iterations/neb0_image08_iter34_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 05:15:17
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 0.222 0.526 0.338- 31 1.10 32 1.11 8 1.86 7 1.88
2 0.274 0.395 0.289- 34 1.10 35 1.10 36 1.10 7 1.87
3 0.144 0.454 0.239- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.644 0.642 0.475- 53 1.10 52 1.11 12 1.83 13 1.86
5 0.553 0.585 0.498- 57 1.10 55 1.11 56 1.13 12 1.84
6 0.588 0.777 0.475- 60 1.10 59 1.10 58 1.10 13 1.88
7 0.276 0.488 0.296- 18 1.65 17 1.65 2 1.87 1 1.88
8 0.176 0.534 0.257- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.367 0.538 0.371- 42 1.48 43 1.50 18 1.65 25 1.75
10 0.451 0.470 0.359- 45 1.48 44 1.52 25 1.73 27 1.79
11 0.381 0.420 0.497- 47 1.50 46 1.50 26 1.72 25 1.75
12 0.605 0.579 0.434- 22 1.64 21 1.67 4 1.83 5 1.84
13 0.637 0.728 0.430- 24 1.66 23 1.68 4 1.86 6 1.88
14 0.629 0.423 0.424- 64 1.49 63 1.50 22 1.64 28 1.74
15 0.564 0.322 0.353- 65 1.49 66 1.50 30 1.73 28 1.75
16 0.559 0.368 0.549- 67 1.49 68 1.50 29 1.71 28 1.77
17 0.289 0.521 0.198- 33 0.98 7 1.65
18 0.315 0.510 0.367- 9 1.65 7 1.65
19 0.200 0.560 0.163- 40 0.97 8 1.68
20 0.140 0.595 0.284- 41 0.97 8 1.67
21 0.594 0.586 0.325- 54 0.98 12 1.67
22 0.621 0.501 0.451- 14 1.64 12 1.64
23 0.632 0.716 0.319- 61 0.97 13 1.68
24 0.684 0.770 0.445- 62 0.97 13 1.66
25 0.400 0.473 0.412- 10 1.73 9 1.75 11 1.75
26 0.353 0.458 0.583- 49 1.02 48 1.02 11 1.72
27 0.460 0.558 0.348- 51 1.03 50 1.09 10 1.79
28 0.583 0.371 0.442- 14 1.74 15 1.75 16 1.77
29 0.594 0.387 0.635- 70 1.02 69 1.02 16 1.71
30 0.599 0.259 0.315- 72 1.02 71 1.02 15 1.73
31 0.211 0.497 0.396- 1 1.10
32 0.230 0.576 0.362- 1 1.11
33 0.263 0.542 0.167- 17 0.98
34 0.269 0.372 0.355- 2 1.10
35 0.306 0.376 0.262- 2 1.10
36 0.247 0.378 0.244- 2 1.10
37 0.118 0.461 0.189- 3 1.10
38 0.128 0.437 0.301- 3 1.10
39 0.166 0.414 0.215- 3 1.10
40 0.181 0.583 0.119- 19 0.97
41 0.112 0.582 0.310- 20 0.97
42 0.383 0.557 0.281- 9 1.48
43 0.367 0.597 0.433- 9 1.50
44 0.480 0.428 0.420- 10 1.52
45 0.457 0.446 0.267- 10 1.48
46 0.350 0.370 0.457- 11 1.50
47 0.422 0.386 0.535- 11 1.50
48 0.321 0.475 0.571- 26 1.02
49 0.369 0.489 0.626- 26 1.02
50 0.494 0.565 0.324- 27 1.09
51 0.456 0.581 0.409- 27 1.03
52 0.635 0.642 0.547- 4 1.11
53 0.678 0.625 0.464- 4 1.10
54 0.607 0.626 0.297- 21 0.98
55 0.551 0.581 0.571- 5 1.11
56 0.542 0.536 0.469- 5 1.13
57 0.532 0.627 0.474- 5 1.10
58 0.587 0.828 0.445- 6 1.10
59 0.590 0.783 0.548- 6 1.10
60 0.556 0.753 0.460- 6 1.10
61 0.639 0.753 0.281- 23 0.97
62 0.684 0.804 0.491- 24 0.97
63 0.640 0.418 0.326- 14 1.50
64 0.668 0.403 0.479- 14 1.49
65 0.522 0.290 0.386- 15 1.49
66 0.556 0.365 0.274- 15 1.50
67 0.522 0.418 0.558- 16 1.49
68 0.541 0.298 0.560- 16 1.50
69 0.600 0.435 0.650- 29 1.02
70 0.621 0.358 0.649- 29 1.02
71 0.623 0.271 0.271- 30 1.02
72 0.608 0.222 0.356- 30 1.02
LATTYP: Found a simple orthorhombic cell.
ALAT = 15.0000000000
B/A-ratio = 1.3333333333
C/A-ratio = 2.0000000000
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, -15.0000000000)
A2 = ( 0.0000000000, 20.0000000000, 0.0000000000)
A3 = ( 30.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 9000.0000
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
position of ions in fractional coordinates (direct lattice)
0.222217350 0.525578070 0.337570690
0.274257080 0.395267880 0.289021280
0.144081950 0.454393040 0.238879650
0.643810720 0.642350350 0.475174470
0.552671500 0.585358120 0.497889260
0.588137470 0.777095940 0.474680060
0.275926520 0.488458470 0.295655980
0.175655480 0.534075830 0.256654770
0.366837560 0.537845190 0.371001810
0.451077770 0.469954160 0.359475400
0.381211490 0.419865000 0.497430480
0.604788170 0.578975400 0.434089320
0.636681940 0.728080410 0.429516660
0.629204010 0.423124750 0.423884920
0.563962430 0.322148570 0.353484280
0.558878320 0.368051420 0.548757180
0.288624160 0.520966600 0.197575900
0.315144140 0.509960480 0.367378630
0.200145980 0.560496460 0.162591100
0.140219090 0.594836010 0.284105950
0.593990810 0.586166260 0.325455190
0.620747290 0.501422180 0.450965170
0.631767100 0.716034580 0.319408450
0.683776130 0.770371550 0.444768560
0.399866250 0.472531550 0.411670680
0.352555820 0.458125280 0.582967240
0.459831290 0.558170460 0.348070260
0.583367340 0.371479510 0.441571890
0.594498380 0.386748140 0.634527650
0.598583660 0.259358480 0.315166160
0.210681120 0.496980630 0.396104730
0.230278200 0.576387360 0.361639730
0.263313630 0.541770710 0.167046420
0.269033080 0.372165090 0.354721240
0.305938210 0.376144700 0.262266220
0.247479480 0.378355040 0.244249830
0.117551280 0.460685560 0.188888390
0.128493590 0.436799490 0.301138010
0.166359130 0.414383400 0.215374440
0.181451140 0.583070320 0.119282290
0.111849870 0.582349150 0.309964240
0.383003000 0.557421100 0.281222480
0.366797920 0.596590270 0.433165330
0.480470700 0.427744010 0.419558100
0.456741210 0.445677450 0.267095920
0.349869840 0.369906570 0.457066780
0.421559500 0.386384180 0.535480410
0.321107440 0.475174840 0.571095070
0.368622980 0.489119230 0.626168040
0.493676170 0.564882070 0.324055960
0.456118710 0.580563900 0.409367100
0.635377310 0.641946920 0.546956230
0.678265930 0.625143410 0.464280270
0.606813120 0.625872140 0.296855000
0.551438860 0.580966530 0.571452200
0.541610550 0.535979870 0.469016960
0.531789750 0.627088610 0.473700580
0.587300060 0.827592350 0.445246850
0.590092220 0.782912870 0.547586800
0.555932150 0.753266600 0.459533510
0.639157100 0.753473860 0.280999290
0.683687920 0.804379810 0.490743650
0.640285110 0.418487600 0.326313800
0.668341430 0.402958740 0.478622210
0.522065140 0.290292920 0.386193530
0.555613620 0.365400050 0.273761590
0.522128520 0.417621820 0.557541590
0.541490690 0.298473230 0.559956610
0.600380410 0.435480190 0.650300200
0.621479710 0.357794000 0.648836570
0.623292230 0.270694970 0.271338350
0.608222600 0.221631220 0.356232560
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)
0.22221735 0.52557807 0.33757069
0.27425708 0.39526788 0.28902128
0.14408195 0.45439304 0.23887965
0.64381072 0.64235035 0.47517447
0.55267150 0.58535812 0.49788926
0.58813747 0.77709594 0.47468006
0.27592652 0.48845847 0.29565598
0.17565548 0.53407583 0.25665477
0.36683756 0.53784519 0.37100181
0.45107777 0.46995416 0.35947540
0.38121149 0.41986500 0.49743048
0.60478817 0.57897540 0.43408932
0.63668194 0.72808041 0.42951666
0.62920401 0.42312475 0.42388492
0.56396243 0.32214857 0.35348428
0.55887832 0.36805142 0.54875718
0.28862416 0.52096660 0.19757590
0.31514414 0.50996048 0.36737863
0.20014598 0.56049646 0.16259110
0.14021909 0.59483601 0.28410595
0.59399081 0.58616626 0.32545519
0.62074729 0.50142218 0.45096517
0.63176710 0.71603458 0.31940845
0.68377613 0.77037155 0.44476856
0.39986625 0.47253155 0.41167068
0.35255582 0.45812528 0.58296724
0.45983129 0.55817046 0.34807026
0.58336734 0.37147951 0.44157189
0.59449838 0.38674814 0.63452765
0.59858366 0.25935848 0.31516616
0.21068112 0.49698063 0.39610473
0.23027820 0.57638736 0.36163973
0.26331363 0.54177071 0.16704642
0.26903308 0.37216509 0.35472124
0.30593821 0.37614470 0.26226622
0.24747948 0.37835504 0.24424983
0.11755128 0.46068556 0.18888839
0.12849359 0.43679949 0.30113801
0.16635913 0.41438340 0.21537444
0.18145114 0.58307032 0.11928229
0.11184987 0.58234915 0.30996424
0.38300300 0.55742110 0.28122248
0.36679792 0.59659027 0.43316533
0.48047070 0.42774401 0.41955810
0.45674121 0.44567745 0.26709592
0.34986984 0.36990657 0.45706678
0.42155950 0.38638418 0.53548041
0.32110744 0.47517484 0.57109507
0.36862298 0.48911923 0.62616804
0.49367617 0.56488207 0.32405596
0.45611871 0.58056390 0.40936710
0.63537731 0.64194692 0.54695623
0.67826593 0.62514341 0.46428027
0.60681312 0.62587214 0.29685500
0.55143886 0.58096653 0.57145220
0.54161055 0.53597987 0.46901696
0.53178975 0.62708861 0.47370058
0.58730006 0.82759235 0.44524685
0.59009222 0.78291287 0.54758680
0.55593215 0.75326660 0.45953351
0.63915710 0.75347386 0.28099929
0.68368792 0.80437981 0.49074365
0.64028511 0.41848760 0.32631380
0.66834143 0.40295874 0.47862221
0.52206514 0.29029292 0.38619353
0.55561362 0.36540005 0.27376159
0.52212852 0.41762182 0.55754159
0.54149069 0.29847323 0.55995661
0.60038041 0.43548019 0.65030020
0.62147971 0.35779400 0.64883657
0.62329223 0.27069497 0.27133835
0.60822260 0.22163122 0.35623256
position of ions in cartesian coordinates (Angst):
6.66652050 10.51156140 5.06356035
8.22771240 7.90535760 4.33531920
4.32245850 9.08786080 3.58319475
19.31432160 12.84700700 7.12761705
16.58014500 11.70716240 7.46833890
17.64412410 15.54191880 7.12020090
8.27779560 9.76916940 4.43483970
5.26966440 10.68151660 3.84982155
11.00512680 10.75690380 5.56502715
13.53233310 9.39908320 5.39213100
11.43634470 8.39730000 7.46145720
18.14364510 11.57950800 6.51133980
19.10045820 14.56160820 6.44274990
18.87612030 8.46249500 6.35827380
16.91887290 6.44297140 5.30226420
16.76634960 7.36102840 8.23135770
8.65872480 10.41933200 2.96363850
9.45432420 10.19920960 5.51067945
6.00437940 11.20992920 2.43886650
4.20657270 11.89672020 4.26158925
17.81972430 11.72332520 4.88182785
18.62241870 10.02844360 6.76447755
18.95301300 14.32069160 4.79112675
20.51328390 15.40743100 6.67152840
11.99598750 9.45063100 6.17506020
10.57667460 9.16250560 8.74450860
13.79493870 11.16340920 5.22105390
17.50102020 7.42959020 6.62357835
17.83495140 7.73496280 9.51791475
17.95750980 5.18716960 4.72749240
6.32043360 9.93961260 5.94157095
6.90834600 11.52774720 5.42459595
7.89940890 10.83541420 2.50569630
8.07099240 7.44330180 5.32081860
9.17814630 7.52289400 3.93399330
7.42438440 7.56710080 3.66374745
3.52653840 9.21371120 2.83332585
3.85480770 8.73598980 4.51707015
4.99077390 8.28766800 3.23061660
5.44353420 11.66140640 1.78923435
3.35549610 11.64698300 4.64946360
11.49009000 11.14842200 4.21833720
11.00393760 11.93180540 6.49747995
14.41412100 8.55488020 6.29337150
13.70223630 8.91354900 4.00643880
10.49609520 7.39813140 6.85600170
12.64678500 7.72768360 8.03220615
9.63322320 9.50349680 8.56642605
11.05868940 9.78238460 9.39252060
14.81028510 11.29764140 4.86083940
13.68356130 11.61127800 6.14050650
19.06131930 12.83893840 8.20434345
20.34797790 12.50286820 6.96420405
18.20439360 12.51744280 4.45282500
16.54316580 11.61933060 8.57178300
16.24831650 10.71959740 7.03525440
15.95369250 12.54177220 7.10550870
17.61900180 16.55184700 6.67870275
17.70276660 15.65825740 8.21380200
16.67796450 15.06533200 6.89300265
19.17471300 15.06947720 4.21498935
20.51063760 16.08759620 7.36115475
19.20855330 8.36975200 4.89470700
20.05024290 8.05917480 7.17933315
15.66195420 5.80585840 5.79290295
16.66840860 7.30800100 4.10642385
15.66385560 8.35243640 8.36312385
16.24472070 5.96946460 8.39934915
18.01141230 8.70960380 9.75450300
18.64439130 7.15588000 9.73254855
18.69876690 5.41389940 4.07007525
18.24667800 4.43262440 5.34348840
--------------------------------------------------------------------------------------------------------
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 563003. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7971. 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 2382
Maximum index for augmentation-charges 1428 (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) : 0.1447125E+04 (-0.4423654E+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 = 15287.90570890
-Hartree energ DENC = -20806.93165761
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.21515031
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01950002
eigenvalues EBANDS = -1103.93335464
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1447.12529917 eV
energy without entropy = 1447.10579914 energy(sigma->0) = 1447.11879916
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.1215368E+04 (-0.1140722E+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 = 15287.90570890
-Hartree energ DENC = -20806.93165761
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.21515031
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01739697
eigenvalues EBANDS = -2319.29911659
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 231.75743416 eV
energy without entropy = 231.74003719 energy(sigma->0) = 231.75163517
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.5947460E+03 (-0.5907081E+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 = 15287.90570890
-Hartree energ DENC = -20806.93165761
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.21515031
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01848345
eigenvalues EBANDS = -2914.04617706
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -362.98853983 eV
energy without entropy = -363.00702328 energy(sigma->0) = -362.99470098
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.6909212E+02 (-0.6883966E+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 = 15287.90570890
-Hartree energ DENC = -20806.93165761
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.21515031
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02496563
eigenvalues EBANDS = -2983.14478248
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -432.08066307 eV
energy without entropy = -432.10562869 energy(sigma->0) = -432.08898494
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1572496E+01 (-0.1569414E+01)
number of electron 184.0000012 magnetization
augmentation part 8.2577352 magnetization
Broyden mixing:
rms(total) = 0.42538E+01 rms(broyden)= 0.42514E+01
rms(prec ) = 0.44133E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15287.90570890
-Hartree energ DENC = -20806.93165761
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.21515031
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02559109
eigenvalues EBANDS = -2984.71790397
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.65315910 eV
energy without entropy = -433.67875019 energy(sigma->0) = -433.66168947
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.4554298E+02 (-0.1482233E+02)
number of electron 184.0000007 magnetization
augmentation part 6.3562392 magnetization
Broyden mixing:
rms(total) = 0.20764E+01 rms(broyden)= 0.20756E+01
rms(prec ) = 0.21144E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1488
1.1488
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15287.90570890
-Hartree energ DENC = -21234.07198397
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.35290603
PAW double counting = 10124.56443211 -9979.04877980
entropy T*S EENTRO = 0.03970280
eigenvalues EBANDS = -2532.09387209
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.11018042 eV
energy without entropy = -388.14988322 energy(sigma->0) = -388.12341468
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3402723E+01 (-0.1293863E+01)
number of electron 184.0000006 magnetization
augmentation part 6.0762191 magnetization
Broyden mixing:
rms(total) = 0.10374E+01 rms(broyden)= 0.10371E+01
rms(prec ) = 0.10626E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2873
1.2873 1.2873
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15287.90570890
-Hartree energ DENC = -21375.37908099
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.38910665
PAW double counting = 15003.60595101 -14858.78781852
entropy T*S EENTRO = 0.02682584
eigenvalues EBANDS = -2394.70985585
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.70745736 eV
energy without entropy = -384.73428320 energy(sigma->0) = -384.71639931
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1454765E+01 (-0.2108043E+00)
number of electron 184.0000006 magnetization
augmentation part 6.1654667 magnetization
Broyden mixing:
rms(total) = 0.42986E+00 rms(broyden)= 0.42980E+00
rms(prec ) = 0.44916E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4647
2.2565 1.0688 1.0688
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15287.90570890
-Hartree energ DENC = -21450.05902261
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.38156627
PAW double counting = 17248.08028985 -17103.47785367
entropy T*S EENTRO = 0.03950390
eigenvalues EBANDS = -2322.36459033
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.25269208 eV
energy without entropy = -383.29219599 energy(sigma->0) = -383.26586005
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.5611016E+00 (-0.8135849E-01)
number of electron 184.0000006 magnetization
augmentation part 6.1473813 magnetization
Broyden mixing:
rms(total) = 0.11428E+00 rms(broyden)= 0.11413E+00
rms(prec ) = 0.13426E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3198
2.3133 1.0588 1.0588 0.8481
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15287.90570890
-Hartree energ DENC = -21532.71307836
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.40584983
PAW double counting = 18902.80568059 -18758.49131293
entropy T*S EENTRO = 0.05518312
eigenvalues EBANDS = -2242.90132725
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.69159050 eV
energy without entropy = -382.74677362 energy(sigma->0) = -382.70998487
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.6538362E-01 (-0.1355523E-01)
number of electron 184.0000006 magnetization
augmentation part 6.1298032 magnetization
Broyden mixing:
rms(total) = 0.84433E-01 rms(broyden)= 0.84320E-01
rms(prec ) = 0.10277E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2305
2.2749 1.2808 0.9944 0.9944 0.6078
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15287.90570890
-Hartree energ DENC = -21552.44768428
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.99509861
PAW double counting = 19007.83688873 -18863.50962729
entropy T*S EENTRO = 0.04875792
eigenvalues EBANDS = -2223.69705505
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.62620688 eV
energy without entropy = -382.67496480 energy(sigma->0) = -382.64245952
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.2523227E-01 (-0.2850679E-02)
number of electron 184.0000006 magnetization
augmentation part 6.1293977 magnetization
Broyden mixing:
rms(total) = 0.61745E-01 rms(broyden)= 0.61659E-01
rms(prec ) = 0.78065E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2187
2.2354 1.5532 1.0976 1.0976 0.8465 0.4820
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15287.90570890
-Hartree energ DENC = -21564.95340098
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.19696328
PAW double counting = 18999.41009506 -18855.03545217
entropy T*S EENTRO = 0.05355878
eigenvalues EBANDS = -2211.42015308
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.60097461 eV
energy without entropy = -382.65453339 energy(sigma->0) = -382.61882754
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.2135288E-01 (-0.5629903E-02)
number of electron 184.0000006 magnetization
augmentation part 6.1288627 magnetization
Broyden mixing:
rms(total) = 0.55998E-01 rms(broyden)= 0.55906E-01
rms(prec ) = 0.69416E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1872
2.1572 2.1572 1.0936 1.0936 0.6375 0.6375 0.5336
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15287.90570890
-Hartree energ DENC = -21580.52746706
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.45752600
PAW double counting = 18999.88279866 -18855.45978956
entropy T*S EENTRO = 0.05289708
eigenvalues EBANDS = -2196.13300136
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.57962173 eV
energy without entropy = -382.63251881 energy(sigma->0) = -382.59725409
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1355260E-01 (-0.1646739E-02)
number of electron 184.0000006 magnetization
augmentation part 6.1273803 magnetization
Broyden mixing:
rms(total) = 0.33919E-01 rms(broyden)= 0.33789E-01
rms(prec ) = 0.47038E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2384
2.5376 2.5376 1.1022 1.1022 0.7476 0.7476 0.7283 0.4039
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15287.90570890
-Hartree energ DENC = -21592.33964370
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.63352257
PAW double counting = 18984.78613745 -18840.33166212
entropy T*S EENTRO = 0.05441962
eigenvalues EBANDS = -2184.51625745
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.56606913 eV
energy without entropy = -382.62048875 energy(sigma->0) = -382.58420900
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.7296239E-02 (-0.1879912E-02)
number of electron 184.0000006 magnetization
augmentation part 6.1251309 magnetization
Broyden mixing:
rms(total) = 0.22545E-01 rms(broyden)= 0.22487E-01
rms(prec ) = 0.31683E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2330
2.8291 2.5797 1.0880 1.0880 0.9331 0.7862 0.7862 0.6250 0.3817
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15287.90570890
-Hartree energ DENC = -21610.32490675
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.90677292
PAW double counting = 18974.71704593 -18830.22910103
entropy T*S EENTRO = 0.05165288
eigenvalues EBANDS = -2166.82765133
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.55877289 eV
energy without entropy = -382.61042576 energy(sigma->0) = -382.57599051
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.2906291E-02 (-0.9439148E-03)
number of electron 184.0000006 magnetization
augmentation part 6.1237527 magnetization
Broyden mixing:
rms(total) = 0.19209E-01 rms(broyden)= 0.19163E-01
rms(prec ) = 0.25861E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2584
3.3085 2.5244 1.1641 1.1641 0.9999 0.9999 0.6823 0.6823 0.6703 0.3881
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15287.90570890
-Hartree energ DENC = -21619.81325983
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.02423068
PAW double counting = 18964.15216293 -18819.65376752
entropy T*S EENTRO = 0.05321546
eigenvalues EBANDS = -2157.47167539
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.56167918 eV
energy without entropy = -382.61489464 energy(sigma->0) = -382.57941767
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.8405892E-02 (-0.4817719E-03)
number of electron 184.0000006 magnetization
augmentation part 6.1225408 magnetization
Broyden mixing:
rms(total) = 0.12260E-01 rms(broyden)= 0.12221E-01
rms(prec ) = 0.17097E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3636
4.0718 2.4849 1.9523 1.0806 1.0806 0.9905 0.9905 0.6751 0.6751 0.6087
0.3900
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15287.90570890
-Hartree energ DENC = -21630.13326138
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11160752
PAW double counting = 18939.97358563 -18795.46672756
entropy T*S EENTRO = 0.05333467
eigenvalues EBANDS = -2147.25603845
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.57008507 eV
energy without entropy = -382.62341974 energy(sigma->0) = -382.58786329
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1110056E-01 (-0.5669477E-03)
number of electron 184.0000006 magnetization
augmentation part 6.1216079 magnetization
Broyden mixing:
rms(total) = 0.12007E-01 rms(broyden)= 0.11973E-01
rms(prec ) = 0.14585E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4073
4.7163 2.4614 2.4614 1.0961 1.0961 0.9435 0.9435 0.9412 0.6507 0.6507
0.5355 0.3916
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15287.90570890
-Hartree energ DENC = -21639.53436743
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17206394
PAW double counting = 18926.30041976 -18781.79033260
entropy T*S EENTRO = 0.05211607
eigenvalues EBANDS = -2137.92849987
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.58118563 eV
energy without entropy = -382.63330170 energy(sigma->0) = -382.59855766
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.8027355E-02 (-0.3197197E-03)
number of electron 184.0000006 magnetization
augmentation part 6.1229211 magnetization
Broyden mixing:
rms(total) = 0.12813E-01 rms(broyden)= 0.12767E-01
rms(prec ) = 0.14571E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4211
5.3977 2.5160 2.5160 1.1237 1.1237 1.0419 1.0419 0.9828 0.6705 0.6705
0.6384 0.3844 0.3674
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15287.90570890
-Hartree energ DENC = -21643.56565659
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18853729
PAW double counting = 18924.13005378 -18779.62024174
entropy T*S EENTRO = 0.05336597
eigenvalues EBANDS = -2133.92268619
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.58921299 eV
energy without entropy = -382.64257896 energy(sigma->0) = -382.60700165
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.5872667E-02 (-0.5086211E-04)
number of electron 184.0000006 magnetization
augmentation part 6.1227825 magnetization
Broyden mixing:
rms(total) = 0.61297E-02 rms(broyden)= 0.61240E-02
rms(prec ) = 0.72278E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4520
5.6190 2.6099 2.6099 1.3823 1.3823 1.0847 1.0091 1.0091 0.6852 0.6852
0.7142 0.7142 0.3958 0.4264
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15287.90570890
-Hartree energ DENC = -21645.47390128
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18766098
PAW double counting = 18926.19527287 -18781.68348737
entropy T*S EENTRO = 0.05305593
eigenvalues EBANDS = -2132.02110128
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.59508566 eV
energy without entropy = -382.64814158 energy(sigma->0) = -382.61277097
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.7482553E-02 (-0.4892160E-04)
number of electron 184.0000006 magnetization
augmentation part 6.1225900 magnetization
Broyden mixing:
rms(total) = 0.39695E-02 rms(broyden)= 0.39642E-02
rms(prec ) = 0.48027E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5698
6.6756 3.2509 2.3391 2.3391 1.2071 1.2071 1.0354 1.0354 0.6859 0.6859
0.8229 0.7279 0.7279 0.4036 0.4036
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15287.90570890
-Hartree energ DENC = -21646.66210709
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18229827
PAW double counting = 18935.39072757 -18790.87908939
entropy T*S EENTRO = 0.05308836
eigenvalues EBANDS = -2130.83490042
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.60256821 eV
energy without entropy = -382.65565657 energy(sigma->0) = -382.62026433
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.5495098E-02 (-0.4028783E-04)
number of electron 184.0000006 magnetization
augmentation part 6.1221450 magnetization
Broyden mixing:
rms(total) = 0.32477E-02 rms(broyden)= 0.32308E-02
rms(prec ) = 0.36625E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5500
6.9349 3.4203 2.3208 2.3208 1.2108 1.2108 1.0163 1.0163 0.7886 0.7886
0.6838 0.6838 0.8702 0.7295 0.4020 0.4020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15287.90570890
-Hartree energ DENC = -21647.61300258
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17310619
PAW double counting = 18939.50722277 -18794.99481508
entropy T*S EENTRO = 0.05273111
eigenvalues EBANDS = -2129.88072022
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.60806331 eV
energy without entropy = -382.66079442 energy(sigma->0) = -382.62564034
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.1390387E-02 (-0.5172984E-05)
number of electron 184.0000006 magnetization
augmentation part 6.1221866 magnetization
Broyden mixing:
rms(total) = 0.15848E-02 rms(broyden)= 0.15831E-02
rms(prec ) = 0.19057E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6121
7.3678 3.7305 2.2083 2.2083 1.7202 1.3757 1.1446 1.1446 0.9921 0.9921
0.6851 0.6851 0.7690 0.7890 0.7890 0.4022 0.4022
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15287.90570890
-Hartree energ DENC = -21647.81873260
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17203995
PAW double counting = 18939.96262576 -18795.45047414
entropy T*S EENTRO = 0.05285221
eigenvalues EBANDS = -2129.67517938
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.60945369 eV
energy without entropy = -382.66230590 energy(sigma->0) = -382.62707110
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.2195124E-02 (-0.1301794E-04)
number of electron 184.0000006 magnetization
augmentation part 6.1221548 magnetization
Broyden mixing:
rms(total) = 0.98064E-03 rms(broyden)= 0.97899E-03
rms(prec ) = 0.11901E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6210
7.6376 4.0884 2.4405 2.4405 1.6268 1.4766 1.0468 1.0468 1.0140 1.0140
0.6852 0.6852 0.8782 0.7878 0.7878 0.7184 0.4021 0.4021
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15287.90570890
-Hartree energ DENC = -21647.98025990
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16716533
PAW double counting = 18939.09922569 -18794.58699830
entropy T*S EENTRO = 0.05275810
eigenvalues EBANDS = -2129.51095424
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.61164882 eV
energy without entropy = -382.66440691 energy(sigma->0) = -382.62923485
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 246
total energy-change (2. order) :-0.6580586E-03 (-0.2092046E-05)
number of electron 184.0000006 magnetization
augmentation part 6.1221757 magnetization
Broyden mixing:
rms(total) = 0.70005E-03 rms(broyden)= 0.69904E-03
rms(prec ) = 0.82767E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6490
7.8727 4.3937 2.5697 2.5697 1.7256 1.2504 1.2504 1.2630 1.0181 1.0181
1.0891 0.6857 0.6857 0.7902 0.7902 0.8301 0.7248 0.4021 0.4021
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15287.90570890
-Hartree energ DENC = -21648.04476659
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16612564
PAW double counting = 18939.02067867 -18794.50842898
entropy T*S EENTRO = 0.05280716
eigenvalues EBANDS = -2129.44613728
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.61230688 eV
energy without entropy = -382.66511404 energy(sigma->0) = -382.62990926
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.4365642E-03 (-0.1698237E-05)
number of electron 184.0000006 magnetization
augmentation part 6.1221314 magnetization
Broyden mixing:
rms(total) = 0.39961E-03 rms(broyden)= 0.39944E-03
rms(prec ) = 0.50712E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6848
8.0630 4.8886 2.5908 2.5908 1.6524 1.6524 1.2667 1.2667 1.3098 1.0923
1.0923 0.6855 0.6855 0.8702 0.8702 0.7986 0.7986 0.7169 0.4021 0.4021
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15287.90570890
-Hartree energ DENC = -21648.09645631
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16602917
PAW double counting = 18938.93695990 -18794.42476153
entropy T*S EENTRO = 0.05280656
eigenvalues EBANDS = -2129.39473573
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.61274344 eV
energy without entropy = -382.66555000 energy(sigma->0) = -382.63034563
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3217350E-03 (-0.9902160E-06)
number of electron 184.0000006 magnetization
augmentation part 6.1221192 magnetization
Broyden mixing:
rms(total) = 0.35913E-03 rms(broyden)= 0.35895E-03
rms(prec ) = 0.42012E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7114
8.2994 5.2925 2.6739 2.6739 2.0187 2.0187 1.2009 1.2009 1.0498 1.0498
0.6854 0.6854 1.0497 1.0497 0.9471 0.9471 0.7934 0.7934 0.7061 0.4021
0.4021
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15287.90570890
-Hartree energ DENC = -21648.12870860
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16589038
PAW double counting = 18938.75585973 -18794.24372223
entropy T*S EENTRO = 0.05280701
eigenvalues EBANDS = -2129.36260598
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.61306518 eV
energy without entropy = -382.66587219 energy(sigma->0) = -382.63066751
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1327415E-03 (-0.4230202E-06)
number of electron 184.0000006 magnetization
augmentation part 6.1221448 magnetization
Broyden mixing:
rms(total) = 0.22024E-03 rms(broyden)= 0.21976E-03
rms(prec ) = 0.26806E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7174
8.3819 5.4441 3.1562 2.5386 2.1402 1.4224 1.4224 1.3059 1.3059 1.1908
1.1908 0.9866 0.9866 0.6854 0.6854 0.9219 0.9219 0.7869 0.7869 0.7179
0.4021 0.4021
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15287.90570890
-Hartree energ DENC = -21648.15180912
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16584344
PAW double counting = 18938.45289677 -18793.94070378
entropy T*S EENTRO = 0.05282679
eigenvalues EBANDS = -2129.33966652
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.61319792 eV
energy without entropy = -382.66602471 energy(sigma->0) = -382.63080685
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.7795102E-04 (-0.3157814E-06)
number of electron 184.0000006 magnetization
augmentation part 6.1221463 magnetization
Broyden mixing:
rms(total) = 0.18073E-03 rms(broyden)= 0.18054E-03
rms(prec ) = 0.20884E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7468
8.5830 5.7783 3.2708 2.5726 2.2097 1.8030 1.8030 1.2810 1.2810 1.1492
1.0853 1.0853 1.0606 1.0606 0.6854 0.6854 0.8091 0.8091 0.8194 0.8194
0.7204 0.4021 0.4021
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15287.90570890
-Hartree energ DENC = -21648.16173129
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16586196
PAW double counting = 18938.17768053 -18793.66546792
entropy T*S EENTRO = 0.05282199
eigenvalues EBANDS = -2129.32985564
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.61327587 eV
energy without entropy = -382.66609786 energy(sigma->0) = -382.63088320
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.4823904E-04 (-0.1494039E-06)
number of electron 184.0000006 magnetization
augmentation part 6.1221439 magnetization
Broyden mixing:
rms(total) = 0.14026E-03 rms(broyden)= 0.14020E-03
rms(prec ) = 0.15879E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7228
8.6260 5.9542 3.3887 2.4124 2.4124 1.3447 1.3447 1.6133 1.5092 1.2354
1.2354 1.1186 1.0299 1.0299 0.6854 0.6854 0.9145 0.8550 0.8550 0.7874
0.7874 0.7172 0.4021 0.4021
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15287.90570890
-Hartree energ DENC = -21648.17296055
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16583773
PAW double counting = 18938.29751381 -18793.78535467
entropy T*S EENTRO = 0.05281873
eigenvalues EBANDS = -2129.31859367
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.61332411 eV
energy without entropy = -382.66614284 energy(sigma->0) = -382.63093035
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1433595E-04 (-0.7435632E-07)
number of electron 184.0000006 magnetization
augmentation part 6.1221406 magnetization
Broyden mixing:
rms(total) = 0.67529E-04 rms(broyden)= 0.67423E-04
rms(prec ) = 0.85276E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7710
8.6546 6.2725 3.7950 2.5884 2.5884 1.3345 1.3345 1.5746 1.5746 1.5709
1.2626 1.2626 1.1392 1.1392 0.9953 0.9953 0.6854 0.6854 0.8527 0.8527
0.7964 0.7964 0.7182 0.4021 0.4021
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15287.90570890
-Hartree energ DENC = -21648.17970056
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16595498
PAW double counting = 18938.37006297 -18793.85791244
entropy T*S EENTRO = 0.05282058
eigenvalues EBANDS = -2129.31197848
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.61333844 eV
energy without entropy = -382.66615902 energy(sigma->0) = -382.63094530
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.2476015E-04 (-0.8124809E-07)
number of electron 184.0000006 magnetization
augmentation part 6.1221445 magnetization
Broyden mixing:
rms(total) = 0.44934E-04 rms(broyden)= 0.44916E-04
rms(prec ) = 0.54188E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8060
8.8109 6.8088 4.4378 2.7280 2.5307 1.8933 1.8933 1.3555 1.3555 1.2633
1.2633 1.1355 1.1355 1.1638 1.0091 1.0091 0.6854 0.6854 0.9455 0.8661
0.8661 0.7963 0.7963 0.7175 0.4021 0.4021
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15287.90570890
-Hartree energ DENC = -21648.18503594
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16589010
PAW double counting = 18938.35533961 -18793.84316502
entropy T*S EENTRO = 0.05282111
eigenvalues EBANDS = -2129.30662757
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.61336320 eV
energy without entropy = -382.66618431 energy(sigma->0) = -382.63097024
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.8114062E-05 (-0.4026740E-07)
number of electron 184.0000006 magnetization
augmentation part 6.1221445 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15287.90570890
-Hartree energ DENC = -21648.18856961
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16590046
PAW double counting = 18938.38467655 -18793.87249673
entropy T*S EENTRO = 0.05282037
eigenvalues EBANDS = -2129.30311686
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.61337132 eV
energy without entropy = -382.66619169 energy(sigma->0) = -382.63097811
--------------------------------------------------------------------------------------------------------
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 -57.5042 2 -57.3700 3 -57.9238 4 -57.6724 5 -57.5370
6 -58.0978 7 -92.9707 8 -93.4557 9 -92.9359 10 -92.8090
11 -92.7692 12 -93.1386 13 -93.6530 14 -93.1622 15 -92.8231
16 -92.8043 17 -79.2997 18 -79.5742 19 -80.3822 20 -80.1907
21 -79.5981 22 -79.8585 23 -80.5268 24 -80.3201 25 -71.9130
26 -72.2593 27 -72.1349 28 -71.9801 29 -72.2052 30 -72.3317
31 -41.6415 32 -41.5384 33 -43.3607 34 -41.1696 35 -41.1301
36 -41.2334 37 -41.7240 38 -41.7558 39 -41.6901 40 -44.7123
41 -44.6522 42 -39.5948 43 -39.7395 44 -39.7346 45 -39.9561
46 -39.6019 47 -39.7783 48 -42.9230 49 -42.9565 50 -42.1458
51 -42.7239 52 -41.8771 53 -41.7608 54 -43.6232 55 -41.4086
56 -41.3045 57 -41.4049 58 -41.8650 59 -41.8861 60 -41.8164
61 -44.8468 62 -44.7702 63 -39.8686 64 -39.8484 65 -39.8378
66 -39.7714 67 -39.7594 68 -39.7975 69 -42.9470 70 -42.9474
71 -43.0488 72 -43.0703
E-fermi : -5.2173 XC(G=0): -1.0213 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0973 2.00000
2 -24.9600 2.00000
3 -24.5614 2.00000
4 -24.4049 2.00000
5 -24.2244 2.00000
6 -23.9783 2.00000
7 -23.6922 2.00000
8 -23.4456 2.00000
9 -20.5407 2.00000
10 -20.5041 2.00000
11 -20.3646 2.00000
12 -20.2241 2.00000
13 -19.5712 2.00000
14 -19.3610 2.00000
15 -17.4008 2.00000
16 -17.1785 2.00000
17 -16.9193 2.00000
18 -16.6476 2.00000
19 -16.4057 2.00000
20 -16.2242 2.00000
21 -13.7524 2.00000
22 -13.5336 2.00000
23 -13.4328 2.00000
24 -13.1441 2.00000
25 -12.7792 2.00000
26 -12.7558 2.00000
27 -12.5733 2.00000
28 -12.4597 2.00000
29 -12.2984 2.00000
30 -12.0381 2.00000
31 -11.7557 2.00000
32 -11.4961 2.00000
33 -11.4523 2.00000
34 -11.3706 2.00000
35 -11.3324 2.00000
36 -10.9745 2.00000
37 -10.5700 2.00000
38 -10.4380 2.00000
39 -10.3873 2.00000
40 -10.1273 2.00000
41 -10.0825 2.00000
42 -9.9160 2.00000
43 -9.8785 2.00000
44 -9.7916 2.00000
45 -9.7361 2.00000
46 -9.6495 2.00000
47 -9.5741 2.00000
48 -9.5532 2.00000
49 -9.4981 2.00000
50 -9.3547 2.00000
51 -9.2571 2.00000
52 -9.1557 2.00000
53 -9.0678 2.00000
54 -9.0518 2.00000
55 -8.9805 2.00000
56 -8.8672 2.00000
57 -8.8624 2.00000
58 -8.6684 2.00000
59 -8.6062 2.00000
60 -8.5474 2.00000
61 -8.4958 2.00000
62 -8.2800 2.00000
63 -8.2116 2.00000
64 -8.1654 2.00000
65 -8.0730 2.00000
66 -8.0055 2.00000
67 -7.9364 2.00000
68 -7.8551 2.00000
69 -7.7805 2.00000
70 -7.7337 2.00000
71 -7.5262 2.00000
72 -7.4735 2.00000
73 -7.4053 2.00000
74 -7.3141 2.00000
75 -7.1970 2.00000
76 -7.1300 2.00000
77 -7.0773 2.00000
78 -6.9652 2.00000
79 -6.9046 2.00000
80 -6.8320 2.00000
81 -6.8099 2.00000
82 -6.6508 2.00000
83 -6.5967 2.00000
84 -6.4611 2.00000
85 -6.1138 2.00000
86 -6.0013 2.00000
87 -5.8635 2.00005
88 -5.7047 2.00305
89 -5.4500 2.06966
90 -5.4260 2.05817
91 -5.3830 1.99403
92 -5.3455 1.87503
93 -0.8493 -0.00000
94 -0.7270 -0.00000
95 -0.4336 -0.00000
96 -0.2915 -0.00000
97 -0.2142 -0.00000
98 -0.1198 -0.00000
99 -0.0631 -0.00000
100 -0.0065 -0.00000
101 0.1521 0.00000
102 0.1877 0.00000
103 0.2429 0.00000
104 0.3349 0.00000
105 0.3833 0.00000
106 0.4126 0.00000
107 0.5076 0.00000
108 0.5285 0.00000
109 0.5470 0.00000
110 0.6043 0.00000
111 0.6355 0.00000
112 0.6772 0.00000
113 0.6983 0.00000
114 0.7160 0.00000
115 0.7732 0.00000
116 0.7962 0.00000
117 0.8074 0.00000
118 0.8305 0.00000
119 0.8476 0.00000
120 0.8918 0.00000
121 0.9053 0.00000
122 0.9263 0.00000
123 0.9815 0.00000
124 1.0276 0.00000
125 1.0674 0.00000
126 1.0871 0.00000
127 1.1106 0.00000
128 1.1226 0.00000
129 1.1501 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
10.175 13.530 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.530 17.991 0.002 0.004 -0.002 -0.005 -0.013 0.005
0.001 0.002 -4.312 0.001 -0.003 8.438 -0.003 0.005
0.003 0.004 0.001 -4.309 0.001 -0.003 8.433 -0.002
-0.001 -0.002 -0.003 0.001 -4.306 0.005 -0.002 8.426
-0.004 -0.005 8.438 -0.003 0.005 -18.645 0.005 -0.010
-0.010 -0.013 -0.003 8.433 -0.002 0.005 -18.637 0.003
0.004 0.005 0.005 -0.002 8.426 -0.010 0.003 -18.623
total augmentation occupancy for first ion, spin component: 1
7.263 -3.079 0.097 0.197 -0.036 0.015 0.031 -0.006
-3.079 1.333 -0.074 -0.156 0.037 -0.008 -0.017 0.004
0.097 -0.074 1.590 -0.001 -0.006 0.137 -0.003 0.005
0.197 -0.156 -0.001 1.587 0.002 -0.003 0.131 -0.002
-0.036 0.037 -0.006 0.002 1.607 0.005 -0.002 0.125
0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001
0.031 -0.017 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.006 0.004 0.005 -0.002 0.125 0.001 -0.000 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 4682.28568 4684.33824 5921.26913 651.73790 -499.00392 1155.68215
Hartree 6653.03907 6805.73122 8189.41986 593.22120 -431.99314 1138.08388
E(xc) -723.53958 -723.99639 -723.89303 0.10754 -0.34475 -0.16119
Local -13321.75333-13480.88388-16083.82019 -1245.81984 911.18696 -2299.23776
n-local -64.46632 -60.89790 -61.60584 -1.62871 1.33208 -2.27119
augment 10.73273 10.15129 9.85178 -0.17541 1.32151 0.02921
Kinetic 2745.18251 2740.34243 2722.80964 5.06748 17.64033 10.16599
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -5.7564904 -12.4522394 -13.2059095 2.5101524 0.1390691 2.2911018
in kB -1.0247687 -2.2167440 -2.3509121 0.4468566 0.0247570 0.4078613
external PRESSURE = -1.8641416 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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0.646E+02 0.185E+03 0.279E+02 -.643E+02 -.182E+03 -.276E+02 -.354E+00 -.305E+01 -.317E+00 0.534E-04 -.111E-04 -.529E-05
0.160E+03 0.112E+03 0.255E+02 -.158E+03 -.110E+03 -.252E+02 -.171E+01 -.262E+01 -.250E+00 0.340E-04 0.148E-04 0.129E-04
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0.635E+02 -.747E+02 -.127E+03 -.607E+02 0.758E+02 0.127E+03 -.342E+01 -.196E+01 -.351E+00 -.135E-04 0.347E-05 -.499E-04
0.511E+02 -.152E+03 -.610E+02 -.491E+02 0.151E+03 0.598E+02 -.196E+01 0.168E+01 0.116E+01 -.413E-05 -.123E-03 0.579E-04
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0.962E+02 -.607E+02 -.112E+03 -.103E+03 0.586E+02 0.130E+03 0.699E+01 0.216E+01 -.181E+02 0.597E-04 0.503E-05 -.613E-04
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0.243E+03 -.228E+03 -.528E+02 -.227E+03 0.261E+03 0.445E+02 -.159E+02 -.332E+02 0.828E+01 0.574E-04 -.351E-05 0.902E-04
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0.458E+02 0.278E+02 -.721E+02 -.474E+02 -.305E+02 0.763E+02 0.161E+01 0.269E+01 -.422E+01 -.423E-05 -.178E-05 0.199E-04
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0.511E+02 0.586E+02 0.414E+02 -.550E+02 -.603E+02 -.447E+02 0.386E+01 0.170E+01 0.328E+01 0.147E-04 -.509E-05 -.604E-06
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0.663E+02 -.595E+02 0.936E+02 -.710E+02 0.634E+02 -.993E+02 0.464E+01 -.393E+01 0.568E+01 -.128E-04 0.313E-05 -.278E-04
0.115E+03 0.600E+00 -.449E+02 -.122E+03 -.252E+01 0.483E+02 0.739E+01 0.190E+01 -.336E+01 0.248E-04 0.382E-05 0.120E-04
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0.116E+02 -.632E+02 -.298E+02 -.116E+02 0.655E+02 0.316E+02 0.279E-01 -.239E+01 -.187E+01 0.227E-04 0.285E-05 -.556E-05
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0.284E+02 0.608E+02 -.305E+01 -.302E+02 -.628E+02 0.197E+01 0.189E+01 0.202E+01 0.125E+01 0.471E-05 -.149E-04 -.148E-04
-.144E+02 0.435E+02 -.337E+02 0.168E+02 -.449E+02 0.348E+02 -.248E+01 0.140E+01 -.118E+01 0.490E-05 -.247E-05 -.229E-04
0.872E+02 -.199E+02 -.265E+02 -.938E+02 0.221E+02 0.253E+02 0.668E+01 -.231E+01 0.121E+01 -.120E-04 0.120E-04 0.921E-06
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-.369E+02 -.600E+02 0.832E+02 0.399E+02 0.664E+02 -.867E+02 -.307E+01 -.644E+01 0.369E+01 -.158E-05 -.120E-04 -.107E-04
0.102E+02 -.116E+02 -.853E+02 -.102E+02 0.112E+02 0.902E+02 0.265E+00 0.447E+00 -.526E+01 -.595E-05 0.130E-04 -.140E-04
0.298E+02 0.317E+02 -.383E+01 -.321E+02 -.355E+02 0.252E+01 0.144E+01 0.442E+01 0.184E+01 -.328E-05 0.151E-04 -.121E-04
0.453E+02 -.609E+02 -.539E+01 -.484E+02 0.646E+02 0.380E+01 0.299E+01 -.402E+01 0.175E+01 0.556E-06 -.149E-04 -.307E-05
0.108E+02 -.826E+02 0.142E+02 -.110E+02 0.874E+02 -.164E+02 0.189E+00 -.491E+01 0.212E+01 -.384E-05 -.269E-04 0.954E-05
0.365E+01 -.369E+02 -.733E+02 -.342E+01 0.374E+02 0.786E+02 -.210E+00 -.586E+00 -.533E+01 -.231E-05 -.216E-04 0.351E-04
0.616E+02 -.164E+02 0.402E+00 -.663E+02 0.140E+02 -.152E+01 0.477E+01 0.229E+01 0.110E+01 -.908E-05 -.303E-04 0.598E-05
-.345E+02 -.891E+02 0.881E+02 0.363E+02 0.954E+02 -.932E+02 -.189E+01 -.627E+01 0.510E+01 0.275E-05 -.129E-04 -.333E-04
-.371E+02 -.897E+02 -.729E+02 0.373E+02 0.956E+02 0.788E+02 -.223E+00 -.589E+01 -.587E+01 -.941E-05 -.330E-04 0.129E-04
-.481E+02 0.152E+02 0.525E+02 0.487E+02 -.154E+02 -.554E+02 -.679E+00 0.125E+00 0.294E+01 0.289E-05 -.633E-05 0.214E-05
-.736E+02 0.268E+02 -.190E+02 0.761E+02 -.277E+02 0.207E+02 -.245E+01 0.812E+00 -.172E+01 0.272E-05 -.930E-05 -.286E-04
0.352E+02 0.471E+02 0.129E+01 -.378E+02 -.484E+02 -.318E+00 0.263E+01 0.133E+01 -.973E+00 0.127E-04 0.248E-05 -.962E-05
0.447E+01 0.272E+01 0.545E+02 -.499E+01 -.102E+01 -.568E+02 0.541E+00 -.177E+01 0.245E+01 0.129E-04 -.923E-05 0.202E-04
0.311E+02 -.128E+01 -.317E+02 -.334E+02 0.335E+01 0.320E+02 0.233E+01 -.204E+01 -.288E+00 -.612E-05 0.638E-05 -.353E-04
0.159E+02 0.596E+02 -.257E+02 -.169E+02 -.624E+02 0.260E+02 0.111E+01 0.284E+01 -.371E+00 -.131E-05 -.671E-05 -.431E-04
-.295E+02 -.569E+02 -.572E+02 0.307E+02 0.636E+02 0.589E+02 -.117E+01 -.684E+01 -.174E+01 0.104E-04 0.518E-04 -.116E-04
-.777E+02 0.579E+02 -.465E+02 0.833E+02 -.619E+02 0.480E+02 -.564E+01 0.411E+01 -.159E+01 0.468E-04 -.259E-04 -.229E-04
-.719E+02 0.120E+02 0.651E+02 0.771E+02 -.104E+02 -.699E+02 -.519E+01 -.158E+01 0.475E+01 -.239E-04 0.206E-04 0.401E-04
-.365E+02 0.842E+02 -.325E+02 0.385E+02 -.897E+02 0.368E+02 -.198E+01 0.541E+01 -.432E+01 -.144E-04 0.565E-04 -.106E-04
-----------------------------------------------------------------------------------------------
0.305E+02 -.513E+02 -.327E+02 0.711E-14 -.227E-12 -.384E-12 -.305E+02 0.513E+02 0.327E+02 0.467E-03 -.295E-03 -.144E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.66652 10.51156 5.06356 -0.062161 0.004294 -0.022067
8.22771 7.90536 4.33532 -0.011501 -0.003692 -0.005720
4.32246 9.08786 3.58319 -0.004815 -0.015073 -0.005624
19.31432 12.84701 7.12762 0.211144 0.039425 0.103489
16.58015 11.70716 7.46834 -0.590661 -0.794960 -0.434027
17.64412 15.54192 7.12020 0.072814 -0.048636 -0.025421
8.27780 9.76917 4.43484 0.024340 0.032536 0.049778
5.26966 10.68152 3.84982 -0.015715 -0.000989 0.005668
11.00513 10.75690 5.56503 -0.273281 -0.053487 -0.078951
13.53233 9.39908 5.39213 0.375015 0.992461 0.585947
11.43634 8.39730 7.46146 -0.045234 -0.229594 -0.228896
18.14365 11.57951 6.51134 -0.192349 -0.126796 -0.383841
19.10046 14.56161 6.44275 0.071567 -0.071668 0.014413
18.87612 8.46249 6.35827 0.098088 -0.097773 -0.211862
16.91887 6.44297 5.30226 -0.148246 0.065989 -0.205797
16.76635 7.36103 8.23136 0.014266 -0.140251 -0.125354
8.65872 10.41933 2.96364 0.009512 -0.021121 -0.013865
9.45432 10.19921 5.51068 -0.150228 0.036944 0.041639
6.00438 11.20993 2.43887 -0.009772 -0.015902 0.028347
4.20657 11.89672 4.26159 -0.007442 0.052518 -0.010678
17.81972 11.72333 4.88183 0.034187 0.003815 0.212131
18.62242 10.02844 6.76448 0.221010 0.104183 0.123507
18.95301 14.32069 4.79113 0.061202 0.075325 0.014397
20.51328 15.40743 6.67153 0.018590 0.217692 -0.032155
11.99599 9.45063 6.17506 -0.307690 -0.127264 -0.087391
10.57667 9.16251 8.74451 -0.030366 0.065412 -0.037491
13.79494 11.16341 5.22105 2.445849 -1.025420 -0.345918
17.50102 7.42959 6.62358 0.085652 0.186772 0.241166
17.83495 7.73496 9.51791 0.157617 0.047075 0.132809
17.95751 5.18717 4.72749 -0.012359 0.031689 0.018800
6.32043 9.93961 5.94157 -0.007488 0.004408 -0.000908
6.90835 11.52775 5.42460 -0.001544 -0.023814 -0.011961
7.89941 10.83541 2.50570 -0.021143 0.008386 -0.018866
8.07099 7.44330 5.32082 -0.005756 -0.000532 0.020827
9.17815 7.52289 3.93399 0.009661 0.004901 -0.006962
7.42438 7.56710 3.66375 -0.010012 -0.020436 -0.012878
3.52654 9.21371 2.83333 -0.004492 -0.003426 -0.007774
3.85481 8.73599 4.51707 0.007986 0.012535 -0.012786
4.99077 8.28767 3.23062 -0.003573 0.002350 -0.003510
5.44353 11.66141 1.78923 -0.014508 0.017333 -0.021454
3.35550 11.64698 4.64946 -0.038151 -0.019898 0.017949
11.49009 11.14842 4.21834 -0.260679 -0.026266 -0.047012
11.00394 11.93181 6.49748 0.039569 -0.088971 -0.049139
14.41412 8.55488 6.29337 -0.037522 0.240581 -0.266877
13.70224 8.91355 4.00644 -0.211456 -0.260413 -0.245862
10.49610 7.39813 6.85600 0.050644 0.037757 0.172822
12.64679 7.72768 8.03221 -0.087861 0.059512 -0.031352
9.63322 9.50350 8.56643 0.019308 -0.020795 0.013968
11.05869 9.78238 9.39252 0.013168 -0.024732 -0.005379
14.81029 11.29764 4.86084 -1.876152 0.310210 0.670494
13.68356 11.61128 6.14051 0.431177 0.088558 -0.187929
19.06132 12.83894 8.20434 0.425898 0.130782 0.002179
20.34798 12.50287 6.96420 0.098426 0.232601 0.153253
18.20439 12.51744 4.45283 -0.086367 -0.022140 0.154844
16.54317 11.61933 8.57178 0.250752 0.089465 -0.403328
16.24832 10.71960 7.03525 -0.839597 0.671576 0.528565
15.95369 12.54177 7.10551 -0.083051 -0.323505 0.158333
17.61900 16.55185 6.67870 0.024935 -0.035191 0.000685
17.70277 15.65826 8.21380 0.018107 -0.008999 0.001740
16.67796 15.06533 6.89300 0.061737 -0.041253 -0.015075
19.17471 15.06948 4.21499 -0.011465 0.004171 -0.022854
20.51064 16.08760 7.36115 0.043482 0.067561 0.002989
19.20855 8.36975 4.89471 -0.013798 -0.046475 0.130143
20.05024 8.05917 7.17933 0.027471 -0.119218 0.000061
15.66195 5.80586 5.79290 0.028703 -0.000394 0.001316
16.66841 7.30800 4.10642 0.018140 -0.068815 0.083164
15.66386 8.35244 8.36312 -0.027320 0.025057 -0.034634
16.24472 5.96946 8.39935 0.032189 0.056335 -0.006841
18.01141 8.70960 9.75450 0.002888 -0.090919 0.005285
18.64439 7.15588 9.73255 -0.042300 0.053830 -0.020176
18.69877 5.41390 4.07008 0.029016 0.015798 -0.042566
18.24668 4.43262 5.34349 0.011946 -0.071020 0.040473
-----------------------------------------------------------------------------------
total drift: 0.019991 -0.016322 0.018888
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -382.6133713177 eV
energy without entropy= -382.6661916864 energy(sigma->0) = -382.63097811
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.672 1.494 0.013 2.179
2 0.672 1.505 0.017 2.195
3 0.672 1.504 0.017 2.192
4 0.674 1.508 0.013 2.196
5 0.670 1.502 0.017 2.189
6 0.671 1.500 0.017 2.188
7 0.668 0.963 0.335 1.966
8 0.673 0.960 0.318 1.951
9 0.680 0.962 0.269 1.910
10 0.684 0.975 0.225 1.884
11 0.678 0.978 0.234 1.891
12 0.669 0.980 0.351 2.000
13 0.672 0.958 0.318 1.949
14 0.673 0.964 0.276 1.913
15 0.679 0.981 0.237 1.897
16 0.680 0.980 0.236 1.896
17 1.244 2.950 0.010 4.204
18 1.237 2.972 0.005 4.214
19 1.242 2.953 0.010 4.205
20 1.245 2.946 0.010 4.201
21 1.243 2.944 0.010 4.197
22 1.233 2.986 0.004 4.223
23 1.242 2.951 0.010 4.204
24 1.246 2.945 0.011 4.202
25 0.974 2.204 0.006 3.184
26 0.964 2.232 0.014 3.211
27 0.985 2.148 0.015 3.148
28 0.975 2.192 0.006 3.173
29 0.961 2.243 0.014 3.217
30 0.965 2.233 0.014 3.212
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.160
33 0.148 0.006 0.000 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.164
38 0.161 0.002 0.000 0.163
39 0.161 0.002 0.000 0.163
40 0.154 0.006 0.000 0.160
41 0.155 0.006 0.000 0.162
42 0.151 0.001 0.000 0.152
43 0.151 0.001 0.000 0.152
44 0.149 0.001 0.000 0.149
45 0.153 0.001 0.000 0.153
46 0.151 0.001 0.000 0.152
47 0.151 0.001 0.000 0.151
48 0.160 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.146 0.003 0.000 0.149
51 0.160 0.004 0.000 0.164
52 0.159 0.002 0.000 0.161
53 0.158 0.002 0.000 0.161
54 0.148 0.006 0.000 0.154
55 0.159 0.002 0.000 0.161
56 0.156 0.002 0.000 0.159
57 0.161 0.002 0.000 0.163
58 0.161 0.002 0.000 0.163
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.151 0.001 0.000 0.152
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 0.151
67 0.152 0.001 0.000 0.153
68 0.151 0.001 0.000 0.152
69 0.160 0.004 0.000 0.165
70 0.161 0.004 0.000 0.165
71 0.161 0.004 0.000 0.165
72 0.162 0.004 0.000 0.166
--------------------------------------------------
tot 33.10 55.72 3.04 91.87
total amount of memory used by VASP MPI-rank0 563003. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7971. 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): 710.163
User time (sec): 630.960
System time (sec): 79.203
Elapsed time (sec): 710.452
Maximum memory used (kb): 1302684.
Average memory used (kb): N/A
Minor page faults: 388099
Major page faults: 0
Voluntary context switches: 12602