iterations/neb0_image02_iter48_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 08:11:10
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 0.205 0.529 0.310- 31 1.10 32 1.10 8 1.86 7 1.89
2 0.257 0.398 0.262- 34 1.10 36 1.10 35 1.10 7 1.87
3 0.127 0.458 0.211- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.655 0.638 0.503- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.559 0.579 0.506- 55 1.10 56 1.10 57 1.10 12 1.87
6 0.605 0.775 0.503- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.259 0.492 0.268- 18 1.65 17 1.66 2 1.87 1 1.89
8 0.158 0.537 0.229- 20 1.67 19 1.67 1 1.86 3 1.87
9 0.351 0.541 0.345- 42 1.49 43 1.49 18 1.66 25 1.75
10 0.440 0.476 0.344- 45 1.49 44 1.50 27 1.73 25 1.74
11 0.365 0.424 0.469- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.616 0.574 0.456- 22 1.65 21 1.65 5 1.87 4 1.88
13 0.653 0.724 0.458- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.646 0.421 0.452- 63 1.50 64 1.50 22 1.64 28 1.73
15 0.581 0.319 0.380- 65 1.50 66 1.50 30 1.70 28 1.77
16 0.575 0.364 0.573- 68 1.48 67 1.48 28 1.73 29 1.81
17 0.272 0.524 0.169- 33 0.98 7 1.66
18 0.299 0.512 0.339- 7 1.65 9 1.66
19 0.183 0.563 0.134- 40 0.97 8 1.67
20 0.123 0.598 0.257- 41 0.97 8 1.67
21 0.612 0.582 0.346- 54 0.98 12 1.65
22 0.636 0.499 0.479- 14 1.64 12 1.65
23 0.648 0.713 0.347- 61 0.97 13 1.68
24 0.700 0.766 0.473- 62 0.96 13 1.67
25 0.386 0.478 0.386- 10 1.74 9 1.75 11 1.76
26 0.336 0.461 0.554- 48 1.01 49 1.02 11 1.72
27 0.462 0.556 0.350- 51 1.01 50 1.03 10 1.73
28 0.601 0.369 0.470- 14 1.73 16 1.73 15 1.77
29 0.613 0.385 0.664- 70 0.96 69 0.98 16 1.81
30 0.615 0.257 0.342- 71 1.02 72 1.04 15 1.70
31 0.194 0.501 0.368- 1 1.10
32 0.213 0.580 0.333- 1 1.10
33 0.246 0.545 0.139- 17 0.98
34 0.252 0.375 0.327- 2 1.10
35 0.289 0.379 0.235- 2 1.10
36 0.230 0.382 0.217- 2 1.10
37 0.100 0.464 0.161- 3 1.10
38 0.111 0.440 0.273- 3 1.10
39 0.149 0.418 0.188- 3 1.10
40 0.164 0.586 0.092- 19 0.97
41 0.095 0.586 0.283- 20 0.97
42 0.367 0.561 0.255- 9 1.49
43 0.349 0.600 0.406- 9 1.49
44 0.464 0.423 0.397- 10 1.50
45 0.442 0.458 0.248- 10 1.49
46 0.334 0.375 0.428- 11 1.49
47 0.405 0.390 0.508- 11 1.49
48 0.304 0.477 0.542- 26 1.01
49 0.351 0.492 0.598- 26 1.02
50 0.485 0.571 0.304- 27 1.03
51 0.467 0.578 0.410- 27 1.01
52 0.651 0.639 0.576- 4 1.10
53 0.689 0.619 0.490- 4 1.10
54 0.625 0.624 0.324- 21 0.98
55 0.558 0.570 0.578- 5 1.10
56 0.537 0.542 0.474- 5 1.10
57 0.544 0.629 0.494- 5 1.10
58 0.604 0.825 0.473- 6 1.10
59 0.607 0.780 0.576- 6 1.10
60 0.573 0.750 0.488- 6 1.10
61 0.657 0.750 0.309- 23 0.97
62 0.701 0.800 0.518- 24 0.96
63 0.658 0.416 0.355- 14 1.50
64 0.685 0.401 0.507- 14 1.50
65 0.539 0.288 0.414- 15 1.50
66 0.573 0.363 0.301- 15 1.50
67 0.539 0.413 0.583- 16 1.48
68 0.559 0.295 0.588- 16 1.48
69 0.617 0.432 0.677- 29 0.98
70 0.638 0.355 0.676- 29 0.96
71 0.640 0.267 0.298- 30 1.02
72 0.625 0.218 0.384- 30 1.04
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)
0.205246550 0.528982890 0.309562590
0.256941790 0.398321720 0.261693640
0.126740370 0.457505480 0.211316010
0.655334900 0.637503990 0.502574360
0.558865330 0.579313700 0.505875240
0.605038410 0.774570780 0.502828870
0.259118950 0.491549800 0.268282530
0.158382340 0.537180130 0.228978070
0.350738930 0.541264420 0.344536380
0.439642050 0.476037930 0.344098400
0.365218280 0.424021650 0.468990480
0.615700270 0.573540040 0.455717170
0.652571260 0.724094060 0.457756260
0.646007480 0.420759010 0.451529480
0.581439230 0.319053550 0.380479150
0.575312890 0.364330420 0.573169260
0.271514850 0.523603290 0.169477930
0.299115180 0.511889410 0.338557580
0.182524580 0.562556760 0.134311200
0.123183630 0.598138260 0.256972440
0.612310410 0.581934650 0.346208180
0.635925340 0.498811190 0.479356090
0.648318310 0.712953800 0.347357170
0.700123570 0.766092370 0.472800680
0.385517980 0.478429160 0.386157980
0.335537010 0.461125910 0.554108750
0.461594210 0.555721460 0.350157690
0.600932100 0.368685090 0.469955900
0.612924670 0.384601470 0.663536000
0.615152490 0.256832760 0.341882070
0.193574300 0.500546490 0.368090750
0.213159970 0.579868840 0.333377500
0.246396910 0.544810720 0.139118640
0.251670580 0.374951190 0.327250490
0.288677260 0.379279740 0.234918630
0.230191220 0.381767110 0.216620170
0.100363250 0.463972330 0.161009350
0.111006530 0.439824230 0.273344850
0.149070140 0.417563760 0.187724380
0.163914700 0.586361000 0.091528400
0.094654400 0.585533840 0.282630660
0.367153100 0.561396830 0.255004510
0.349414320 0.599865580 0.405569700
0.463586090 0.423471920 0.396611830
0.441624970 0.458346760 0.247585030
0.333870970 0.374764260 0.428043960
0.404731550 0.389520190 0.507747470
0.304102820 0.477466650 0.542325500
0.351323760 0.492397210 0.597896900
0.484978390 0.570557100 0.304403930
0.466826630 0.578337830 0.409529300
0.651269060 0.638753320 0.575654230
0.689469940 0.619280060 0.489728690
0.625267510 0.623570200 0.323607680
0.558491430 0.570207150 0.578154340
0.537312980 0.541713530 0.474098060
0.544048540 0.628897500 0.493671270
0.604349300 0.824932750 0.473165150
0.607111780 0.780289440 0.575759730
0.572907870 0.750482760 0.487811970
0.656575670 0.750272760 0.309178910
0.700542970 0.800332120 0.517782690
0.657502600 0.415773380 0.354660980
0.685428350 0.400529460 0.506657490
0.539248050 0.288162630 0.413942000
0.573007530 0.362720040 0.301111090
0.538543600 0.413418450 0.582955600
0.559268500 0.295051980 0.587797570
0.617111860 0.432134900 0.677466070
0.637649470 0.355444880 0.676162310
0.640237470 0.267399050 0.298348880
0.625068210 0.217927780 0.383534010
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)
0.20524655 0.52898289 0.30956259
0.25694179 0.39832172 0.26169364
0.12674037 0.45750548 0.21131601
0.65533490 0.63750399 0.50257436
0.55886533 0.57931370 0.50587524
0.60503841 0.77457078 0.50282887
0.25911895 0.49154980 0.26828253
0.15838234 0.53718013 0.22897807
0.35073893 0.54126442 0.34453638
0.43964205 0.47603793 0.34409840
0.36521828 0.42402165 0.46899048
0.61570027 0.57354004 0.45571717
0.65257126 0.72409406 0.45775626
0.64600748 0.42075901 0.45152948
0.58143923 0.31905355 0.38047915
0.57531289 0.36433042 0.57316926
0.27151485 0.52360329 0.16947793
0.29911518 0.51188941 0.33855758
0.18252458 0.56255676 0.13431120
0.12318363 0.59813826 0.25697244
0.61231041 0.58193465 0.34620818
0.63592534 0.49881119 0.47935609
0.64831831 0.71295380 0.34735717
0.70012357 0.76609237 0.47280068
0.38551798 0.47842916 0.38615798
0.33553701 0.46112591 0.55410875
0.46159421 0.55572146 0.35015769
0.60093210 0.36868509 0.46995590
0.61292467 0.38460147 0.66353600
0.61515249 0.25683276 0.34188207
0.19357430 0.50054649 0.36809075
0.21315997 0.57986884 0.33337750
0.24639691 0.54481072 0.13911864
0.25167058 0.37495119 0.32725049
0.28867726 0.37927974 0.23491863
0.23019122 0.38176711 0.21662017
0.10036325 0.46397233 0.16100935
0.11100653 0.43982423 0.27334485
0.14907014 0.41756376 0.18772438
0.16391470 0.58636100 0.09152840
0.09465440 0.58553384 0.28263066
0.36715310 0.56139683 0.25500451
0.34941432 0.59986558 0.40556970
0.46358609 0.42347192 0.39661183
0.44162497 0.45834676 0.24758503
0.33387097 0.37476426 0.42804396
0.40473155 0.38952019 0.50774747
0.30410282 0.47746665 0.54232550
0.35132376 0.49239721 0.59789690
0.48497839 0.57055710 0.30440393
0.46682663 0.57833783 0.40952930
0.65126906 0.63875332 0.57565423
0.68946994 0.61928006 0.48972869
0.62526751 0.62357020 0.32360768
0.55849143 0.57020715 0.57815434
0.53731298 0.54171353 0.47409806
0.54404854 0.62889750 0.49367127
0.60434930 0.82493275 0.47316515
0.60711178 0.78028944 0.57575973
0.57290787 0.75048276 0.48781197
0.65657567 0.75027276 0.30917891
0.70054297 0.80033212 0.51778269
0.65750260 0.41577338 0.35466098
0.68542835 0.40052946 0.50665749
0.53924805 0.28816263 0.41394200
0.57300753 0.36272004 0.30111109
0.53854360 0.41341845 0.58295560
0.55926850 0.29505198 0.58779757
0.61711186 0.43213490 0.67746607
0.63764947 0.35544488 0.67616231
0.64023747 0.26739905 0.29834888
0.62506821 0.21792778 0.38353401
position of ions in cartesian coordinates (Angst):
6.15739650 10.57965780 4.64343885
7.70825370 7.96643440 3.92540460
3.80221110 9.15010960 3.16974015
19.66004700 12.75007980 7.53861540
16.76595990 11.58627400 7.58812860
18.15115230 15.49141560 7.54243305
7.77356850 9.83099600 4.02423795
4.75147020 10.74360260 3.43467105
10.52216790 10.82528840 5.16804570
13.18926150 9.52075860 5.16147600
10.95654840 8.48043300 7.03485720
18.47100810 11.47080080 6.83575755
19.57713780 14.48188120 6.86634390
19.38022440 8.41518020 6.77294220
17.44317690 6.38107100 5.70718725
17.25938670 7.28660840 8.59753890
8.14544550 10.47206580 2.54216895
8.97345540 10.23778820 5.07836370
5.47573740 11.25113520 2.01466800
3.69550890 11.96276520 3.85458660
18.36931230 11.63869300 5.19312270
19.07776020 9.97622380 7.19034135
19.44954930 14.25907600 5.21035755
21.00370710 15.32184740 7.09201020
11.56553940 9.56858320 5.79236970
10.06611030 9.22251820 8.31163125
13.84782630 11.11442920 5.25236535
18.02796300 7.37370180 7.04933850
18.38774010 7.69202940 9.95304000
18.45457470 5.13665520 5.12823105
5.80722900 10.01092980 5.52136125
6.39479910 11.59737680 5.00066250
7.39190730 10.89621440 2.08677960
7.55011740 7.49902380 4.90875735
8.66031780 7.58559480 3.52377945
6.90573660 7.63534220 3.24930255
3.01089750 9.27944660 2.41514025
3.33019590 8.79648460 4.10017275
4.47210420 8.35127520 2.81586570
4.91744100 11.72722000 1.37292600
2.83963200 11.71067680 4.23945990
11.01459300 11.22793660 3.82506765
10.48242960 11.99731160 6.08354550
13.90758270 8.46943840 5.94917745
13.24874910 9.16693520 3.71377545
10.01612910 7.49528520 6.42065940
12.14194650 7.79040380 7.61621205
9.12308460 9.54933300 8.13488250
10.53971280 9.84794420 8.96845350
14.54935170 11.41114200 4.56605895
14.00479890 11.56675660 6.14293950
19.53807180 12.77506640 8.63481345
20.68409820 12.38560120 7.34593035
18.75802530 12.47140400 4.85411520
16.75474290 11.40414300 8.67231510
16.11938940 10.83427060 7.11147090
16.32145620 12.57795000 7.40506905
18.13047900 16.49865500 7.09747725
18.21335340 15.60578880 8.63639595
17.18723610 15.00965520 7.31717955
19.69727010 15.00545520 4.63768365
21.01628910 16.00664240 7.76674035
19.72507800 8.31546760 5.31991470
20.56285050 8.01058920 7.59986235
16.17744150 5.76325260 6.20913000
17.19022590 7.25440080 4.51666635
16.15630800 8.26836900 8.74433400
16.77805500 5.90103960 8.81696355
18.51335580 8.64269800 10.16199105
19.12948410 7.10889760 10.14243465
19.20712410 5.34798100 4.47523320
18.75204630 4.35855560 5.75301015
--------------------------------------------------------------------------------------------------------
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 563007. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7975. 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 2386
Maximum index for augmentation-charges 1425 (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) : 0.1449215E+04 (-0.4419497E+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 = 13980.49960525
-Hartree energ DENC = -19497.55015810
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.78746697
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01337597
eigenvalues EBANDS = -1103.38532956
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1449.21491272 eV
energy without entropy = 1449.20153675 energy(sigma->0) = 1449.21045406
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 435
total energy-change (2. order) :-0.1224477E+04 (-0.1147270E+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 = 13980.49960525
-Hartree energ DENC = -19497.55015810
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.78746697
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05833060
eigenvalues EBANDS = -2327.90720588
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 224.73799104 eV
energy without entropy = 224.67966043 energy(sigma->0) = 224.71854750
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.5880043E+03 (-0.5848381E+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 = 13980.49960525
-Hartree energ DENC = -19497.55015810
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.78746697
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03323286
eigenvalues EBANDS = -2915.88643874
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -363.26633957 eV
energy without entropy = -363.29957243 energy(sigma->0) = -363.27741719
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7020878E+02 (-0.6998539E+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 = 13980.49960525
-Hartree energ DENC = -19497.55015810
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.78746697
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04034066
eigenvalues EBANDS = -2986.10232501
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.47511804 eV
energy without entropy = -433.51545871 energy(sigma->0) = -433.48856493
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1558181E+01 (-0.1555603E+01)
number of electron 184.0000014 magnetization
augmentation part 8.3029714 magnetization
Broyden mixing:
rms(total) = 0.42676E+01 rms(broyden)= 0.42651E+01
rms(prec ) = 0.44281E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13980.49960525
-Hartree energ DENC = -19497.55015810
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.78746697
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04040162
eigenvalues EBANDS = -2987.66056653
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.03329861 eV
energy without entropy = -435.07370023 energy(sigma->0) = -435.04676581
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4615965E+02 (-0.1487897E+02)
number of electron 184.0000015 magnetization
augmentation part 6.4010706 magnetization
Broyden mixing:
rms(total) = 0.20868E+01 rms(broyden)= 0.20860E+01
rms(prec ) = 0.21251E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1475
1.1475
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13980.49960525
-Hartree energ DENC = -19926.78113114
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.16539171
PAW double counting = 10116.06958204 -9970.58813166
entropy T*S EENTRO = 0.04871159
eigenvalues EBANDS = -2532.52938513
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.87365173 eV
energy without entropy = -388.92236332 energy(sigma->0) = -388.88988893
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3474004E+01 (-0.1340542E+01)
number of electron 184.0000017 magnetization
augmentation part 6.1093261 magnetization
Broyden mixing:
rms(total) = 0.10437E+01 rms(broyden)= 0.10434E+01
rms(prec ) = 0.10690E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2789
1.2789 1.2789
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13980.49960525
-Hartree energ DENC = -20068.94147590
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.35976146
PAW double counting = 15000.22487281 -14855.46482074
entropy T*S EENTRO = 0.03653440
eigenvalues EBANDS = -2394.35583024
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.39964735 eV
energy without entropy = -385.43618176 energy(sigma->0) = -385.41182549
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1462958E+01 (-0.2210515E+00)
number of electron 184.0000017 magnetization
augmentation part 6.1998410 magnetization
Broyden mixing:
rms(total) = 0.44174E+00 rms(broyden)= 0.44168E+00
rms(prec ) = 0.46110E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4494
2.2238 1.0621 1.0621
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13980.49960525
-Hartree energ DENC = -20141.51919305
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.33114482
PAW double counting = 17183.52841627 -17038.98170565
entropy T*S EENTRO = 0.04173000
eigenvalues EBANDS = -2324.07839251
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.93668926 eV
energy without entropy = -383.97841926 energy(sigma->0) = -383.95059926
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5520114E+00 (-0.1253854E+00)
number of electron 184.0000017 magnetization
augmentation part 6.1800199 magnetization
Broyden mixing:
rms(total) = 0.11535E+00 rms(broyden)= 0.11518E+00
rms(prec ) = 0.13535E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3230
2.3085 1.0504 1.0504 0.8829
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13980.49960525
-Hartree energ DENC = -20222.48183167
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.38912270
PAW double counting = 18824.16936573 -18679.91677224
entropy T*S EENTRO = 0.02539712
eigenvalues EBANDS = -2246.31127035
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38467784 eV
energy without entropy = -383.41007497 energy(sigma->0) = -383.39314355
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.8647772E-01 (-0.1861274E-01)
number of electron 184.0000017 magnetization
augmentation part 6.1657255 magnetization
Broyden mixing:
rms(total) = 0.10510E+00 rms(broyden)= 0.10496E+00
rms(prec ) = 0.12207E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1915
2.3064 1.0885 1.0307 0.7659 0.7659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13980.49960525
-Hartree energ DENC = -20244.21997380
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.08076946
PAW double counting = 18962.52172767 -18818.25915577
entropy T*S EENTRO = 0.05105062
eigenvalues EBANDS = -2225.21392916
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.29820012 eV
energy without entropy = -383.34925075 energy(sigma->0) = -383.31521700
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1769635E-01 (-0.1587959E-01)
number of electron 184.0000017 magnetization
augmentation part 6.1619503 magnetization
Broyden mixing:
rms(total) = 0.95175E-01 rms(broyden)= 0.94856E-01
rms(prec ) = 0.11115E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1506
2.2060 1.4997 1.0362 1.0362 0.5629 0.5629
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13980.49960525
-Hartree energ DENC = -20251.65652812
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.22155483
PAW double counting = 18967.28363107 -18822.99173077
entropy T*S EENTRO = 0.05054107
eigenvalues EBANDS = -2217.92928269
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.28050377 eV
energy without entropy = -383.33104484 energy(sigma->0) = -383.29735079
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.2340525E-01 (-0.1607180E-01)
number of electron 184.0000017 magnetization
augmentation part 6.1651111 magnetization
Broyden mixing:
rms(total) = 0.73194E-01 rms(broyden)= 0.72891E-01
rms(prec ) = 0.88431E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2370
2.3055 2.3055 1.1195 1.1195 0.8886 0.4601 0.4601
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13980.49960525
-Hartree energ DENC = -20264.52107761
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.41249190
PAW double counting = 18938.35471849 -18794.01027115
entropy T*S EENTRO = 0.05356926
eigenvalues EBANDS = -2205.28784027
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.25709852 eV
energy without entropy = -383.31066778 energy(sigma->0) = -383.27495494
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.9246461E-02 (-0.1010518E-01)
number of electron 184.0000017 magnetization
augmentation part 6.1614409 magnetization
Broyden mixing:
rms(total) = 0.91618E-01 rms(broyden)= 0.91276E-01
rms(prec ) = 0.10415E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1938
2.5016 2.5016 1.0962 1.0962 0.8742 0.5731 0.5731 0.3343
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13980.49960525
-Hartree energ DENC = -20285.29708220
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.77752187
PAW double counting = 18931.94608128 -18787.54095965
entropy T*S EENTRO = 0.05115351
eigenvalues EBANDS = -2184.92587771
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.24785206 eV
energy without entropy = -383.29900557 energy(sigma->0) = -383.26490323
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.1612834E-01 (-0.1855449E-02)
number of electron 184.0000017 magnetization
augmentation part 6.1591997 magnetization
Broyden mixing:
rms(total) = 0.65033E-01 rms(broyden)= 0.64995E-01
rms(prec ) = 0.74381E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1455
2.5488 2.5488 1.0853 1.0853 0.9337 0.5443 0.5443 0.5095 0.5095
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13980.49960525
-Hartree energ DENC = -20295.32631356
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.95319777
PAW double counting = 18933.07311409 -18788.65428248
entropy T*S EENTRO = 0.05065739
eigenvalues EBANDS = -2175.06940776
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.23172371 eV
energy without entropy = -383.28238110 energy(sigma->0) = -383.24860951
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.3148737E-02 (-0.2508871E-02)
number of electron 184.0000017 magnetization
augmentation part 6.1571835 magnetization
Broyden mixing:
rms(total) = 0.34261E-01 rms(broyden)= 0.34051E-01
rms(prec ) = 0.41494E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1277
2.5960 2.5960 1.0803 1.0803 0.8367 0.8367 0.7102 0.7102 0.4150 0.4150
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13980.49960525
-Hartree energ DENC = -20301.31404575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.02859151
PAW double counting = 18920.62648406 -18776.20334588
entropy T*S EENTRO = 0.04990657
eigenvalues EBANDS = -2169.15747634
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.22857498 eV
energy without entropy = -383.27848154 energy(sigma->0) = -383.24521050
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5781794E-02 (-0.1160478E-02)
number of electron 184.0000017 magnetization
augmentation part 6.1587659 magnetization
Broyden mixing:
rms(total) = 0.35491E-01 rms(broyden)= 0.35319E-01
rms(prec ) = 0.41340E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1445
3.0169 2.5694 1.0375 1.0375 0.9121 0.9236 0.9236 0.6723 0.6723 0.4118
0.4118
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13980.49960525
-Hartree energ DENC = -20306.91392993
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.07130041
PAW double counting = 18903.01970592 -18758.58660666
entropy T*S EENTRO = 0.05099723
eigenvalues EBANDS = -2163.61713459
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.23435677 eV
energy without entropy = -383.28535400 energy(sigma->0) = -383.25135585
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.3898969E-02 (-0.1161635E-02)
number of electron 184.0000017 magnetization
augmentation part 6.1570901 magnetization
Broyden mixing:
rms(total) = 0.20706E-01 rms(broyden)= 0.20569E-01
rms(prec ) = 0.25907E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1510
3.1819 2.5118 1.0982 1.0982 1.0874 1.0874 1.0302 0.6081 0.6081 0.6621
0.4191 0.4191
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13980.49960525
-Hartree energ DENC = -20314.63299335
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16568704
PAW double counting = 18894.41891445 -18749.97804866
entropy T*S EENTRO = 0.05019104
eigenvalues EBANDS = -2156.00331711
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.23825574 eV
energy without entropy = -383.28844678 energy(sigma->0) = -383.25498609
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7732680E-02 (-0.2366735E-03)
number of electron 184.0000017 magnetization
augmentation part 6.1573273 magnetization
Broyden mixing:
rms(total) = 0.24093E-01 rms(broyden)= 0.23993E-01
rms(prec ) = 0.27812E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2352
4.0526 2.4819 1.9065 1.0763 1.0763 0.9089 0.9089 0.6171 0.6171 0.7797
0.7797 0.4264 0.4264
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13980.49960525
-Hartree energ DENC = -20319.66635264
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20653091
PAW double counting = 18890.03566093 -18745.59312172
entropy T*S EENTRO = 0.05000905
eigenvalues EBANDS = -2151.02002579
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.24598842 eV
energy without entropy = -383.29599747 energy(sigma->0) = -383.26265810
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.9834809E-02 (-0.3025337E-03)
number of electron 184.0000017 magnetization
augmentation part 6.1565451 magnetization
Broyden mixing:
rms(total) = 0.13208E-01 rms(broyden)= 0.13165E-01
rms(prec ) = 0.15113E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2927
4.6896 2.4959 2.2609 1.2545 0.9910 0.9910 0.9534 0.9534 0.6042 0.6042
0.8047 0.6387 0.4282 0.4282
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13980.49960525
-Hartree energ DENC = -20328.67480739
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27051627
PAW double counting = 18875.45085156 -18731.00386621
entropy T*S EENTRO = 0.05036629
eigenvalues EBANDS = -2142.09019460
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.25582323 eV
energy without entropy = -383.30618952 energy(sigma->0) = -383.27261199
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.8187117E-02 (-0.1830467E-03)
number of electron 184.0000017 magnetization
augmentation part 6.1565173 magnetization
Broyden mixing:
rms(total) = 0.62752E-02 rms(broyden)= 0.62547E-02
rms(prec ) = 0.74929E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3329
5.2917 2.4102 2.4102 1.2057 1.2057 1.0926 1.0293 1.0293 0.7755 0.7755
0.6096 0.6096 0.6939 0.4272 0.4272
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13980.49960525
-Hartree energ DENC = -20332.35717408
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28228198
PAW double counting = 18874.30974083 -18729.86277263
entropy T*S EENTRO = 0.05015333
eigenvalues EBANDS = -2138.42755063
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.26401035 eV
energy without entropy = -383.31416368 energy(sigma->0) = -383.28072812
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) :-0.6708762E-02 (-0.6648533E-04)
number of electron 184.0000017 magnetization
augmentation part 6.1560825 magnetization
Broyden mixing:
rms(total) = 0.83274E-02 rms(broyden)= 0.82939E-02
rms(prec ) = 0.92928E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4099
6.0374 2.8785 2.5058 1.4686 1.4686 1.0267 0.9768 0.9768 0.8564 0.8564
0.6041 0.6041 0.7222 0.7222 0.4273 0.4273
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13980.49960525
-Hartree energ DENC = -20333.98712331
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28127883
PAW double counting = 18878.86086531 -18734.41326863
entropy T*S EENTRO = 0.04988208
eigenvalues EBANDS = -2136.80366423
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.27071911 eV
energy without entropy = -383.32060119 energy(sigma->0) = -383.28734647
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) :-0.4740724E-02 (-0.3079755E-04)
number of electron 184.0000017 magnetization
augmentation part 6.1563164 magnetization
Broyden mixing:
rms(total) = 0.48358E-02 rms(broyden)= 0.48087E-02
rms(prec ) = 0.54339E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4141
6.4764 2.8625 2.4242 1.4551 1.4551 1.1906 1.1318 1.1318 0.8357 0.8357
0.6012 0.6012 0.7723 0.7723 0.6395 0.4274 0.4274
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13980.49960525
-Hartree energ DENC = -20335.10497048
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27573963
PAW double counting = 18882.21307781 -18737.76514263
entropy T*S EENTRO = 0.04993127
eigenvalues EBANDS = -2135.68540629
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.27545983 eV
energy without entropy = -383.32539111 energy(sigma->0) = -383.29210359
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.2278147E-02 (-0.8927707E-05)
number of electron 184.0000017 magnetization
augmentation part 6.1563498 magnetization
Broyden mixing:
rms(total) = 0.62178E-02 rms(broyden)= 0.62129E-02
rms(prec ) = 0.69711E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4646
6.8206 3.1944 2.3472 1.7780 1.7780 1.4563 1.0524 1.0524 0.9343 0.9343
0.8233 0.8233 0.6016 0.6016 0.6553 0.6553 0.4273 0.4273
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13980.49960525
-Hartree energ DENC = -20335.46758806
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27335410
PAW double counting = 18882.79581782 -18738.34706563
entropy T*S EENTRO = 0.04996243
eigenvalues EBANDS = -2135.32352949
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.27773798 eV
energy without entropy = -383.32770041 energy(sigma->0) = -383.29439212
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.2895645E-02 (-0.1596594E-04)
number of electron 184.0000017 magnetization
augmentation part 6.1561533 magnetization
Broyden mixing:
rms(total) = 0.19666E-02 rms(broyden)= 0.19142E-02
rms(prec ) = 0.22559E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5049
7.4137 3.6980 2.3075 2.3075 1.5230 1.5230 1.1013 1.1013 0.8440 0.8440
0.6017 0.6017 0.9109 0.8482 0.8482 0.4273 0.4273 0.6325 0.6325
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13980.49960525
-Hartree energ DENC = -20335.84100874
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26824474
PAW double counting = 18884.08087971 -18739.63220148
entropy T*S EENTRO = 0.04994468
eigenvalues EBANDS = -2134.94780339
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.28063362 eV
energy without entropy = -383.33057831 energy(sigma->0) = -383.29728185
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1811780E-02 (-0.9404687E-05)
number of electron 184.0000017 magnetization
augmentation part 6.1560775 magnetization
Broyden mixing:
rms(total) = 0.12150E-02 rms(broyden)= 0.12110E-02
rms(prec ) = 0.13808E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5207
7.6214 4.0472 2.4818 2.4818 1.4077 1.4077 1.1560 1.1560 1.0524 0.9030
0.9030 0.8599 0.8599 0.6019 0.6019 0.7136 0.6525 0.6525 0.4273 0.4273
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13980.49960525
-Hartree energ DENC = -20336.02377752
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26481856
PAW double counting = 18885.75431413 -18741.30542492
entropy T*S EENTRO = 0.04991730
eigenvalues EBANDS = -2134.76360381
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.28244540 eV
energy without entropy = -383.33236271 energy(sigma->0) = -383.29908450
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.6754945E-03 (-0.3604731E-05)
number of electron 184.0000017 magnetization
augmentation part 6.1560648 magnetization
Broyden mixing:
rms(total) = 0.35075E-02 rms(broyden)= 0.35020E-02
rms(prec ) = 0.38720E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5636
8.0246 4.5380 2.5531 2.5531 1.5576 1.5576 1.1420 1.1420 1.1433 1.0571
1.0571 0.8304 0.8304 0.6018 0.6018 0.7691 0.7691 0.4273 0.4273 0.6270
0.6270
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13980.49960525
-Hartree energ DENC = -20336.04186161
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26287628
PAW double counting = 18885.55396551 -18741.10484556
entropy T*S EENTRO = 0.04990381
eigenvalues EBANDS = -2134.74447019
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.28312090 eV
energy without entropy = -383.33302471 energy(sigma->0) = -383.29975550
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.4532300E-03 (-0.2374591E-05)
number of electron 184.0000017 magnetization
augmentation part 6.1561403 magnetization
Broyden mixing:
rms(total) = 0.76829E-03 rms(broyden)= 0.73544E-03
rms(prec ) = 0.83005E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5659
8.1424 4.6836 2.5951 2.5951 1.6371 1.6371 1.3660 1.0859 1.0859 1.0172
1.0172 0.6018 0.6018 0.8753 0.8753 0.8837 0.8837 0.4273 0.4273 0.7537
0.6280 0.6280
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13980.49960525
-Hartree energ DENC = -20336.07399806
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26188606
PAW double counting = 18885.18699450 -18740.73789469
entropy T*S EENTRO = 0.04992369
eigenvalues EBANDS = -2134.71179648
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.28357413 eV
energy without entropy = -383.33349782 energy(sigma->0) = -383.30021536
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 246
total energy-change (2. order) :-0.2131298E-03 (-0.1204405E-05)
number of electron 184.0000017 magnetization
augmentation part 6.1561582 magnetization
Broyden mixing:
rms(total) = 0.12496E-02 rms(broyden)= 0.12477E-02
rms(prec ) = 0.13572E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6133
8.4822 5.2119 2.8190 2.8190 2.1289 1.4795 1.4795 1.0739 1.0739 1.0503
1.0217 1.0217 0.8325 0.8325 0.6018 0.6018 0.8981 0.7878 0.7878 0.4273
0.4273 0.6238 0.6238
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13980.49960525
-Hartree energ DENC = -20336.09562022
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26181728
PAW double counting = 18884.49768513 -18740.04861324
entropy T*S EENTRO = 0.04994323
eigenvalues EBANDS = -2134.69031028
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.28378726 eV
energy without entropy = -383.33373049 energy(sigma->0) = -383.30043500
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.1641285E-03 (-0.6781128E-06)
number of electron 184.0000017 magnetization
augmentation part 6.1561464 magnetization
Broyden mixing:
rms(total) = 0.81476E-03 rms(broyden)= 0.81370E-03
rms(prec ) = 0.88600E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5919
8.4672 5.4158 2.9719 2.6532 2.2256 1.4813 1.4813 1.1313 1.1313 1.0740
1.0740 0.9870 0.8561 0.8561 0.6018 0.6018 0.7983 0.7983 0.4273 0.4273
0.7465 0.7465 0.6263 0.6263
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13980.49960525
-Hartree energ DENC = -20336.11949880
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26186848
PAW double counting = 18883.94483430 -18739.49591131
entropy T*S EENTRO = 0.04995934
eigenvalues EBANDS = -2134.66651424
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.28395139 eV
energy without entropy = -383.33391073 energy(sigma->0) = -383.30060450
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.3285716E-04 (-0.2705610E-06)
number of electron 184.0000017 magnetization
augmentation part 6.1561272 magnetization
Broyden mixing:
rms(total) = 0.49295E-03 rms(broyden)= 0.49228E-03
rms(prec ) = 0.53730E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5805
8.4389 5.5203 2.9535 2.7051 2.2261 1.4816 1.4816 1.1754 1.1754 0.9310
0.9310 1.1000 1.1000 0.8329 0.8329 0.6018 0.6018 0.9202 0.8208 0.8208
0.4273 0.4273 0.7567 0.6256 0.6256
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13980.49960525
-Hartree energ DENC = -20336.13287561
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26216572
PAW double counting = 18884.02145246 -18739.57260557
entropy T*S EENTRO = 0.04994937
eigenvalues EBANDS = -2134.65338147
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.28398424 eV
energy without entropy = -383.33393362 energy(sigma->0) = -383.30063403
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.3350903E-04 (-0.1643381E-06)
number of electron 184.0000017 magnetization
augmentation part 6.1561050 magnetization
Broyden mixing:
rms(total) = 0.20666E-03 rms(broyden)= 0.20375E-03
rms(prec ) = 0.22576E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6234
8.6237 5.7509 3.1879 2.5528 2.1488 1.8030 1.8030 1.4233 1.1953 1.1953
1.0696 1.0696 0.6018 0.6018 0.8355 0.8355 1.0606 0.9723 0.9723 0.4273
0.4273 0.7887 0.7887 0.8227 0.6257 0.6257
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13980.49960525
-Hartree energ DENC = -20336.14427454
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26236046
PAW double counting = 18884.06959222 -18739.62082021
entropy T*S EENTRO = 0.04993521
eigenvalues EBANDS = -2134.64212175
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.28401775 eV
energy without entropy = -383.33395296 energy(sigma->0) = -383.30066282
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.4279915E-04 (-0.1768170E-06)
number of electron 184.0000017 magnetization
augmentation part 6.1560977 magnetization
Broyden mixing:
rms(total) = 0.26916E-03 rms(broyden)= 0.26862E-03
rms(prec ) = 0.29220E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6224
8.6652 5.9762 3.3278 2.4445 2.4445 1.8983 1.8983 1.2415 1.2415 1.3911
0.9946 0.9946 1.0581 1.0581 0.6018 0.6018 0.8355 0.8355 0.9007 0.9007
0.8238 0.8238 0.4273 0.4273 0.7405 0.6255 0.6255
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13980.49960525
-Hartree energ DENC = -20336.15999572
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26245920
PAW double counting = 18884.14588391 -18739.69711800
entropy T*S EENTRO = 0.04992423
eigenvalues EBANDS = -2134.62652503
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.28406055 eV
energy without entropy = -383.33398478 energy(sigma->0) = -383.30070196
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1349754E-04 (-0.6634144E-07)
number of electron 184.0000017 magnetization
augmentation part 6.1561017 magnetization
Broyden mixing:
rms(total) = 0.24070E-03 rms(broyden)= 0.24063E-03
rms(prec ) = 0.25846E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6175
8.6811 6.0638 3.3914 2.5257 2.5257 1.8698 1.8698 1.3218 1.3218 1.4610
1.1133 1.1133 1.0599 1.0599 0.6018 0.6018 0.8390 0.8390 0.9478 0.9478
0.4273 0.4273 0.7865 0.7865 0.7279 0.7279 0.6254 0.6254
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13980.49960525
-Hartree energ DENC = -20336.16406362
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26247975
PAW double counting = 18884.20395473 -18739.75516959
entropy T*S EENTRO = 0.04992583
eigenvalues EBANDS = -2134.62251200
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.28407405 eV
energy without entropy = -383.33399988 energy(sigma->0) = -383.30071599
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.9495991E-05 (-0.3102798E-07)
number of electron 184.0000017 magnetization
augmentation part 6.1561017 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13980.49960525
-Hartree energ DENC = -20336.16374015
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26243014
PAW double counting = 18884.25463521 -18739.80581978
entropy T*S EENTRO = 0.04992970
eigenvalues EBANDS = -2134.62282952
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.28408355 eV
energy without entropy = -383.33401325 energy(sigma->0) = -383.30072678
--------------------------------------------------------------------------------------------------------
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 -57.5630 2 -57.3986 3 -57.9456 4 -57.6550 5 -57.5905
6 -58.0346 7 -93.0463 8 -93.4946 9 -93.0803 10 -92.8013
11 -92.7812 12 -93.1891 13 -93.5865 14 -93.1410 15 -92.8422
16 -92.9667 17 -79.3489 18 -79.7106 19 -80.4086 20 -80.2346
21 -79.5216 22 -79.7912 23 -80.5035 24 -80.2890 25 -71.9874
26 -72.2263 27 -72.2759 28 -71.9937 29 -72.2163 30 -72.3037
31 -41.6894 32 -41.5960 33 -43.4355 34 -41.1955 35 -41.1485
36 -41.2575 37 -41.7451 38 -41.7744 39 -41.7077 40 -44.6839
41 -44.6484 42 -39.7941 43 -39.7913 44 -39.7050 45 -39.8018
46 -39.6846 47 -39.8228 48 -42.9627 49 -42.8840 50 -42.8584
51 -43.0544 52 -41.7771 53 -41.6914 54 -43.5697 55 -41.4088
56 -41.3444 57 -41.4684 58 -41.8214 59 -41.8561 60 -41.8002
61 -44.7946 62 -44.8255 63 -39.9143 64 -39.7697 65 -39.8522
66 -39.7783 67 -39.9220 68 -40.0033 69 -43.3251 70 -43.5955
71 -43.0186 72 -42.8233
E-fermi : -5.2034 XC(G=0): -1.0375 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0649 2.00000
2 -24.9737 2.00000
3 -24.5293 2.00000
4 -24.4239 2.00000
5 -24.1542 2.00000
6 -24.0448 2.00000
7 -23.6449 2.00000
8 -23.5160 2.00000
9 -20.5748 2.00000
10 -20.5251 2.00000
11 -20.3945 2.00000
12 -20.3313 2.00000
13 -19.6766 2.00000
14 -19.5449 2.00000
15 -17.3032 2.00000
16 -17.2029 2.00000
17 -16.8184 2.00000
18 -16.6790 2.00000
19 -16.4172 2.00000
20 -16.2545 2.00000
21 -13.7148 2.00000
22 -13.5724 2.00000
23 -13.3779 2.00000
24 -13.2313 2.00000
25 -12.8113 2.00000
26 -12.8051 2.00000
27 -12.5722 2.00000
28 -12.4874 2.00000
29 -12.3073 2.00000
30 -12.1478 2.00000
31 -11.8275 2.00000
32 -11.7005 2.00000
33 -11.6399 2.00000
34 -11.3549 2.00000
35 -11.3141 2.00000
36 -11.2968 2.00000
37 -10.5454 2.00000
38 -10.5237 2.00000
39 -10.2437 2.00000
40 -10.1623 2.00000
41 -10.0154 2.00000
42 -9.9056 2.00000
43 -9.8587 2.00000
44 -9.7652 2.00000
45 -9.7037 2.00000
46 -9.6346 2.00000
47 -9.5362 2.00000
48 -9.4996 2.00000
49 -9.4621 2.00000
50 -9.3689 2.00000
51 -9.2895 2.00000
52 -9.1624 2.00000
53 -9.1326 2.00000
54 -9.0804 2.00000
55 -9.0594 2.00000
56 -8.9460 2.00000
57 -8.7940 2.00000
58 -8.7116 2.00000
59 -8.6298 2.00000
60 -8.6119 2.00000
61 -8.4822 2.00000
62 -8.4511 2.00000
63 -8.2511 2.00000
64 -8.1871 2.00000
65 -8.1323 2.00000
66 -8.0665 2.00000
67 -7.9635 2.00000
68 -7.9095 2.00000
69 -7.8603 2.00000
70 -7.7789 2.00000
71 -7.6299 2.00000
72 -7.4684 2.00000
73 -7.4505 2.00000
74 -7.3375 2.00000
75 -7.2276 2.00000
76 -7.1106 2.00000
77 -7.0837 2.00000
78 -7.0140 2.00000
79 -6.8764 2.00000
80 -6.8535 2.00000
81 -6.7789 2.00000
82 -6.7225 2.00000
83 -6.7036 2.00000
84 -6.5533 2.00000
85 -6.1133 2.00000
86 -6.0560 2.00000
87 -5.9433 2.00000
88 -5.8976 2.00001
89 -5.4182 2.06240
90 -5.4067 2.05353
91 -5.3593 1.96924
92 -5.3420 1.91481
93 -0.8303 -0.00000
94 -0.7591 -0.00000
95 -0.3818 -0.00000
96 -0.3493 -0.00000
97 -0.2047 -0.00000
98 -0.1095 -0.00000
99 -0.0574 -0.00000
100 -0.0393 -0.00000
101 0.1489 0.00000
102 0.2391 0.00000
103 0.2810 0.00000
104 0.3312 0.00000
105 0.3697 0.00000
106 0.4051 0.00000
107 0.4950 0.00000
108 0.5166 0.00000
109 0.5412 0.00000
110 0.6002 0.00000
111 0.6265 0.00000
112 0.6493 0.00000
113 0.6672 0.00000
114 0.7028 0.00000
115 0.7488 0.00000
116 0.7579 0.00000
117 0.8014 0.00000
118 0.8080 0.00000
119 0.8316 0.00000
120 0.8372 0.00000
121 0.9001 0.00000
122 0.9161 0.00000
123 0.9262 0.00000
124 1.0355 0.00000
125 1.0447 0.00000
126 1.0771 0.00000
127 1.0853 0.00000
128 1.1112 0.00000
129 1.1411 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.178 13.535 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.535 17.997 0.002 0.004 -0.001 -0.006 -0.014 0.005
0.001 0.002 -4.315 0.001 -0.003 8.444 -0.003 0.005
0.003 0.004 0.001 -4.312 0.001 -0.003 8.439 -0.002
-0.001 -0.001 -0.003 0.001 -4.309 0.005 -0.002 8.432
-0.004 -0.006 8.444 -0.003 0.005 -18.658 0.005 -0.010
-0.010 -0.014 -0.003 8.439 -0.002 0.005 -18.649 0.003
0.004 0.005 0.005 -0.002 8.432 -0.010 0.003 -18.636
total augmentation occupancy for first ion, spin component: 1
7.255 -3.074 0.100 0.204 -0.038 0.015 0.032 -0.006
-3.074 1.331 -0.076 -0.161 0.036 -0.008 -0.018 0.004
0.100 -0.076 1.591 -0.000 -0.005 0.137 -0.003 0.006
0.204 -0.161 -0.000 1.587 0.001 -0.003 0.131 -0.002
-0.038 0.036 -0.005 0.001 1.600 0.006 -0.002 0.124
0.015 -0.008 0.137 -0.003 0.006 0.012 -0.000 0.001
0.032 -0.018 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.006 0.004 0.006 -0.002 0.124 0.001 -0.000 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 5029.81787 3714.44225 5236.22688 600.32806 -442.87874 1349.80584
Hartree 7025.61268 5834.91132 7475.63322 509.87039 -373.52571 1320.42885
E(xc) -723.92267 -724.14767 -723.95228 0.29961 -0.28511 -0.04596
Local -14047.10610-11535.83007-14679.64404 -1104.39203 795.48491 -2674.38576
n-local -66.39034 -63.52613 -65.29038 -0.73492 -0.54150 -3.39869
augment 11.02180 10.19643 10.09129 -0.26902 1.46267 0.11112
Kinetic 2747.60708 2742.27438 2721.80164 -6.44690 20.84831 6.29372
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.5969305 -8.9167392 -12.3709142 -1.3448148 0.5648304 -1.1908807
in kB -1.8864624 -1.5873553 -2.2022665 -0.2394035 0.1005509 -0.2120002
external PRESSURE = -1.8920281 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
-----------------------------------------------------------------------------------------------
0.938E+02 -.321E+02 -.106E+03 -.926E+02 0.307E+02 0.103E+03 -.114E+01 0.136E+01 0.333E+01 0.251E-03 -.123E-03 0.105E-03
0.540E+02 0.183E+03 0.259E+02 -.536E+02 -.179E+03 -.255E+02 -.298E+00 -.302E+01 -.340E+00 0.255E-03 0.162E-03 0.151E-03
0.151E+03 0.112E+03 0.244E+02 -.149E+03 -.109E+03 -.241E+02 -.169E+01 -.258E+01 -.278E+00 0.242E-03 0.685E-04 0.599E-04
-.126E+03 -.286E+02 -.104E+03 0.124E+03 0.288E+02 0.101E+03 0.263E+01 -.150E+00 0.259E+01 -.902E-04 0.636E-04 -.216E-03
0.828E+02 -.543E+02 -.912E+02 -.799E+02 0.538E+02 0.900E+02 -.296E+01 0.537E+00 0.111E+01 -.233E-04 0.461E-04 -.938E-04
0.552E+02 -.148E+03 -.634E+02 -.530E+02 0.146E+03 0.621E+02 -.222E+01 0.167E+01 0.121E+01 0.771E-05 -.192E-03 0.324E-04
0.802E+02 0.535E+02 -.156E+01 -.824E+02 -.554E+02 0.129E+00 0.210E+01 0.186E+01 0.125E+01 0.261E-03 -.715E-04 0.172E-03
0.113E+03 0.227E+02 -.217E+02 -.113E+03 -.256E+02 0.233E+02 0.108E+00 0.277E+01 -.157E+01 0.200E-03 -.117E-03 0.124E-03
-.268E+02 -.159E+03 0.253E+02 0.286E+02 0.162E+03 -.265E+02 -.207E+01 -.269E+01 0.122E+01 -.255E-05 -.687E-03 0.472E-03
-.565E+02 0.956E+02 0.757E+02 0.581E+02 -.965E+02 -.764E+02 -.152E+01 0.942E+00 0.834E+00 -.110E-02 -.890E-03 0.130E-03
0.104E+02 0.161E+03 -.752E+02 -.107E+02 -.163E+03 0.765E+02 0.306E+00 0.219E+01 -.138E+01 -.565E-03 0.816E-03 0.507E-03
-.286E+02 -.479E+02 -.482E+02 0.269E+02 0.507E+02 0.487E+02 0.179E+01 -.291E+01 -.400E+00 0.467E-04 0.822E-05 -.208E-03
-.385E+02 -.877E+02 -.567E+02 0.365E+02 0.872E+02 0.593E+02 0.210E+01 0.541E+00 -.258E+01 -.656E-04 -.135E-03 -.605E-05
-.204E+03 0.101E+03 0.507E+02 0.206E+03 -.103E+03 -.520E+02 -.177E+01 0.220E+01 0.148E+01 -.196E-03 -.176E-03 -.725E-03
0.565E+02 0.936E+02 0.834E+02 -.582E+02 -.946E+02 -.857E+02 0.134E+01 0.143E+01 0.234E+01 0.378E-03 -.372E-03 -.212E-03
0.791E+02 0.108E+03 -.108E+03 -.809E+02 -.108E+03 0.109E+03 0.287E+01 0.894E+00 0.987E+00 -.103E-02 -.342E-03 -.182E-02
-.901E+02 -.602E+02 0.261E+03 0.126E+03 0.559E+02 -.272E+03 -.356E+02 0.420E+01 0.106E+02 0.258E-03 -.280E-03 0.263E-03
0.667E+02 -.562E+02 -.102E+03 -.729E+02 0.534E+02 0.120E+03 0.649E+01 0.297E+01 -.174E+02 0.550E-03 -.455E-03 0.575E-03
0.604E+02 -.110E+03 0.244E+03 -.269E+02 0.100E+03 -.243E+03 -.337E+02 0.942E+01 -.967E+00 0.220E-03 -.306E-03 0.206E-03
0.229E+03 -.228E+03 -.541E+02 -.213E+03 0.262E+03 0.462E+02 -.159E+02 -.333E+02 0.787E+01 0.352E-03 -.341E-03 0.154E-03
-.189E+02 0.233E+02 0.288E+03 0.229E+01 -.516E+02 -.306E+03 0.166E+02 0.283E+02 0.181E+02 0.583E-04 -.154E-03 -.916E-04
-.200E+03 0.449E+02 -.820E+02 0.206E+03 -.428E+02 0.966E+02 -.604E+01 -.196E+01 -.146E+02 -.110E-03 0.909E-04 -.882E-03
-.807E+02 -.116E+03 0.250E+03 0.698E+02 0.833E+02 -.255E+03 0.109E+02 0.327E+02 0.558E+01 0.603E-05 -.265E-03 0.146E-03
-.304E+03 -.172E+03 -.253E+02 0.330E+03 0.158E+03 0.884E+00 -.261E+02 0.135E+02 0.242E+02 -.358E-03 -.360E-03 -.100E-03
-.135E+02 0.472E+02 -.775E+01 0.134E+02 -.487E+02 0.838E+01 0.337E-01 0.148E+01 -.599E+00 -.774E-03 -.323E-03 0.749E-03
0.923E+02 0.422E+02 -.201E+03 -.910E+02 -.578E+02 0.205E+03 -.103E+01 0.157E+02 -.361E+01 0.254E-04 -.399E-03 -.163E-03
-.676E+01 -.120E+03 0.649E+02 -.664E+01 0.120E+03 -.702E+02 0.136E+02 -.885E-02 0.481E+01 -.361E-03 -.495E-03 0.149E-03
-.342E+02 0.126E+03 0.117E+01 0.337E+02 -.127E+03 -.178E+01 0.344E+00 0.728E+00 0.111E+00 -.103E-03 -.431E-03 -.176E-02
-.605E+02 0.773E+02 -.201E+03 0.455E+02 -.825E+02 0.204E+03 0.114E+02 0.479E+01 -.462E+01 0.581E-03 0.254E-03 -.100E-02
-.685E+02 0.183E+03 0.100E+03 0.547E+02 -.185E+03 -.106E+03 0.144E+02 0.136E+01 0.658E+01 -.343E-03 0.152E-03 -.128E-03
0.431E+02 0.275E+02 -.720E+02 -.447E+02 -.301E+02 0.762E+02 0.164E+01 0.269E+01 -.422E+01 0.695E-04 0.484E-05 0.167E-04
0.788E+01 -.740E+02 -.423E+02 -.675E+01 0.789E+02 0.440E+02 -.114E+01 -.486E+01 -.176E+01 0.442E-04 -.752E-04 0.298E-04
0.444E+02 -.485E+02 0.771E+02 -.507E+02 0.521E+02 -.811E+02 0.614E+01 -.357E+01 0.396E+01 0.939E-04 -.659E-04 0.450E-04
0.258E+02 0.632E+02 -.494E+02 -.265E+02 -.656E+02 0.543E+02 0.733E+00 0.233E+01 -.480E+01 0.751E-04 0.541E-04 0.160E-04
-.371E+02 0.599E+02 0.335E+02 0.417E+02 -.618E+02 -.354E+02 -.465E+01 0.189E+01 0.196E+01 0.216E-04 0.430E-04 0.529E-04
0.486E+02 0.578E+02 0.412E+02 -.525E+02 -.595E+02 -.445E+02 0.386E+01 0.166E+01 0.330E+01 0.745E-04 0.256E-04 0.308E-04
0.709E+02 0.141E+02 0.470E+02 -.748E+02 -.135E+02 -.507E+02 0.386E+01 -.576E+00 0.369E+01 0.298E-04 0.106E-04 -.976E-05
0.560E+02 0.404E+02 -.474E+02 -.583E+02 -.422E+02 0.519E+02 0.230E+01 0.178E+01 -.449E+01 0.357E-04 0.108E-04 0.439E-04
0.231E+01 0.678E+02 0.276E+02 0.923E+00 -.717E+02 -.293E+02 -.324E+01 0.394E+01 0.174E+01 0.590E-04 0.976E-05 0.390E-05
0.634E+02 -.610E+02 0.920E+02 -.678E+02 0.649E+02 -.973E+02 0.450E+01 -.404E+01 0.549E+01 0.117E-04 -.158E-04 -.319E-04
0.112E+03 0.635E+00 -.444E+02 -.119E+03 -.249E+01 0.476E+02 0.731E+01 0.188E+01 -.328E+01 0.427E-05 -.357E-04 0.522E-04
-.132E+02 -.346E+02 0.482E+02 0.143E+02 0.355E+02 -.511E+02 -.103E+01 -.878E+00 0.288E+01 -.584E-04 -.113E-03 0.757E-04
0.718E+01 -.625E+02 -.271E+02 -.727E+01 0.650E+02 0.291E+02 0.708E-01 -.246E+01 -.191E+01 -.354E-04 -.184E-03 0.534E-04
-.154E+02 0.412E+02 -.835E+01 0.169E+02 -.433E+02 0.993E+01 -.147E+01 0.214E+01 -.159E+01 -.167E-03 -.537E-04 0.410E-06
-.794E+01 0.229E+02 0.556E+02 0.804E+01 -.236E+02 -.586E+02 -.113E+00 0.751E+00 0.300E+01 -.116E-03 -.810E-04 0.263E-04
0.249E+02 0.597E+02 -.124E+01 -.268E+02 -.617E+02 0.315E-02 0.192E+01 0.203E+01 0.126E+01 0.541E-04 0.198E-03 0.107E-03
-.179E+02 0.436E+02 -.310E+02 0.204E+02 -.450E+02 0.322E+02 -.247E+01 0.147E+01 -.121E+01 -.205E-03 0.156E-03 -.422E-04
0.856E+02 -.190E+02 -.251E+02 -.926E+02 0.213E+02 0.238E+02 0.682E+01 -.226E+01 0.122E+01 0.648E-03 -.244E-03 0.845E-04
-.184E+02 -.440E+02 -.776E+02 0.216E+02 0.481E+02 0.820E+02 -.325E+01 -.423E+01 -.461E+01 -.321E-03 -.442E-03 -.477E-03
-.439E+02 -.379E+02 0.670E+02 0.484E+02 0.399E+02 -.716E+02 -.475E+01 -.208E+01 0.476E+01 0.319E-03 0.103E-03 -.378E-03
-.296E+01 -.550E+02 -.597E+02 0.407E+01 0.585E+02 0.664E+02 -.106E+01 -.334E+01 -.644E+01 -.155E-04 0.169E-03 0.490E-03
-.202E+02 -.100E+02 -.856E+02 0.197E+02 0.101E+02 0.908E+02 0.543E+00 -.735E-01 -.524E+01 -.212E-04 0.355E-04 -.493E-04
-.933E+02 0.158E+02 -.725E+01 0.982E+02 -.176E+02 0.637E+01 -.492E+01 0.177E+01 0.876E+00 -.625E-04 0.220E-04 -.438E-04
-.370E+02 -.615E+02 0.751E+02 0.402E+02 0.683E+02 -.781E+02 -.314E+01 -.680E+01 0.299E+01 -.250E-05 -.315E-04 -.248E-04
0.158E+02 -.431E+01 -.808E+02 -.159E+02 0.338E+01 0.861E+02 0.111E+00 0.912E+00 -.531E+01 -.565E-04 0.469E-04 0.806E-05
0.442E+02 0.259E+02 0.611E+01 -.474E+02 -.296E+02 -.843E+01 0.318E+01 0.371E+01 0.234E+01 -.197E-04 -.238E-04 -.676E-05
0.419E+02 -.637E+02 -.919E+01 -.441E+02 0.685E+02 0.832E+01 0.218E+01 -.477E+01 0.870E+00 -.220E-04 0.299E-04 0.464E-05
0.113E+02 -.816E+02 0.141E+02 -.114E+02 0.865E+02 -.162E+02 0.156E+00 -.492E+01 0.215E+01 -.791E-05 -.256E-04 0.590E-05
0.442E+01 -.352E+02 -.734E+02 -.418E+01 0.358E+02 0.787E+02 -.231E+00 -.577E+00 -.532E+01 -.108E-04 -.210E-04 0.559E-04
0.624E+02 -.143E+02 -.554E+00 -.671E+02 0.120E+02 -.534E+00 0.474E+01 0.231E+01 0.109E+01 -.170E-04 -.342E-04 0.755E-05
-.357E+02 -.880E+02 0.867E+02 0.378E+02 0.941E+02 -.917E+02 -.209E+01 -.618E+01 0.501E+01 0.875E-05 -.652E-05 -.511E-04
-.371E+02 -.899E+02 -.725E+02 0.375E+02 0.964E+02 0.787E+02 -.362E+00 -.613E+01 -.594E+01 -.268E-04 -.875E-05 0.363E-04
-.458E+02 0.148E+02 0.511E+02 0.465E+02 -.150E+02 -.540E+02 -.727E+00 0.147E+00 0.298E+01 -.515E-04 -.559E-04 -.149E-04
-.706E+02 0.254E+02 -.190E+02 0.729E+02 -.262E+02 0.207E+02 -.240E+01 0.813E+00 -.169E+01 0.399E-04 -.111E-04 -.213E-03
0.380E+02 0.425E+02 -.510E+00 -.406E+02 -.438E+02 0.149E+01 0.263E+01 0.128E+01 -.970E+00 0.629E-04 -.897E-05 -.863E-04
0.757E+01 0.496E+00 0.515E+02 -.809E+01 0.123E+01 -.538E+02 0.546E+00 -.178E+01 0.244E+01 0.399E-04 -.927E-04 0.379E-04
0.382E+02 -.296E+01 -.278E+02 -.407E+02 0.509E+01 0.281E+02 0.234E+01 -.206E+01 -.322E+00 -.267E-03 0.557E-04 -.206E-03
0.183E+02 0.565E+02 -.255E+02 -.194E+02 -.596E+02 0.260E+02 0.104E+01 0.293E+01 -.500E+00 -.163E-03 -.162E-03 -.238E-03
-.234E+02 -.613E+02 -.548E+02 0.247E+02 0.706E+02 0.570E+02 -.899E+00 -.784E+01 -.176E+01 0.103E-03 0.770E-03 0.996E-04
-.764E+02 0.617E+02 -.456E+02 0.851E+02 -.685E+02 0.480E+02 -.654E+01 0.531E+01 -.174E+01 0.614E-03 -.457E-03 0.617E-04
-.705E+02 0.121E+02 0.639E+02 0.757E+02 -.106E+02 -.686E+02 -.523E+01 -.144E+01 0.467E+01 -.266E-03 -.297E-04 0.212E-03
-.343E+02 0.819E+02 -.315E+02 0.358E+02 -.862E+02 0.349E+02 -.184E+01 0.502E+01 -.393E+01 -.126E-03 0.275E-03 -.214E-03
-----------------------------------------------------------------------------------------------
0.399E+02 -.609E+02 -.375E+02 0.284E-13 -.853E-13 -.206E-12 -.400E+02 0.609E+02 0.376E+02 -.107E-02 -.551E-02 -.384E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.15740 10.57966 4.64344 0.017949 -0.018346 -0.012562
7.70825 7.96643 3.92540 0.024008 0.016254 -0.006011
3.80221 9.15011 3.16974 0.004960 -0.005861 0.005693
19.66005 12.75008 7.53862 -0.023857 0.020927 0.014511
16.76596 11.58627 7.58813 -0.043996 0.033739 -0.028417
18.15115 15.49142 7.54243 -0.012331 -0.003588 -0.021835
7.77357 9.83100 4.02424 -0.096623 -0.027858 -0.177549
4.75147 10.74360 3.43467 -0.001606 -0.067656 0.031724
10.52217 10.82529 5.16805 -0.192888 -0.157968 -0.022567
13.18926 9.52076 5.16148 0.015096 0.004865 0.070523
10.95655 8.48043 7.03486 -0.059181 -0.065946 -0.107444
18.47101 11.47080 6.83576 0.085687 -0.091207 0.038058
19.57714 14.48188 6.86634 0.069862 0.056833 0.023016
19.38022 8.41518 6.77294 0.278971 0.110847 0.097643
17.44318 6.38107 5.70719 -0.337511 0.491323 0.072843
17.25939 7.28661 8.59754 1.069387 0.379249 1.556799
8.14545 10.47207 2.54217 0.099489 -0.071988 0.127988
8.97346 10.23779 5.07836 0.287872 0.128683 0.112202
5.47574 11.25114 2.01467 -0.102075 0.162773 -0.192157
3.69551 11.96277 3.85459 -0.143613 0.006877 0.054818
18.36931 11.63869 5.19312 -0.017577 -0.033298 0.003682
19.07776 9.97622 7.19034 -0.072986 0.082616 -0.025609
19.44955 14.25908 5.21036 0.023850 0.108218 -0.077573
21.00371 15.32185 7.09201 -0.078477 -0.333049 -0.292133
11.56554 9.56858 5.79237 -0.048644 -0.026993 0.032307
10.06611 9.22252 8.31163 0.298873 0.112068 0.189743
13.84783 11.11443 5.25237 0.206961 -0.015455 -0.483797
18.02796 7.37370 7.04934 -0.061158 -0.216928 -0.492926
18.38774 7.69203 9.95304 -3.665221 -0.380704 -2.243744
18.45457 5.13666 5.12823 0.652924 -1.076283 0.413904
5.80723 10.01093 5.52136 0.000829 0.001338 0.030842
6.39480 11.59738 5.00066 -0.006276 0.008431 0.005564
7.39191 10.89621 2.08678 -0.097892 0.024067 -0.038809
7.55012 7.49902 4.90876 -0.008559 0.015352 0.002744
8.66032 7.58559 3.52378 -0.017867 -0.004168 -0.000719
6.90574 7.63534 3.24930 -0.005703 -0.023544 -0.005277
3.01090 9.27945 2.41514 -0.001829 -0.002610 0.003416
3.33020 8.79648 4.10017 0.001569 0.002058 -0.007090
4.47210 8.35128 2.81587 -0.008480 0.010489 0.006865
4.91744 11.72722 1.37293 0.122078 -0.109927 0.143846
2.83963 11.71068 4.23946 0.116497 0.030741 -0.054470
11.01459 11.22794 3.82507 0.017868 0.020455 -0.052128
10.48243 11.99731 6.08355 -0.018446 0.045186 0.045379
13.90758 8.46944 5.94918 0.006450 0.002246 -0.007515
13.24875 9.16694 3.71378 -0.010674 -0.000072 -0.037952
10.01613 7.49529 6.42066 0.032767 0.021109 0.018998
12.14195 7.79040 7.61621 -0.004133 0.025455 0.018076
9.12308 9.54933 8.13488 -0.177562 0.044969 -0.039980
10.53971 9.84794 8.96845 -0.101392 -0.134656 -0.132630
14.54935 11.41114 4.56606 -0.205025 -0.091961 0.205739
14.00480 11.56676 6.14294 0.041735 0.115308 0.243905
19.53807 12.77507 8.63481 0.022097 0.016991 0.016535
20.68410 12.38560 7.34593 0.012378 -0.023412 -0.002880
18.75803 12.47140 4.85412 0.002390 0.035106 -0.003114
16.75474 11.40414 8.67232 0.047779 -0.012506 0.013082
16.11939 10.83427 7.11147 -0.037766 -0.010943 0.011686
16.32146 12.57795 7.40507 0.006235 -0.022581 0.000967
18.13048 16.49866 7.09748 -0.005232 -0.006352 0.007294
18.21335 15.60579 8.63640 0.012731 -0.004114 -0.013030
17.18724 15.00966 7.31718 0.011887 0.007150 0.002131
19.69727 15.00546 4.63768 -0.030445 -0.092510 0.071865
21.01629 16.00664 7.76674 0.010708 0.289762 0.280289
19.72508 8.31547 5.31991 -0.022753 -0.018295 0.025919
20.56285 8.01059 7.59986 -0.091817 0.012942 -0.085710
16.17744 5.76325 6.20913 0.060694 0.017307 0.006937
17.19023 7.25440 4.51667 0.025652 -0.049401 0.121350
16.15631 8.26837 8.74433 -0.112694 0.068787 -0.011850
16.77806 5.90104 8.81696 -0.063062 -0.112449 -0.011003
18.51336 8.64270 10.16199 0.445684 1.508523 0.471349
19.12948 7.10890 10.14243 2.231309 -1.445956 0.627741
19.20712 5.34798 4.47523 -0.063262 0.048896 -0.004682
18.75205 4.35856 5.75301 -0.316616 0.670642 -0.534814
-----------------------------------------------------------------------------------
total drift: -0.045320 -0.025079 0.031407
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.2840835462 eV
energy without entropy= -383.3340132489 energy(sigma->0) = -383.30072678
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.492 0.013 2.177
2 0.672 1.505 0.017 2.194
3 0.672 1.503 0.017 2.192
4 0.672 1.494 0.013 2.179
5 0.672 1.505 0.017 2.195
6 0.671 1.503 0.017 2.192
7 0.667 0.960 0.334 1.961
8 0.672 0.960 0.319 1.951
9 0.677 0.959 0.263 1.900
10 0.679 0.985 0.239 1.902
11 0.679 0.980 0.234 1.893
12 0.666 0.959 0.334 1.959
13 0.672 0.958 0.316 1.946
14 0.673 0.965 0.276 1.914
15 0.679 0.982 0.239 1.900
16 0.679 0.964 0.222 1.865
17 1.243 2.950 0.010 4.204
18 1.236 2.970 0.005 4.210
19 1.242 2.951 0.010 4.203
20 1.245 2.943 0.010 4.198
21 1.244 2.950 0.010 4.203
22 1.234 2.976 0.005 4.215
23 1.242 2.951 0.010 4.203
24 1.245 2.947 0.011 4.203
25 0.974 2.194 0.006 3.174
26 0.964 2.233 0.014 3.211
27 0.964 2.235 0.014 3.212
28 0.974 2.205 0.006 3.185
29 0.962 2.260 0.015 3.238
30 0.964 2.229 0.014 3.207
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.149 0.006 0.000 0.156
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 0.153 0.006 0.000 0.159
41 0.154 0.006 0.000 0.160
42 0.152 0.001 0.000 0.152
43 0.153 0.001 0.000 0.153
44 0.151 0.001 0.000 0.152
45 0.152 0.001 0.000 0.152
46 0.152 0.001 0.000 0.152
47 0.152 0.001 0.000 0.152
48 0.162 0.004 0.000 0.166
49 0.160 0.004 0.000 0.164
50 0.158 0.004 0.000 0.162
51 0.163 0.004 0.000 0.167
52 0.159 0.002 0.000 0.162
53 0.158 0.002 0.000 0.161
54 0.148 0.006 0.000 0.155
55 0.162 0.002 0.000 0.164
56 0.161 0.002 0.000 0.163
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.163
60 0.161 0.002 0.000 0.163
61 0.153 0.006 0.000 0.159
62 0.157 0.006 0.000 0.164
63 0.152 0.001 0.000 0.152
64 0.152 0.001 0.000 0.152
65 0.151 0.001 0.000 0.152
66 0.150 0.001 0.000 0.151
67 0.153 0.001 0.000 0.153
68 0.152 0.001 0.000 0.153
69 0.171 0.005 0.000 0.176
70 0.177 0.005 0.000 0.182
71 0.160 0.004 0.000 0.165
72 0.155 0.004 0.000 0.159
--------------------------------------------------
tot 33.12 55.78 3.02 91.92
total amount of memory used by VASP MPI-rank0 563007. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7975. 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): 696.494
User time (sec): 623.151
System time (sec): 73.343
Elapsed time (sec): 698.241
Maximum memory used (kb): 1304680.
Average memory used (kb): N/A
Minor page faults: 397871
Major page faults: 0
Voluntary context switches: 13050