iterations/neb0_image02_iter50_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 08:35:04
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 35 1.10 36 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 0.637 0.503- 52 1.10 53 1.11 13 1.86 12 1.88
5 0.559 0.579 0.505- 56 1.10 57 1.10 55 1.10 12 1.87
6 0.605 0.774 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 1.65 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 0.344- 42 1.49 43 1.49 18 1.65 25 1.75
10 0.440 0.476 0.344- 45 1.49 44 1.49 27 1.73 25 1.74
11 0.365 0.424 0.469- 47 1.49 46 1.49 26 1.73 25 1.76
12 0.616 0.573 0.456- 22 1.65 21 1.66 5 1.87 4 1.88
13 0.653 0.724 0.458- 23 1.67 24 1.67 4 1.86 6 1.87
14 0.646 0.421 0.452- 64 1.49 63 1.50 22 1.64 28 1.74
15 0.581 0.320 0.381- 65 1.49 66 1.50 30 1.73 28 1.73
16 0.576 0.365 0.576- 67 1.49 68 1.49 29 1.74 28 1.77
17 0.272 0.524 0.170- 33 0.98 7 1.65
18 0.299 0.512 0.339- 9 1.65 7 1.65
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 0.613 0.582 0.346- 54 0.98 12 1.66
22 0.636 0.499 0.479- 14 1.64 12 1.65
23 0.648 0.713 0.347- 61 0.97 13 1.67
24 0.700 0.766 0.473- 62 0.97 13 1.67
25 0.385 0.478 0.386- 10 1.74 9 1.75 11 1.76
26 0.336 0.461 0.554- 48 1.02 49 1.02 11 1.73
27 0.462 0.556 0.350- 51 1.02 50 1.02 10 1.73
28 0.601 0.368 0.468- 15 1.73 14 1.74 16 1.77
29 0.612 0.384 0.663- 70 1.00 69 1.00 16 1.74
30 0.615 0.257 0.342- 71 1.02 72 1.03 15 1.73
31 0.194 0.500 0.368- 1 1.10
32 0.213 0.580 0.334- 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 0.282- 20 0.97
42 0.367 0.561 0.255- 9 1.49
43 0.349 0.600 0.405- 9 1.49
44 0.464 0.424 0.397- 10 1.49
45 0.442 0.459 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 0.478 0.542- 26 1.02
49 0.351 0.492 0.598- 26 1.02
50 0.485 0.571 0.305- 27 1.02
51 0.467 0.578 0.410- 27 1.02
52 0.651 0.639 0.576- 4 1.10
53 0.689 0.619 0.490- 4 1.11
54 0.625 0.624 0.324- 21 0.98
55 0.559 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 0.97
63 0.657 0.416 0.355- 14 1.50
64 0.685 0.400 0.506- 14 1.49
65 0.539 0.288 0.414- 15 1.49
66 0.573 0.363 0.301- 15 1.50
67 0.539 0.414 0.583- 16 1.49
68 0.559 0.295 0.588- 16 1.49
69 0.617 0.432 0.678- 29 1.00
70 0.638 0.355 0.676- 29 1.00
71 0.640 0.267 0.299- 30 1.02
72 0.625 0.218 0.384- 30 1.03
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)
0.205203370 0.528911920 0.309567820
0.256989640 0.398364960 0.261537620
0.126778940 0.457506630 0.211293600
0.655269280 0.637443670 0.502674430
0.558789330 0.579362490 0.505396170
0.605046790 0.774487780 0.502776390
0.259091900 0.491619230 0.268173600
0.158371420 0.537167630 0.228970510
0.350586430 0.541138200 0.344379070
0.439673100 0.476029370 0.344292780
0.365122850 0.423901070 0.468796130
0.615695840 0.573352340 0.455615330
0.652552860 0.723909830 0.457699730
0.646112980 0.420841080 0.451969200
0.581299510 0.319588630 0.381066740
0.575877780 0.364834030 0.575512410
0.271554960 0.523854440 0.169696520
0.299227330 0.511994230 0.338723570
0.182598850 0.562713700 0.134326800
0.123139770 0.598189550 0.256733600
0.612513950 0.581818890 0.346042750
0.635763120 0.498810600 0.479203960
0.648339220 0.713038500 0.347445220
0.700222940 0.765844060 0.472868200
0.385433590 0.478390760 0.386022250
0.335635060 0.461266850 0.554098370
0.461643410 0.555789550 0.350183450
0.600794410 0.368238490 0.468431230
0.611866630 0.384282100 0.662528860
0.615468400 0.256516260 0.342354930
0.193566680 0.500467370 0.368180290
0.213111230 0.579785620 0.333531310
0.246324900 0.544811220 0.139221840
0.251715960 0.375109340 0.327155790
0.288683590 0.379328580 0.234774140
0.230210490 0.381657050 0.216549780
0.100357610 0.463907800 0.161020180
0.111073960 0.439801580 0.273337110
0.149113300 0.417589040 0.187679760
0.164037080 0.586284820 0.091537820
0.094686940 0.585638290 0.282439740
0.367093980 0.561276310 0.254875360
0.349394810 0.599827530 0.405489430
0.463602200 0.423650500 0.396747750
0.441642460 0.458533420 0.247741960
0.333773420 0.374748190 0.428108190
0.404645470 0.389548360 0.507804770
0.304071840 0.477607410 0.542459840
0.351402800 0.492301530 0.597903470
0.484848100 0.570665380 0.304639050
0.466979970 0.578377940 0.409880540
0.651219590 0.638749390 0.575695190
0.689411550 0.619060290 0.489860700
0.625344240 0.623684530 0.323559680
0.558563250 0.570028460 0.577739090
0.537105380 0.541857800 0.473718160
0.544051200 0.628993470 0.493549710
0.604352770 0.824902100 0.473187460
0.607141990 0.780169300 0.575729870
0.572950260 0.750386380 0.487738030
0.656541960 0.750262360 0.309280780
0.700584690 0.800409760 0.518017160
0.657491030 0.415708680 0.354527860
0.685290370 0.400497750 0.506351600
0.539242960 0.287938430 0.413887040
0.572988340 0.362577680 0.301183410
0.538529780 0.413666120 0.582672730
0.559110730 0.295102390 0.587670640
0.617302700 0.432351550 0.677586950
0.637975620 0.355162020 0.676192760
0.640337460 0.267446300 0.298524880
0.625141600 0.218224040 0.383675180
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)
0.20520337 0.52891192 0.30956782
0.25698964 0.39836496 0.26153762
0.12677894 0.45750663 0.21129360
0.65526928 0.63744367 0.50267443
0.55878933 0.57936249 0.50539617
0.60504679 0.77448778 0.50277639
0.25909190 0.49161923 0.26817360
0.15837142 0.53716763 0.22897051
0.35058643 0.54113820 0.34437907
0.43967310 0.47602937 0.34429278
0.36512285 0.42390107 0.46879613
0.61569584 0.57335234 0.45561533
0.65255286 0.72390983 0.45769973
0.64611298 0.42084108 0.45196920
0.58129951 0.31958863 0.38106674
0.57587778 0.36483403 0.57551241
0.27155496 0.52385444 0.16969652
0.29922733 0.51199423 0.33872357
0.18259885 0.56271370 0.13432680
0.12313977 0.59818955 0.25673360
0.61251395 0.58181889 0.34604275
0.63576312 0.49881060 0.47920396
0.64833922 0.71303850 0.34744522
0.70022294 0.76584406 0.47286820
0.38543359 0.47839076 0.38602225
0.33563506 0.46126685 0.55409837
0.46164341 0.55578955 0.35018345
0.60079441 0.36823849 0.46843123
0.61186663 0.38428210 0.66252886
0.61546840 0.25651626 0.34235493
0.19356668 0.50046737 0.36818029
0.21311123 0.57978562 0.33353131
0.24632490 0.54481122 0.13922184
0.25171596 0.37510934 0.32715579
0.28868359 0.37932858 0.23477414
0.23021049 0.38165705 0.21654978
0.10035761 0.46390780 0.16102018
0.11107396 0.43980158 0.27333711
0.14911330 0.41758904 0.18767976
0.16403708 0.58628482 0.09153782
0.09468694 0.58563829 0.28243974
0.36709398 0.56127631 0.25487536
0.34939481 0.59982753 0.40548943
0.46360220 0.42365050 0.39674775
0.44164246 0.45853342 0.24774196
0.33377342 0.37474819 0.42810819
0.40464547 0.38954836 0.50780477
0.30407184 0.47760741 0.54245984
0.35140280 0.49230153 0.59790347
0.48484810 0.57066538 0.30463905
0.46697997 0.57837794 0.40988054
0.65121959 0.63874939 0.57569519
0.68941155 0.61906029 0.48986070
0.62534424 0.62368453 0.32355968
0.55856325 0.57002846 0.57773909
0.53710538 0.54185780 0.47371816
0.54405120 0.62899347 0.49354971
0.60435277 0.82490210 0.47318746
0.60714199 0.78016930 0.57572987
0.57295026 0.75038638 0.48773803
0.65654196 0.75026236 0.30928078
0.70058469 0.80040976 0.51801716
0.65749103 0.41570868 0.35452786
0.68529037 0.40049775 0.50635160
0.53924296 0.28793843 0.41388704
0.57298834 0.36257768 0.30118341
0.53852978 0.41366612 0.58267273
0.55911073 0.29510239 0.58767064
0.61730270 0.43235155 0.67758695
0.63797562 0.35516202 0.67619276
0.64033746 0.26744630 0.29852488
0.62514160 0.21822404 0.38367518
position of ions in cartesian coordinates (Angst):
6.15610110 10.57823840 4.64351730
7.70968920 7.96729920 3.92306430
3.80336820 9.15013260 3.16940400
19.65807840 12.74887340 7.54011645
16.76367990 11.58724980 7.58094255
18.15140370 15.48975560 7.54164585
7.77275700 9.83238460 4.02260400
4.75114260 10.74335260 3.43455765
10.51759290 10.82276400 5.16568605
13.19019300 9.52058740 5.16439170
10.95368550 8.47802140 7.03194195
18.47087520 11.46704680 6.83422995
19.57658580 14.47819660 6.86549595
19.38338940 8.41682160 6.77953800
17.43898530 6.39177260 5.71600110
17.27633340 7.29668060 8.63268615
8.14664880 10.47708880 2.54544780
8.97681990 10.23988460 5.08085355
5.47796550 11.25427400 2.01490200
3.69419310 11.96379100 3.85100400
18.37541850 11.63637780 5.19064125
19.07289360 9.97621200 7.18805940
19.45017660 14.26077000 5.21167830
21.00668820 15.31688120 7.09302300
11.56300770 9.56781520 5.79033375
10.06905180 9.22533700 8.31147555
13.84930230 11.11579100 5.25275175
18.02383230 7.36476980 7.02646845
18.35599890 7.68564200 9.93793290
18.46405200 5.13032520 5.13532395
5.80700040 10.00934740 5.52270435
6.39333690 11.59571240 5.00296965
7.38974700 10.89622440 2.08832760
7.55147880 7.50218680 4.90733685
8.66050770 7.58657160 3.52161210
6.90631470 7.63314100 3.24824670
3.01072830 9.27815600 2.41530270
3.33221880 8.79603160 4.10005665
4.47339900 8.35178080 2.81519640
4.92111240 11.72569640 1.37306730
2.84060820 11.71276580 4.23659610
11.01281940 11.22552620 3.82313040
10.48184430 11.99655060 6.08234145
13.90806600 8.47301000 5.95121625
13.24927380 9.17066840 3.71612940
10.01320260 7.49496380 6.42162285
12.13936410 7.79096720 7.61707155
9.12215520 9.55214820 8.13689760
10.54208400 9.84603060 8.96855205
14.54544300 11.41330760 4.56958575
14.00939910 11.56755880 6.14820810
19.53658770 12.77498780 8.63542785
20.68234650 12.38120580 7.34791050
18.76032720 12.47369060 4.85339520
16.75689750 11.40056920 8.66608635
16.11316140 10.83715600 7.10577240
16.32153600 12.57986940 7.40324565
18.13058310 16.49804200 7.09781190
18.21425970 15.60338600 8.63594805
17.18850780 15.00772760 7.31607045
19.69625880 15.00524720 4.63921170
21.01754070 16.00819520 7.77025740
19.72473090 8.31417360 5.31791790
20.55871110 8.00995500 7.59527400
16.17728880 5.75876860 6.20830560
17.18965020 7.25155360 4.51775115
16.15589340 8.27332240 8.74009095
16.77332190 5.90204780 8.81505960
18.51908100 8.64703100 10.16380425
19.13926860 7.10324040 10.14289140
19.21012380 5.34892600 4.47787320
18.75424800 4.36448080 5.75512770
--------------------------------------------------------------------------------------------------------
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 563005. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7973. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 97 NGY = 65 NGZ = 49
(NGX =300 NGY =196 NGZ =160)
gives a total of 308945 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 184.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2383
Maximum index for augmentation-charges 1427 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.085
Maximum number of real-space cells 2x 3x 4
Maximum number of reciprocal cells 4x 3x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 330
total energy-change (2. order) : 0.1448428E+04 (-0.4419441E+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 = 13985.03549587
-Hartree energ DENC = -19502.92359026
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.78045791
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.00939481
eigenvalues EBANDS = -1103.32391351
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1448.42779700 eV
energy without entropy = 1448.41840219 energy(sigma->0) = 1448.42466540
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 435
total energy-change (2. order) :-0.1224047E+04 (-0.1147146E+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 = 13985.03549587
-Hartree energ DENC = -19502.92359026
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.78045791
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05491824
eigenvalues EBANDS = -2327.41602046
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 224.38121348 eV
energy without entropy = 224.32629524 energy(sigma->0) = 224.36290740
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5873600E+03 (-0.5842052E+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 = 13985.03549587
-Hartree energ DENC = -19502.92359026
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.78045791
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03247968
eigenvalues EBANDS = -2914.75361950
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -362.97882411 eV
energy without entropy = -363.01130380 energy(sigma->0) = -362.98965068
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7051521E+02 (-0.7028554E+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 = 13985.03549587
-Hartree energ DENC = -19502.92359026
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.78045791
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04024881
eigenvalues EBANDS = -2985.27659994
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.49403543 eV
energy without entropy = -433.53428424 energy(sigma->0) = -433.50745170
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1581865E+01 (-0.1579219E+01)
number of electron 184.0000009 magnetization
augmentation part 8.2915883 magnetization
Broyden mixing:
rms(total) = 0.42629E+01 rms(broyden)= 0.42604E+01
rms(prec ) = 0.44231E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13985.03549587
-Hartree energ DENC = -19502.92359026
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.78045791
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04043978
eigenvalues EBANDS = -2986.85865591
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.07590042 eV
energy without entropy = -435.11634021 energy(sigma->0) = -435.08938035
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4602001E+02 (-0.1482003E+02)
number of electron 184.0000013 magnetization
augmentation part 6.3951345 magnetization
Broyden mixing:
rms(total) = 0.20800E+01 rms(broyden)= 0.20792E+01
rms(prec ) = 0.21185E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1503
1.1503
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13985.03549587
-Hartree energ DENC = -19931.69545079
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.11160840
PAW double counting = 10121.49601004 -9976.00799472
entropy T*S EENTRO = 0.05229366
eigenvalues EBANDS = -2532.28956117
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.05589312 eV
energy without entropy = -389.10818678 energy(sigma->0) = -389.07332434
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3462376E+01 (-0.1367199E+01)
number of electron 184.0000015 magnetization
augmentation part 6.1036869 magnetization
Broyden mixing:
rms(total) = 0.10411E+01 rms(broyden)= 0.10408E+01
rms(prec ) = 0.10663E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2868
1.2868 1.2868
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13985.03549587
-Hartree energ DENC = -20074.46510841
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.32236604
PAW double counting = 15008.16987012 -14863.40428183
entropy T*S EENTRO = 0.03026287
eigenvalues EBANDS = -2393.52382727
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.59351702 eV
energy without entropy = -385.62377988 energy(sigma->0) = -385.60360464
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1479433E+01 (-0.2118099E+00)
number of electron 184.0000015 magnetization
augmentation part 6.1987928 magnetization
Broyden mixing:
rms(total) = 0.43398E+00 rms(broyden)= 0.43391E+00
rms(prec ) = 0.45336E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4719
2.2698 1.0730 1.0730
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13985.03549587
-Hartree energ DENC = -20147.60981594
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.31505591
PAW double counting = 17226.74141231 -17082.18764187
entropy T*S EENTRO = 0.04576764
eigenvalues EBANDS = -2322.69606365
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.11408414 eV
energy without entropy = -384.15985179 energy(sigma->0) = -384.12934002
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.5343788E+00 (-0.1625969E+00)
number of electron 184.0000015 magnetization
augmentation part 6.1715917 magnetization
Broyden mixing:
rms(total) = 0.14177E+00 rms(broyden)= 0.14160E+00
rms(prec ) = 0.16068E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3066
2.2796 1.1070 0.9200 0.9200
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13985.03549587
-Hartree energ DENC = -20230.03078769
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.50559927
PAW double counting = 18914.94583725 -18770.69961621
entropy T*S EENTRO = 0.02859505
eigenvalues EBANDS = -2243.60653448
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.57970534 eV
energy without entropy = -383.60830039 energy(sigma->0) = -383.58923703
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.6600297E-01 (-0.4019431E-01)
number of electron 184.0000014 magnetization
augmentation part 6.1646654 magnetization
Broyden mixing:
rms(total) = 0.10899E+00 rms(broyden)= 0.10877E+00
rms(prec ) = 0.12596E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1880
2.3132 1.0625 1.0625 0.7509 0.7509
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13985.03549587
-Hartree energ DENC = -20246.09002658
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.91213960
PAW double counting = 18969.21451914 -18824.93743222
entropy T*S EENTRO = 0.03734514
eigenvalues EBANDS = -2227.92744892
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51370238 eV
energy without entropy = -383.55104751 energy(sigma->0) = -383.52615076
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.3245629E-01 (-0.2400372E-01)
number of electron 184.0000015 magnetization
augmentation part 6.1590472 magnetization
Broyden mixing:
rms(total) = 0.10590E+00 rms(broyden)= 0.10568E+00
rms(prec ) = 0.12351E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1687
2.2619 1.0840 1.0840 1.2905 0.9225 0.3692
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13985.03549587
-Hartree energ DENC = -20255.34364657
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.14322528
PAW double counting = 19005.46285715 -18861.16626639
entropy T*S EENTRO = 0.05002861
eigenvalues EBANDS = -2218.90464562
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48124609 eV
energy without entropy = -383.53127470 energy(sigma->0) = -383.49792229
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.1107057E-01 (-0.3358067E-01)
number of electron 184.0000016 magnetization
augmentation part 6.1625040 magnetization
Broyden mixing:
rms(total) = 0.10090E+00 rms(broyden)= 0.10059E+00
rms(prec ) = 0.11455E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1054
2.1612 1.7127 1.0554 1.0554 0.7144 0.7144 0.3242
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13985.03549587
-Hartree energ DENC = -20269.36272966
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.35803156
PAW double counting = 18990.63443130 -18846.28366932
entropy T*S EENTRO = 0.04864801
eigenvalues EBANDS = -2205.14208888
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47017551 eV
energy without entropy = -383.51882353 energy(sigma->0) = -383.48639152
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) : 0.2328826E-01 (-0.1612272E-01)
number of electron 184.0000015 magnetization
augmentation part 6.1585536 magnetization
Broyden mixing:
rms(total) = 0.79096E-01 rms(broyden)= 0.78807E-01
rms(prec ) = 0.92895E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0706
2.0459 2.0459 1.0611 1.0611 0.8079 0.8079 0.3676 0.3676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13985.03549587
-Hartree energ DENC = -20278.14265554
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.52029783
PAW double counting = 18982.08168557 -18837.70960590
entropy T*S EENTRO = 0.05557827
eigenvalues EBANDS = -2196.52938895
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44688726 eV
energy without entropy = -383.50246553 energy(sigma->0) = -383.46541335
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1588594E-01 (-0.3780371E-02)
number of electron 184.0000015 magnetization
augmentation part 6.1564151 magnetization
Broyden mixing:
rms(total) = 0.38120E-01 rms(broyden)= 0.38041E-01
rms(prec ) = 0.50230E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1807
2.5337 2.5337 1.0909 1.0909 0.8887 0.8887 0.8412 0.3794 0.3794
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13985.03549587
-Hartree energ DENC = -20287.81970641
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.68086766
PAW double counting = 18972.34089471 -18827.94602934
entropy T*S EENTRO = 0.05088720
eigenvalues EBANDS = -2187.01511660
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43100132 eV
energy without entropy = -383.48188851 energy(sigma->0) = -383.44796372
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.1626438E-02 (-0.4798048E-02)
number of electron 184.0000015 magnetization
augmentation part 6.1535877 magnetization
Broyden mixing:
rms(total) = 0.56792E-01 rms(broyden)= 0.56596E-01
rms(prec ) = 0.65575E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0903
2.5527 2.5527 1.1091 1.1091 0.9128 0.8231 0.8231 0.3605 0.3605 0.2995
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13985.03549587
-Hartree energ DENC = -20307.41093766
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.97497459
PAW double counting = 18948.05210922 -18803.61552041
entropy T*S EENTRO = 0.04871467
eigenvalues EBANDS = -2167.75591675
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42937488 eV
energy without entropy = -383.47808955 energy(sigma->0) = -383.44561310
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1872415E-02 (-0.8527413E-03)
number of electron 184.0000015 magnetization
augmentation part 6.1540700 magnetization
Broyden mixing:
rms(total) = 0.32556E-01 rms(broyden)= 0.32487E-01
rms(prec ) = 0.39276E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1006
2.7477 2.7477 1.1015 1.1015 0.9993 0.8668 0.8668 0.5512 0.4162 0.4162
0.2920
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13985.03549587
-Hartree energ DENC = -20308.82863693
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.99078662
PAW double counting = 18946.74413599 -18802.30589454
entropy T*S EENTRO = 0.04925489
eigenvalues EBANDS = -2166.35434995
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42750246 eV
energy without entropy = -383.47675735 energy(sigma->0) = -383.44392076
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.3868524E-02 (-0.5179678E-03)
number of electron 184.0000015 magnetization
augmentation part 6.1528327 magnetization
Broyden mixing:
rms(total) = 0.21454E-01 rms(broyden)= 0.21427E-01
rms(prec ) = 0.26745E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1485
3.4162 2.5252 1.1744 1.1744 1.0494 0.9510 0.9510 0.7401 0.7401 0.3844
0.3844 0.2916
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13985.03549587
-Hartree energ DENC = -20317.04098336
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.08636631
PAW double counting = 18933.08070650 -18788.63185854
entropy T*S EENTRO = 0.04973946
eigenvalues EBANDS = -2158.25254282
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43137099 eV
energy without entropy = -383.48111044 energy(sigma->0) = -383.44795081
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.8058287E-02 (-0.3004708E-03)
number of electron 184.0000015 magnetization
augmentation part 6.1520918 magnetization
Broyden mixing:
rms(total) = 0.12591E-01 rms(broyden)= 0.12571E-01
rms(prec ) = 0.16678E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1768
3.7320 2.4574 1.2802 1.2424 1.2424 0.9712 0.9712 0.7821 0.7821 0.7677
0.3893 0.3893 0.2906
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13985.03549587
-Hartree energ DENC = -20324.87585060
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15657755
PAW double counting = 18918.33878525 -18773.88420036
entropy T*S EENTRO = 0.04968992
eigenvalues EBANDS = -2150.50163251
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43942927 eV
energy without entropy = -383.48911920 energy(sigma->0) = -383.45599258
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1109595E-01 (-0.2489759E-03)
number of electron 184.0000015 magnetization
augmentation part 6.1515828 magnetization
Broyden mixing:
rms(total) = 0.10371E-01 rms(broyden)= 0.10317E-01
rms(prec ) = 0.13008E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3168
4.7759 2.4596 2.4596 1.0499 1.0499 1.1744 1.0535 1.0535 0.7955 0.7955
0.6969 0.3895 0.3895 0.2915
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13985.03549587
-Hartree energ DENC = -20331.15714095
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19707323
PAW double counting = 18914.08697386 -18769.63294344
entropy T*S EENTRO = 0.05015596
eigenvalues EBANDS = -2144.27184536
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45052522 eV
energy without entropy = -383.50068119 energy(sigma->0) = -383.46724388
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1178886E-01 (-0.1689639E-03)
number of electron 184.0000015 magnetization
augmentation part 6.1517030 magnetization
Broyden mixing:
rms(total) = 0.42578E-02 rms(broyden)= 0.42500E-02
rms(prec ) = 0.55149E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3857
5.8263 2.6862 2.4232 1.2072 1.2072 1.2001 1.0236 1.0236 0.8007 0.8007
0.7584 0.7584 0.3894 0.3894 0.2914
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13985.03549587
-Hartree energ DENC = -20337.52178188
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21573193
PAW double counting = 18907.90331288 -18763.44717919
entropy T*S EENTRO = 0.04986312
eigenvalues EBANDS = -2137.93946240
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46231408 eV
energy without entropy = -383.51217720 energy(sigma->0) = -383.47893512
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.5214017E-02 (-0.6027611E-04)
number of electron 184.0000015 magnetization
augmentation part 6.1518772 magnetization
Broyden mixing:
rms(total) = 0.62856E-02 rms(broyden)= 0.62823E-02
rms(prec ) = 0.72353E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3522
5.9239 2.6940 2.4729 1.2111 1.2111 1.1949 1.0798 1.0798 0.8042 0.8042
0.7515 0.7515 0.5854 0.3894 0.3894 0.2914
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13985.03549587
-Hartree energ DENC = -20339.42005528
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22048300
PAW double counting = 18908.22185999 -18763.76445715
entropy T*S EENTRO = 0.05009026
eigenvalues EBANDS = -2136.05265039
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46752810 eV
energy without entropy = -383.51761837 energy(sigma->0) = -383.48422486
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.2940346E-02 (-0.1152860E-04)
number of electron 184.0000015 magnetization
augmentation part 6.1515673 magnetization
Broyden mixing:
rms(total) = 0.45878E-02 rms(broyden)= 0.45849E-02
rms(prec ) = 0.52766E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4424
6.5824 3.0575 2.4052 1.4420 1.4420 1.3473 1.0421 1.0421 0.9916 0.9916
0.7982 0.7982 0.7548 0.7548 0.3895 0.3895 0.2914
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13985.03549587
-Hartree energ DENC = -20339.77415342
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21859064
PAW double counting = 18911.96684379 -18767.50981018
entropy T*S EENTRO = 0.04997822
eigenvalues EBANDS = -2135.69911897
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47046845 eV
energy without entropy = -383.52044667 energy(sigma->0) = -383.48712785
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.4932807E-02 (-0.2851754E-04)
number of electron 184.0000015 magnetization
augmentation part 6.1515947 magnetization
Broyden mixing:
rms(total) = 0.19202E-02 rms(broyden)= 0.19131E-02
rms(prec ) = 0.23513E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5011
7.1431 3.4717 2.4045 2.4045 1.2077 1.2077 1.0367 1.0367 0.9797 0.9797
0.7949 0.7949 0.8775 0.8775 0.7337 0.3895 0.3895 0.2914
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13985.03549587
-Hartree energ DENC = -20340.45270079
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20939762
PAW double counting = 18916.81061310 -18772.35288438
entropy T*S EENTRO = 0.04984458
eigenvalues EBANDS = -2135.01687284
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47540125 eV
energy without entropy = -383.52524583 energy(sigma->0) = -383.49201611
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.2710947E-02 (-0.1600859E-04)
number of electron 184.0000015 magnetization
augmentation part 6.1514923 magnetization
Broyden mixing:
rms(total) = 0.20005E-02 rms(broyden)= 0.19909E-02
rms(prec ) = 0.22128E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5233
7.5147 3.6763 2.4321 2.4321 1.2699 1.2699 1.1453 1.1453 1.0369 1.0369
0.7964 0.7964 0.9971 0.8227 0.8227 0.6768 0.3895 0.3895 0.2914
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13985.03549587
-Hartree energ DENC = -20340.78068681
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20583413
PAW double counting = 18919.57765682 -18775.11947725
entropy T*S EENTRO = 0.04974004
eigenvalues EBANDS = -2134.68838060
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47811220 eV
energy without entropy = -383.52785224 energy(sigma->0) = -383.49469222
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.7782871E-03 (-0.3458369E-05)
number of electron 184.0000015 magnetization
augmentation part 6.1513444 magnetization
Broyden mixing:
rms(total) = 0.25231E-02 rms(broyden)= 0.25192E-02
rms(prec ) = 0.28395E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5096
7.6457 3.7253 2.3509 2.3509 1.6167 1.1629 1.1629 1.2345 1.1178 0.9668
0.9668 0.7906 0.7906 0.8700 0.8700 0.7498 0.7498 0.3895 0.3895 0.2914
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13985.03549587
-Hartree energ DENC = -20340.87043712
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20469181
PAW double counting = 18918.49283315 -18774.03468221
entropy T*S EENTRO = 0.04967843
eigenvalues EBANDS = -2134.59817601
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47889049 eV
energy without entropy = -383.52856892 energy(sigma->0) = -383.49544997
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.4829065E-03 (-0.1956440E-05)
number of electron 184.0000015 magnetization
augmentation part 6.1513819 magnetization
Broyden mixing:
rms(total) = 0.16198E-02 rms(broyden)= 0.16182E-02
rms(prec ) = 0.18413E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5561
7.9598 4.3276 2.5228 2.5228 1.3897 1.3897 1.2192 1.2192 1.1896 0.9954
0.9954 0.7961 0.7961 0.9510 0.9510 0.8330 0.8330 0.7166 0.3895 0.3895
0.2914
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13985.03549587
-Hartree energ DENC = -20340.90147136
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20373301
PAW double counting = 18917.47261161 -18773.01450152
entropy T*S EENTRO = 0.04969915
eigenvalues EBANDS = -2134.56664574
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47937340 eV
energy without entropy = -383.52907254 energy(sigma->0) = -383.49593978
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 255
total energy-change (2. order) :-0.5622894E-03 (-0.2707403E-05)
number of electron 184.0000015 magnetization
augmentation part 6.1514343 magnetization
Broyden mixing:
rms(total) = 0.49124E-03 rms(broyden)= 0.48292E-03
rms(prec ) = 0.57076E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5966
8.2035 4.8295 2.5419 2.5419 1.7274 1.7274 1.2428 1.2428 1.0557 1.0557
0.9456 0.9456 0.7975 0.7975 1.0357 0.8795 0.8795 0.8859 0.7198 0.3895
0.3895 0.2914
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13985.03549587
-Hartree energ DENC = -20340.94619651
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20247117
PAW double counting = 18917.40422182 -18772.94608364
entropy T*S EENTRO = 0.04976931
eigenvalues EBANDS = -2134.52131930
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47993568 eV
energy without entropy = -383.52970500 energy(sigma->0) = -383.49652546
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.2443309E-03 (-0.6864948E-06)
number of electron 184.0000015 magnetization
augmentation part 6.1514290 magnetization
Broyden mixing:
rms(total) = 0.30081E-03 rms(broyden)= 0.29855E-03
rms(prec ) = 0.35773E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6205
8.3050 5.2701 2.6296 2.6296 1.9041 1.9041 1.2629 1.1308 1.1308 1.1244
1.1244 0.9767 0.9767 0.7976 0.7976 0.9135 0.9135 0.8452 0.8452 0.7204
0.3895 0.3895 0.2914
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13985.03549587
-Hartree energ DENC = -20340.97172889
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20239419
PAW double counting = 18917.33925121 -18772.88123401
entropy T*S EENTRO = 0.04979574
eigenvalues EBANDS = -2134.49585972
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48018002 eV
energy without entropy = -383.52997576 energy(sigma->0) = -383.49677860
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1355121E-03 (-0.4581248E-06)
number of electron 184.0000015 magnetization
augmentation part 6.1514353 magnetization
Broyden mixing:
rms(total) = 0.38344E-03 rms(broyden)= 0.38288E-03
rms(prec ) = 0.43532E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6374
8.4431 5.4893 2.8255 2.6094 1.9360 1.9360 1.4041 1.4041 1.2361 1.0988
1.0988 0.9572 0.9572 0.7971 0.7971 0.9919 0.9009 0.9009 0.8623 0.8623
0.7184 0.3895 0.3895 0.2914
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13985.03549587
-Hartree energ DENC = -20340.98927576
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20237394
PAW double counting = 18916.88592557 -18772.42795727
entropy T*S EENTRO = 0.04979651
eigenvalues EBANDS = -2134.47837999
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48031553 eV
energy without entropy = -383.53011204 energy(sigma->0) = -383.49691436
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.6649401E-04 (-0.2466949E-06)
number of electron 184.0000015 magnetization
augmentation part 6.1514208 magnetization
Broyden mixing:
rms(total) = 0.18766E-03 rms(broyden)= 0.18658E-03
rms(prec ) = 0.21125E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6708
8.5234 5.8536 2.8147 2.8147 2.4837 2.4837 1.3130 1.3130 1.1110 1.1110
0.9818 0.9818 0.7969 0.7969 1.0537 1.0537 0.9362 0.9362 0.8789 0.8789
0.8649 0.7190 0.3895 0.3895 0.2914
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13985.03549587
-Hartree energ DENC = -20341.00296013
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20243677
PAW double counting = 18916.89027484 -18772.43233456
entropy T*S EENTRO = 0.04978621
eigenvalues EBANDS = -2134.46478662
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48038202 eV
energy without entropy = -383.53016823 energy(sigma->0) = -383.49697743
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.4871906E-04 (-0.1842420E-06)
number of electron 184.0000015 magnetization
augmentation part 6.1514153 magnetization
Broyden mixing:
rms(total) = 0.19598E-03 rms(broyden)= 0.19573E-03
rms(prec ) = 0.20953E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6644
8.6807 6.0670 3.5248 2.3190 2.3190 2.2029 1.4929 1.4929 1.1693 1.1693
0.9757 0.9757 1.0435 1.0435 0.9802 0.9802 0.7965 0.7965 0.8941 0.8941
0.8344 0.8344 0.7172 0.3895 0.3895 0.2914
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13985.03549587
-Hartree energ DENC = -20341.01491290
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20249504
PAW double counting = 18917.00989828 -18772.55199774
entropy T*S EENTRO = 0.04978266
eigenvalues EBANDS = -2134.45289755
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48043074 eV
energy without entropy = -383.53021340 energy(sigma->0) = -383.49702496
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.9749161E-05 (-0.7560134E-07)
number of electron 184.0000015 magnetization
augmentation part 6.1514153 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13985.03549587
-Hartree energ DENC = -20341.01767745
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20248344
PAW double counting = 18916.95319926 -18772.49528139
entropy T*S EENTRO = 0.04978479
eigenvalues EBANDS = -2134.45015060
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48044049 eV
energy without entropy = -383.53022528 energy(sigma->0) = -383.49703542
--------------------------------------------------------------------------------------------------------
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 -57.5917 2 -57.4231 3 -57.9673 4 -57.6569 5 -57.5835
6 -58.0264 7 -93.0824 8 -93.5200 9 -93.0579 10 -92.7972
11 -92.7868 12 -93.1885 13 -93.5797 14 -93.1465 15 -92.7690
16 -92.8850 17 -79.3813 18 -79.7345 19 -80.4252 20 -80.2510
21 -79.5076 22 -79.8419 23 -80.5121 24 -80.2642 25 -71.9850
26 -72.2332 27 -72.2682 28 -71.9616 29 -72.1740 30 -72.3154
31 -41.7093 32 -41.6168 33 -43.4490 34 -41.2194 35 -41.1791
36 -41.2758 37 -41.7614 38 -41.7964 39 -41.7310 40 -44.7338
41 -44.6869 42 -39.7767 43 -39.7560 44 -39.7250 45 -39.7949
46 -39.7217 47 -39.8196 48 -42.9342 49 -42.9179 50 -42.9047
51 -42.9973 52 -41.7857 53 -41.6858 54 -43.5391 55 -41.3872
56 -41.3318 57 -41.4707 58 -41.8092 59 -41.8446 60 -41.7983
61 -44.8266 62 -44.7235 63 -39.8289 64 -39.8835 65 -39.7838
66 -39.7207 67 -39.8433 68 -39.8470 69 -43.0994 70 -43.1495
71 -43.0092 72 -42.9405
E-fermi : -5.1994 XC(G=0): -1.0384 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0618 2.00000
2 -24.9994 2.00000
3 -24.4909 2.00000
4 -24.4507 2.00000
5 -24.1743 2.00000
6 -24.0778 2.00000
7 -23.6651 2.00000
8 -23.5511 2.00000
9 -20.5330 2.00000
10 -20.5170 2.00000
11 -20.3681 2.00000
12 -20.3273 2.00000
13 -19.5977 2.00000
14 -19.5378 2.00000
15 -17.2984 2.00000
16 -17.2287 2.00000
17 -16.8110 2.00000
18 -16.7032 2.00000
19 -16.4114 2.00000
20 -16.2787 2.00000
21 -13.7252 2.00000
22 -13.5962 2.00000
23 -13.3818 2.00000
24 -13.2459 2.00000
25 -12.8099 2.00000
26 -12.7698 2.00000
27 -12.5500 2.00000
28 -12.5094 2.00000
29 -12.2702 2.00000
30 -12.1588 2.00000
31 -11.7096 2.00000
32 -11.6431 2.00000
33 -11.5305 2.00000
34 -11.3650 2.00000
35 -11.3553 2.00000
36 -11.3045 2.00000
37 -10.5625 2.00000
38 -10.5279 2.00000
39 -10.2419 2.00000
40 -10.1809 2.00000
41 -10.0093 2.00000
42 -9.9264 2.00000
43 -9.8510 2.00000
44 -9.7854 2.00000
45 -9.6587 2.00000
46 -9.6380 2.00000
47 -9.5580 2.00000
48 -9.4974 2.00000
49 -9.4634 2.00000
50 -9.3856 2.00000
51 -9.2863 2.00000
52 -9.1818 2.00000
53 -9.1564 2.00000
54 -9.1009 2.00000
55 -9.0821 2.00000
56 -8.9550 2.00000
57 -8.8011 2.00000
58 -8.7262 2.00000
59 -8.6538 2.00000
60 -8.6463 2.00000
61 -8.4818 2.00000
62 -8.4425 2.00000
63 -8.2380 2.00000
64 -8.2009 2.00000
65 -8.1133 2.00000
66 -8.0816 2.00000
67 -7.9417 2.00000
68 -7.9314 2.00000
69 -7.8617 2.00000
70 -7.7946 2.00000
71 -7.5385 2.00000
72 -7.4771 2.00000
73 -7.4275 2.00000
74 -7.3557 2.00000
75 -7.2043 2.00000
76 -7.0946 2.00000
77 -7.0555 2.00000
78 -7.0395 2.00000
79 -6.8801 2.00000
80 -6.8622 2.00000
81 -6.7643 2.00000
82 -6.7371 2.00000
83 -6.6935 2.00000
84 -6.5794 2.00000
85 -6.1074 2.00000
86 -6.0618 2.00000
87 -5.9619 2.00000
88 -5.9039 2.00001
89 -5.4086 2.05859
90 -5.3991 2.04998
91 -5.3618 1.98620
92 -5.3353 1.90522
93 -0.8290 -0.00000
94 -0.7683 -0.00000
95 -0.3727 -0.00000
96 -0.3364 -0.00000
97 -0.2017 -0.00000
98 -0.1063 -0.00000
99 -0.0586 -0.00000
100 -0.0396 -0.00000
101 0.1442 0.00000
102 0.2413 0.00000
103 0.2861 0.00000
104 0.3323 0.00000
105 0.3736 0.00000
106 0.4072 0.00000
107 0.5098 0.00000
108 0.5215 0.00000
109 0.5458 0.00000
110 0.6015 0.00000
111 0.6320 0.00000
112 0.6589 0.00000
113 0.6699 0.00000
114 0.6974 0.00000
115 0.7460 0.00000
116 0.7632 0.00000
117 0.8045 0.00000
118 0.8123 0.00000
119 0.8325 0.00000
120 0.8439 0.00000
121 0.9061 0.00000
122 0.9191 0.00000
123 0.9250 0.00000
124 1.0395 0.00000
125 1.0524 0.00000
126 1.0770 0.00000
127 1.0946 0.00000
128 1.1129 0.00000
129 1.1488 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.180 13.537 0.001 0.003 -0.001 -0.004 -0.010 0.003
13.537 18.000 0.002 0.004 -0.001 -0.006 -0.014 0.005
0.001 0.002 -4.317 0.001 -0.003 8.447 -0.003 0.005
0.003 0.004 0.001 -4.314 0.001 -0.003 8.442 -0.002
-0.001 -0.001 -0.003 0.001 -4.310 0.005 -0.002 8.435
-0.004 -0.006 8.447 -0.003 0.005 -18.664 0.005 -0.010
-0.010 -0.014 -0.003 8.442 -0.002 0.005 -18.655 0.003
0.003 0.005 0.005 -0.002 8.435 -0.010 0.003 -18.643
total augmentation occupancy for first ion, spin component: 1
7.251 -3.072 0.101 0.203 -0.037 0.015 0.032 -0.006
-3.072 1.329 -0.076 -0.160 0.035 -0.008 -0.018 0.004
0.101 -0.076 1.590 -0.000 -0.005 0.137 -0.003 0.005
0.203 -0.160 -0.000 1.587 0.002 -0.003 0.131 -0.002
-0.037 0.035 -0.005 0.002 1.600 0.005 -0.002 0.124
0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001
0.032 -0.018 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.006 0.004 0.005 -0.002 0.124 0.001 -0.000 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 5032.63513 3712.31576 5240.07187 605.32142 -442.71711 1363.74914
Hartree 7026.75890 5837.62992 7476.63494 509.41214 -374.52990 1320.01181
E(xc) -723.86410 -724.09422 -723.89296 0.28460 -0.30780 -0.12188
Local -14051.23245-11537.80279-14684.26841 -1107.63048 796.28372 -2686.19833
n-local -65.75182 -63.03357 -64.95626 -0.24251 0.07074 -1.26489
augment 11.00279 10.21033 10.09286 -0.33154 1.43852 -0.03641
Kinetic 2746.68919 2741.74125 2721.86020 -7.10854 20.19714 4.10480
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.9996255 -10.2705635 -11.6950197 -0.2949131 0.4353081 0.2442332
in kB -1.9581501 -1.8283627 -2.0819439 -0.0525003 0.0774934 0.0434783
external PRESSURE = -1.9561522 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
-----------------------------------------------------------------------------------------------
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0.539E+02 0.182E+03 0.262E+02 -.536E+02 -.179E+03 -.259E+02 -.329E+00 -.300E+01 -.317E+00 0.724E-04 -.745E-04 0.430E-04
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0.830E+02 -.545E+02 -.905E+02 -.801E+02 0.540E+02 0.893E+02 -.292E+01 0.509E+00 0.119E+01 0.173E-03 -.151E-04 0.199E-03
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0.854E+02 -.189E+02 -.253E+02 -.922E+02 0.211E+02 0.241E+02 0.675E+01 -.223E+01 0.119E+01 0.328E-03 -.125E-03 0.944E-04
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-.366E+02 -.616E+02 0.749E+02 0.397E+02 0.683E+02 -.778E+02 -.308E+01 -.678E+01 0.295E+01 0.574E-04 0.301E-04 -.681E-04
0.157E+02 -.418E+01 -.807E+02 -.157E+02 0.325E+01 0.859E+02 0.881E-01 0.931E+00 -.528E+01 -.336E-05 -.870E-05 0.136E-03
0.442E+02 0.257E+02 0.610E+01 -.474E+02 -.294E+02 -.841E+01 0.320E+01 0.370E+01 0.233E+01 0.214E-04 -.890E-04 0.423E-04
0.418E+02 -.639E+02 -.935E+01 -.440E+02 0.686E+02 0.850E+01 0.218E+01 -.479E+01 0.847E+00 -.396E-05 0.891E-04 0.460E-04
0.112E+02 -.816E+02 0.140E+02 -.114E+02 0.865E+02 -.161E+02 0.156E+00 -.491E+01 0.214E+01 0.234E-05 -.616E-04 0.359E-04
0.438E+01 -.352E+02 -.733E+02 -.414E+01 0.358E+02 0.786E+02 -.235E+00 -.573E+00 -.531E+01 -.186E-05 -.264E-04 0.447E-04
0.624E+02 -.143E+02 -.532E+00 -.671E+02 0.120E+02 -.563E+00 0.475E+01 0.232E+01 0.110E+01 0.279E-04 -.170E-04 0.319E-04
-.357E+02 -.882E+02 0.869E+02 0.378E+02 0.944E+02 -.920E+02 -.209E+01 -.623E+01 0.506E+01 0.153E-04 -.208E-04 -.693E-04
-.369E+02 -.896E+02 -.719E+02 0.372E+02 0.956E+02 0.777E+02 -.342E+00 -.601E+01 -.578E+01 -.229E-04 0.169E-04 0.772E-04
-.458E+02 0.148E+02 0.510E+02 0.465E+02 -.150E+02 -.538E+02 -.691E+00 0.157E+00 0.294E+01 -.294E-04 -.732E-04 0.218E-04
-.707E+02 0.255E+02 -.191E+02 0.732E+02 -.264E+02 0.209E+02 -.246E+01 0.847E+00 -.171E+01 -.411E-04 -.440E-04 -.101E-03
0.380E+02 0.428E+02 -.443E+00 -.406E+02 -.441E+02 0.140E+01 0.262E+01 0.131E+01 -.961E+00 0.104E-03 -.776E-05 -.190E-04
0.758E+01 0.743E+00 0.518E+02 -.811E+01 0.973E+00 -.541E+02 0.539E+00 -.176E+01 0.246E+01 0.818E-04 -.859E-04 0.527E-04
0.385E+02 -.286E+01 -.271E+02 -.408E+02 0.490E+01 0.273E+02 0.235E+01 -.200E+01 -.233E+00 -.377E-04 -.204E-04 -.769E-04
0.186E+02 0.565E+02 -.249E+02 -.197E+02 -.593E+02 0.253E+02 0.107E+01 0.286E+01 -.402E+00 0.157E-05 -.259E-04 -.150E-03
-.257E+02 -.595E+02 -.554E+02 0.270E+02 0.674E+02 0.573E+02 -.114E+01 -.727E+01 -.178E+01 0.180E-04 0.184E-03 -.111E-04
-.756E+02 0.587E+02 -.457E+02 0.822E+02 -.636E+02 0.475E+02 -.595E+01 0.452E+01 -.165E+01 0.142E-03 -.122E-03 -.554E-04
-.701E+02 0.116E+02 0.642E+02 0.753E+02 -.101E+02 -.690E+02 -.519E+01 -.151E+01 0.472E+01 -.214E-03 -.161E-04 0.223E-03
-.344E+02 0.826E+02 -.323E+02 0.361E+02 -.875E+02 0.362E+02 -.190E+01 0.525E+01 -.415E+01 -.916E-04 0.280E-03 -.157E-03
-----------------------------------------------------------------------------------------------
0.387E+02 -.591E+02 -.334E+02 0.242E-12 0.426E-13 0.711E-14 -.387E+02 0.590E+02 0.334E+02 0.373E-03 -.656E-02 0.115E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.15610 10.57824 4.64352 0.030232 -0.007730 0.028101
7.70969 7.96730 3.92306 -0.023366 0.031531 -0.001566
3.80337 9.15013 3.16940 -0.016948 -0.011254 -0.009637
19.65808 12.74887 7.54012 0.004552 -0.046061 -0.025866
16.76368 11.58725 7.58094 -0.029472 -0.023816 0.039821
18.15140 15.48976 7.54165 0.015178 0.012375 -0.011970
7.77276 9.83238 4.02260 -0.012983 -0.033817 -0.048585
4.75114 10.74335 3.43456 -0.000544 -0.019711 -0.007269
10.51759 10.82276 5.16569 0.035571 -0.027929 0.017388
13.19019 9.52059 5.16439 -0.028211 0.083877 0.033079
10.95369 8.47802 7.03194 -0.003212 0.014052 -0.044299
18.47088 11.46705 6.83423 0.014744 0.076078 -0.024841
19.57659 14.47820 6.86550 0.125296 0.145502 0.095657
19.38339 8.41682 6.77954 0.015141 -0.056573 -0.308548
17.43899 6.39177 5.71600 -0.288951 -0.078157 -0.404517
17.27633 7.29668 8.63269 0.412590 -0.017400 0.174702
8.14665 10.47709 2.54545 0.062935 -0.032591 0.058432
8.97682 10.23988 5.08085 -0.046845 -0.000244 -0.002013
5.47797 11.25427 2.01490 -0.035099 0.061924 -0.054849
3.69419 11.96379 3.85100 -0.039111 0.009732 0.013398
18.37542 11.63638 5.19064 0.021769 0.032872 -0.009678
19.07289 9.97621 7.18806 -0.023094 -0.021460 0.061521
19.45018 14.26077 5.21168 -0.009617 0.008830 -0.088587
21.00669 15.31688 7.09302 -0.113255 -0.125559 -0.072622
11.56301 9.56782 5.79033 -0.016502 -0.063415 0.037104
10.06905 9.22534 8.31148 0.097010 0.057273 0.063214
13.84930 11.11579 5.25275 0.067038 -0.019616 -0.136080
18.02383 7.36477 7.02647 0.037635 0.252252 0.621792
18.35600 7.68564 9.93793 -1.198253 -0.269772 -0.745632
18.46405 5.13033 5.13532 0.216680 -0.369171 0.217082
5.80700 10.00935 5.52270 0.004700 0.005546 0.005573
6.39334 11.59571 5.00297 -0.008078 0.000186 -0.005113
7.38975 10.89622 2.08833 -0.057500 0.011686 -0.023511
7.55148 7.50219 4.90734 -0.004797 0.008094 0.007118
8.66051 7.58657 3.52161 0.014056 -0.015052 -0.009595
6.90631 7.63314 3.24825 0.009550 -0.007233 0.007117
3.01073 9.27816 2.41530 0.009497 -0.002209 0.012581
3.33222 8.79603 4.10006 0.001761 0.002456 -0.004740
4.47340 8.35178 2.81520 -0.004920 0.006804 0.005537
4.92111 11.72570 1.37307 0.038409 -0.036132 0.046633
2.84061 11.71277 4.23660 0.025949 0.006658 -0.013055
11.01282 11.22553 3.82313 0.014273 0.018373 -0.049218
10.48184 11.99655 6.08234 -0.012580 0.026253 0.025225
13.90807 8.47301 5.95122 0.024678 -0.031348 0.020301
13.24927 9.17067 3.71613 -0.008423 -0.013071 -0.043596
10.01320 7.49496 6.42162 0.001801 -0.005880 -0.000156
12.13936 7.79097 7.61707 -0.009361 0.017185 0.003945
9.12216 9.55215 8.13690 -0.044157 0.004342 -0.010600
10.54208 9.84603 8.96855 -0.041904 -0.061769 -0.062390
14.54544 11.41331 4.56959 -0.051078 -0.031543 0.047434
14.00940 11.56756 6.14821 0.007396 0.029578 0.069214
19.53659 12.77499 8.63543 0.013969 0.018678 0.041397
20.68235 12.38121 7.34791 -0.014261 -0.002696 0.002986
18.76033 12.47369 4.85340 -0.027496 -0.037853 0.028605
16.75690 11.40057 8.66609 0.031565 0.001808 -0.029656
16.11316 10.83716 7.10577 -0.021237 -0.002080 0.011840
16.32154 12.57987 7.40325 0.001854 0.001658 -0.004820
18.13058 16.49804 7.09781 -0.003042 -0.024560 0.009869
18.21426 15.60339 8.63595 0.008342 -0.006465 -0.021535
17.18851 15.00773 7.31607 -0.011471 0.001938 0.000341
19.69626 15.00525 4.63921 -0.005506 -0.020620 0.021661
21.01754 16.00820 7.77026 -0.002857 0.052119 0.051619
19.72473 8.31417 5.31792 0.001469 0.017934 0.139718
20.55871 8.00995 7.59527 0.028034 -0.021675 0.048099
16.17729 5.75877 6.20831 0.050172 0.018247 -0.006985
17.18965 7.25155 4.51775 0.011758 -0.046793 0.066663
16.15589 8.27332 8.74009 -0.015134 0.031701 -0.022080
16.77332 5.90205 8.81506 0.021259 0.039186 -0.009026
18.51908 8.64703 10.16380 0.194956 0.623585 0.198086
19.13927 7.10324 10.14289 0.714215 -0.426163 0.204549
19.21012 5.34893 4.47787 -0.029488 0.017517 -0.003925
18.75425 4.36448 5.75513 -0.127284 0.269588 -0.220844
-----------------------------------------------------------------------------------
total drift: -0.025405 -0.021644 0.028027
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.4804404899 eV
energy without entropy= -383.5302252785 energy(sigma->0) = -383.49703542
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.504 0.017 2.192
4 0.672 1.494 0.013 2.179
5 0.672 1.505 0.017 2.194
6 0.671 1.503 0.017 2.192
7 0.667 0.958 0.332 1.958
8 0.672 0.959 0.318 1.949
9 0.678 0.963 0.267 1.908
10 0.679 0.985 0.238 1.902
11 0.679 0.980 0.234 1.893
12 0.666 0.961 0.336 1.963
13 0.672 0.958 0.317 1.947
14 0.673 0.965 0.275 1.913
15 0.679 0.987 0.242 1.908
16 0.678 0.969 0.228 1.875
17 1.243 2.950 0.010 4.204
18 1.236 2.971 0.005 4.212
19 1.242 2.952 0.010 4.204
20 1.245 2.944 0.010 4.199
21 1.244 2.948 0.010 4.202
22 1.234 2.979 0.005 4.218
23 1.241 2.954 0.010 4.205
24 1.245 2.942 0.010 4.198
25 0.974 2.193 0.006 3.173
26 0.964 2.232 0.014 3.210
27 0.964 2.235 0.014 3.212
28 0.975 2.198 0.006 3.179
29 0.960 2.255 0.015 3.230
30 0.965 2.226 0.014 3.205
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 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.164
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.154 0.006 0.000 0.160
41 0.155 0.006 0.000 0.161
42 0.152 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.152 0.001 0.000 0.152
45 0.152 0.001 0.000 0.152
46 0.152 0.001 0.000 0.153
47 0.151 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.160 0.004 0.000 0.165
50 0.160 0.004 0.000 0.164
51 0.162 0.004 0.000 0.166
52 0.160 0.002 0.000 0.162
53 0.158 0.002 0.000 0.160
54 0.148 0.006 0.000 0.154
55 0.162 0.002 0.000 0.164
56 0.161 0.002 0.000 0.163
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.163
59 0.161 0.002 0.000 0.163
60 0.161 0.002 0.000 0.164
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.162
63 0.151 0.001 0.000 0.151
64 0.153 0.001 0.000 0.153
65 0.151 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.152
68 0.152 0.001 0.000 0.152
69 0.165 0.004 0.000 0.170
70 0.166 0.004 0.000 0.171
71 0.161 0.004 0.000 0.165
72 0.159 0.004 0.000 0.163
--------------------------------------------------
tot 33.10 55.78 3.03 91.91
total amount of memory used by VASP MPI-rank0 563005. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7973. 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): 688.189
User time (sec): 618.059
System time (sec): 70.130
Elapsed time (sec): 688.953
Maximum memory used (kb): 1302924.
Average memory used (kb): N/A
Minor page faults: 386715
Major page faults: 0
Voluntary context switches: 11713