E+02 0.129E+02 -.658E+00 0.474E+01 0.232E+01 0.110E+01 -.534E-04 -.344E-04 0.159E-04
-.358E+02 -.890E+02 0.868E+02 0.379E+02 0.953E+02 -.918E+02 -.205E+01 -.627E+01 0.504E+01 -.915E-05 0.782E-06 -.622E-04
-.374E+02 -.903E+02 -.710E+02 0.378E+02 0.964E+02 0.767E+02 -.338E+00 -.605E+01 -.568E+01 -.156E-04 -.175E-04 0.324E-04
-.470E+02 0.151E+02 0.513E+02 0.477E+02 -.153E+02 -.543E+02 -.725E+00 0.158E+00 0.298E+01 0.766E-04 0.664E-04 -.663E-04
-.716E+02 0.256E+02 -.192E+02 0.741E+02 -.265E+02 0.209E+02 -.244E+01 0.843E+00 -.171E+01 0.113E-03 0.208E-04 -.148E-04
0.369E+02 0.444E+02 -.196E-02 -.396E+02 -.458E+02 0.985E+00 0.263E+01 0.134E+01 -.985E+00 -.168E-03 -.133E-04 -.923E-05
0.649E+01 0.178E+01 0.527E+02 -.703E+01 0.467E-02 -.552E+02 0.537E+00 -.179E+01 0.249E+01 -.101E-03 0.898E-04 -.724E-04
0.363E+02 -.228E+01 -.284E+02 -.386E+02 0.429E+01 0.286E+02 0.232E+01 -.201E+01 -.191E+00 -.148E-03 0.821E-04 0.654E-06
0.181E+02 0.575E+02 -.252E+02 -.192E+02 -.603E+02 0.256E+02 0.110E+01 0.286E+01 -.390E+00 -.883E-04 -.578E-04 0.863E-05
-.288E+02 -.579E+02 -.553E+02 0.301E+02 0.648E+02 0.570E+02 -.133E+01 -.687E+01 -.167E+01 0.233E-04 0.155E-03 0.544E-04
-.761E+02 0.574E+02 -.449E+02 0.817E+02 -.615E+02 0.464E+02 -.567E+01 0.414E+01 -.147E+01 0.114E-03 -.476E-04 0.329E-04
-.705E+02 0.118E+02 0.648E+02 0.756E+02 -.103E+02 -.696E+02 -.515E+01 -.153E+01 0.477E+01 0.124E-03 0.387E-04 -.873E-04
-.353E+02 0.833E+02 -.330E+02 0.373E+02 -.887E+02 0.373E+02 -.195E+01 0.539E+01 -.432E+01 0.437E-04 -.103E-03 0.812E-04
-----------------------------------------------------------------------------------------------
0.395E+02 -.588E+02 -.315E+02 0.107E-12 -.995E-13 0.185E-12 -.395E+02 0.588E+02 0.315E+02 -.434E-03 0.290E-02 -.983E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.30759 10.55503 4.77321 -0.000984 0.004191 -0.007388
7.86649 7.95192 4.04020 0.005745 -0.000373 0.002997
3.96062 9.13098 3.29202 0.001709 -0.001537 -0.001225
19.49831 12.76087 7.41717 0.004144 0.011541 0.004998
16.60211 11.60651 7.43637 0.046493 0.064884 0.009225
18.00004 15.50329 7.41500 -0.000744 -0.006568 0.004562
7.92558 9.81554 4.14556 -0.001729 0.003467 0.002502
4.90657 10.72554 3.55838 0.002365 -0.003080 -0.003407
10.66916 10.79977 5.28657 0.002270 -0.003134 0.003262
13.34345 9.51062 5.29747 -0.028649 -0.051657 -0.016415
11.09996 8.45727 7.15318 0.005092 0.002235 -0.002599
18.31419 11.48422 6.69922 0.011673 0.017717 -0.007322
19.42784 14.49420 6.74463 -0.014965 -0.011301 -0.006808
19.22276 8.43163 6.64434 0.002277 0.017527 0.006327
17.27586 6.40396 5.58837 0.005454 0.002249 -0.003939
17.12299 7.32238 8.51367 -0.001201 -0.001446 0.004159
8.30415 10.47931 2.67911 -0.006568 -0.023454 0.000149
9.12450 10.22104 5.21054 -0.000908 0.001043 -0.007917
5.64159 11.24142 2.14389 0.006819 -0.002660 0.004937
3.84616 11.94830 3.96137 0.011417 -0.006184 0.003931
18.24466 11.64970 5.05343 -0.014047 0.019962 0.007720
18.90413 9.98997 7.06256 0.022510 -0.028172 0.004498
19.29793 14.27904 5.08747 0.016113 0.002134 -0.000797
20.85592 15.32097 6.97946 0.006481 0.016632 0.005483
11.71203 9.54120 5.91086 -0.026321 0.005488 0.009944
10.22669 9.21391 8.43403 -0.012016 -0.006017 -0.006533
14.00077 11.10360 5.38919 -0.026705 0.056078 -0.051741
17.86282 7.38831 6.91593 -0.004239 0.000243 0.002923
18.17898 7.69736 9.81783 -0.000065 -0.010693 -0.000088
18.32753 5.15004 5.02931 -0.002808 0.011238 -0.013251
5.95924 9.98309 5.65050 -0.000367 -0.002117 -0.002700
6.54229 11.57170 5.13603 0.005457 0.002460 -0.004370
7.53731 10.87964 2.21807 -0.004478 0.004697 -0.009391
7.71199 7.49283 5.02836 -0.001344 -0.004230 -0.006533
8.81840 7.57195 3.63845 -0.006616 -0.004315 0.005742
7.06348 7.60979 3.36976 -0.003356 -0.000034 0.000160
3.16505 9.25424 2.54114 0.000225 0.004144 -0.000322
3.49465 8.77561 4.22456 -0.002776 0.001959 0.002754
4.63294 8.33484 2.93752 -0.004282 0.002178 0.002148
5.08730 11.70348 1.49564 -0.009083 0.006655 -0.005821
2.99499 11.70116 4.35270 -0.009023 -0.007488 0.006910
11.16108 11.19890 3.93786 -0.001466 0.002024 0.008814
10.63532 11.97656 6.20250 0.000411 0.001261 0.000906
14.06549 8.46224 6.08757 -0.004606 0.018272 -0.013151
13.40812 9.16390 3.84652 -0.002133 -0.011708 -0.008103
10.15558 7.47401 6.54901 0.002196 0.002680 -0.001871
12.28413 7.77255 7.74255 0.001894 -0.002108 -0.003952
9.27794 9.54319 8.27004 0.002117 -0.001460 0.000033
10.70702 9.82116 9.09427 -0.003125 0.005059 0.001958
14.69010 11.40366 4.70073 -0.035535 -0.022360 0.030721
14.17698 11.54806 6.28859 -0.077263 -0.015596 -0.094409
19.37413 12.79195 8.51355 0.004613 -0.001205 -0.006320
20.51997 12.38499 7.23052 0.009703 0.006363 -0.001266
18.61459 12.49750 4.72645 -0.009117 -0.017787 0.006620
16.60618 11.40823 8.51636 0.013038 0.003996 0.080423
15.94173 10.86825 6.95873 0.092710 -0.029399 0.038393
16.16807 12.60709 7.27176 0.031128 -0.036799 0.018364
17.97753 16.51163 6.97448 -0.000954 0.010218 -0.005621
18.06184 15.61343 8.50920 -0.001011 0.002610 -0.001449
17.03794 15.01965 7.18713 0.004553 0.006756 0.001622
19.53920 15.02684 4.51814 0.000654 -0.003149 -0.001199
20.86647 16.02202 7.64871 0.001619 -0.002390 -0.004693
19.56923 8.33079 5.19306 0.000331 0.003623 0.003421
20.39833 8.02434 7.46601 0.005587 0.002300 0.005682
16.02311 5.76363 6.08138 -0.000845 0.002201 -0.001811
17.03127 7.26121 4.39442 -0.001226 -0.002051 0.001131
16.00734 8.30997 8.60627 -0.004749 -0.001745 0.005693
16.60652 5.93390 8.68897 0.004591 -0.005244 -0.001273
18.37649 8.66901 10.04197 0.002315 0.008367 -0.000725
18.98951 7.11509 10.01412 0.001486 0.004063 0.003430
19.06612 5.37130 4.36536 -0.007487 -0.000343 -0.000624
18.61398 4.39476 5.64784 -0.002401 -0.010706 0.002489
-----------------------------------------------------------------------------------
total drift: -0.009269 -0.008498 0.013311
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.4647071267 eV
energy without entropy= -383.5150572127 energy(sigma->0) = -383.48149049
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.671 1.491 0.013 2.176
2 0.672 1.505 0.017 2.194
3 0.672 1.504 0.017 2.193
4 0.672 1.493 0.013 2.178
5 0.673 1.507 0.017 2.197
6 0.672 1.504 0.017 2.193
7 0.667 0.959 0.333 1.959
8 0.672 0.958 0.317 1.947
9 0.677 0.961 0.266 1.903
10 0.679 0.985 0.239 1.902
11 0.679 0.981 0.235 1.895
12 0.666 0.960 0.336 1.962
13 0.672 0.959 0.318 1.949
14 0.674 0.966 0.274 1.914
15 0.679 0.981 0.236 1.895
16 0.679 0.980 0.237 1.896
17 1.244 2.949 0.010 4.204
18 1.236 2.970 0.005 4.211
19 1.241 2.954 0.010 4.205
20 1.245 2.944 0.010 4.199
21 1.244 2.948 0.010 4.202
22 1.234 2.978 0.005 4.216
23 1.242 2.953 0.010 4.204
24 1.245 2.944 0.010 4.199
25 0.974 2.194 0.006 3.174
26 0.963 2.234 0.014 3.212
27 0.964 2.235 0.014 3.213
28 0.975 2.195 0.006 3.176
29 0.961 2.241 0.014 3.216
30 0.964 2.232 0.014 3.210
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.148 0.006 0.000 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.164
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.154 0.006 0.000 0.160
41 0.155 0.006 0.000 0.161
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.151 0.001 0.000 0.152
45 0.151 0.001 0.000 0.152
46 0.152 0.001 0.000 0.153
47 0.152 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.160 0.004 0.000 0.164
51 0.161 0.004 0.000 0.165
52 0.159 0.002 0.000 0.162
53 0.158 0.002 0.000 0.161
54 0.148 0.006 0.000 0.154
55 0.162 0.002 0.000 0.164
56 0.161 0.002 0.000 0.163
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.152
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.152
68 0.152 0.001 0.000 0.153
69 0.161 0.004 0.000 0.165
70 0.161 0.004 0.000 0.165
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.10 55.77 3.03 91.90
total amount of memory used by VASP MPI-rank0 563010. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7978. 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): 713.809
User time (sec): 638.897
System time (sec): 74.912
Elapsed time (sec): 714.663
Maximum memory used (kb): 1304892.
Average memory used (kb): N/A
Minor page faults: 371267
Major page faults: 0
Voluntary context switches: 12625