iterations/neb0_image04_iter52_OUTCAR.out output for 3: !!! 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
terminated
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 08:59:28
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.11 0.73 0.75 0.32
NPAR = 3
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.211 0.528 0.318- 31 1.10 32 1.10 8 1.86 7 1.88
2 0.263 0.397 0.270- 34 1.10 35 1.10 36 1.10 7 1.87
3 0.132 0.456 0.220- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.651 0.639 0.494- 53 1.10 52 1.10 13 1.86 12 1.87
5 0.556 0.581 0.501- 56 1.10 57 1.10 55 1.10 12 1.86
6 0.600 0.775 0.493- 60 1.10 58 1.10 59 1.10 13 1.88
7 0.265 0.490 0.277- 18 1.65 17 1.65 2 1.87 1 1.88
8 0.164 0.536 0.238- 20 1.67 19 1.67 1 1.86 3 1.87
9 0.356 0.540 0.353- 42 1.49 43 1.49 18 1.65 25 1.75
10 0.444 0.475 0.350- 45 1.49 44 1.50 27 1.73 25 1.74
11 0.370 0.423 0.478- 47 1.49 46 1.49 26 1.73 25 1.76
12 0.612 0.575 0.448- 22 1.65 21 1.65 5 1.86 4 1.87
13 0.647 0.725 0.448- 24 1.67 23 1.68 4 1.86 6 1.88
14 0.641 0.422 0.443- 64 1.49 63 1.49 22 1.65 28 1.74
15 0.575 0.321 0.372- 66 1.49 65 1.49 30 1.73 28 1.76
16 0.570 0.366 0.567- 68 1.49 67 1.49 29 1.72 28 1.76
17 0.277 0.522 0.178- 33 0.98 7 1.65
18 0.304 0.512 0.348- 9 1.65 7 1.65
19 0.188 0.562 0.143- 40 0.97 8 1.67
20 0.129 0.597 0.266- 41 0.97 8 1.67
21 0.606 0.583 0.339- 54 0.98 12 1.65
22 0.631 0.500 0.471- 14 1.65 12 1.65
23 0.644 0.714 0.338- 61 0.97 13 1.68
24 0.695 0.767 0.464- 62 0.97 13 1.67
25 0.390 0.477 0.394- 10 1.74 9 1.75 11 1.76
26 0.341 0.460 0.563- 48 1.02 49 1.02 11 1.73
27 0.463 0.556 0.352- 50 1.02 51 1.02 10 1.73
28 0.595 0.370 0.461- 14 1.74 16 1.76 15 1.76
29 0.606 0.385 0.654- 70 1.02 69 1.02 16 1.72
30 0.610 0.258 0.334- 71 1.01 72 1.02 15 1.73
31 0.199 0.499 0.377- 1 1.10
32 0.219 0.579 0.342- 1 1.10
33 0.252 0.544 0.148- 17 0.98
34 0.257 0.374 0.336- 2 1.10
35 0.294 0.378 0.244- 2 1.10
36 0.236 0.380 0.225- 2 1.10
37 0.106 0.463 0.170- 3 1.10
38 0.117 0.439 0.282- 3 1.10
39 0.155 0.416 0.197- 3 1.10
40 0.170 0.585 0.100- 19 0.97
41 0.100 0.584 0.291- 20 0.97
42 0.372 0.560 0.264- 9 1.49
43 0.355 0.599 0.415- 9 1.49
44 0.469 0.425 0.405- 10 1.50
45 0.446 0.455 0.255- 10 1.49
46 0.339 0.373 0.437- 11 1.49
47 0.410 0.388 0.517- 11 1.49
48 0.309 0.477 0.552- 26 1.02
49 0.357 0.491 0.607- 26 1.02
50 0.489 0.568 0.312- 27 1.02
51 0.467 0.578 0.412- 27 1.02
52 0.646 0.640 0.567- 4 1.10
53 0.685 0.621 0.482- 4 1.10
54 0.619 0.624 0.315- 21 0.98
55 0.556 0.573 0.574- 5 1.10
56 0.536 0.541 0.470- 5 1.10
57 0.540 0.629 0.487- 5 1.10
58 0.599 0.826 0.464- 6 1.10
59 0.602 0.781 0.566- 6 1.10
60 0.567 0.752 0.478- 6 1.10
61 0.651 0.751 0.300- 23 0.97
62 0.695 0.802 0.510- 24 0.97
63 0.652 0.417 0.346- 14 1.49
64 0.680 0.401 0.498- 14 1.49
65 0.534 0.289 0.405- 15 1.49
66 0.567 0.363 0.292- 15 1.49
67 0.533 0.415 0.574- 16 1.49
68 0.553 0.296 0.579- 16 1.49
69 0.612 0.434 0.669- 29 1.02
70 0.633 0.356 0.667- 29 1.02
71 0.635 0.269 0.290- 30 1.01
72 0.620 0.220 0.375- 30 1.02
LATTYP: Found a simple orthorhombic cell.
ALAT = 15.0000000000
B/A-ratio = 1.3333333333
C/A-ratio = 2.0000000000
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, -15.0000000000)
A2 = ( 0.0000000000, 20.0000000000, 0.0000000000)
A3 = ( 30.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 9000.0000
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
position of ions in fractional coordinates (direct lattice)
0.210742100 0.527737500 0.318409680
0.262542100 0.397133430 0.270453520
0.132444830 0.456484870 0.220214520
0.651021560 0.638931560 0.493739580
0.555804720 0.580806730 0.501298310
0.599619240 0.775432690 0.493201650
0.264511580 0.490337530 0.276803060
0.164080240 0.536122710 0.237788550
0.355830980 0.540202790 0.353267230
0.443829800 0.474650630 0.350375010
0.370303580 0.422646970 0.477654940
0.611510420 0.575017560 0.448019510
0.647456660 0.725181030 0.448462520
0.640660410 0.421690820 0.442754850
0.575480840 0.320597130 0.371752470
0.570359120 0.365958100 0.566938890
0.276783820 0.521926240 0.177923020
0.304308860 0.511528910 0.347591580
0.188346180 0.562237610 0.143489280
0.128726520 0.596839670 0.265845620
0.606161080 0.583372940 0.338803340
0.631081990 0.499951830 0.470620320
0.643750600 0.713825130 0.338073400
0.694824550 0.767374060 0.464177370
0.390139700 0.476811290 0.394486250
0.341013960 0.460296880 0.563202130
0.462777650 0.556339890 0.351738670
0.594982290 0.369912100 0.460691870
0.605554210 0.384895070 0.653979740
0.610299110 0.257807960 0.334108950
0.199123460 0.499268890 0.376995580
0.218786160 0.578551830 0.342402530
0.251633850 0.543767170 0.147969730
0.257248330 0.373907190 0.336063910
0.294218470 0.377995170 0.243680860
0.235781030 0.380422560 0.225489240
0.105957810 0.462982520 0.170156110
0.116795170 0.439064250 0.282472220
0.154628010 0.416369990 0.196692760
0.169700270 0.585425800 0.100441590
0.100244650 0.584069120 0.291420200
0.372329710 0.560197760 0.263758640
0.354829220 0.598854070 0.414631240
0.469149520 0.424654700 0.404710670
0.446319420 0.454797020 0.254764330
0.338886190 0.373266260 0.437319760
0.409976860 0.388458380 0.516509160
0.309473040 0.476824770 0.551786720
0.356902230 0.491157900 0.606918750
0.489190270 0.568042800 0.312165660
0.466732260 0.578481190 0.412446470
0.646116680 0.639943020 0.566616550
0.685238480 0.620943750 0.481514770
0.619467330 0.624248570 0.314806710
0.555629970 0.572914090 0.573898390
0.536124310 0.540729030 0.470317900
0.539755000 0.629052440 0.486787240
0.598835700 0.825961880 0.463947260
0.601745020 0.781063320 0.566204900
0.567407060 0.751518780 0.478419700
0.651026990 0.751401590 0.299944120
0.695140190 0.801742350 0.509500340
0.651984510 0.416822730 0.345943990
0.679803110 0.401179450 0.497708630
0.533688080 0.288659710 0.404570710
0.567227600 0.363399460 0.292094210
0.532969170 0.414904770 0.574020850
0.553494340 0.296309200 0.578525920
0.612072550 0.433788850 0.668505870
0.632729990 0.355994550 0.667318970
0.634788370 0.268593890 0.289695690
0.619578720 0.219520530 0.374803480
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)
0.21074210 0.52773750 0.31840968
0.26254210 0.39713343 0.27045352
0.13244483 0.45648487 0.22021452
0.65102156 0.63893156 0.49373958
0.55580472 0.58080673 0.50129831
0.59961924 0.77543269 0.49320165
0.26451158 0.49033753 0.27680306
0.16408024 0.53612271 0.23778855
0.35583098 0.54020279 0.35326723
0.44382980 0.47465063 0.35037501
0.37030358 0.42264697 0.47765494
0.61151042 0.57501756 0.44801951
0.64745666 0.72518103 0.44846252
0.64066041 0.42169082 0.44275485
0.57548084 0.32059713 0.37175247
0.57035912 0.36595810 0.56693889
0.27678382 0.52192624 0.17792302
0.30430886 0.51152891 0.34759158
0.18834618 0.56223761 0.14348928
0.12872652 0.59683967 0.26584562
0.60616108 0.58337294 0.33880334
0.63108199 0.49995183 0.47062032
0.64375060 0.71382513 0.33807340
0.69482455 0.76737406 0.46417737
0.39013970 0.47681129 0.39448625
0.34101396 0.46029688 0.56320213
0.46277765 0.55633989 0.35173867
0.59498229 0.36991210 0.46069187
0.60555421 0.38489507 0.65397974
0.61029911 0.25780796 0.33410895
0.19912346 0.49926889 0.37699558
0.21878616 0.57855183 0.34240253
0.25163385 0.54376717 0.14796973
0.25724833 0.37390719 0.33606391
0.29421847 0.37799517 0.24368086
0.23578103 0.38042256 0.22548924
0.10595781 0.46298252 0.17015611
0.11679517 0.43906425 0.28247222
0.15462801 0.41636999 0.19669276
0.16970027 0.58542580 0.10044159
0.10024465 0.58406912 0.29142020
0.37232971 0.56019776 0.26375864
0.35482922 0.59885407 0.41463124
0.46914952 0.42465470 0.40471067
0.44631942 0.45479702 0.25476433
0.33888619 0.37326626 0.43731976
0.40997686 0.38845838 0.51650916
0.30947304 0.47682477 0.55178672
0.35690223 0.49115790 0.60691875
0.48919027 0.56804280 0.31216566
0.46673226 0.57848119 0.41244647
0.64611668 0.63994302 0.56661655
0.68523848 0.62094375 0.48151477
0.61946733 0.62424857 0.31480671
0.55562997 0.57291409 0.57389839
0.53612431 0.54072903 0.47031790
0.53975500 0.62905244 0.48678724
0.59883570 0.82596188 0.46394726
0.60174502 0.78106332 0.56620490
0.56740706 0.75151878 0.47841970
0.65102699 0.75140159 0.29994412
0.69514019 0.80174235 0.50950034
0.65198451 0.41682273 0.34594399
0.67980311 0.40117945 0.49770863
0.53368808 0.28865971 0.40457071
0.56722760 0.36339946 0.29209421
0.53296917 0.41490477 0.57402085
0.55349434 0.29630920 0.57852592
0.61207255 0.43378885 0.66850587
0.63272999 0.35599455 0.66731897
0.63478837 0.26859389 0.28969569
0.61957872 0.21952053 0.37480348
position of ions in cartesian coordinates (Angst):
6.32226300 10.55475000 4.77614520
7.87626300 7.94266860 4.05680280
3.97334490 9.12969740 3.30321780
19.53064680 12.77863120 7.40609370
16.67414160 11.61613460 7.51947465
17.98857720 15.50865380 7.39802475
7.93534740 9.80675060 4.15204590
4.92240720 10.72245420 3.56682825
10.67492940 10.80405580 5.29900845
13.31489400 9.49301260 5.25562515
11.10910740 8.45293940 7.16482410
18.34531260 11.50035120 6.72029265
19.42369980 14.50362060 6.72693780
19.21981230 8.43381640 6.64132275
17.26442520 6.41194260 5.57628705
17.11077360 7.31916200 8.50408335
8.30351460 10.43852480 2.66884530
9.12926580 10.23057820 5.21387370
5.65038540 11.24475220 2.15233920
3.86179560 11.93679340 3.98768430
18.18483240 11.66745880 5.08205010
18.93245970 9.99903660 7.05930480
19.31251800 14.27650260 5.07110100
20.84473650 15.34748120 6.96266055
11.70419100 9.53622580 5.91729375
10.23041880 9.20593760 8.44803195
13.88332950 11.12679780 5.27608005
17.84946870 7.39824200 6.91037805
18.16662630 7.69790140 9.80969610
18.30897330 5.15615920 5.01163425
5.97370380 9.98537780 5.65493370
6.56358480 11.57103660 5.13603795
7.54901550 10.87534340 2.21954595
7.71744990 7.47814380 5.04095865
8.82655410 7.55990340 3.65521290
7.07343090 7.60845120 3.38233860
3.17873430 9.25965040 2.55234165
3.50385510 8.78128500 4.23708330
4.63884030 8.32739980 2.95039140
5.09100810 11.70851600 1.50662385
3.00733950 11.68138240 4.37130300
11.16989130 11.20395520 3.95637960
10.64487660 11.97708140 6.21946860
14.07448560 8.49309400 6.07066005
13.38958260 9.09594040 3.82146495
10.16658570 7.46532520 6.55979640
12.29930580 7.76916760 7.74763740
9.28419120 9.53649540 8.27680080
10.70706690 9.82315800 9.10378125
14.67570810 11.36085600 4.68248490
14.00196780 11.56962380 6.18669705
19.38350040 12.79886040 8.49924825
20.55715440 12.41887500 7.22272155
18.58401990 12.48497140 4.72210065
16.66889910 11.45828180 8.60847585
16.08372930 10.81458060 7.05476850
16.19265000 12.58104880 7.30180860
17.96507100 16.51923760 6.95920890
18.05235060 15.62126640 8.49307350
17.02221180 15.03037560 7.17629550
19.53080970 15.02803180 4.49916180
20.85420570 16.03484700 7.64250510
19.55953530 8.33645460 5.18915985
20.39409330 8.02358900 7.46562945
16.01064240 5.77319420 6.06856065
17.01682800 7.26798920 4.38141315
15.98907510 8.29809540 8.61031275
16.60483020 5.92618400 8.67788880
18.36217650 8.67577700 10.02758805
18.98189970 7.11989100 10.00978455
19.04365110 5.37187780 4.34543535
18.58736160 4.39041060 5.62205220
--------------------------------------------------------------------------------------------------------
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 563031. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7999. 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 2399
Maximum index for augmentation-charges 1422 (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) : 0.1448933E+04 (-0.4420647E+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 = 14391.61198909
-Hartree energ DENC = -19909.14283348
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.92156644
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01133590
eigenvalues EBANDS = -1103.31914115
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1448.93286899 eV
energy without entropy = 1448.92153308 energy(sigma->0) = 1448.92909035
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 435
total energy-change (2. order) :-0.1224887E+04 (-0.1148746E+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 = 14391.61198909
-Hartree energ DENC = -19909.14283348
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.92156644
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05791132
eigenvalues EBANDS = -2328.25283253
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 224.04575303 eV
energy without entropy = 223.98784171 energy(sigma->0) = 224.02644926
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5869950E+03 (-0.5839226E+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 = 14391.61198909
-Hartree energ DENC = -19909.14283348
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.92156644
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02980414
eigenvalues EBANDS = -2915.21973910
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -362.94926073 eV
energy without entropy = -362.97906487 energy(sigma->0) = -362.95919544
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7041142E+02 (-0.7017099E+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 = 14391.61198909
-Hartree energ DENC = -19909.14283348
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.92156644
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03862467
eigenvalues EBANDS = -2985.63997983
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.36068093 eV
energy without entropy = -433.39930559 energy(sigma->0) = -433.37355582
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1593953E+01 (-0.1591308E+01)
number of electron 184.0000053 magnetization
augmentation part 8.2814148 magnetization
Broyden mixing:
rms(total) = 0.42623E+01 rms(broyden)= 0.42598E+01
rms(prec ) = 0.44223E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14391.61198909
-Hartree energ DENC = -19909.14283348
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.92156644
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03902425
eigenvalues EBANDS = -2987.23433207
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.95463359 eV
energy without entropy = -434.99365784 energy(sigma->0) = -434.96764167
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4592263E+02 (-0.1479016E+02)
number of electron 184.0000044 magnetization
augmentation part 6.3870365 magnetization
Broyden mixing:
rms(total) = 0.20808E+01 rms(broyden)= 0.20800E+01
rms(prec ) = 0.21191E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1512
1.1512
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14391.61198909
-Hartree energ DENC = -20337.72820992
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.21690117
PAW double counting = 10129.46884136 -9983.97867391
entropy T*S EENTRO = 0.04502755
eigenvalues EBANDS = -2532.90958433
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.03200340 eV
energy without entropy = -389.07703095 energy(sigma->0) = -389.04701258
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3464451E+01 (-0.1333006E+01)
number of electron 184.0000043 magnetization
augmentation part 6.0966891 magnetization
Broyden mixing:
rms(total) = 0.10384E+01 rms(broyden)= 0.10381E+01
rms(prec ) = 0.10634E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2889
1.2889 1.2889
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14391.61198909
-Hartree energ DENC = -20480.53410280
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.42054573
PAW double counting = 15031.10873970 -14886.33998776
entropy T*S EENTRO = 0.02282681
eigenvalues EBANDS = -2394.09926850
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.56755214 eV
energy without entropy = -385.59037895 energy(sigma->0) = -385.57516107
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1484177E+01 (-0.1820867E+00)
number of electron 184.0000042 magnetization
augmentation part 6.1897824 magnetization
Broyden mixing:
rms(total) = 0.43025E+00 rms(broyden)= 0.43019E+00
rms(prec ) = 0.44983E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4641
2.2550 1.0686 1.0686
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14391.61198909
-Hartree energ DENC = -20554.08659803
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.41709188
PAW double counting = 17258.14671572 -17113.58977963
entropy T*S EENTRO = 0.05302044
eigenvalues EBANDS = -2322.87752061
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.08337554 eV
energy without entropy = -384.13639599 energy(sigma->0) = -384.10104902
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5226727E+00 (-0.1359368E+00)
number of electron 184.0000042 magnetization
augmentation part 6.1662154 magnetization
Broyden mixing:
rms(total) = 0.11163E+00 rms(broyden)= 0.11146E+00
rms(prec ) = 0.13180E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3180
2.3332 1.0662 1.0662 0.8062
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14391.61198909
-Hartree energ DENC = -20636.25544714
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.49588347
PAW double counting = 18913.25691562 -18768.99412498
entropy T*S EENTRO = 0.03025906
eigenvalues EBANDS = -2243.94788353
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.56070282 eV
energy without entropy = -383.59096188 energy(sigma->0) = -383.57078918
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.6892286E-01 (-0.1817900E-01)
number of electron 184.0000042 magnetization
augmentation part 6.1561118 magnetization
Broyden mixing:
rms(total) = 0.95684E-01 rms(broyden)= 0.95584E-01
rms(prec ) = 0.11203E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1647
2.3080 1.1280 0.9037 0.7420 0.7420
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14391.61198909
-Hartree energ DENC = -20656.38701853
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.11217296
PAW double counting = 19037.84747078 -18893.57226831
entropy T*S EENTRO = 0.03745537
eigenvalues EBANDS = -2224.38328692
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49177997 eV
energy without entropy = -383.52923533 energy(sigma->0) = -383.50426509
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.2280160E-01 (-0.1325972E-01)
number of electron 184.0000042 magnetization
augmentation part 6.1508939 magnetization
Broyden mixing:
rms(total) = 0.87004E-01 rms(broyden)= 0.86842E-01
rms(prec ) = 0.10424E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1787
2.2444 1.3667 1.0980 1.0980 0.9078 0.3572
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14391.61198909
-Hartree energ DENC = -20663.96754394
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.23053205
PAW double counting = 19026.36202606 -18882.05471090
entropy T*S EENTRO = 0.05059356
eigenvalues EBANDS = -2216.94356989
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46897837 eV
energy without entropy = -383.51957193 energy(sigma->0) = -383.48584289
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.1700765E-01 (-0.9898151E-02)
number of electron 184.0000041 magnetization
augmentation part 6.1509465 magnetization
Broyden mixing:
rms(total) = 0.11535E+00 rms(broyden)= 0.11504E+00
rms(prec ) = 0.13045E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1197
2.0234 2.0234 1.0737 1.0737 0.6490 0.6490 0.3453
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14391.61198909
-Hartree energ DENC = -20678.28594887
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.45225628
PAW double counting = 19009.33702252 -18864.97170630
entropy T*S EENTRO = 0.05314020
eigenvalues EBANDS = -2202.89042923
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45197072 eV
energy without entropy = -383.50511093 energy(sigma->0) = -383.46968412
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.2757337E-01 (-0.2339995E-01)
number of electron 184.0000042 magnetization
augmentation part 6.1526256 magnetization
Broyden mixing:
rms(total) = 0.46770E-01 rms(broyden)= 0.46336E-01
rms(prec ) = 0.61289E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1409
2.2959 2.2959 1.0814 1.0814 0.7867 0.7867 0.4616 0.3377
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14391.61198909
-Hartree energ DENC = -20688.32189234
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.62219805
PAW double counting = 19000.02040621 -18855.62898236
entropy T*S EENTRO = 0.05387313
eigenvalues EBANDS = -2193.02369473
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42439735 eV
energy without entropy = -383.47827048 energy(sigma->0) = -383.44235506
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.1062603E-01 (-0.2159423E-02)
number of electron 184.0000042 magnetization
augmentation part 6.1480654 magnetization
Broyden mixing:
rms(total) = 0.28862E-01 rms(broyden)= 0.28800E-01
rms(prec ) = 0.39481E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1586
2.5694 2.5694 1.1125 1.1125 0.9398 0.7094 0.7094 0.3652 0.3397
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14391.61198909
-Hartree energ DENC = -20702.83050801
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.87634783
PAW double counting = 18998.95421138 -18854.53770629
entropy T*S EENTRO = 0.04922842
eigenvalues EBANDS = -2178.77903935
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41377132 eV
energy without entropy = -383.46299975 energy(sigma->0) = -383.43018080
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.9646654E-03 (-0.3445786E-02)
number of electron 184.0000042 magnetization
augmentation part 6.1453013 magnetization
Broyden mixing:
rms(total) = 0.55667E-01 rms(broyden)= 0.55539E-01
rms(prec ) = 0.64213E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1619
2.7197 2.7197 1.1505 1.1505 1.0051 0.8433 0.8433 0.4193 0.4193 0.3478
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14391.61198909
-Hartree energ DENC = -20714.29778215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.04144228
PAW double counting = 18986.30923559 -18841.87041179
entropy T*S EENTRO = 0.05190645
eigenvalues EBANDS = -2167.50282106
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41473599 eV
energy without entropy = -383.46664244 energy(sigma->0) = -383.43203814
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.5283897E-03 (-0.1951143E-02)
number of electron 184.0000042 magnetization
augmentation part 6.1455081 magnetization
Broyden mixing:
rms(total) = 0.16391E-01 rms(broyden)= 0.16268E-01
rms(prec ) = 0.22911E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1867
3.2750 2.5149 1.2177 1.2177 0.9066 0.9066 1.0240 0.7639 0.4404 0.4404
0.3464
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14391.61198909
-Hartree energ DENC = -20722.89294608
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13645369
PAW double counting = 18969.98088272 -18825.53171670
entropy T*S EENTRO = 0.04957642
eigenvalues EBANDS = -2159.01120911
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41526438 eV
energy without entropy = -383.46484080 energy(sigma->0) = -383.43178985
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.8669707E-02 (-0.3301116E-03)
number of electron 184.0000042 magnetization
augmentation part 6.1452282 magnetization
Broyden mixing:
rms(total) = 0.10209E-01 rms(broyden)= 0.10188E-01
rms(prec ) = 0.15262E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2537
3.8077 2.5072 1.4697 1.4697 1.0687 1.0687 0.8561 0.8561 0.7284 0.4323
0.4323 0.3468
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14391.61198909
-Hartree energ DENC = -20730.99227824
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20710578
PAW double counting = 18957.02968645 -18812.57333409
entropy T*S EENTRO = 0.04995153
eigenvalues EBANDS = -2150.99876020
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42393409 eV
energy without entropy = -383.47388562 energy(sigma->0) = -383.44058460
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1218016E-01 (-0.2909647E-03)
number of electron 184.0000042 magnetization
augmentation part 6.1451743 magnetization
Broyden mixing:
rms(total) = 0.10469E-01 rms(broyden)= 0.10434E-01
rms(prec ) = 0.13009E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3474
4.6181 2.4108 2.4108 1.1006 1.1006 1.0244 1.0244 0.9466 0.8369 0.8369
0.4298 0.4298 0.3466
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14391.61198909
-Hartree energ DENC = -20739.33603346
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25881150
PAW double counting = 18944.25900879 -18799.79859415
entropy T*S EENTRO = 0.05042999
eigenvalues EBANDS = -2142.72343160
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43611425 eV
energy without entropy = -383.48654424 energy(sigma->0) = -383.45292425
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.9741544E-02 (-0.1768240E-03)
number of electron 184.0000042 magnetization
augmentation part 6.1448018 magnetization
Broyden mixing:
rms(total) = 0.57823E-02 rms(broyden)= 0.57764E-02
rms(prec ) = 0.71372E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4208
5.5056 2.5232 2.5232 1.2827 1.2827 1.0745 1.0745 1.0037 0.8339 0.8339
0.7456 0.4305 0.4305 0.3466
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14391.61198909
-Hartree energ DENC = -20744.56607652
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28496405
PAW double counting = 18942.98303382 -18798.52244644
entropy T*S EENTRO = 0.05004482
eigenvalues EBANDS = -2137.52907021
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44585580 eV
energy without entropy = -383.49590061 energy(sigma->0) = -383.46253740
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.6768799E-02 (-0.5945438E-04)
number of electron 184.0000042 magnetization
augmentation part 6.1448235 magnetization
Broyden mixing:
rms(total) = 0.84481E-02 rms(broyden)= 0.84421E-02
rms(prec ) = 0.95776E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4478
6.0314 2.8290 2.4915 1.3433 1.3433 1.1812 0.8898 0.8898 0.9771 0.9771
0.7784 0.7784 0.4301 0.4301 0.3466
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14391.61198909
-Hartree energ DENC = -20746.65817425
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28614548
PAW double counting = 18945.67292189 -18801.21144285
entropy T*S EENTRO = 0.05036344
eigenvalues EBANDS = -2135.44613299
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45262459 eV
energy without entropy = -383.50298803 energy(sigma->0) = -383.46941241
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.4834738E-02 (-0.4109285E-04)
number of electron 184.0000042 magnetization
augmentation part 6.1445553 magnetization
Broyden mixing:
rms(total) = 0.27300E-02 rms(broyden)= 0.26933E-02
rms(prec ) = 0.34074E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4922
6.5822 2.9875 2.4174 1.8703 1.2425 1.2425 1.1539 1.1539 0.8474 0.8474
0.9300 0.7699 0.3466 0.4300 0.4300 0.6243
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14391.61198909
-Hartree energ DENC = -20747.70014625
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28140760
PAW double counting = 18950.01224350 -18805.55047263
entropy T*S EENTRO = 0.05004802
eigenvalues EBANDS = -2134.40423425
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45745933 eV
energy without entropy = -383.50750736 energy(sigma->0) = -383.47414201
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.4033990E-02 (-0.3101575E-04)
number of electron 184.0000042 magnetization
augmentation part 6.1445830 magnetization
Broyden mixing:
rms(total) = 0.49414E-02 rms(broyden)= 0.49293E-02
rms(prec ) = 0.55698E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5218
6.9517 3.3588 2.1699 2.1699 1.7460 1.1919 1.0483 1.0483 0.8592 0.8592
0.8314 0.8314 0.7989 0.7989 0.3466 0.4300 0.4300
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14391.61198909
-Hartree energ DENC = -20748.21870495
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27463226
PAW double counting = 18953.18447681 -18808.72150879
entropy T*S EENTRO = 0.05014798
eigenvalues EBANDS = -2133.88423132
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46149332 eV
energy without entropy = -383.51164130 energy(sigma->0) = -383.47820931
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.2606766E-02 (-0.2278597E-04)
number of electron 184.0000042 magnetization
augmentation part 6.1446036 magnetization
Broyden mixing:
rms(total) = 0.17524E-02 rms(broyden)= 0.17363E-02
rms(prec ) = 0.19850E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5485
7.4426 3.6191 2.3269 2.3269 1.4856 1.4856 1.0023 1.0023 1.0065 1.0065
0.8015 0.8015 0.8497 0.7548 0.7548 0.3466 0.4300 0.4300
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14391.61198909
-Hartree energ DENC = -20748.47739527
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27006793
PAW double counting = 18954.93293116 -18810.47024957
entropy T*S EENTRO = 0.05026239
eigenvalues EBANDS = -2133.62341142
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46410009 eV
energy without entropy = -383.51436248 energy(sigma->0) = -383.48085422
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1022376E-02 (-0.4968526E-05)
number of electron 184.0000042 magnetization
augmentation part 6.1445365 magnetization
Broyden mixing:
rms(total) = 0.13914E-02 rms(broyden)= 0.13892E-02
rms(prec ) = 0.15983E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5672
7.5937 3.9935 2.4977 2.4977 1.4033 1.2250 1.2250 1.1087 1.1087 0.9157
0.9157 0.8583 0.8583 0.8051 0.7815 0.7815 0.3466 0.4300 0.4300
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14391.61198909
-Hartree energ DENC = -20748.60480626
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26818084
PAW double counting = 18954.63371809 -18810.17113130
entropy T*S EENTRO = 0.05023804
eigenvalues EBANDS = -2133.49501656
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46512246 eV
energy without entropy = -383.51536050 energy(sigma->0) = -383.48186848
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 255
total energy-change (2. order) :-0.8275327E-03 (-0.2937708E-05)
number of electron 184.0000042 magnetization
augmentation part 6.1444842 magnetization
Broyden mixing:
rms(total) = 0.80656E-03 rms(broyden)= 0.80564E-03
rms(prec ) = 0.97660E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6118
7.9625 4.4753 2.5456 2.5456 1.7251 1.2434 1.2434 1.1361 1.1361 1.0368
1.0368 0.8409 0.8409 0.9369 0.8310 0.7467 0.7467 0.3466 0.4300 0.4300
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14391.61198909
-Hartree energ DENC = -20748.66968838
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26707863
PAW double counting = 18954.35900099 -18809.89654994
entropy T*S EENTRO = 0.05020149
eigenvalues EBANDS = -2133.42968747
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46595000 eV
energy without entropy = -383.51615149 energy(sigma->0) = -383.48268383
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 273
total energy-change (2. order) :-0.5146759E-03 (-0.2155303E-05)
number of electron 184.0000042 magnetization
augmentation part 6.1444643 magnetization
Broyden mixing:
rms(total) = 0.68129E-03 rms(broyden)= 0.68061E-03
rms(prec ) = 0.79929E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6331
8.1218 4.8743 2.5866 2.5866 1.6847 1.6847 1.1962 1.1962 1.0326 1.0326
1.1781 0.8487 0.8487 0.3466 0.4300 0.4300 0.9086 0.9086 0.8744 0.7622
0.7622
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14391.61198909
-Hartree energ DENC = -20748.74578155
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26696536
PAW double counting = 18953.90335433 -18809.44101621
entropy T*S EENTRO = 0.05019008
eigenvalues EBANDS = -2133.35387138
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46646467 eV
energy without entropy = -383.51665476 energy(sigma->0) = -383.48319470
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.2322202E-03 (-0.6514672E-06)
number of electron 184.0000042 magnetization
augmentation part 6.1444521 magnetization
Broyden mixing:
rms(total) = 0.44356E-03 rms(broyden)= 0.44183E-03
rms(prec ) = 0.49955E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6664
8.3089 5.2141 2.6167 2.6167 2.0965 2.0965 1.1678 1.1678 1.0727 1.0727
0.8391 0.8391 1.0571 1.0571 1.0343 0.3466 0.4300 0.4300 0.8229 0.8229
0.7755 0.7755
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14391.61198909
-Hartree energ DENC = -20748.76538180
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26667957
PAW double counting = 18953.59515139 -18809.13286881
entropy T*S EENTRO = 0.05015888
eigenvalues EBANDS = -2133.33413079
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46669689 eV
energy without entropy = -383.51685577 energy(sigma->0) = -383.48341652
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1306562E-03 (-0.4368130E-06)
number of electron 184.0000042 magnetization
augmentation part 6.1444686 magnetization
Broyden mixing:
rms(total) = 0.31603E-03 rms(broyden)= 0.31523E-03
rms(prec ) = 0.36480E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7138
8.5181 5.5611 3.1668 2.6014 2.0117 2.0117 1.4795 1.4795 1.0638 1.0638
1.2566 0.8413 0.8413 1.0134 1.0134 0.3466 0.4300 0.4300 0.9436 0.9436
0.8374 0.7810 0.7810
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14391.61198909
-Hartree energ DENC = -20748.77718524
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26641759
PAW double counting = 18953.48437834 -18809.02206230
entropy T*S EENTRO = 0.05016261
eigenvalues EBANDS = -2133.32223323
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46682755 eV
energy without entropy = -383.51699016 energy(sigma->0) = -383.48354842
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.9822923E-04 (-0.3644281E-06)
number of electron 184.0000042 magnetization
augmentation part 6.1444732 magnetization
Broyden mixing:
rms(total) = 0.26217E-03 rms(broyden)= 0.26175E-03
rms(prec ) = 0.29627E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7218
8.6168 5.9130 3.3609 2.6243 2.3445 1.8478 1.8478 1.1126 1.1126 1.1700
1.1700 1.1734 1.0489 1.0489 0.8405 0.8405 0.3466 0.4300 0.4300 0.8712
0.8712 0.7720 0.7720 0.7570
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14391.61198909
-Hartree energ DENC = -20748.79265269
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26650438
PAW double counting = 18953.30693814 -18808.84457737
entropy T*S EENTRO = 0.05017545
eigenvalues EBANDS = -2133.30700837
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46692578 eV
energy without entropy = -383.51710123 energy(sigma->0) = -383.48365093
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2439075E-04 (-0.1570932E-06)
number of electron 184.0000042 magnetization
augmentation part 6.1444808 magnetization
Broyden mixing:
rms(total) = 0.12938E-03 rms(broyden)= 0.12848E-03
rms(prec ) = 0.14211E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7266
8.7435 6.0381 3.5883 2.4917 2.4917 1.6400 1.6400 1.4720 1.4720 1.0963
1.0963 1.0593 1.0593 0.8425 0.8425 0.3466 0.4300 0.4300 1.0810 1.0810
1.0409 0.8090 0.8090 0.7820 0.7820
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14391.61198909
-Hartree energ DENC = -20748.79809021
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26653087
PAW double counting = 18953.42397822 -18808.96162428
entropy T*S EENTRO = 0.05018205
eigenvalues EBANDS = -2133.30162150
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46695017 eV
energy without entropy = -383.51713222 energy(sigma->0) = -383.48367752
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1496592E-04 (-0.8073766E-07)
number of electron 184.0000042 magnetization
augmentation part 6.1444798 magnetization
Broyden mixing:
rms(total) = 0.94264E-04 rms(broyden)= 0.94223E-04
rms(prec ) = 0.10375E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7300
8.7663 6.1958 3.5889 2.4676 2.4676 1.9244 1.8019 1.8019 1.1476 1.1476
1.2724 1.2724 1.0577 1.0577 0.8422 0.8422 1.0282 1.0282 0.3466 0.4300
0.4300 0.9136 0.7973 0.7973 0.7779 0.7779
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14391.61198909
-Hartree energ DENC = -20748.80216128
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26653917
PAW double counting = 18953.46135055 -18808.99899385
entropy T*S EENTRO = 0.05017960
eigenvalues EBANDS = -2133.29757400
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46696514 eV
energy without entropy = -383.51714474 energy(sigma->0) = -383.48369167
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1122033E-04 (-0.4949812E-07)
number of electron 184.0000042 magnetization
augmentation part 6.1444811 magnetization
Broyden mixing:
rms(total) = 0.85806E-04 rms(broyden)= 0.85744E-04
rms(prec ) = 0.93814E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7551
8.8139 6.5449 4.0309 2.5211 2.5211 2.2355 1.6960 1.6960 1.2553 1.2553
1.3643 1.3643 1.0363 1.0363 1.0747 1.0747 0.8424 0.8424 0.3466 0.4300
0.4300 0.8311 0.8311 0.8094 0.8094 0.8476 0.8476
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14391.61198909
-Hartree energ DENC = -20748.80414514
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26650791
PAW double counting = 18953.46194918 -18808.99958353
entropy T*S EENTRO = 0.05017911
eigenvalues EBANDS = -2133.29557858
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46697636 eV
energy without entropy = -383.51715547 energy(sigma->0) = -383.48370273
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.8185274E-05 (-0.3383234E-07)
number of electron 184.0000042 magnetization
augmentation part 6.1444811 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14391.61198909
-Hartree energ DENC = -20748.80634120
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26650396
PAW double counting = 18953.47212800 -18809.00977035
entropy T*S EENTRO = 0.05017976
eigenvalues EBANDS = -2133.29337940
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46698454 eV
energy without entropy = -383.51716430 energy(sigma->0) = -383.48371113
--------------------------------------------------------------------------------------------------------
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 -57.5560 2 -57.4014 3 -57.9494 4 -57.6533 5 -57.5507
6 -58.0432 7 -93.0414 8 -93.4894 9 -93.0205 10 -92.7645
11 -92.7885 12 -93.1608 13 -93.5900 14 -93.1612 15 -92.8540
16 -92.8033 17 -79.3461 18 -79.6858 19 -80.4190 20 -80.2244
21 -79.5718 22 -79.8206 23 -80.5074 24 -80.2699 25 -71.9821
26 -72.2475 27 -72.1946 28 -71.9674 29 -72.1831 30 -72.3551
31 -41.6865 32 -41.5891 33 -43.3902 34 -41.2002 35 -41.1592
36 -41.2607 37 -41.7491 38 -41.7841 39 -41.7147 40 -44.7218
41 -44.6518 42 -39.7199 43 -39.7396 44 -39.6972 45 -39.7815
46 -39.7006 47 -39.8128 48 -42.9409 49 -42.9377 50 -42.8592
51 -42.8911 52 -41.8026 53 -41.7068 54 -43.6294 55 -41.3988
56 -41.3598 57 -41.4760 58 -41.8195 59 -41.8491 60 -41.7958
61 -44.8396 62 -44.7423 63 -39.9424 64 -39.8528 65 -39.8619
66 -39.8500 67 -39.7459 68 -39.8091 69 -42.8929 70 -42.9155
71 -43.0822 72 -43.0704
E-fermi : -5.2114 XC(G=0): -1.0314 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0653 2.00000
2 -24.9856 2.00000
3 -24.5067 2.00000
4 -24.4284 2.00000
5 -24.1965 2.00000
6 -24.0331 2.00000
7 -23.6847 2.00000
8 -23.5079 2.00000
9 -20.5378 2.00000
10 -20.5359 2.00000
11 -20.3416 2.00000
12 -20.3322 2.00000
13 -19.5631 2.00000
14 -19.5396 2.00000
15 -17.3167 2.00000
16 -17.2123 2.00000
17 -16.8395 2.00000
18 -16.6836 2.00000
19 -16.4245 2.00000
20 -16.2609 2.00000
21 -13.7266 2.00000
22 -13.5746 2.00000
23 -13.3860 2.00000
24 -13.2099 2.00000
25 -12.8080 2.00000
26 -12.7782 2.00000
27 -12.5583 2.00000
28 -12.4908 2.00000
29 -12.2989 2.00000
30 -12.1084 2.00000
31 -11.7481 2.00000
32 -11.5925 2.00000
33 -11.4766 2.00000
34 -11.3358 2.00000
35 -11.3086 2.00000
36 -11.2358 2.00000
37 -10.5717 2.00000
38 -10.5236 2.00000
39 -10.2726 2.00000
40 -10.1656 2.00000
41 -10.0217 2.00000
42 -9.9129 2.00000
43 -9.8553 2.00000
44 -9.7683 2.00000
45 -9.6778 2.00000
46 -9.6408 2.00000
47 -9.5399 2.00000
48 -9.5064 2.00000
49 -9.4150 2.00000
50 -9.3696 2.00000
51 -9.3185 2.00000
52 -9.2164 2.00000
53 -9.1305 2.00000
54 -9.0840 2.00000
55 -9.0681 2.00000
56 -8.9238 2.00000
57 -8.8147 2.00000
58 -8.6965 2.00000
59 -8.6427 2.00000
60 -8.6263 2.00000
61 -8.5018 2.00000
62 -8.4489 2.00000
63 -8.2249 2.00000
64 -8.1861 2.00000
65 -8.1100 2.00000
66 -8.0557 2.00000
67 -7.9146 2.00000
68 -7.9020 2.00000
69 -7.8586 2.00000
70 -7.7781 2.00000
71 -7.5430 2.00000
72 -7.4815 2.00000
73 -7.4516 2.00000
74 -7.3422 2.00000
75 -7.2149 2.00000
76 -7.1252 2.00000
77 -7.0908 2.00000
78 -7.0037 2.00000
79 -6.8967 2.00000
80 -6.8278 2.00000
81 -6.8044 2.00000
82 -6.7090 2.00000
83 -6.7026 2.00000
84 -6.5413 2.00000
85 -6.1158 2.00000
86 -6.0590 2.00000
87 -5.9207 2.00001
88 -5.8769 2.00003
89 -5.4282 2.06360
90 -5.4123 2.05122
91 -5.3725 1.98291
92 -5.3465 1.90224
93 -0.8304 -0.00000
94 -0.7559 -0.00000
95 -0.3855 -0.00000
96 -0.3242 -0.00000
97 -0.2059 -0.00000
98 -0.1066 -0.00000
99 -0.0430 -0.00000
100 -0.0235 -0.00000
101 0.1542 0.00000
102 0.2451 0.00000
103 0.2734 0.00000
104 0.3343 0.00000
105 0.3869 0.00000
106 0.4006 0.00000
107 0.5148 0.00000
108 0.5272 0.00000
109 0.5487 0.00000
110 0.6163 0.00000
111 0.6322 0.00000
112 0.6681 0.00000
113 0.6822 0.00000
114 0.7053 0.00000
115 0.7566 0.00000
116 0.7841 0.00000
117 0.8016 0.00000
118 0.8217 0.00000
119 0.8405 0.00000
120 0.8591 0.00000
121 0.9060 0.00000
122 0.9209 0.00000
123 0.9417 0.00000
124 1.0480 0.00000
125 1.0727 0.00000
126 1.0797 0.00000
127 1.0940 0.00000
128 1.1170 0.00000
129 1.1579 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.178 13.534 0.001 0.003 -0.001 -0.004 -0.010 0.003
13.534 17.996 0.002 0.004 -0.001 -0.005 -0.014 0.005
0.001 0.002 -4.315 0.001 -0.003 8.443 -0.003 0.005
0.003 0.004 0.001 -4.312 0.001 -0.003 8.438 -0.002
-0.001 -0.001 -0.003 0.001 -4.308 0.005 -0.002 8.431
-0.004 -0.005 8.443 -0.003 0.005 -18.656 0.005 -0.010
-0.010 -0.014 -0.003 8.438 -0.002 0.005 -18.647 0.003
0.003 0.005 0.005 -0.002 8.431 -0.010 0.003 -18.634
total augmentation occupancy for first ion, spin component: 1
7.270 -3.083 0.100 0.200 -0.038 0.015 0.031 -0.006
-3.083 1.335 -0.076 -0.158 0.035 -0.008 -0.017 0.004
0.100 -0.076 1.591 -0.000 -0.005 0.137 -0.003 0.006
0.200 -0.158 -0.000 1.588 0.003 -0.003 0.131 -0.002
-0.038 0.035 -0.005 0.003 1.604 0.005 -0.002 0.125
0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001
0.031 -0.017 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.006 0.004 0.006 -0.002 0.125 0.001 -0.000 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 4953.11186 3995.00290 5443.48451 633.66085 -458.40357 1317.10197
Hartree 6937.43148 6123.75828 7687.61896 543.59207 -388.75063 1280.14652
E(xc) -723.87933 -724.17100 -724.00677 0.23893 -0.29191 -0.11971
Local -13880.75623-12108.16338-15099.81819 -1171.28862 826.26432 -2601.22029
n-local -65.46115 -62.49743 -63.94111 -0.39707 -0.04431 -1.63576
augment 10.92262 10.18529 10.01461 -0.30725 1.43870 -0.00119
Kinetic 2746.27715 2742.19304 2722.65377 -4.96819 19.54698 5.96870
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -9.5908611 -10.9295620 -11.2314855 0.5307214 -0.2404104 0.2402378
in kB -1.7073622 -1.9456774 -1.9994257 0.0944789 -0.0427978 0.0427671
external PRESSURE = -1.8841551 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
-----------------------------------------------------------------------------------------------
0.975E+02 -.316E+02 -.106E+03 -.964E+02 0.302E+02 0.103E+03 -.111E+01 0.135E+01 0.331E+01 0.594E-04 -.294E-04 0.758E-04
0.569E+02 0.183E+03 0.261E+02 -.566E+02 -.180E+03 -.258E+02 -.330E+00 -.302E+01 -.318E+00 0.939E-04 0.312E-05 0.508E-04
0.154E+03 0.112E+03 0.250E+02 -.152E+03 -.110E+03 -.248E+02 -.172E+01 -.257E+01 -.248E+00 0.432E-04 0.193E-04 0.281E-04
-.134E+03 -.300E+02 -.103E+03 0.131E+03 0.303E+02 0.100E+03 0.246E+01 -.231E+00 0.261E+01 -.400E-04 0.673E-04 0.197E-06
0.753E+02 -.604E+02 -.101E+03 -.724E+02 0.602E+02 0.100E+03 -.303E+01 0.174E+00 0.850E+00 -.183E-03 0.940E-04 -.217E-04
0.536E+02 -.149E+03 -.618E+02 -.515E+02 0.148E+03 0.605E+02 -.218E+01 0.169E+01 0.128E+01 -.327E-04 -.729E-04 0.628E-04
0.826E+02 0.547E+02 -.169E+01 -.849E+02 -.566E+02 0.184E+00 0.228E+01 0.181E+01 0.149E+01 0.112E-03 -.292E-04 0.446E-04
0.116E+03 0.229E+02 -.203E+02 -.116E+03 -.258E+02 0.221E+02 0.896E-01 0.280E+01 -.178E+01 0.269E-04 -.110E-06 0.621E-04
-.214E+02 -.160E+03 0.240E+02 0.230E+02 0.163E+03 -.255E+02 -.170E+01 -.231E+01 0.139E+01 0.172E-03 -.112E-03 0.118E-03
-.524E+02 0.996E+02 0.769E+02 0.540E+02 -.100E+03 -.775E+02 -.163E+01 0.471E+00 0.679E+00 -.186E-03 0.116E-03 0.523E-04
0.156E+02 0.162E+03 -.779E+02 -.158E+02 -.165E+03 0.791E+02 0.162E+00 0.215E+01 -.116E+01 -.728E-04 0.220E-03 0.369E-04
-.413E+02 -.497E+02 -.467E+02 0.394E+02 0.527E+02 0.477E+02 0.203E+01 -.301E+01 -.988E+00 -.924E-04 0.158E-03 -.485E-04
-.396E+02 -.899E+02 -.550E+02 0.378E+02 0.895E+02 0.576E+02 0.187E+01 0.591E+00 -.258E+01 -.536E-04 -.376E-04 0.233E-04
-.207E+03 0.103E+03 0.505E+02 0.209E+03 -.105E+03 -.520E+02 -.211E+01 0.217E+01 0.156E+01 0.159E-04 -.407E-04 -.887E-04
0.522E+02 0.995E+02 0.877E+02 -.542E+02 -.100E+03 -.895E+02 0.196E+01 0.533E+00 0.176E+01 -.249E-03 0.288E-03 0.124E-03
0.747E+02 0.112E+03 -.101E+03 -.761E+02 -.112E+03 0.102E+03 0.139E+01 0.184E+00 -.185E+01 -.150E-03 -.938E-05 -.238E-03
-.850E+02 -.574E+02 0.264E+03 0.120E+03 0.528E+02 -.275E+03 -.354E+02 0.467E+01 0.112E+02 0.142E-03 -.678E-04 0.689E-04
0.760E+02 -.589E+02 -.103E+03 -.830E+02 0.565E+02 0.121E+03 0.696E+01 0.246E+01 -.175E+02 0.353E-03 -.108E-03 0.207E-03
0.647E+02 -.113E+03 0.243E+03 -.309E+02 0.104E+03 -.242E+03 -.338E+02 0.868E+01 -.145E+01 0.696E-04 -.728E-04 -.135E-04
0.234E+03 -.228E+03 -.542E+02 -.218E+03 0.262E+03 0.464E+02 -.158E+02 -.334E+02 0.782E+01 0.610E-04 -.392E-04 0.118E-03
-.200E+02 0.183E+02 0.289E+03 0.192E+01 -.462E+02 -.306E+03 0.181E+02 0.278E+02 0.171E+02 -.795E-04 0.124E-03 -.150E-03
-.212E+03 0.475E+02 -.802E+02 0.217E+03 -.459E+02 0.945E+02 -.586E+01 -.167E+01 -.143E+02 0.210E-04 0.303E-03 -.129E-03
-.885E+02 -.115E+03 0.252E+03 0.790E+02 0.818E+02 -.257E+03 0.943E+01 0.333E+02 0.554E+01 -.281E-04 -.219E-04 -.118E-03
-.307E+03 -.175E+03 -.264E+02 0.333E+03 0.161E+03 0.237E+01 -.262E+02 0.133E+02 0.239E+02 -.861E-04 -.681E-04 0.554E-04
-.589E+01 0.522E+02 -.107E+02 0.571E+01 -.537E+02 0.114E+02 0.208E+00 0.140E+01 -.793E+00 0.288E-04 0.696E-04 0.169E-03
0.962E+02 0.421E+02 -.203E+03 -.950E+02 -.576E+02 0.206E+03 -.110E+01 0.155E+02 -.342E+01 0.214E-04 0.222E-04 -.124E-03
0.633E+01 -.129E+03 0.781E+02 -.223E+02 0.131E+03 -.859E+02 0.160E+02 -.219E+01 0.787E+01 -.396E-03 -.627E-04 -.454E-04
-.387E+02 0.127E+03 0.124E+01 0.375E+02 -.128E+03 -.990E+00 0.119E+01 0.533E+00 -.389E+00 -.125E-03 0.131E-03 -.749E-04
-.675E+02 0.793E+02 -.211E+03 0.542E+02 -.846E+02 0.217E+03 0.134E+02 0.540E+01 -.609E+01 0.123E-03 0.105E-03 0.323E-05
-.727E+02 0.182E+03 0.998E+02 0.589E+02 -.183E+03 -.105E+03 0.137E+02 0.902E+00 0.575E+01 -.140E-04 0.337E-04 0.102E-04
0.439E+02 0.276E+02 -.720E+02 -.455E+02 -.303E+02 0.763E+02 0.162E+01 0.268E+01 -.422E+01 0.108E-04 -.120E-05 0.266E-04
0.873E+01 -.740E+02 -.425E+02 -.757E+01 0.788E+02 0.442E+02 -.116E+01 -.484E+01 -.177E+01 0.129E-04 -.901E-05 0.235E-04
0.445E+02 -.490E+02 0.765E+02 -.505E+02 0.526E+02 -.804E+02 0.604E+01 -.361E+01 0.385E+01 0.395E-04 -.215E-04 0.124E-04
0.266E+02 0.633E+02 -.495E+02 -.274E+02 -.656E+02 0.543E+02 0.738E+00 0.232E+01 -.481E+01 0.280E-04 0.842E-05 0.383E-05
-.363E+02 0.602E+02 0.336E+02 0.409E+02 -.621E+02 -.356E+02 -.465E+01 0.191E+01 0.197E+01 0.122E-04 0.405E-05 0.204E-04
0.494E+02 0.582E+02 0.412E+02 -.533E+02 -.598E+02 -.445E+02 0.386E+01 0.168E+01 0.329E+01 0.278E-04 -.166E-05 0.111E-04
0.717E+02 0.141E+02 0.469E+02 -.756E+02 -.135E+02 -.506E+02 0.388E+01 -.581E+00 0.367E+01 -.295E-05 0.457E-05 -.119E-04
0.567E+02 0.403E+02 -.476E+02 -.590E+02 -.421E+02 0.521E+02 0.229E+01 0.176E+01 -.450E+01 0.191E-05 0.238E-05 0.303E-04
0.320E+01 0.679E+02 0.276E+02 0.239E-01 -.719E+02 -.293E+02 -.323E+01 0.396E+01 0.174E+01 0.236E-04 -.893E-05 -.381E-05
0.645E+02 -.603E+02 0.927E+02 -.690E+02 0.643E+02 -.983E+02 0.457E+01 -.399E+01 0.559E+01 0.454E-05 -.700E-05 -.161E-04
0.113E+03 0.996E+00 -.444E+02 -.120E+03 -.290E+01 0.476E+02 0.732E+01 0.192E+01 -.328E+01 0.218E-04 -.405E-05 0.177E-04
-.113E+02 -.348E+02 0.489E+02 0.123E+02 0.357E+02 -.519E+02 -.106E+01 -.882E+00 0.287E+01 0.287E-04 -.276E-04 0.521E-04
0.847E+01 -.627E+02 -.277E+02 -.852E+01 0.652E+02 0.296E+02 0.540E-01 -.244E+01 -.190E+01 0.278E-04 -.590E-04 0.825E-05
-.134E+02 0.397E+02 -.905E+01 0.150E+02 -.417E+02 0.107E+02 -.155E+01 0.203E+01 -.165E+01 -.977E-04 0.535E-04 -.257E-04
-.671E+01 0.246E+02 0.562E+02 0.681E+01 -.254E+02 -.592E+02 -.157E+00 0.824E+00 0.298E+01 -.372E-04 0.354E-04 0.595E-04
0.261E+02 0.600E+02 -.179E+01 -.280E+02 -.620E+02 0.574E+00 0.193E+01 0.204E+01 0.125E+01 0.299E-04 0.605E-04 0.199E-04
-.167E+02 0.437E+02 -.317E+02 0.191E+02 -.451E+02 0.329E+02 -.247E+01 0.145E+01 -.122E+01 -.622E-04 0.640E-04 -.417E-04
0.861E+02 -.192E+02 -.258E+02 -.929E+02 0.214E+02 0.247E+02 0.675E+01 -.226E+01 0.117E+01 0.967E-04 -.206E-04 0.155E-05
-.183E+02 -.437E+02 -.783E+02 0.216E+02 0.479E+02 0.830E+02 -.334E+01 -.425E+01 -.468E+01 -.410E-04 -.406E-04 -.834E-04
-.476E+02 -.341E+02 0.637E+02 0.532E+02 0.359E+02 -.681E+02 -.555E+01 -.172E+01 0.427E+01 -.846E-04 -.160E-04 0.195E-04
0.134E+01 -.558E+02 -.599E+02 -.597E+00 0.591E+02 0.663E+02 -.743E+00 -.318E+01 -.635E+01 -.622E-04 -.400E-04 -.456E-04
-.205E+02 -.105E+02 -.858E+02 0.199E+02 0.106E+02 0.910E+02 0.673E+00 -.531E-01 -.523E+01 -.141E-04 0.211E-04 0.243E-04
-.945E+02 0.156E+02 -.747E+01 0.995E+02 -.173E+02 0.665E+01 -.494E+01 0.176E+01 0.840E+00 0.708E-05 0.725E-05 -.826E-05
-.383E+02 -.613E+02 0.772E+02 0.416E+02 0.680E+02 -.804E+02 -.323E+01 -.671E+01 0.317E+01 -.470E-05 0.209E-04 -.344E-04
0.135E+02 -.637E+01 -.825E+02 -.135E+02 0.558E+01 0.878E+02 0.871E-01 0.791E+00 -.532E+01 -.427E-04 0.290E-04 0.194E-04
0.402E+02 0.275E+02 0.354E+01 -.433E+02 -.315E+02 -.576E+01 0.291E+01 0.398E+01 0.229E+01 -.749E-04 0.170E-04 -.241E-04
0.420E+02 -.643E+02 -.895E+01 -.444E+02 0.690E+02 0.791E+01 0.236E+01 -.468E+01 0.104E+01 -.475E-04 0.123E-04 -.485E-05
0.111E+02 -.819E+02 0.140E+02 -.112E+02 0.868E+02 -.161E+02 0.174E+00 -.492E+01 0.211E+01 -.968E-05 -.174E-04 0.971E-05
0.405E+01 -.357E+02 -.733E+02 -.380E+01 0.362E+02 0.786E+02 -.235E+00 -.568E+00 -.531E+01 -.941E-05 -.121E-04 0.416E-04
0.620E+02 -.151E+02 -.367E+00 -.667E+02 0.128E+02 -.716E+00 0.476E+01 0.229E+01 0.107E+01 -.284E-04 -.245E-04 0.736E-05
-.338E+02 -.892E+02 0.873E+02 0.357E+02 0.956E+02 -.924E+02 -.187E+01 -.633E+01 0.509E+01 0.122E-05 0.612E-05 -.438E-04
-.372E+02 -.897E+02 -.723E+02 0.375E+02 0.957E+02 0.782E+02 -.330E+00 -.600E+01 -.583E+01 -.125E-04 0.178E-05 0.385E-04
-.467E+02 0.150E+02 0.515E+02 0.474E+02 -.152E+02 -.545E+02 -.712E+00 0.147E+00 0.299E+01 0.338E-04 0.340E-04 -.415E-04
-.714E+02 0.260E+02 -.192E+02 0.738E+02 -.268E+02 0.209E+02 -.243E+01 0.836E+00 -.171E+01 0.617E-04 0.142E-05 -.507E-05
0.369E+02 0.442E+02 0.271E-01 -.395E+02 -.455E+02 0.961E+00 0.263E+01 0.134E+01 -.980E+00 -.966E-04 0.353E-05 0.108E-04
0.643E+01 0.149E+01 0.525E+02 -.697E+01 0.291E+00 -.550E+02 0.546E+00 -.178E+01 0.249E+01 -.535E-04 0.616E-04 -.384E-04
0.365E+02 -.226E+01 -.283E+02 -.389E+02 0.425E+01 0.285E+02 0.233E+01 -.200E+01 -.226E+00 -.957E-04 0.489E-04 -.156E-04
0.178E+02 0.576E+02 -.250E+02 -.189E+02 -.604E+02 0.254E+02 0.108E+01 0.286E+01 -.388E+00 -.518E-04 -.436E-04 -.929E-05
-.284E+02 -.575E+02 -.548E+02 0.297E+02 0.642E+02 0.564E+02 -.129E+01 -.680E+01 -.160E+01 0.223E-04 0.127E-03 0.331E-04
-.761E+02 0.569E+02 -.450E+02 0.816E+02 -.610E+02 0.465E+02 -.565E+01 0.408E+01 -.149E+01 0.102E-03 -.542E-04 0.214E-04
-.704E+02 0.119E+02 0.652E+02 0.756E+02 -.104E+02 -.701E+02 -.518E+01 -.151E+01 0.484E+01 0.115E-03 0.466E-04 -.964E-04
-.346E+02 0.838E+02 -.324E+02 0.365E+02 -.892E+02 0.366E+02 -.189E+01 0.545E+01 -.425E+01 0.381E-04 -.103E-03 0.931E-04
-----------------------------------------------------------------------------------------------
0.358E+02 -.566E+02 -.332E+02 0.853E-13 0.426E-13 -.497E-13 -.358E+02 0.566E+02 0.332E+02 -.629E-03 0.114E-02 0.315E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.32226 10.55475 4.77615 0.035301 -0.010921 0.026379
7.87626 7.94267 4.05680 -0.002668 0.010076 0.007144
3.97334 9.12970 3.30322 -0.008358 -0.000016 -0.004536
19.53065 12.77863 7.40609 0.010120 -0.020260 0.004758
16.67414 11.61613 7.51947 -0.104854 -0.042083 -0.018049
17.98858 15.50865 7.39802 -0.000075 -0.000570 0.005295
7.93535 9.80675 4.15205 -0.003349 -0.017190 -0.015496
4.92241 10.72245 3.56683 -0.024369 -0.037819 0.001660
10.67493 10.80406 5.29901 -0.071732 0.015770 -0.042086
13.31489 9.49301 5.25563 0.010073 0.043359 0.084676
11.10911 8.45294 7.16482 -0.057555 -0.044972 -0.002516
18.34531 11.50035 6.72029 0.069170 -0.018569 0.057517
19.42370 14.50362 6.72694 0.097469 0.106518 0.034576
19.21981 8.43382 6.64132 0.000363 0.036696 0.045582
17.26443 6.41194 5.57629 -0.006975 0.050132 0.032339
17.11077 7.31916 8.50408 0.004178 -0.010063 0.092050
8.30351 10.43852 2.66885 -0.003587 0.027150 -0.005248
9.12927 10.23058 5.21387 -0.022506 0.005107 0.006028
5.65039 11.24475 2.15234 -0.051471 0.062346 -0.081868
3.86180 11.93679 3.98768 -0.115568 0.015031 0.033979
18.18483 11.66746 5.08205 -0.017614 -0.073564 -0.000574
18.93246 9.99904 7.05930 0.034416 -0.051841 -0.016928
19.31252 14.27650 5.07110 -0.029342 -0.038217 0.026388
20.84474 15.34748 6.96266 -0.047272 -0.073240 -0.091228
11.70419 9.53623 5.91729 0.028011 -0.060297 -0.010297
10.23042 9.20594 8.44803 0.092858 0.012525 -0.005310
13.88333 11.12680 5.27608 0.074528 -0.034969 0.145131
17.84947 7.39824 6.91038 0.053089 0.002695 -0.139389
18.16663 7.69790 9.80970 0.089179 0.108493 0.042360
18.30897 5.15616 5.01163 -0.053766 -0.033153 0.089236
5.97370 9.98538 5.65493 -0.000586 0.005700 0.006156
6.56358 11.57104 5.13604 -0.007039 -0.003409 -0.004631
7.54902 10.87534 2.21955 0.017171 -0.036348 0.022436
7.71745 7.47814 5.04096 -0.005874 0.004139 0.015189
8.82655 7.55990 3.65521 0.006139 -0.004470 -0.005179
7.07343 7.60845 3.38234 -0.006329 -0.013793 -0.004777
3.17873 9.25965 2.55234 -0.003706 -0.009700 -0.001424
3.50386 8.78129 4.23708 0.001999 0.002083 -0.008298
4.63884 8.32740 2.95039 -0.003069 0.003337 -0.000308
5.09101 11.70852 1.50662 0.048865 -0.041085 0.059247
3.00734 11.68138 4.37130 0.077717 0.019803 -0.037017
11.16989 11.20396 3.95638 -0.015997 0.014077 -0.049000
10.64488 11.97708 6.21947 -0.002977 0.001051 0.014966
14.07449 8.49309 6.07066 0.028504 -0.011925 -0.005225
13.38958 9.09594 3.82146 -0.060609 -0.064046 -0.065266
10.16659 7.46533 6.55980 0.016929 0.012594 0.031038
12.29931 7.76917 7.74764 -0.025036 0.026058 -0.004409
9.28419 9.53650 8.27680 -0.045519 0.001472 -0.013293
10.70707 9.82316 9.10378 -0.012375 -0.031825 -0.028179
14.67571 11.36086 4.68248 0.071533 0.068996 -0.112224
14.00197 11.56962 6.18670 -0.001389 0.038747 -0.011493
19.38350 12.79886 8.49925 0.078821 0.040813 0.019399
20.55715 12.41888 7.22272 0.041250 0.021633 0.018898
18.58402 12.48497 4.72210 0.011512 0.071910 -0.007112
16.66890 11.45828 8.60848 0.079707 -0.003355 -0.052055
16.08373 10.81458 7.05477 -0.240195 -0.003660 0.066642
16.19265 12.58105 7.30181 -0.047283 -0.013135 0.002164
17.96507 16.51924 6.95921 0.011355 -0.031191 -0.001076
18.05235 15.62127 8.49307 0.014101 -0.010284 -0.034331
17.02221 15.03038 7.17630 0.020357 -0.008961 -0.010705
19.53081 15.02803 4.49916 0.013461 0.039561 -0.026746
20.85421 16.03485 7.64251 -0.001565 0.087689 0.080071
19.55954 8.33645 5.18916 0.008302 -0.018368 -0.009457
20.39409 8.02359 7.46563 -0.016567 -0.031200 -0.020610
16.01064 5.77319 6.06856 0.001381 0.004172 0.007640
17.01683 7.26799 4.38141 0.011106 0.008110 0.020254
15.98908 8.29810 8.61031 -0.008649 0.000766 -0.012437
16.60483 5.92618 8.67789 0.006475 0.001070 -0.002936
18.36218 8.67578 10.02759 -0.028557 -0.156947 -0.028185
18.98190 7.11989 10.00978 -0.069065 0.051320 -0.023691
19.04365 5.37188 4.34544 0.069449 0.022742 -0.068258
18.58736 4.39041 5.62205 -0.011444 0.017705 -0.017350
-----------------------------------------------------------------------------------
total drift: 0.038546 -0.037403 0.019919
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.4669845410 eV
energy without entropy= -383.5171643014 energy(sigma->0) = -383.48371113
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.672 1.494 0.013 2.179
2 0.672 1.505 0.017 2.194
3 0.672 1.504 0.017 2.193
4 0.672 1.498 0.013 2.183
5 0.673 1.511 0.017 2.201
6 0.671 1.502 0.017 2.190
7 0.667 0.960 0.334 1.961
8 0.673 0.961 0.319 1.953
9 0.678 0.963 0.267 1.908
10 0.681 0.987 0.238 1.905
11 0.679 0.980 0.234 1.893
12 0.667 0.968 0.340 1.975
13 0.672 0.958 0.317 1.947
14 0.673 0.964 0.273 1.910
15 0.678 0.979 0.235 1.892
16 0.680 0.980 0.237 1.897
17 1.243 2.950 0.010 4.203
18 1.236 2.971 0.005 4.212
19 1.242 2.952 0.010 4.204
20 1.245 2.944 0.010 4.199
21 1.243 2.950 0.010 4.204
22 1.234 2.977 0.005 4.216
23 1.242 2.953 0.010 4.205
24 1.245 2.945 0.010 4.200
25 0.974 2.197 0.006 3.177
26 0.964 2.232 0.014 3.210
27 0.970 2.226 0.015 3.211
28 0.975 2.193 0.006 3.173
29 0.961 2.236 0.014 3.212
30 0.964 2.234 0.014 3.212
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.148 0.006 0.000 0.154
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.164
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.154 0.006 0.000 0.160
41 0.154 0.006 0.000 0.161
42 0.152 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.151 0.001 0.000 0.152
45 0.152 0.001 0.000 0.152
46 0.152 0.001 0.000 0.152
47 0.151 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.161 0.004 0.000 0.165
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 0.149 0.006 0.000 0.155
55 0.161 0.002 0.000 0.164
56 0.161 0.002 0.000 0.164
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.163
59 0.161 0.002 0.000 0.163
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.161
62 0.156 0.006 0.000 0.162
63 0.152 0.001 0.000 0.152
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.152
68 0.152 0.001 0.000 0.152
69 0.160 0.004 0.000 0.164
70 0.161 0.004 0.000 0.165
71 0.161 0.004 0.000 0.166
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.11 55.78 3.03 91.93
total amount of memory used by VASP MPI-rank0 563031. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7999. 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): 692.634
User time (sec): 613.419
System time (sec): 79.215
Elapsed time (sec): 694.718
Maximum memory used (kb): 1303888.
Average memory used (kb): N/A
Minor page faults: 447403
Major page faults: 0
Voluntary context switches: 12632