./iterations/neb0_image03_iter2_OUTCAR.out output for 42: 3.3A-->1.3A 712(amd-3) Si-CH3H...HO-Si two dimer closed (TSS for CH3...OH)
Status:
running
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.28 23:33:04
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 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
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 0.362 0.556 0.413- 31 1.10 32 1.10 8 1.86 7 1.88
2 0.358 0.444 0.559- 34 1.10 36 1.10 35 1.10 7 1.87
3 0.455 0.487 0.394- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.629 0.636 0.350- 52 1.10 53 1.11 13 1.86 12 1.88
5 0.597 0.542 0.502- 57 1.10 56 1.10 55 1.10 12 1.87
6 0.641 0.742 0.503- 60 1.10 59 1.10 58 1.10 13 1.87
7 0.339 0.530 0.524- 18 1.65 17 1.66 2 1.87 1 1.88
8 0.424 0.567 0.409- 20 1.66 19 1.69 1 1.86 3 1.87
9 0.233 0.532 0.558- 43 1.49 42 1.49 18 1.64 25 1.75
10 0.191 0.446 0.700- 45 1.49 44 1.49 27 1.73 25 1.75
11 0.214 0.387 0.517- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.586 0.574 0.387- 22 1.64 21 1.67 5 1.87 4 1.88
13 0.623 0.725 0.386- 24 1.66 23 1.68 4 1.86 6 1.87
14 0.580 0.449 0.247- 64 1.49 63 1.49 22 1.64 28 1.73
15 0.549 0.315 0.314- 66 1.49 65 1.49 30 1.72 28 1.76
16 0.647 0.346 0.315- 68 1.49 67 1.49 29 1.72 28 1.75
17 0.352 0.586 0.600- 33 0.98 7 1.66
18 0.284 0.528 0.517- 9 1.64 7 1.65
19 0.436 0.602 0.508- 40 0.97 8 1.69
20 0.437 0.618 0.326- 41 0.98 8 1.66
21 0.536 0.610 0.382- 54 0.99 12 1.67
22 0.587 0.509 0.320- 12 1.64 14 1.64
23 0.568 0.740 0.375- 61 0.97 13 1.68
24 0.651 0.774 0.316- 62 0.97 13 1.66
25 0.213 0.454 0.592- 9 1.75 10 1.75 11 1.76
26 0.208 0.408 0.407- 48 1.02 49 1.02 11 1.72
27 0.141 0.485 0.720- 50 1.02 51 1.02 10 1.73
28 0.593 0.371 0.290- 14 1.73 16 1.75 15 1.76
29 0.688 0.392 0.264- 69 1.02 70 1.02 16 1.72
30 0.525 0.271 0.227- 72 1.02 71 1.02 15 1.72
31 0.352 0.521 0.361- 1 1.10
32 0.346 0.605 0.396- 1 1.10
33 0.382 0.605 0.590- 17 0.98
34 0.349 0.406 0.509- 2 1.10
35 0.342 0.431 0.622- 2 1.10
36 0.394 0.443 0.569- 2 1.10
37 0.491 0.496 0.391- 3 1.10
38 0.445 0.463 0.331- 3 1.10
39 0.449 0.451 0.449- 3 1.10
40 0.467 0.617 0.514- 19 0.97
41 0.469 0.621 0.314- 20 0.98
42 0.231 0.577 0.639- 9 1.49
43 0.204 0.560 0.487- 9 1.49
44 0.184 0.373 0.714- 10 1.49
45 0.223 0.475 0.766- 10 1.49
46 0.257 0.350 0.523- 11 1.49
47 0.176 0.342 0.544- 11 1.49
48 0.235 0.422 0.371- 26 1.02
49 0.180 0.431 0.385- 26 1.02
50 0.140 0.535 0.735- 27 1.02
51 0.113 0.471 0.686- 27 1.02
52 0.662 0.618 0.369- 4 1.10
53 0.628 0.637 0.276- 4 1.11
54 0.538 0.659 0.377- 21 0.99
55 0.629 0.515 0.505- 5 1.10
56 0.571 0.506 0.522- 5 1.10
57 0.598 0.582 0.552- 5 1.10
58 0.636 0.795 0.522- 6 1.10
59 0.677 0.731 0.513- 6 1.10
60 0.622 0.711 0.551- 6 1.10
61 0.558 0.786 0.372- 23 0.97
62 0.669 0.810 0.341- 24 0.97
63 0.533 0.447 0.218- 14 1.49
64 0.609 0.465 0.170- 14 1.49
65 0.569 0.264 0.375- 15 1.49
66 0.512 0.353 0.357- 15 1.49
67 0.657 0.352 0.413- 16 1.49
68 0.651 0.274 0.287- 16 1.49
69 0.702 0.433 0.295- 29 1.02
70 0.691 0.395 0.197- 29 1.02
71 0.503 0.295 0.186- 30 1.02
72 0.543 0.236 0.193- 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)
0.361875130 0.556248390 0.413276680
0.357528710 0.444383730 0.558646630
0.454769730 0.486873070 0.394185340
0.628942160 0.636433990 0.349730580
0.596904380 0.541958520 0.502020160
0.641448230 0.741971650 0.503426930
0.338590300 0.529597060 0.523967040
0.423525630 0.567060450 0.408859260
0.233207350 0.532329890 0.558246080
0.191042480 0.445949060 0.699848990
0.214059900 0.386535460 0.517361060
0.585858800 0.573912430 0.387127180
0.623299760 0.724909120 0.386204550
0.580223370 0.449025800 0.247122810
0.549103490 0.314626990 0.313532240
0.647263200 0.345617030 0.315339440
0.351735430 0.586343240 0.599974880
0.283591100 0.527713580 0.517027440
0.436466690 0.602070730 0.507721480
0.436558100 0.618423340 0.325747410
0.535575900 0.609557580 0.381714200
0.586624470 0.509430330 0.320031220
0.568445780 0.739747010 0.374664020
0.651156130 0.774216790 0.316396490
0.213495100 0.454233940 0.592394600
0.207999960 0.407960640 0.407018030
0.140615250 0.484999200 0.719917740
0.592718780 0.370967750 0.290110170
0.688369530 0.391714320 0.264251170
0.525082610 0.271455190 0.226727160
0.351861010 0.520500110 0.360955980
0.346244280 0.604601950 0.396262730
0.381604400 0.604775980 0.590351540
0.348810880 0.405812500 0.509323350
0.341823360 0.430593680 0.622366870
0.393869330 0.443178140 0.568629200
0.490855860 0.496468140 0.391022690
0.445180380 0.462585120 0.331178010
0.448647860 0.451292620 0.448674200
0.467214600 0.616678080 0.513949680
0.468531230 0.621271960 0.314397750
0.231458760 0.576543350 0.638504230
0.204326370 0.560479250 0.486591840
0.184326350 0.372870560 0.714126210
0.222582430 0.475151340 0.765873810
0.257370170 0.350048210 0.523175020
0.176486050 0.341852460 0.543926530
0.234992840 0.422391340 0.370839920
0.179960870 0.431124870 0.384702410
0.139835440 0.534585850 0.735018460
0.112566510 0.471257210 0.686433060
0.662358230 0.618090670 0.368511090
0.628207660 0.637223070 0.276055940
0.537818950 0.658604730 0.376771000
0.629024100 0.515387970 0.504696270
0.570815440 0.506406800 0.522347440
0.597827710 0.582470420 0.551624400
0.636189520 0.794744860 0.521604690
0.677041680 0.730575730 0.512805450
0.622471920 0.711417660 0.551186610
0.558018190 0.785611140 0.371816150
0.668982250 0.809984300 0.341498100
0.532569530 0.447143430 0.218386470
0.609429780 0.465114420 0.169602790
0.569063380 0.263961160 0.374804740
0.512360160 0.352632990 0.356856780
0.656561060 0.351669070 0.412849300
0.651049010 0.274188950 0.287283690
0.701544270 0.432607260 0.294532460
0.691313960 0.394782040 0.196878970
0.503027770 0.294874020 0.185728210
0.542621380 0.236116520 0.192816600
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)
0.36187513 0.55624839 0.41327668
0.35752871 0.44438373 0.55864663
0.45476973 0.48687307 0.39418534
0.62894216 0.63643399 0.34973058
0.59690438 0.54195852 0.50202016
0.64144823 0.74197165 0.50342693
0.33859030 0.52959706 0.52396704
0.42352563 0.56706045 0.40885926
0.23320735 0.53232989 0.55824608
0.19104248 0.44594906 0.69984899
0.21405990 0.38653546 0.51736106
0.58585880 0.57391243 0.38712718
0.62329976 0.72490912 0.38620455
0.58022337 0.44902580 0.24712281
0.54910349 0.31462699 0.31353224
0.64726320 0.34561703 0.31533944
0.35173543 0.58634324 0.59997488
0.28359110 0.52771358 0.51702744
0.43646669 0.60207073 0.50772148
0.43655810 0.61842334 0.32574741
0.53557590 0.60955758 0.38171420
0.58662447 0.50943033 0.32003122
0.56844578 0.73974701 0.37466402
0.65115613 0.77421679 0.31639649
0.21349510 0.45423394 0.59239460
0.20799996 0.40796064 0.40701803
0.14061525 0.48499920 0.71991774
0.59271878 0.37096775 0.29011017
0.68836953 0.39171432 0.26425117
0.52508261 0.27145519 0.22672716
0.35186101 0.52050011 0.36095598
0.34624428 0.60460195 0.39626273
0.38160440 0.60477598 0.59035154
0.34881088 0.40581250 0.50932335
0.34182336 0.43059368 0.62236687
0.39386933 0.44317814 0.56862920
0.49085586 0.49646814 0.39102269
0.44518038 0.46258512 0.33117801
0.44864786 0.45129262 0.44867420
0.46721460 0.61667808 0.51394968
0.46853123 0.62127196 0.31439775
0.23145876 0.57654335 0.63850423
0.20432637 0.56047925 0.48659184
0.18432635 0.37287056 0.71412621
0.22258243 0.47515134 0.76587381
0.25737017 0.35004821 0.52317502
0.17648605 0.34185246 0.54392653
0.23499284 0.42239134 0.37083992
0.17996087 0.43112487 0.38470241
0.13983544 0.53458585 0.73501846
0.11256651 0.47125721 0.68643306
0.66235823 0.61809067 0.36851109
0.62820766 0.63722307 0.27605594
0.53781895 0.65860473 0.37677100
0.62902410 0.51538797 0.50469627
0.57081544 0.50640680 0.52234744
0.59782771 0.58247042 0.55162440
0.63618952 0.79474486 0.52160469
0.67704168 0.73057573 0.51280545
0.62247192 0.71141766 0.55118661
0.55801819 0.78561114 0.37181615
0.66898225 0.80998430 0.34149810
0.53256953 0.44714343 0.21838647
0.60942978 0.46511442 0.16960279
0.56906338 0.26396116 0.37480474
0.51236016 0.35263299 0.35685678
0.65656106 0.35166907 0.41284930
0.65104901 0.27418895 0.28728369
0.70154427 0.43260726 0.29453246
0.69131396 0.39478204 0.19687897
0.50302777 0.29487402 0.18572821
0.54262138 0.23611652 0.19281660
position of ions in cartesian coordinates (Angst):
10.85625390 11.12496780 6.19915020
10.72586130 8.88767460 8.37969945
13.64309190 9.73746140 5.91278010
18.86826480 12.72867980 5.24595870
17.90713140 10.83917040 7.53030240
19.24344690 14.83943300 7.55140395
10.15770900 10.59194120 7.85950560
12.70576890 11.34120900 6.13288890
6.99622050 10.64659780 8.37369120
5.73127440 8.91898120 10.49773485
6.42179700 7.73070920 7.76041590
17.57576400 11.47824860 5.80690770
18.69899280 14.49818240 5.79306825
17.40670110 8.98051600 3.70684215
16.47310470 6.29253980 4.70298360
19.41789600 6.91234060 4.73009160
10.55206290 11.72686480 8.99962320
8.50773300 10.55427160 7.75541160
13.09400070 12.04141460 7.61582220
13.09674300 12.36846680 4.88621115
16.06727700 12.19115160 5.72571300
17.59873410 10.18860660 4.80046830
17.05337340 14.79494020 5.61996030
19.53468390 15.48433580 4.74594735
6.40485300 9.08467880 8.88591900
6.23999880 8.15921280 6.10527045
4.21845750 9.69998400 10.79876610
17.78156340 7.41935500 4.35165255
20.65108590 7.83428640 3.96376755
15.75247830 5.42910380 3.40090740
10.55583030 10.41000220 5.41433970
10.38732840 12.09203900 5.94394095
11.44813200 12.09551960 8.85527310
10.46432640 8.11625000 7.63985025
10.25470080 8.61187360 9.33550305
11.81607990 8.86356280 8.52943800
14.72567580 9.92936280 5.86534035
13.35541140 9.25170240 4.96767015
13.45943580 9.02585240 6.73011300
14.01643800 12.33356160 7.70924520
14.05593690 12.42543920 4.71596625
6.94376280 11.53086700 9.57756345
6.12979110 11.20958500 7.29887760
5.52979050 7.45741120 10.71189315
6.67747290 9.50302680 11.48810715
7.72110510 7.00096420 7.84762530
5.29458150 6.83704920 8.15889795
7.04978520 8.44782680 5.56259880
5.39882610 8.62249740 5.77053615
4.19506320 10.69171700 11.02527690
3.37699530 9.42514420 10.29649590
19.87074690 12.36181340 5.52766635
18.84622980 12.74446140 4.14083910
16.13456850 13.17209460 5.65156500
18.87072300 10.30775940 7.57044405
17.12446320 10.12813600 7.83521160
17.93483130 11.64940840 8.27436600
19.08568560 15.89489720 7.82407035
20.31125040 14.61151460 7.69208175
18.67415760 14.22835320 8.26779915
16.74054570 15.71222280 5.57724225
20.06946750 16.19968600 5.12247150
15.97708590 8.94286860 3.27579705
18.28289340 9.30228840 2.54404185
17.07190140 5.27922320 5.62207110
15.37080480 7.05265980 5.35285170
19.69683180 7.03338140 6.19273950
19.53147030 5.48377900 4.30925535
21.04632810 8.65214520 4.41798690
20.73941880 7.89564080 2.95318455
15.09083310 5.89748040 2.78592315
16.27864140 4.72233040 2.89224900
--------------------------------------------------------------------------------------------------------
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 1508465. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7987. kBytes
fftplans : 324100. kBytes
grid : 807441. kBytes
one-center: 221. kBytes
wavefun : 338716. 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 2392
Maximum index for augmentation-charges 4250 (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 : 322
total energy-change (2. order) : 0.1510338E+04 (-0.4352706E+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 = 15769.61613007
-Hartree energ DENC = -21287.57298713
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.91825171
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02360365
eigenvalues EBANDS = -1041.49658604
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1510.33836444 eV
energy without entropy = 1510.31476079 energy(sigma->0) = 1510.33049656
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 428
total energy-change (2. order) :-0.1255988E+04 (-0.1178370E+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 = 15769.61613007
-Hartree energ DENC = -21287.57298713
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.91825171
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02782211
eigenvalues EBANDS = -2297.48910790
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 254.35006104 eV
energy without entropy = 254.32223893 energy(sigma->0) = 254.34078701
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 356
total energy-change (2. order) :-0.6117107E+03 (-0.6075984E+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 = 15769.61613007
-Hartree energ DENC = -21287.57298713
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.91825171
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02658339
eigenvalues EBANDS = -2909.19851987
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -357.36058965 eV
energy without entropy = -357.38717304 energy(sigma->0) = -357.36945078
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.7591884E+02 (-0.7559171E+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 = 15769.61613007
-Hartree energ DENC = -21287.57298713
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.91825171
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03399649
eigenvalues EBANDS = -2985.12477595
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.27943263 eV
energy without entropy = -433.31342912 energy(sigma->0) = -433.29076480
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.1750108E+01 (-0.1747310E+01)
number of electron 183.9999955 magnetization
augmentation part 8.2904739 magnetization
Broyden mixing:
rms(total) = 0.42619E+01 rms(broyden)= 0.42593E+01
rms(prec ) = 0.44215E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15769.61613007
-Hartree energ DENC = -21287.57298713
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.91825171
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03421159
eigenvalues EBANDS = -2986.87509889
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.02954046 eV
energy without entropy = -435.06375205 energy(sigma->0) = -435.04094433
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.4584793E+02 (-0.1493756E+02)
number of electron 183.9999960 magnetization
augmentation part 6.4045314 magnetization
Broyden mixing:
rms(total) = 0.20805E+01 rms(broyden)= 0.20797E+01
rms(prec ) = 0.21181E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1516
1.1516
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15769.61613007
-Hartree energ DENC = -21713.31487749
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.21820346
PAW double counting = 10129.10496231 -9983.61432318
entropy T*S EENTRO = 0.04394213
eigenvalues EBANDS = -2535.47735655
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.18161366 eV
energy without entropy = -389.22555579 energy(sigma->0) = -389.19626104
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.3438743E+01 (-0.1260554E+01)
number of electron 183.9999960 magnetization
augmentation part 6.1090205 magnetization
Broyden mixing:
rms(total) = 0.10394E+01 rms(broyden)= 0.10392E+01
rms(prec ) = 0.10646E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2886
1.2886 1.2886
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15769.61613007
-Hartree energ DENC = -21853.49383456
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.41584690
PAW double counting = 15047.18543436 -14902.42723880
entropy T*S EENTRO = 0.05030347
eigenvalues EBANDS = -2399.33121798
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.74287095 eV
energy without entropy = -385.79317442 energy(sigma->0) = -385.75963877
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1409238E+01 (-0.2849726E+00)
number of electron 183.9999960 magnetization
augmentation part 6.2064579 magnetization
Broyden mixing:
rms(total) = 0.42779E+00 rms(broyden)= 0.42774E+00
rms(prec ) = 0.44631E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4764
2.2820 1.0736 1.0736
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15769.61613007
-Hartree energ DENC = -21923.69817478
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.34966380
PAW double counting = 17248.19324011 -17103.65258671
entropy T*S EENTRO = 0.01559147
eigenvalues EBANDS = -2331.39920265
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.33363309 eV
energy without entropy = -384.34922456 energy(sigma->0) = -384.33883024
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.5694770E+00 (-0.6640268E-01)
number of electron 183.9999960 magnetization
augmentation part 6.1768609 magnetization
Broyden mixing:
rms(total) = 0.95175E-01 rms(broyden)= 0.95098E-01
rms(prec ) = 0.11497E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3853
2.2797 1.0201 1.0201 1.2212
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15769.61613007
-Hartree energ DENC = -22006.15716790
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.58518826
PAW double counting = 18949.58092982 -18805.35090771
entropy T*S EENTRO = 0.02338630
eigenvalues EBANDS = -2252.30342055
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.76415612 eV
energy without entropy = -383.78754242 energy(sigma->0) = -383.77195155
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) : 0.5763944E-01 (-0.1183674E-01)
number of electron 183.9999960 magnetization
augmentation part 6.1655004 magnetization
Broyden mixing:
rms(total) = 0.68049E-01 rms(broyden)= 0.68015E-01
rms(prec ) = 0.84381E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3494
2.2359 1.4721 1.0811 1.0811 0.8769
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15769.61613007
-Hartree energ DENC = -22027.06161636
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.11778770
PAW double counting = 19004.15287012 -18859.87670446
entropy T*S EENTRO = 0.03017569
eigenvalues EBANDS = -2231.92686503
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.70651668 eV
energy without entropy = -383.73669236 energy(sigma->0) = -383.71657524
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.2712371E-01 (-0.2166778E-02)
number of electron 183.9999960 magnetization
augmentation part 6.1644962 magnetization
Broyden mixing:
rms(total) = 0.42353E-01 rms(broyden)= 0.42339E-01
rms(prec ) = 0.58542E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3800
2.0946 2.0946 0.9222 0.9222 1.1231 1.1231
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15769.61613007
-Hartree energ DENC = -22042.76138983
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.39433147
PAW double counting = 19002.04190616 -18857.70108965
entropy T*S EENTRO = 0.02870440
eigenvalues EBANDS = -2216.53969117
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.67939297 eV
energy without entropy = -383.70809736 energy(sigma->0) = -383.68896110
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.1772680E-01 (-0.1328459E-02)
number of electron 183.9999960 magnetization
augmentation part 6.1636936 magnetization
Broyden mixing:
rms(total) = 0.27861E-01 rms(broyden)= 0.27822E-01
rms(prec ) = 0.41440E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4274
2.5988 2.5988 1.0889 1.0889 0.8809 0.8677 0.8677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15769.61613007
-Hartree energ DENC = -22060.64583643
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.70422114
PAW double counting = 18990.78685718 -18846.40151459
entropy T*S EENTRO = 0.03099381
eigenvalues EBANDS = -2198.99422294
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.66166617 eV
energy without entropy = -383.69265998 energy(sigma->0) = -383.67199744
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.5380912E-02 (-0.4864918E-02)
number of electron 183.9999960 magnetization
augmentation part 6.1614121 magnetization
Broyden mixing:
rms(total) = 0.45090E-01 rms(broyden)= 0.44908E-01
rms(prec ) = 0.52509E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3536
2.8676 2.5646 0.9520 1.0521 1.0521 1.0174 1.0174 0.3058
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15769.61613007
-Hartree energ DENC = -22078.24704676
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.98357370
PAW double counting = 18971.77667534 -18827.35262142
entropy T*S EENTRO = 0.03105666
eigenvalues EBANDS = -2181.70575845
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.65628526 eV
energy without entropy = -383.68734192 energy(sigma->0) = -383.66663748
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.9401330E-04 (-0.2784368E-02)
number of electron 183.9999960 magnetization
augmentation part 6.1585763 magnetization
Broyden mixing:
rms(total) = 0.14989E-01 rms(broyden)= 0.14814E-01
rms(prec ) = 0.22614E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3484
3.1644 2.5299 1.1970 1.1970 1.0182 1.0182 0.8478 0.8478 0.3155
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15769.61613007
-Hartree energ DENC = -22085.17338591
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.08205225
PAW double counting = 18966.25370077 -18821.82604410
entropy T*S EENTRO = 0.03280325
eigenvalues EBANDS = -2174.88315315
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.65619125 eV
energy without entropy = -383.68899449 energy(sigma->0) = -383.66712566
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.1072213E-01 (-0.4859569E-03)
number of electron 183.9999960 magnetization
augmentation part 6.1585780 magnetization
Broyden mixing:
rms(total) = 0.14729E-01 rms(broyden)= 0.14659E-01
rms(prec ) = 0.19553E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4040
3.6138 2.5184 1.4594 1.4594 1.0335 1.0335 0.9087 0.9087 0.7816 0.3232
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15769.61613007
-Hartree energ DENC = -22094.66214484
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15620831
PAW double counting = 18945.51502516 -18801.07671324
entropy T*S EENTRO = 0.03578837
eigenvalues EBANDS = -2165.49291279
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.66691337 eV
energy without entropy = -383.70270175 energy(sigma->0) = -383.67884283
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.8764651E-02 (-0.4651698E-03)
number of electron 183.9999960 magnetization
augmentation part 6.1581967 magnetization
Broyden mixing:
rms(total) = 0.14071E-01 rms(broyden)= 0.14040E-01
rms(prec ) = 0.18326E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2801
3.6186 2.5188 1.4602 1.4602 1.0357 1.0357 0.9070 0.9070 0.7743 0.3232
0.0401
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15769.61613007
-Hartree energ DENC = -22101.96945240
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20636543
PAW double counting = 18935.08847270 -18790.64566659
entropy T*S EENTRO = 0.04019746
eigenvalues EBANDS = -2158.25343029
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.67567802 eV
energy without entropy = -383.71587548 energy(sigma->0) = -383.68907718
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.4289400E-03 (-0.1587811E-03)
number of electron 183.9999960 magnetization
augmentation part 6.1585450 magnetization
Broyden mixing:
rms(total) = 0.14069E-01 rms(broyden)= 0.14064E-01
rms(prec ) = 0.18474E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2220
3.6238 2.5119 1.4670 1.4670 1.0469 1.0469 0.9144 0.9144 0.8017 0.3228
0.2735 0.2735
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15769.61613007
-Hartree energ DENC = -22102.20291058
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20640132
PAW double counting = 18934.92451227 -18790.48153636
entropy T*S EENTRO = 0.04080495
eigenvalues EBANDS = -2158.02121423
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.67610696 eV
energy without entropy = -383.71691192 energy(sigma->0) = -383.68970862
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.3206279E-03 (-0.5059036E-05)
number of electron 183.9999960 magnetization
augmentation part 6.1583809 magnetization
Broyden mixing:
rms(total) = 0.14059E-01 rms(broyden)= 0.14059E-01
rms(prec ) = 0.18470E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1547
3.6250 2.5122 1.4664 1.4664 1.0470 1.0470 0.9135 0.9135 0.7984 0.3231
0.3589 0.3589 0.1806
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15769.61613007
-Hartree energ DENC = -22102.46051025
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20947753
PAW double counting = 18936.91461045 -18792.47210832
entropy T*S EENTRO = 0.04096162
eigenvalues EBANDS = -2157.76669427
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.67642759 eV
energy without entropy = -383.71738921 energy(sigma->0) = -383.69008146
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.4493596E-03 (-0.1876365E-04)
number of electron 183.9999960 magnetization
augmentation part 6.1582380 magnetization
Broyden mixing:
rms(total) = 0.14579E-01 rms(broyden)= 0.14578E-01
rms(prec ) = 0.18815E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2718
3.5699 2.5130 1.2952 1.2952 1.4705 1.4705 1.0403 1.0403 0.9110 0.9110
0.7967 0.5849 0.5849 0.3222
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15769.61613007
-Hartree energ DENC = -22102.82530440
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21018176
PAW double counting = 18941.95144719 -18797.50877103
entropy T*S EENTRO = 0.04143622
eigenvalues EBANDS = -2157.40370236
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.67687695 eV
energy without entropy = -383.71831317 energy(sigma->0) = -383.69068902
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.2582609E-02 (-0.7188067E-03)
number of electron 183.9999960 magnetization
augmentation part 6.1578430 magnetization
Broyden mixing:
rms(total) = 0.20941E-01 rms(broyden)= 0.20867E-01
rms(prec ) = 0.22925E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2901
4.3637 2.4184 2.1036 1.0949 1.0949 1.1110 1.1110 1.1204 1.1204 0.8194
0.7917 0.7917 0.5441 0.5441 0.3221
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15769.61613007
-Hartree energ DENC = -22103.58063512
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20858460
PAW double counting = 18956.54487608 -18812.10203455
entropy T*S EENTRO = 0.03996875
eigenvalues EBANDS = -2156.64805498
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.67945956 eV
energy without entropy = -383.71942831 energy(sigma->0) = -383.69278248
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.5541594E-02 (-0.1119127E-03)
number of electron 183.9999960 magnetization
augmentation part 6.1581913 magnetization
Broyden mixing:
rms(total) = 0.16815E-01 rms(broyden)= 0.16812E-01
rms(prec ) = 0.18417E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3893
5.3009 2.6639 2.3646 1.0619 1.0619 1.2859 1.2859 1.1087 1.1087 0.9839
0.9084 0.9084 0.7435 0.5599 0.5599 0.3222
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15769.61613007
-Hartree energ DENC = -22107.69544709
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.23052471
PAW double counting = 18947.15908465 -18802.71294280
entropy T*S EENTRO = 0.04078751
eigenvalues EBANDS = -2152.56484379
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.68500116 eV
energy without entropy = -383.72578867 energy(sigma->0) = -383.69859699
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.7995213E-02 (-0.1087289E-02)
number of electron 183.9999960 magnetization
augmentation part 6.1585594 magnetization
Broyden mixing:
rms(total) = 0.13297E-01 rms(broyden)= 0.13210E-01
rms(prec ) = 0.15417E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4041
5.8577 2.8893 2.4155 0.9315 0.9315 1.4135 1.2643 1.2643 1.0335 1.0335
0.9327 0.9327 0.7490 0.7490 0.5748 0.5748 0.3222
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15769.61613007
-Hartree energ DENC = -22111.01934017
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.23849105
PAW double counting = 18930.65634367 -18786.21114913
entropy T*S EENTRO = 0.04289664
eigenvalues EBANDS = -2149.25807409
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.69299637 eV
energy without entropy = -383.73589301 energy(sigma->0) = -383.70729525
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.5440038E-02 (-0.9834006E-03)
number of electron 183.9999960 magnetization
augmentation part 6.1576299 magnetization
Broyden mixing:
rms(total) = 0.29004E-01 rms(broyden)= 0.28895E-01
rms(prec ) = 0.32479E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3674
5.9124 2.8147 2.4318 1.0122 1.0122 1.2636 1.2636 1.2773 1.0290 1.0290
0.8794 0.8794 0.8069 0.8346 0.8346 0.3222 0.5048 0.5048
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15769.61613007
-Hartree energ DENC = -22112.03735273
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.23468507
PAW double counting = 18946.21113942 -18801.76620997
entropy T*S EENTRO = 0.04165960
eigenvalues EBANDS = -2148.24019345
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.69843641 eV
energy without entropy = -383.74009600 energy(sigma->0) = -383.71232294
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.4603410E-03 (-0.2940160E-04)
number of electron 183.9999960 magnetization
augmentation part 6.1577220 magnetization
Broyden mixing:
rms(total) = 0.37894E-02 rms(broyden)= 0.35440E-02
rms(prec ) = 0.42819E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4131
6.4692 2.9269 2.4048 1.0633 1.0633 1.4482 1.4482 1.0895 1.0895 1.1022
1.1022 0.8240 0.8240 0.8994 0.8994 0.8316 0.3222 0.5204 0.5204
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15769.61613007
-Hartree energ DENC = -22112.27706874
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.23639382
PAW double counting = 18940.66209420 -18796.21698345
entropy T*S EENTRO = 0.04245073
eigenvalues EBANDS = -2148.00269829
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.69797606 eV
energy without entropy = -383.74042680 energy(sigma->0) = -383.71212631
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.4464410E-02 (-0.3698625E-03)
number of electron 183.9999960 magnetization
augmentation part 6.1580004 magnetization
Broyden mixing:
rms(total) = 0.14386E-01 rms(broyden)= 0.14325E-01
rms(prec ) = 0.16396E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4539
6.8330 3.1672 2.2190 2.2190 1.0511 1.0511 1.4327 1.4327 1.1347 1.1347
0.9794 0.9794 0.8306 0.8306 0.8216 0.8216 0.7857 0.3222 0.5154 0.5154
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15769.61613007
-Hartree energ DENC = -22112.97078244
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.23160202
PAW double counting = 18933.48901407 -18789.04327191
entropy T*S EENTRO = 0.04374712
eigenvalues EBANDS = -2147.31058499
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.70244047 eV
energy without entropy = -383.74618760 energy(sigma->0) = -383.71702285
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.2516852E-02 (-0.3693329E-04)
number of electron 183.9999960 magnetization
augmentation part 6.1579743 magnetization
Broyden mixing:
rms(total) = 0.11647E-01 rms(broyden)= 0.11647E-01
rms(prec ) = 0.13233E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4485
7.0246 3.4178 2.2618 2.2618 1.0486 1.0486 1.4127 1.4127 1.3432 1.0047
1.0047 0.8371 0.8371 0.9872 0.8173 0.8173 0.7601 0.7601 0.3222 0.5200
0.5200
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15769.61613007
-Hartree energ DENC = -22113.35807866
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22602269
PAW double counting = 18936.93800785 -18792.49198356
entropy T*S EENTRO = 0.04405818
eigenvalues EBANDS = -2146.92081949
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.70495733 eV
energy without entropy = -383.74901551 energy(sigma->0) = -383.71964339
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.8779937E-03 (-0.1631140E-04)
number of electron 183.9999960 magnetization
augmentation part 6.1577940 magnetization
Broyden mixing:
rms(total) = 0.76315E-02 rms(broyden)= 0.76264E-02
rms(prec ) = 0.86430E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4988
7.6061 4.0172 2.4876 2.4876 1.0503 1.0503 1.3205 1.3205 1.1196 1.1196
1.0353 1.0353 0.8602 0.8602 0.8722 0.8722 0.9227 0.7873 0.7873 0.3222
0.5194 0.5194
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15769.61613007
-Hartree energ DENC = -22113.59204613
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22513858
PAW double counting = 18938.65923762 -18794.21317923
entropy T*S EENTRO = 0.04427214
eigenvalues EBANDS = -2146.68709396
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.70583532 eV
energy without entropy = -383.75010746 energy(sigma->0) = -383.72059270
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.9461405E-03 (-0.7160307E-05)
number of electron 183.9999960 magnetization
augmentation part 6.1578605 magnetization
Broyden mixing:
rms(total) = 0.36488E-02 rms(broyden)= 0.36340E-02
rms(prec ) = 0.41363E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4895
7.7781 4.2020 2.5248 2.5248 1.0508 1.0508 1.0489 1.0489 1.2861 1.2861
1.1433 1.1433 0.9826 0.9826 0.8792 0.8792 0.9035 0.7972 0.7972 0.5189
0.5189 0.3222 0.5891
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15769.61613007
-Hartree energ DENC = -22113.77417762
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22232550
PAW double counting = 18940.68834881 -18796.24201069
entropy T*S EENTRO = 0.04459678
eigenvalues EBANDS = -2146.50369989
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.70678146 eV
energy without entropy = -383.75137824 energy(sigma->0) = -383.72164705
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.2739609E-03 (-0.5003869E-05)
number of electron 183.9999960 magnetization
augmentation part 6.1578112 magnetization
Broyden mixing:
rms(total) = 0.39002E-02 rms(broyden)= 0.38997E-02
rms(prec ) = 0.44440E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4544
7.8198 4.2864 2.5691 2.5691 1.0512 1.0512 1.3350 1.3350 1.0792 1.0792
1.1331 1.1331 0.9598 0.9598 0.8675 0.8675 0.9317 0.7916 0.7916 0.5188
0.5188 0.3222 0.4670 0.4670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15769.61613007
-Hartree energ DENC = -22113.85369229
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22266708
PAW double counting = 18940.96259553 -18796.51642007
entropy T*S EENTRO = 0.04489316
eigenvalues EBANDS = -2146.42493450
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.70705542 eV
energy without entropy = -383.75194858 energy(sigma->0) = -383.72201981
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.1492113E-03 (-0.6334676E-06)
number of electron 183.9999960 magnetization
augmentation part 6.1578150 magnetization
Broyden mixing:
rms(total) = 0.30895E-02 rms(broyden)= 0.30887E-02
rms(prec ) = 0.35461E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5015
7.9845 4.5861 2.6805 2.5378 1.0519 1.0519 1.3755 1.3755 1.3989 1.3989
0.8836 0.8836 1.1240 1.1240 0.9892 0.9892 0.8258 0.8258 0.9106 0.7843
0.7843 0.5193 0.5193 0.3222 0.6104
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15769.61613007
-Hartree energ DENC = -22113.89106803
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22237457
PAW double counting = 18941.15819671 -18796.71188093
entropy T*S EENTRO = 0.04504119
eigenvalues EBANDS = -2146.38770380
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.70720463 eV
energy without entropy = -383.75224582 energy(sigma->0) = -383.72221836
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.2320269E-03 (-0.1499063E-05)
number of electron 183.9999960 magnetization
augmentation part 6.1578225 magnetization
Broyden mixing:
rms(total) = 0.36943E-02 rms(broyden)= 0.36938E-02
rms(prec ) = 0.42406E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5441
8.0073 5.1148 3.0748 2.4766 1.0519 1.0519 1.7622 1.7622 1.4270 1.4270
1.1982 1.1982 0.9017 0.9017 1.0116 1.0116 0.8244 0.8244 0.8947 0.7944
0.7944 0.3222 0.5192 0.5192 0.6376 0.6376
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15769.61613007
-Hartree energ DENC = -22113.98043075
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22276911
PAW double counting = 18940.99502967 -18796.54869969
entropy T*S EENTRO = 0.04554510
eigenvalues EBANDS = -2146.29948576
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.70743666 eV
energy without entropy = -383.75298176 energy(sigma->0) = -383.72261836
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.2282125E-03 (-0.6434343E-05)
number of electron 183.9999960 magnetization
augmentation part 6.1578327 magnetization
Broyden mixing:
rms(total) = 0.52567E-02 rms(broyden)= 0.52546E-02
rms(prec ) = 0.59981E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5124
7.9763 4.9261 2.9787 2.4849 1.1376 1.0518 1.0518 1.5628 1.5628 1.4303
1.4303 1.2080 1.2080 0.9070 0.9070 1.0215 1.0215 0.8608 0.8608 0.9394
0.5193 0.5193 0.3222 0.7774 0.7774 0.6965 0.6965
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15769.61613007
-Hartree energ DENC = -22114.11103294
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22323109
PAW double counting = 18940.20124197 -18795.75498301
entropy T*S EENTRO = 0.04654903
eigenvalues EBANDS = -2146.17050667
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.70766487 eV
energy without entropy = -383.75421390 energy(sigma->0) = -383.72318122
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 275
total energy-change (2. order) : 0.4665294E-04 (-0.2506079E-05)
number of electron 183.9999960 magnetization
augmentation part 6.1577430 magnetization
Broyden mixing:
rms(total) = 0.47455E-02 rms(broyden)= 0.47454E-02
rms(prec ) = 0.54058E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5124
7.9541 5.0784 3.0287 1.8462 2.4271 1.0518 1.0518 1.8077 1.8077 1.3763
1.3763 0.9034 0.9034 1.0052 1.0052 1.1165 1.1165 1.0537 0.8768 0.8768
0.5193 0.5193 0.7643 0.7643 0.6938 0.6938 0.3222 0.4079
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15769.61613007
-Hartree energ DENC = -22114.06187506
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22309002
PAW double counting = 18940.47516963 -18796.02880332
entropy T*S EENTRO = 0.04615295
eigenvalues EBANDS = -2146.21918810
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.70761822 eV
energy without entropy = -383.75377117 energy(sigma->0) = -383.72300254
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.2903203E-04 (-0.8938892E-06)
number of electron 183.9999960 magnetization
augmentation part 6.1577511 magnetization
Broyden mixing:
rms(total) = 0.48226E-02 rms(broyden)= 0.48226E-02
rms(prec ) = 0.54915E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5433
8.0338 5.0281 3.4199 3.0076 2.4958 1.8429 1.8429 1.0518 1.0518 1.3626
1.3626 1.1378 1.1378 0.8961 0.8961 1.0037 1.0037 0.8820 0.8820 0.9393
0.7768 0.7768 0.7041 0.7041 0.3222 0.5193 0.5193 0.5773 0.5773
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15769.61613007
-Hartree energ DENC = -22114.05201437
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22314282
PAW double counting = 18940.64842829 -18796.20188802
entropy T*S EENTRO = 0.04598033
eigenvalues EBANDS = -2146.22913197
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.70764725 eV
energy without entropy = -383.75362758 energy(sigma->0) = -383.72297403
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 283
total energy-change (2. order) : 0.2548299E-05 (-0.4733496E-05)
number of electron 183.9999960 magnetization
augmentation part 6.1577511 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15769.61613007
-Hartree energ DENC = -22113.94955416
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22230226
PAW double counting = 18940.81503323 -18796.36812653
entropy T*S EENTRO = 0.04517483
eigenvalues EBANDS = -2146.33030999
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.70764470 eV
energy without entropy = -383.75281954 energy(sigma->0) = -383.72270298
--------------------------------------------------------------------------------------------------------
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 -57.2376 2 -57.2566 3 -57.3269 4 -57.9793 5 -57.8762
6 -58.2920 7 -92.9012 8 -92.9338 9 -93.1460 10 -92.9620
11 -92.9358 12 -93.6034 13 -93.8693 14 -93.3930 15 -93.0111
16 -93.1302 17 -79.1985 18 -79.7115 19 -79.8854 20 -79.4976
21 -80.1107 22 -80.1341 23 -80.8249 24 -80.5482 25 -72.1144
26 -72.3252 27 -72.4821 28 -72.1601 29 -72.6373 30 -72.3696
31 -41.3385 32 -41.2552 33 -43.2840 34 -41.0767 35 -41.0395
36 -41.0930 37 -41.1379 38 -41.1421 39 -41.1470 40 -44.2029
41 -43.7240 42 -39.9173 43 -39.8255 44 -39.9843 45 -39.9733
46 -39.8971 47 -39.9565 48 -43.0329 49 -43.0533 50 -43.1593
51 -43.1764 52 -42.0696 53 -41.9950 54 -44.0085 55 -41.6689
56 -41.6259 57 -41.7138 58 -42.1068 59 -42.0759 60 -42.0545
61 -45.1283 62 -44.9680 63 -40.1417 64 -40.1152 65 -40.0857
66 -40.0488 67 -40.0680 68 -40.0664 69 -43.3774 70 -43.3419
71 -43.0946 72 -43.1095
E-fermi : -5.3326 XC(G=0): -1.0463 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3450 2.00000
2 -24.8201 2.00000
3 -24.6049 2.00000
4 -24.3812 2.00000
5 -24.0560 2.00000
6 -23.9746 2.00000
7 -23.7690 2.00000
8 -23.4348 2.00000
9 -20.8087 2.00000
10 -20.6479 2.00000
11 -20.5299 2.00000
12 -20.4694 2.00000
13 -19.8059 2.00000
14 -19.6717 2.00000
15 -17.5825 2.00000
16 -17.1080 2.00000
17 -16.7885 2.00000
18 -16.7048 2.00000
19 -16.3010 2.00000
20 -15.9893 2.00000
21 -14.1373 2.00000
22 -13.7386 2.00000
23 -13.5169 2.00000
24 -13.0029 2.00000
25 -12.8990 2.00000
26 -12.8927 2.00000
27 -12.7425 2.00000
28 -12.5972 2.00000
29 -12.2316 2.00000
30 -12.0677 2.00000
31 -11.7763 2.00000
32 -11.7442 2.00000
33 -11.5969 2.00000
34 -11.5217 2.00000
35 -11.4795 2.00000
36 -11.4519 2.00000
37 -10.8989 2.00000
38 -10.5371 2.00000
39 -10.4761 2.00000
40 -10.3579 2.00000
41 -10.1489 2.00000
42 -10.0314 2.00000
43 -9.8496 2.00000
44 -9.7833 2.00000
45 -9.7372 2.00000
46 -9.7230 2.00000
47 -9.6536 2.00000
48 -9.5867 2.00000
49 -9.4762 2.00000
50 -9.4618 2.00000
51 -9.3462 2.00000
52 -9.2311 2.00000
53 -9.1471 2.00000
54 -9.1169 2.00000
55 -9.0102 2.00000
56 -8.9391 2.00000
57 -8.8328 2.00000
58 -8.7699 2.00000
59 -8.7446 2.00000
60 -8.5567 2.00000
61 -8.5368 2.00000
62 -8.5054 2.00000
63 -8.3820 2.00000
64 -8.2746 2.00000
65 -8.2280 2.00000
66 -8.1959 2.00000
67 -8.0675 2.00000
68 -7.8776 2.00000
69 -7.8418 2.00000
70 -7.7264 2.00000
71 -7.5575 2.00000
72 -7.5125 2.00000
73 -7.4710 2.00000
74 -7.4166 2.00000
75 -7.3708 2.00000
76 -7.2570 2.00000
77 -7.2011 2.00000
78 -7.1651 2.00000
79 -7.0164 2.00000
80 -6.9482 2.00000
81 -6.7795 2.00000
82 -6.5975 2.00000
83 -6.4787 2.00000
84 -6.4259 2.00000
85 -6.2670 2.00000
86 -6.2344 2.00000
87 -6.1892 2.00000
88 -5.7679 2.00869
89 -5.7389 2.01442
90 -5.5326 2.05028
91 -5.5245 2.04078
92 -5.4635 1.88583
93 -1.0643 -0.00000
94 -0.5948 -0.00000
95 -0.4491 -0.00000
96 -0.3745 -0.00000
97 -0.3322 -0.00000
98 -0.2156 -0.00000
99 -0.1190 -0.00000
100 0.1004 0.00000
101 0.1409 0.00000
102 0.1567 0.00000
103 0.2060 0.00000
104 0.2858 0.00000
105 0.3379 0.00000
106 0.3658 0.00000
107 0.4170 0.00000
108 0.4586 0.00000
109 0.4845 0.00000
110 0.5164 0.00000
111 0.5544 0.00000
112 0.5921 0.00000
113 0.6206 0.00000
114 0.6265 0.00000
115 0.7099 0.00000
116 0.7213 0.00000
117 0.7393 0.00000
118 0.7691 0.00000
119 0.8070 0.00000
120 0.8688 0.00000
121 0.8770 0.00000
122 0.9171 0.00000
123 0.9317 0.00000
124 0.9555 0.00000
125 0.9937 0.00000
126 1.0187 0.00000
127 1.0384 0.00000
128 1.0612 0.00000
129 1.0797 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
10.159 13.508 0.001 -0.003 -0.001 -0.002 0.009 0.005
13.508 17.961 0.001 -0.004 -0.002 -0.003 0.012 0.006
0.001 0.001 -4.298 -0.002 0.001 8.411 0.004 -0.002
-0.003 -0.004 -0.002 -4.294 -0.002 0.004 8.402 0.003
-0.001 -0.002 0.001 -0.002 -4.292 -0.002 0.003 8.400
-0.002 -0.003 8.411 0.004 -0.002 -18.593 -0.008 0.004
0.009 0.012 0.004 8.402 0.003 -0.008 -18.577 -0.007
0.005 0.006 -0.002 0.003 8.400 0.004 -0.007 -18.572
total augmentation occupancy for first ion, spin component: 1
7.253 -3.072 0.058 -0.173 -0.112 0.008 -0.027 -0.017
-3.072 1.327 -0.042 0.140 0.085 -0.004 0.015 0.010
0.058 -0.042 1.591 -0.002 0.001 0.139 0.005 -0.003
-0.173 0.140 -0.002 1.597 -0.007 0.005 0.129 0.003
-0.112 0.085 0.001 -0.007 1.597 -0.003 0.003 0.126
0.008 -0.004 0.139 0.005 -0.003 0.012 0.001 -0.000
-0.027 0.015 0.005 0.129 0.003 0.001 0.011 0.001
-0.017 0.010 -0.003 0.003 0.126 -0.000 0.001 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 4802.50822 5320.50735 5646.58815 1916.93695 944.25377 -2168.03191
Hartree 6555.43972 7397.63648 8161.54625 1645.03071 773.01918 -1987.12906
E(xc) -723.03411 -723.79822 -724.97884 0.70707 0.40378 -0.19175
Local -13292.33368-14695.17544-15844.29138 -3535.19189 -1690.23162 4159.90443
n-local -64.98644 -63.02524 -66.60271 0.58443 0.61578 0.59276
augment 8.19417 9.79941 13.56680 -1.44262 -1.08633 -0.17877
Kinetic 2689.94945 2730.09398 2789.80749 -26.43578 -26.72041 -4.90281
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.4999374 -11.1989402 -11.6014801 0.1888704 0.2541714 0.0628947
in kB -2.0472154 -1.9936320 -2.0652921 0.0336226 0.0452475 0.0111965
external PRESSURE = -2.0353798 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 9000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.112E+03 -.291E+02 0.113E+03 -.111E+03 0.284E+02 -.110E+03 -.150E+01 0.655E+00 -.304E+01 -.183E-01 -.225E-02 0.137E-02
-.388E+01 0.156E+03 -.740E+02 0.281E+01 -.153E+03 0.732E+02 0.109E+01 -.290E+01 0.891E+00 -.266E-01 -.320E-02 0.272E-02
0.167E+02 0.130E+03 0.258E+02 -.181E+02 -.127E+03 -.253E+02 0.146E+01 -.263E+01 -.514E+00 -.129E-01 0.481E-02 0.370E-02
-.178E+03 -.213E+02 0.533E+02 0.175E+03 0.215E+02 -.511E+02 0.293E+01 -.244E+00 -.217E+01 0.163E-02 0.683E-02 0.927E-03
-.107E+03 0.474E+02 -.174E+03 0.106E+03 -.465E+02 0.171E+03 0.672E+00 -.873E+00 0.277E+01 -.490E-03 0.717E-02 0.759E-02
-.121E+03 -.954E+02 -.137E+03 0.120E+03 0.948E+02 0.134E+03 0.909E+00 0.671E+00 0.267E+01 0.178E-02 0.204E-02 0.264E-02
0.321E+02 0.283E+02 0.112E+00 -.283E+02 -.295E+02 -.237E+00 -.374E+01 0.117E+01 0.116E+00 -.304E-01 -.805E-02 0.391E-03
0.673E+02 0.176E+02 0.471E+02 -.674E+02 -.205E+02 -.484E+02 0.248E+00 0.288E+01 0.121E+01 -.107E-01 0.199E-02 0.679E-03
0.172E+03 -.139E+03 -.225E+02 -.174E+03 0.141E+03 0.233E+02 0.220E+01 -.219E+01 -.838E+00 -.321E-01 -.432E-01 0.115E-01
0.596E+02 0.711E+02 -.137E+03 -.592E+02 -.721E+02 0.139E+03 -.422E+00 0.935E+00 -.228E+01 -.207E-01 0.168E-01 -.293E-01
0.871E+02 0.179E+03 0.146E+01 -.870E+02 -.181E+03 -.249E+01 -.889E-01 0.211E+01 0.102E+01 -.144E-01 0.321E-01 0.422E-02
-.121E+03 -.139E+02 -.474E+02 0.123E+03 0.152E+02 0.501E+02 -.182E+01 -.132E+01 -.278E+01 -.178E-02 0.102E-01 0.406E-02
-.124E+03 -.760E+02 -.329E+02 0.126E+03 0.744E+02 0.351E+02 -.208E+01 0.161E+01 -.223E+01 0.808E-03 0.364E-02 0.295E-03
-.152E+02 0.357E+02 0.189E+03 0.140E+02 -.371E+02 -.193E+03 0.124E+01 0.136E+01 0.340E+01 -.491E-02 0.323E-01 -.757E-02
0.286E+02 0.138E+03 -.671E+02 -.304E+02 -.139E+03 0.686E+02 0.180E+01 0.113E+01 -.163E+01 0.351E-02 0.171E-01 0.492E-01
-.144E+03 0.155E+03 -.507E+02 0.145E+03 -.156E+03 0.517E+02 -.166E+01 0.102E+01 -.961E+00 0.193E-01 -.472E-02 0.979E-02
0.877E+02 -.199E+03 -.275E+03 -.114E+03 0.206E+03 0.302E+03 0.266E+02 -.735E+01 -.267E+02 -.298E-01 -.782E-02 0.894E-03
0.167E+03 -.634E+02 0.667E+02 -.168E+03 0.615E+02 -.810E+02 0.809E+00 0.201E+01 0.143E+02 -.582E-01 -.310E-01 0.125E-01
-.423E+01 -.162E+03 -.225E+03 -.250E+02 0.163E+03 0.245E+03 0.292E+02 -.461E+00 -.200E+02 -.111E-01 0.208E-02 0.107E-02
0.134E+03 -.214E+03 0.259E+03 -.165E+03 0.230E+03 -.275E+03 0.306E+02 -.167E+02 0.163E+02 -.121E-01 0.443E-02 -.805E-03
0.839E+02 -.754E+02 0.106E+02 -.112E+03 0.526E+02 -.913E+01 0.279E+02 0.229E+02 -.144E+01 -.709E-02 0.109E-01 0.262E-02
-.126E+03 0.539E+02 0.948E+02 0.130E+03 -.560E+02 -.933E+02 -.414E+01 0.202E+01 -.148E+01 -.553E-02 0.335E-01 0.462E-02
0.105E+03 -.238E+03 0.305E+02 -.119E+03 0.208E+03 -.326E+02 0.143E+02 0.302E+02 0.216E+01 -.423E-02 0.422E-02 0.287E-03
-.218E+03 -.207E+03 0.188E+03 0.212E+03 0.196E+03 -.224E+03 0.611E+01 0.114E+02 0.358E+02 0.318E-02 0.300E-02 -.238E-02
0.129E+03 0.522E+02 -.528E+02 -.128E+03 -.532E+02 0.531E+02 -.620E+00 0.934E+00 -.358E+00 -.340E-01 -.317E-02 -.440E-02
0.141E+03 0.103E+03 0.161E+03 -.142E+03 -.117E+03 -.160E+03 0.122E+01 0.145E+02 -.161E+01 -.919E-02 -.347E-02 0.270E-01
0.191E+03 -.201E+02 -.107E+03 -.187E+03 0.112E+02 0.119E+03 -.415E+01 0.897E+01 -.111E+02 0.175E-01 -.108E-01 -.857E-02
-.691E+02 0.131E+03 0.337E+02 0.693E+02 -.131E+03 -.343E+02 -.136E+00 0.901E+00 0.536E+00 0.159E-01 0.266E-01 0.169E-01
-.252E+03 0.591E+02 0.562E+02 0.255E+03 -.706E+02 -.510E+02 -.334E+01 0.115E+02 -.519E+01 0.184E-01 0.896E-02 -.265E-02
0.678E+02 0.180E+03 0.816E+02 -.737E+02 -.185E+03 -.683E+02 0.595E+01 0.474E+01 -.132E+02 -.367E-02 0.178E-02 -.246E-01
0.403E+02 0.366E+02 0.704E+02 -.417E+02 -.399E+02 -.741E+02 0.147E+01 0.337E+01 0.377E+01 -.565E-02 -.141E-02 -.232E-03
0.532E+02 -.707E+02 0.390E+02 -.554E+02 0.753E+02 -.402E+02 0.226E+01 -.461E+01 0.126E+01 -.485E-02 0.159E-03 0.986E-05
-.591E+02 -.631E+02 -.344E+02 0.665E+02 0.663E+02 0.334E+02 -.735E+01 -.316E+01 0.102E+01 -.633E-03 0.765E-03 0.178E-03
0.140E+02 0.759E+02 0.289E+02 -.153E+02 -.797E+02 -.324E+02 0.127E+01 0.380E+01 0.357E+01 -.787E-02 -.109E-02 -.223E-03
0.190E+02 0.455E+02 -.699E+02 -.213E+02 -.469E+02 0.746E+02 0.228E+01 0.137E+01 -.467E+01 -.833E-02 -.725E-03 0.145E-02
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0.255E+02 0.503E+02 0.624E+02 -.268E+02 -.527E+02 -.670E+02 0.136E+01 0.239E+01 0.461E+01 -.435E-02 0.136E-02 -.104E-03
0.577E+01 0.671E+02 -.418E+02 -.665E+01 -.706E+02 0.458E+02 0.870E+00 0.352E+01 -.399E+01 -.344E-02 0.382E-03 0.185E-02
-.794E+02 -.505E+02 -.473E+02 0.872E+02 0.531E+02 0.482E+02 -.778E+01 -.255E+01 -.963E+00 -.546E-03 0.946E-03 0.645E-03
-.598E+02 -.345E+02 0.554E+02 0.677E+02 0.350E+02 -.570E+02 -.797E+01 -.607E+00 0.158E+01 -.107E-02 0.121E-02 -.435E-03
0.262E+02 -.494E+02 -.381E+02 -.262E+02 0.513E+02 0.405E+02 0.569E-01 -.186E+01 -.246E+01 -.620E-02 -.856E-02 -.969E-03
0.538E+02 -.401E+02 0.319E+02 -.556E+02 0.413E+02 -.342E+02 0.179E+01 -.118E+01 0.224E+01 -.199E-02 -.841E-02 0.417E-02
0.224E+02 0.527E+02 -.278E+02 -.228E+02 -.558E+02 0.283E+02 0.424E+00 0.304E+01 -.491E+00 -.132E-02 0.880E-02 -.497E-02
-.717E+01 -.633E+01 -.515E+02 0.917E+01 0.754E+01 0.536E+02 -.199E+01 -.120E+01 -.209E+01 -.814E-02 -.140E-02 -.721E-02
-.125E+02 0.554E+02 -.190E+01 0.152E+02 -.570E+02 0.209E+01 -.268E+01 0.152E+01 -.189E+00 -.966E-02 0.646E-02 -.138E-03
0.477E+02 0.504E+02 -.462E+01 -.500E+02 -.523E+02 0.542E+01 0.231E+01 0.188E+01 -.802E+00 0.333E-02 0.895E-02 -.243E-03
-.310E+02 -.259E+01 0.688E+02 0.368E+02 0.455E+01 -.727E+02 -.575E+01 -.196E+01 0.389E+01 -.133E-01 -.360E-02 0.109E-01
0.880E+02 -.221E+02 0.492E+02 -.940E+02 0.253E+02 -.516E+02 0.598E+01 -.320E+01 0.242E+01 0.997E-02 -.556E-02 0.887E-02
0.333E+02 -.793E+02 -.322E+02 -.334E+02 0.863E+02 0.339E+02 0.168E+00 -.699E+01 -.171E+01 0.277E-02 -.191E-01 -.583E-02
0.929E+02 0.173E+02 0.231E+02 -.989E+02 -.193E+02 -.266E+02 0.597E+01 0.199E+01 0.346E+01 0.182E-01 0.362E-02 0.648E-02
-.972E+02 0.147E+02 -.744E+01 0.102E+03 -.165E+02 0.872E+01 -.479E+01 0.176E+01 -.129E+01 0.105E-02 0.179E-02 0.593E-03
-.359E+02 -.927E+01 0.828E+02 0.358E+02 0.931E+01 -.881E+02 0.565E-01 -.437E-01 0.528E+01 0.234E-03 0.195E-02 -.565E-03
0.152E+02 -.941E+02 0.104E+02 -.148E+02 0.102E+03 -.109E+02 -.337E+00 -.782E+01 0.595E+00 -.918E-03 0.160E-02 0.162E-03
-.775E+02 0.367E+02 -.383E+02 0.822E+02 -.394E+02 0.386E+02 -.468E+01 0.263E+01 -.242E+00 0.529E-03 0.191E-02 0.225E-02
0.171E+02 0.489E+02 -.564E+02 -.210E+02 -.524E+02 0.579E+02 0.382E+01 0.351E+01 -.153E+01 -.786E-03 0.153E-02 0.224E-02
-.236E+02 -.311E+02 -.767E+02 0.237E+02 0.350E+02 0.803E+02 -.130E+00 -.390E+01 -.367E+01 -.520E-04 0.129E-02 0.140E-02
-.142E+02 -.763E+02 -.407E+02 0.134E+02 0.814E+02 0.421E+02 0.761E+00 -.512E+01 -.140E+01 0.275E-03 0.512E-03 0.564E-03
-.856E+02 -.590E+01 -.328E+02 0.908E+02 0.478E+01 0.336E+02 -.522E+01 0.111E+01 -.749E+00 0.108E-02 0.437E-03 0.600E-03
0.207E+01 0.634E+01 -.702E+02 -.484E+01 -.930E+01 0.738E+02 0.277E+01 0.297E+01 -.356E+01 0.693E-04 0.397E-03 0.880E-03
0.424E+02 -.122E+03 0.800E+01 -.453E+02 0.130E+03 -.843E+01 0.288E+01 -.779E+01 0.426E+00 -.668E-03 0.445E-03 0.329E-04
-.811E+02 -.958E+02 -.180E+02 0.858E+02 0.102E+03 0.210E+02 -.467E+01 -.619E+01 -.299E+01 0.725E-03 0.179E-03 -.194E-03
0.336E+02 0.771E+01 0.468E+02 -.365E+02 -.775E+01 -.477E+02 0.295E+01 0.364E-01 0.900E+00 -.406E-02 0.710E-02 -.214E-02
-.319E+02 -.575E+01 0.641E+02 0.337E+02 0.642E+01 -.665E+02 -.181E+01 -.668E+00 0.241E+01 0.505E-03 0.519E-02 -.383E-02
-.137E+02 0.543E+02 -.349E+02 0.148E+02 -.564E+02 0.368E+02 -.117E+01 0.210E+01 -.191E+01 0.275E-02 -.382E-02 0.105E-01
0.307E+02 0.201E+02 -.224E+02 -.330E+02 -.186E+02 0.238E+02 0.232E+01 -.157E+01 -.138E+01 -.621E-02 0.605E-02 0.892E-02
-.375E+02 0.237E+02 -.495E+02 0.381E+02 -.235E+02 0.525E+02 -.568E+00 -.220E+00 -.300E+01 0.319E-02 -.107E-03 0.534E-02
-.324E+02 0.597E+02 0.877E+01 0.327E+02 -.626E+02 -.961E+01 -.268E+00 0.294E+01 0.843E+00 0.507E-02 -.418E-02 0.616E-03
-.749E+02 -.489E+02 -.251E+02 0.778E+02 0.547E+02 0.284E+02 -.289E+01 -.577E+01 -.327E+01 0.517E-02 0.575E-02 0.225E-02
-.472E+02 0.540E+01 0.874E+02 0.479E+02 -.502E+01 -.946E+02 -.686E+00 -.382E+00 0.719E+01 0.391E-02 0.166E-02 -.636E-02
0.585E+02 -.449E+01 0.620E+02 -.632E+02 0.772E+01 -.663E+02 0.476E+01 -.325E+01 0.428E+01 -.207E-01 0.120E-01 -.188E-01
-.320E+02 0.783E+02 0.510E+02 0.356E+02 -.833E+02 -.545E+02 -.365E+01 0.506E+01 0.353E+01 0.120E-01 -.205E-01 -.158E-01
-----------------------------------------------------------------------------------------------
-.103E+03 -.632E+02 0.586E+01 -.995E-13 -.341E-12 -.320E-12 0.103E+03 0.631E+02 -.596E+01 -.311E+00 0.119E+00 0.900E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.85625 11.12497 6.19915 -0.014020 0.000162 -0.006516
10.72586 8.88767 8.37970 0.000931 0.006367 0.004759
13.64309 9.73746 5.91278 0.011064 -0.046378 0.003357
18.86826 12.72868 5.24596 0.000225 -0.002317 -0.010289
17.90713 10.83917 7.53030 -0.014463 0.008292 -0.007913
19.24345 14.83943 7.55140 -0.003544 -0.005274 -0.005900
10.15771 10.59194 7.85951 0.032198 0.006820 -0.008733
12.70577 11.34121 6.13289 0.075910 -0.019179 -0.016047
6.99622 10.64660 8.37369 0.001629 0.025687 -0.009738
5.73127 8.91898 10.49773 0.017169 -0.015073 0.013955
6.42180 7.73071 7.76042 0.015463 -0.009086 -0.009662
17.57576 11.47825 5.80691 0.071965 -0.045106 0.002440
18.69899 14.49818 5.79307 0.011910 0.011985 0.005828
17.40670 8.98052 3.70684 -0.007490 -0.028400 -0.002087
16.47310 6.29254 4.70298 -0.013406 -0.020890 -0.046649
19.41790 6.91234 4.73009 -0.008817 0.000691 0.007538
10.55206 11.72686 8.99962 -0.006687 -0.000628 -0.000602
8.50773 10.55427 7.75541 -0.010151 0.022650 -0.005475
13.09400 12.04141 7.61582 -0.008728 0.010960 0.027716
13.09674 12.36847 4.88621 -0.041158 0.055828 -0.018638
16.06728 12.19115 5.72571 0.003843 0.100024 -0.006956
17.59873 10.18861 4.80047 -0.006316 0.024537 0.008793
17.05337 14.79494 5.61996 -0.012853 -0.006296 0.002045
19.53468 15.48434 4.74595 -0.009014 -0.004153 0.000203
6.40485 9.08468 8.88592 -0.000286 0.000394 0.005883
6.24000 8.15921 6.10527 -0.004880 -0.010739 0.001009
4.21846 9.69998 10.79877 -0.005969 0.013197 0.000469
17.78156 7.41935 4.35165 0.006375 0.012652 -0.002421
20.65109 7.83429 3.96377 0.008920 0.014099 -0.010172
15.75248 5.42910 3.40091 0.012652 0.007753 0.012415
10.55583 10.41000 5.41434 0.007581 0.001181 0.002696
10.38733 12.09204 5.94394 0.008804 -0.008878 0.000495
11.44813 12.09552 8.85527 -0.003600 -0.006671 -0.001848
10.46433 8.11625 7.63985 0.000076 -0.007726 -0.003445
10.25470 8.61187 9.33550 -0.005225 -0.005785 0.001224
11.81608 8.86356 8.52944 -0.009364 -0.003297 -0.002409
14.72568 9.92936 5.86534 -0.056137 -0.005631 0.007826
13.35541 9.25170 4.96767 -0.006035 -0.014617 0.007645
13.45944 9.02585 6.73011 -0.018608 -0.016611 0.007683
14.01644 12.33356 7.70925 -0.004873 -0.036124 -0.009408
14.05594 12.42544 4.71597 -0.023021 -0.095357 0.021040
6.94376 11.53087 9.57756 0.002992 0.002289 0.000733
6.12979 11.20959 7.29888 -0.003315 0.000793 0.001620
5.52979 7.45741 10.71189 0.004506 0.002793 -0.000823
6.67747 9.50303 11.48811 0.005824 0.002702 -0.002404
7.72111 7.00096 7.84763 -0.004139 0.000800 0.000018
5.29458 6.83705 8.15890 -0.003088 0.007666 -0.001350
7.04979 8.44783 5.56260 0.009360 0.004461 -0.007832
5.39883 8.62250 5.77054 -0.003963 0.009154 -0.003771
4.19506 10.69172 11.02528 0.002930 0.011588 0.002731
3.37700 9.42514 10.29650 -0.003402 -0.005049 -0.001975
19.87075 12.36181 5.52767 -0.018477 0.000939 -0.003220
18.84623 12.74446 4.14084 -0.005403 -0.000598 0.009031
16.13457 13.17209 5.65156 0.061469 0.031732 0.018167
18.87072 10.30776 7.57044 -0.009053 0.006628 0.002227
17.12446 10.12814 7.83521 -0.011911 0.004639 0.001921
17.93483 11.64941 8.27437 -0.007479 0.006927 0.003833
19.08569 15.89490 7.82407 -0.001285 0.001427 0.000613
20.31125 14.61151 7.69208 -0.002926 -0.002017 -0.000696
18.67416 14.22835 8.26780 -0.002524 -0.001391 0.000923
16.74055 15.71222 5.57724 -0.005034 -0.000969 0.000411
20.06947 16.19969 5.12247 -0.001512 0.000820 -0.001700
15.97709 8.94287 3.27580 0.004415 -0.000659 -0.000540
18.28289 9.30229 2.54404 -0.000021 0.003847 0.002429
17.07190 5.27922 5.62207 0.001689 -0.003336 -0.000063
15.37080 7.05266 5.35285 -0.008314 0.003206 0.003894
19.69683 7.03338 6.19274 0.001898 0.005243 0.002993
19.53147 5.48378 4.30926 0.005969 -0.000639 -0.003217
21.04633 8.65215 4.41799 0.003195 -0.002240 0.001457
20.73942 7.89564 2.95318 -0.007297 -0.001852 0.001919
15.09083 5.89748 2.78592 0.016593 -0.015494 0.010359
16.27864 4.72233 2.89225 -0.013770 0.017527 0.002200
-----------------------------------------------------------------------------------
total drift: 0.035383 0.014060 -0.011597
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.7076447029 eV
energy without entropy= -383.7528195375 energy(sigma->0) = -383.72270298
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.671 1.494 0.013 2.178
2 0.672 1.504 0.017 2.194
3 0.672 1.505 0.017 2.195
4 0.671 1.493 0.013 2.177
5 0.672 1.505 0.017 2.194
6 0.671 1.504 0.017 2.193
7 0.666 0.957 0.332 1.956
8 0.673 0.960 0.316 1.949
9 0.673 0.965 0.275 1.914
10 0.679 0.982 0.236 1.896
11 0.679 0.981 0.236 1.896
12 0.664 0.956 0.334 1.954
13 0.672 0.959 0.317 1.948
14 0.672 0.965 0.278 1.915
15 0.678 0.982 0.237 1.898
16 0.679 0.979 0.239 1.897
17 1.245 2.947 0.011 4.202
18 1.233 2.980 0.004 4.217
19 1.243 2.945 0.010 4.199
20 1.246 2.942 0.011 4.199
21 1.244 2.946 0.010 4.200
22 1.230 2.990 0.004 4.224
23 1.241 2.955 0.010 4.205
24 1.245 2.944 0.010 4.200
25 0.976 2.186 0.006 3.168
26 0.961 2.240 0.014 3.215
27 0.964 2.230 0.014 3.208
28 0.974 2.198 0.006 3.178
29 0.960 2.244 0.014 3.217
30 0.963 2.240 0.014 3.217
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 0.162 0.002 0.000 0.164
39 0.162 0.002 0.000 0.164
40 0.154 0.006 0.000 0.160
41 0.152 0.006 0.000 0.158
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 0.151 0.001 0.000 0.152
46 0.151 0.001 0.000 0.152
47 0.152 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.161 0.004 0.000 0.165
51 0.161 0.004 0.000 0.165
52 0.159 0.002 0.000 0.161
53 0.158 0.002 0.000 0.160
54 0.146 0.006 0.000 0.153
55 0.161 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 0.164
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.153
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.152
68 0.152 0.001 0.000 0.153
69 0.161 0.004 0.000 0.165
70 0.161 0.004 0.000 0.165
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.08 55.79 3.04 91.91
total amount of memory used by VASP MPI-rank0 1508465. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7987. kBytes
fftplans : 324100. kBytes
grid : 807441. kBytes
one-center: 221. kBytes
wavefun : 338716. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 327.959
User time (sec): 322.469
System time (sec): 5.490
Elapsed time (sec): 328.017
Maximum memory used (kb): 2931240.
Average memory used (kb): N/A
Minor page faults: 265094
Major page faults: 0
Voluntary context switches: 3523