./iterations/neb0_image03_iter9_OUTCAR.out output for 42: 3.3A-->1.3A 712(amd-3) Si-CH3H...HO-Si two dimer closed (TSS for CH3...OH)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 00:21:14
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 1.87 7 1.88
2 0.358 0.444 0.559- 36 1.10 35 1.10 34 1.10 7 1.87
3 0.455 0.487 0.394- 37 1.10 39 1.10 38 1.10 8 1.87
4 0.629 0.636 0.350- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.597 0.542 0.502- 56 1.10 57 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 1.87 3 1.87
9 0.233 0.532 0.558- 43 1.49 42 1.50 18 1.64 25 1.74
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- 46 1.49 47 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 1.76
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 0.436 0.619 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 0.214 0.454 0.592- 9 1.74 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 1.76 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 0.468 0.621 0.315- 20 0.98
42 0.231 0.577 0.638- 9 1.50
43 0.204 0.561 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 0.368- 4 1.10
53 0.628 0.637 0.276- 4 1.10
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)
0.361927950 0.556258320 0.413218580
0.357542950 0.444394410 0.558663670
0.454774200 0.486649620 0.394205590
0.628934300 0.636404620 0.349697330
0.596858220 0.541963080 0.502014180
0.641431580 0.741936660 0.503410230
0.338561070 0.529629040 0.523907020
0.423671250 0.567029120 0.408792900
0.233140890 0.532273660 0.558287900
0.191051350 0.446001740 0.699789190
0.214078380 0.386634340 0.517297500
0.585985790 0.573873330 0.387188320
0.623297300 0.724941820 0.386239160
0.580181550 0.449065340 0.247084440
0.549104220 0.314640670 0.313645620
0.647297180 0.345575680 0.315391110
0.351748960 0.586373640 0.599967160
0.283681720 0.527894530 0.516943080
0.436440940 0.602100820 0.507840060
0.436439150 0.618691320 0.325664560
0.535677030 0.609861810 0.381688060
0.586593820 0.509381060 0.319962330
0.568415880 0.739705520 0.374685980
0.651126960 0.774197120 0.316393370
0.213529820 0.454292220 0.592421850
0.208013360 0.407902050 0.406956260
0.140624540 0.485044090 0.719974950
0.592699670 0.370909660 0.290084990
0.688345160 0.391746490 0.264229590
0.525121500 0.271465120 0.226654200
0.351884920 0.520509620 0.360964230
0.346278560 0.604587910 0.396258540
0.381602010 0.604760190 0.590345840
0.348814480 0.405814390 0.509314560
0.341807970 0.430591230 0.622358760
0.393859490 0.443176760 0.568620630
0.490730160 0.496452880 0.391077700
0.445156360 0.462504350 0.331205920
0.448578570 0.451205480 0.448753790
0.467230980 0.616510150 0.513904370
0.468459790 0.620770180 0.314520790
0.231484030 0.576596750 0.638499150
0.204328600 0.560526340 0.486574800
0.184355380 0.372881300 0.714131530
0.222612640 0.475181170 0.765894200
0.257374340 0.350043350 0.523148670
0.176490300 0.341905270 0.543922810
0.234996720 0.422429540 0.370843480
0.179985280 0.431171580 0.384709180
0.139855470 0.534638840 0.735012860
0.112589950 0.471264140 0.686439240
0.662308500 0.618075670 0.368490050
0.628180270 0.637203800 0.276081230
0.538056850 0.658910620 0.376894520
0.628980010 0.515408880 0.504727630
0.570763200 0.506422270 0.522358750
0.597789670 0.582485220 0.551630380
0.636178250 0.794723510 0.521605630
0.677024510 0.730546910 0.512802320
0.622454840 0.711393630 0.551190710
0.557990680 0.785579860 0.371821170
0.668965370 0.809959440 0.341473870
0.532571660 0.447105140 0.218383890
0.609420750 0.465100880 0.169632940
0.569054130 0.263924950 0.374766340
0.512333220 0.352614810 0.356848680
0.656550450 0.351686570 0.412872340
0.651059290 0.274177130 0.287257710
0.701563580 0.432599160 0.294555790
0.691290100 0.394757770 0.196844190
0.503021920 0.294801020 0.185740470
0.542592380 0.236100640 0.192772760
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)
0.36192795 0.55625832 0.41321858
0.35754295 0.44439441 0.55866367
0.45477420 0.48664962 0.39420559
0.62893430 0.63640462 0.34969733
0.59685822 0.54196308 0.50201418
0.64143158 0.74193666 0.50341023
0.33856107 0.52962904 0.52390702
0.42367125 0.56702912 0.40879290
0.23314089 0.53227366 0.55828790
0.19105135 0.44600174 0.69978919
0.21407838 0.38663434 0.51729750
0.58598579 0.57387333 0.38718832
0.62329730 0.72494182 0.38623916
0.58018155 0.44906534 0.24708444
0.54910422 0.31464067 0.31364562
0.64729718 0.34557568 0.31539111
0.35174896 0.58637364 0.59996716
0.28368172 0.52789453 0.51694308
0.43644094 0.60210082 0.50784006
0.43643915 0.61869132 0.32566456
0.53567703 0.60986181 0.38168806
0.58659382 0.50938106 0.31996233
0.56841588 0.73970552 0.37468598
0.65112696 0.77419712 0.31639337
0.21352982 0.45429222 0.59242185
0.20801336 0.40790205 0.40695626
0.14062454 0.48504409 0.71997495
0.59269967 0.37090966 0.29008499
0.68834516 0.39174649 0.26422959
0.52512150 0.27146512 0.22665420
0.35188492 0.52050962 0.36096423
0.34627856 0.60458791 0.39625854
0.38160201 0.60476019 0.59034584
0.34881448 0.40581439 0.50931456
0.34180797 0.43059123 0.62235876
0.39385949 0.44317676 0.56862063
0.49073016 0.49645288 0.39107770
0.44515636 0.46250435 0.33120592
0.44857857 0.45120548 0.44875379
0.46723098 0.61651015 0.51390437
0.46845979 0.62077018 0.31452079
0.23148403 0.57659675 0.63849915
0.20432860 0.56052634 0.48657480
0.18435538 0.37288130 0.71413153
0.22261264 0.47518117 0.76589420
0.25737434 0.35004335 0.52314867
0.17649030 0.34190527 0.54392281
0.23499672 0.42242954 0.37084348
0.17998528 0.43117158 0.38470918
0.13985547 0.53463884 0.73501286
0.11258995 0.47126414 0.68643924
0.66230850 0.61807567 0.36849005
0.62818027 0.63720380 0.27608123
0.53805685 0.65891062 0.37689452
0.62898001 0.51540888 0.50472763
0.57076320 0.50642227 0.52235875
0.59778967 0.58248522 0.55163038
0.63617825 0.79472351 0.52160563
0.67702451 0.73054691 0.51280232
0.62245484 0.71139363 0.55119071
0.55799068 0.78557986 0.37182117
0.66896537 0.80995944 0.34147387
0.53257166 0.44710514 0.21838389
0.60942075 0.46510088 0.16963294
0.56905413 0.26392495 0.37476634
0.51233322 0.35261481 0.35684868
0.65655045 0.35168657 0.41287234
0.65105929 0.27417713 0.28725771
0.70156358 0.43259916 0.29455579
0.69129010 0.39475777 0.19684419
0.50302192 0.29480102 0.18574047
0.54259238 0.23610064 0.19277276
position of ions in cartesian coordinates (Angst):
10.85783850 11.12516640 6.19827870
10.72628850 8.88788820 8.37995505
13.64322600 9.73299240 5.91308385
18.86802900 12.72809240 5.24545995
17.90574660 10.83926160 7.53021270
19.24294740 14.83873320 7.55115345
10.15683210 10.59258080 7.85860530
12.71013750 11.34058240 6.13189350
6.99422670 10.64547320 8.37431850
5.73154050 8.92003480 10.49683785
6.42235140 7.73268680 7.75946250
17.57957370 11.47746660 5.80782480
18.69891900 14.49883640 5.79358740
17.40544650 8.98130680 3.70626660
16.47312660 6.29281340 4.70468430
19.41891540 6.91151360 4.73086665
10.55246880 11.72747280 8.99950740
8.51045160 10.55789060 7.75414620
13.09322820 12.04201640 7.61760090
13.09317450 12.37382640 4.88496840
16.07031090 12.19723620 5.72532090
17.59781460 10.18762120 4.79943495
17.05247640 14.79411040 5.62028970
19.53380880 15.48394240 4.74590055
6.40589460 9.08584440 8.88632775
6.24040080 8.15804100 6.10434390
4.21873620 9.70088180 10.79962425
17.78099010 7.41819320 4.35127485
20.65035480 7.83492980 3.96344385
15.75364500 5.42930240 3.39981300
10.55654760 10.41019240 5.41446345
10.38835680 12.09175820 5.94387810
11.44806030 12.09520380 8.85518760
10.46443440 8.11628780 7.63971840
10.25423910 8.61182460 9.33538140
11.81578470 8.86353520 8.52930945
14.72190480 9.92905760 5.86616550
13.35469080 9.25008700 4.96808880
13.45735710 9.02410960 6.73130685
14.01692940 12.33020300 7.70856555
14.05379370 12.41540360 4.71781185
6.94452090 11.53193500 9.57748725
6.12985800 11.21052680 7.29862200
5.53066140 7.45762600 10.71197295
6.67837920 9.50362340 11.48841300
7.72123020 7.00086700 7.84723005
5.29470900 6.83810540 8.15884215
7.04990160 8.44859080 5.56265220
5.39955840 8.62343160 5.77063770
4.19566410 10.69277680 11.02519290
3.37769850 9.42528280 10.29658860
19.86925500 12.36151340 5.52735075
18.84540810 12.74407600 4.14121845
16.14170550 13.17821240 5.65341780
18.86940030 10.30817760 7.57091445
17.12289600 10.12844540 7.83538125
17.93369010 11.64970440 8.27445570
19.08534750 15.89447020 7.82408445
20.31073530 14.61093820 7.69203480
18.67364520 14.22787260 8.26786065
16.73972040 15.71159720 5.57731755
20.06896110 16.19918880 5.12210805
15.97714980 8.94210280 3.27575835
18.28262250 9.30201760 2.54449410
17.07162390 5.27849900 5.62149510
15.36999660 7.05229620 5.35273020
19.69651350 7.03373140 6.19308510
19.53177870 5.48354260 4.30886565
21.04690740 8.65198320 4.41833685
20.73870300 7.89515540 2.95266285
15.09065760 5.89602040 2.78610705
16.27777140 4.72201280 2.89159140
--------------------------------------------------------------------------------------------------------
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 1508461. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7983. 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 2391
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) : 0.1510246E+04 (-0.4352690E+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 = 15767.58920606
-Hartree energ DENC = -21285.66315499
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.91599335
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02260123
eigenvalues EBANDS = -1041.46845375
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1510.24614408 eV
energy without entropy = 1510.22354285 energy(sigma->0) = 1510.23861034
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 428
total energy-change (2. order) :-0.1255923E+04 (-0.1178350E+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 = 15767.58920606
-Hartree energ DENC = -21285.66315499
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.91599335
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02791665
eigenvalues EBANDS = -2297.39631046
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 254.32360278 eV
energy without entropy = 254.29568613 energy(sigma->0) = 254.31429723
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 356
total energy-change (2. order) :-0.6116852E+03 (-0.6075633E+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 = 15767.58920606
-Hartree energ DENC = -21285.66315499
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.91599335
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02664318
eigenvalues EBANDS = -2909.08025847
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -357.36161869 eV
energy without entropy = -357.38826187 energy(sigma->0) = -357.37049975
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.7592134E+02 (-0.7559390E+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 = 15767.58920606
-Hartree energ DENC = -21285.66315499
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.91599335
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03371973
eigenvalues EBANDS = -2985.00867043
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.28295410 eV
energy without entropy = -433.31667383 energy(sigma->0) = -433.29419401
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.1750551E+01 (-0.1747752E+01)
number of electron 183.9999947 magnetization
augmentation part 8.2895418 magnetization
Broyden mixing:
rms(total) = 0.42608E+01 rms(broyden)= 0.42582E+01
rms(prec ) = 0.44204E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15767.58920606
-Hartree energ DENC = -21285.66315499
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.91599335
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03394912
eigenvalues EBANDS = -2986.75945073
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.03350501 eV
energy without entropy = -435.06745413 energy(sigma->0) = -435.04482138
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.4584876E+02 (-0.1494060E+02)
number of electron 183.9999952 magnetization
augmentation part 6.4028805 magnetization
Broyden mixing:
rms(total) = 0.20798E+01 rms(broyden)= 0.20790E+01
rms(prec ) = 0.21173E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1513
1.1513
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15767.58920606
-Hartree energ DENC = -21711.36042099
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.21675945
PAW double counting = 10124.76960624 -9979.27466887
entropy T*S EENTRO = 0.04286347
eigenvalues EBANDS = -2535.40979868
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.18474773 eV
energy without entropy = -389.22761120 energy(sigma->0) = -389.19903556
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.3443476E+01 (-0.1251222E+01)
number of electron 183.9999952 magnetization
augmentation part 6.1075841 magnetization
Broyden mixing:
rms(total) = 0.10375E+01 rms(broyden)= 0.10373E+01
rms(prec ) = 0.10623E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2908
1.2908 1.2908
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15767.58920606
-Hartree energ DENC = -21851.32083391
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.40951745
PAW double counting = 15036.42813614 -14891.66291445
entropy T*S EENTRO = 0.04704243
eigenvalues EBANDS = -2399.47313078
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.74127147 eV
energy without entropy = -385.78831390 energy(sigma->0) = -385.75695228
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1424050E+01 (-0.1977527E+00)
number of electron 183.9999952 magnetization
augmentation part 6.2053144 magnetization
Broyden mixing:
rms(total) = 0.42201E+00 rms(broyden)= 0.42195E+00
rms(prec ) = 0.44080E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4856
2.2983 1.0793 1.0793
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15767.58920606
-Hartree energ DENC = -21922.48788521
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.36434656
PAW double counting = 17244.40201706 -17099.85454236
entropy T*S EENTRO = 0.04191836
eigenvalues EBANDS = -2330.61398757
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.31722151 eV
energy without entropy = -384.35913987 energy(sigma->0) = -384.33119430
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.5377929E+00 (-0.1044998E+00)
number of electron 183.9999952 magnetization
augmentation part 6.1744699 magnetization
Broyden mixing:
rms(total) = 0.11705E+00 rms(broyden)= 0.11682E+00
rms(prec ) = 0.13610E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3126
2.3236 1.0562 1.0562 0.8144
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15767.58920606
-Hartree energ DENC = -22006.58833650
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.64483539
PAW double counting = 18940.12664867 -18795.89175675
entropy T*S EENTRO = 0.03649917
eigenvalues EBANDS = -2249.93823024
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.77942860 eV
energy without entropy = -383.81592777 energy(sigma->0) = -383.79159499
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.6891844E-01 (-0.1135456E-01)
number of electron 183.9999951 magnetization
augmentation part 6.1661954 magnetization
Broyden mixing:
rms(total) = 0.75414E-01 rms(broyden)= 0.75305E-01
rms(prec ) = 0.92325E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2923
2.2427 1.4367 1.0468 1.0468 0.6884
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15767.58920606
-Hartree energ DENC = -22021.68051022
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.04826023
PAW double counting = 19000.53812390 -18856.27382851
entropy T*S EENTRO = 0.04599128
eigenvalues EBANDS = -2235.21945850
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.71051016 eV
energy without entropy = -383.75650144 energy(sigma->0) = -383.72584058
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.2591292E-01 (-0.8165332E-02)
number of electron 183.9999952 magnetization
augmentation part 6.1617557 magnetization
Broyden mixing:
rms(total) = 0.63531E-01 rms(broyden)= 0.63420E-01
rms(prec ) = 0.78215E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2212
2.1641 1.7264 1.0660 1.0660 0.6522 0.6522
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15767.58920606
-Hartree energ DENC = -22038.49129311
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.33487525
PAW double counting = 18983.16466865 -18838.82941476
entropy T*S EENTRO = 0.04775507
eigenvalues EBANDS = -2218.74209999
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.68459724 eV
energy without entropy = -383.73235231 energy(sigma->0) = -383.70051560
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.1553959E-01 (-0.4851333E-02)
number of electron 183.9999952 magnetization
augmentation part 6.1624559 magnetization
Broyden mixing:
rms(total) = 0.44028E-01 rms(broyden)= 0.43854E-01
rms(prec ) = 0.58379E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2303
2.2236 2.2236 1.1080 1.1080 0.7397 0.7397 0.4698
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15767.58920606
-Hartree energ DENC = -22048.22387059
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.49989322
PAW double counting = 18976.51910380 -18832.15480898
entropy T*S EENTRO = 0.04714918
eigenvalues EBANDS = -2209.18743593
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.66905765 eV
energy without entropy = -383.71620683 energy(sigma->0) = -383.68477404
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.1172929E-01 (-0.3574051E-02)
number of electron 183.9999952 magnetization
augmentation part 6.1610760 magnetization
Broyden mixing:
rms(total) = 0.40254E-01 rms(broyden)= 0.40120E-01
rms(prec ) = 0.51692E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2853
2.6127 2.6127 1.1526 1.1094 1.1094 0.6751 0.6751 0.3355
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15767.58920606
-Hartree energ DENC = -22063.71380768
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.76029575
PAW double counting = 18968.32116310 -18823.91804836
entropy T*S EENTRO = 0.05111122
eigenvalues EBANDS = -2193.98895405
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.65732836 eV
energy without entropy = -383.70843958 energy(sigma->0) = -383.67436544
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.2516778E-02 (-0.2834141E-02)
number of electron 183.9999951 magnetization
augmentation part 6.1595985 magnetization
Broyden mixing:
rms(total) = 0.53029E-01 rms(broyden)= 0.52816E-01
rms(prec ) = 0.61019E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2244
2.7832 2.6089 1.0957 1.0957 1.0369 1.0369 0.5263 0.5263 0.3101
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15767.58920606
-Hartree energ DENC = -22080.06334024
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.02292046
PAW double counting = 18957.63808006 -18813.20416567
entropy T*S EENTRO = 0.05599681
eigenvalues EBANDS = -2177.93521466
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.65481159 eV
energy without entropy = -383.71080839 energy(sigma->0) = -383.67347719
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.7480181E-03 (-0.2772911E-02)
number of electron 183.9999952 magnetization
augmentation part 6.1572206 magnetization
Broyden mixing:
rms(total) = 0.20657E-01 rms(broyden)= 0.20323E-01
rms(prec ) = 0.27026E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2051
3.1162 2.5419 1.1453 1.1453 1.0216 0.8799 0.8799 0.5019 0.5019 0.3173
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15767.58920606
-Hartree energ DENC = -22085.42534317
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.08785433
PAW double counting = 18950.48375525 -18806.04733311
entropy T*S EENTRO = 0.05417217
eigenvalues EBANDS = -2172.63808070
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.65406357 eV
energy without entropy = -383.70823574 energy(sigma->0) = -383.67212096
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 284
total energy-change (2. order) :-0.6969699E-02 (-0.8509381E-03)
number of electron 183.9999952 magnetization
augmentation part 6.1576743 magnetization
Broyden mixing:
rms(total) = 0.15183E-01 rms(broyden)= 0.15134E-01
rms(prec ) = 0.20657E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3136
3.8250 2.4731 1.8029 0.9954 0.9954 1.1844 1.0578 0.7960 0.5278 0.4736
0.3178
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15767.58920606
-Hartree energ DENC = -22092.44118298
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13812521
PAW double counting = 18933.97800373 -18789.52989648
entropy T*S EENTRO = 0.05682065
eigenvalues EBANDS = -2165.69381505
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.66103327 eV
energy without entropy = -383.71785391 energy(sigma->0) = -383.67997348
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.1194947E-01 (-0.6049002E-03)
number of electron 183.9999952 magnetization
augmentation part 6.1573446 magnetization
Broyden mixing:
rms(total) = 0.15636E-01 rms(broyden)= 0.15582E-01
rms(prec ) = 0.18934E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2802
4.0119 2.4555 2.0252 1.1184 1.1184 0.9788 0.9788 0.6878 0.6878 0.4925
0.4925 0.3143
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15767.58920606
-Hartree energ DENC = -22103.17719993
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21812321
PAW double counting = 18921.10954142 -18776.65658990
entropy T*S EENTRO = 0.06020295
eigenvalues EBANDS = -2155.05797216
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.67298274 eV
energy without entropy = -383.73318569 energy(sigma->0) = -383.69305039
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.3660822E-02 (-0.3368173E-03)
number of electron 183.9999952 magnetization
augmentation part 6.1573837 magnetization
Broyden mixing:
rms(total) = 0.10382E-01 rms(broyden)= 0.10339E-01
rms(prec ) = 0.13265E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2057
4.0504 2.4535 2.0382 1.1104 1.1104 0.9603 0.9603 0.7121 0.7121 0.5231
0.4768 0.3152 0.2516
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15767.58920606
-Hartree energ DENC = -22105.24643194
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.23050381
PAW double counting = 18920.70392490 -18776.25254040
entropy T*S EENTRO = 0.06269109
eigenvalues EBANDS = -2153.00570267
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.67664356 eV
energy without entropy = -383.73933465 energy(sigma->0) = -383.69754059
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 364
total energy-change (2. order) :-0.2894162E-02 (-0.6603807E-04)
number of electron 183.9999952 magnetization
augmentation part 6.1573041 magnetization
Broyden mixing:
rms(total) = 0.92158E-02 rms(broyden)= 0.92072E-02
rms(prec ) = 0.12218E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1717
4.0367 2.4473 2.0543 1.1135 1.1135 0.9888 0.9888 0.5384 0.5384 0.6459
0.6459 0.4981 0.4800 0.3141
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15767.58920606
-Hartree energ DENC = -22106.62036330
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.23438544
PAW double counting = 18921.72579815 -18777.27480510
entropy T*S EENTRO = 0.06409266
eigenvalues EBANDS = -2151.63955722
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.67953772 eV
energy without entropy = -383.74363038 energy(sigma->0) = -383.70090194
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) :-0.1703177E-02 (-0.4117658E-04)
number of electron 183.9999952 magnetization
augmentation part 6.1571927 magnetization
Broyden mixing:
rms(total) = 0.87355E-02 rms(broyden)= 0.87325E-02
rms(prec ) = 0.11751E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2389
4.0169 2.4442 1.8631 1.3352 1.3352 1.1513 1.1513 1.0201 1.0201 0.7391
0.7391 0.5688 0.3139 0.4519 0.4331
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15767.58920606
-Hartree energ DENC = -22107.26198491
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.23424732
PAW double counting = 18923.70803627 -18779.25703764
entropy T*S EENTRO = 0.06488636
eigenvalues EBANDS = -2151.00029995
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.68124090 eV
energy without entropy = -383.74612726 energy(sigma->0) = -383.70286969
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 380
total energy-change (2. order) :-0.3694067E-02 (-0.5517340E-04)
number of electron 183.9999952 magnetization
augmentation part 6.1568666 magnetization
Broyden mixing:
rms(total) = 0.62503E-02 rms(broyden)= 0.62431E-02
rms(prec ) = 0.84628E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3370
4.8918 2.5017 2.0859 1.5927 1.5927 1.5172 1.0791 1.0791 0.8196 0.8196
0.8772 0.7099 0.5906 0.3140 0.4607 0.4607
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15767.58920606
-Hartree energ DENC = -22108.83607585
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.23430093
PAW double counting = 18927.28174043 -18782.82963191
entropy T*S EENTRO = 0.06546290
eigenvalues EBANDS = -2149.43164312
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.68493497 eV
energy without entropy = -383.75039786 energy(sigma->0) = -383.70675593
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.8453519E-02 (-0.3232987E-03)
number of electron 183.9999952 magnetization
augmentation part 6.1557175 magnetization
Broyden mixing:
rms(total) = 0.25597E-01 rms(broyden)= 0.25529E-01
rms(prec ) = 0.28000E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2672
4.9000 2.5067 2.0641 1.6594 1.6594 1.4935 1.0751 1.0751 0.8378 0.8378
0.8806 0.6876 0.5981 0.4596 0.4596 0.3140 0.0337
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15767.58920606
-Hartree energ DENC = -22112.62623132
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.24166281
PAW double counting = 18928.64939438 -18784.19549403
entropy T*S EENTRO = 0.06377433
eigenvalues EBANDS = -2145.65740631
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.69338849 eV
energy without entropy = -383.75716282 energy(sigma->0) = -383.71464660
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.3547516E-03 (-0.1360827E-03)
number of electron 183.9999952 magnetization
augmentation part 6.1554251 magnetization
Broyden mixing:
rms(total) = 0.27086E-01 rms(broyden)= 0.27083E-01
rms(prec ) = 0.29531E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1993
4.9399 2.5012 2.0810 1.6186 1.6186 1.4557 1.0817 1.0817 0.8611 0.8611
0.8725 0.6719 0.5997 0.4578 0.4578 0.3140 0.0603 0.0530
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15767.58920606
-Hartree energ DENC = -22112.60711179
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.24177023
PAW double counting = 18928.64998950 -18784.19611056
entropy T*S EENTRO = 0.06379771
eigenvalues EBANDS = -2145.67628049
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.69303373 eV
energy without entropy = -383.75683145 energy(sigma->0) = -383.71429964
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.1377326E-03 (-0.4134495E-05)
number of electron 183.9999952 magnetization
augmentation part 6.1553393 magnetization
Broyden mixing:
rms(total) = 0.26935E-01 rms(broyden)= 0.26935E-01
rms(prec ) = 0.29315E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1711
5.0098 2.5760 2.1694 1.5670 1.5670 1.3671 1.0848 1.0848 0.8892 0.8892
0.7975 0.7045 0.5532 0.3140 0.4559 0.4263 0.4263 0.1845 0.1845
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15767.58920606
-Hartree energ DENC = -22112.64365081
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.24278297
PAW double counting = 18928.88794321 -18784.43458575
entropy T*S EENTRO = 0.06379825
eigenvalues EBANDS = -2145.64009553
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.69289600 eV
energy without entropy = -383.75669425 energy(sigma->0) = -383.71416208
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) :-0.7847328E-04 (-0.2339881E-05)
number of electron 183.9999952 magnetization
augmentation part 6.1553199 magnetization
Broyden mixing:
rms(total) = 0.27668E-01 rms(broyden)= 0.27668E-01
rms(prec ) = 0.30188E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2351
5.2808 2.5940 2.2124 1.6574 1.6574 0.8566 0.8566 1.3581 1.0577 1.0577
0.8313 0.8313 0.8414 0.8414 0.7909 0.5995 0.4619 0.4619 0.3140 0.1398
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15767.58920606
-Hartree energ DENC = -22112.69421789
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.24238759
PAW double counting = 18927.99688184 -18783.54319181
entropy T*S EENTRO = 0.06376228
eigenvalues EBANDS = -2145.58950814
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.69297447 eV
energy without entropy = -383.75673676 energy(sigma->0) = -383.71422857
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.5379700E-02 (-0.5624366E-03)
number of electron 183.9999952 magnetization
augmentation part 6.1532902 magnetization
Broyden mixing:
rms(total) = 0.47865E-01 rms(broyden)= 0.47862E-01
rms(prec ) = 0.49754E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1976
5.2548 2.6390 2.1609 1.7452 1.7452 0.9293 0.9293 1.2693 1.0404 1.0404
0.8960 0.8960 0.8669 0.7088 0.7088 0.5892 0.4647 0.4647 0.3140 0.3467
0.1402
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15767.58920606
-Hartree energ DENC = -22113.56709401
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25231035
PAW double counting = 18948.03367946 -18803.59287914
entropy T*S EENTRO = 0.06357133
eigenvalues EBANDS = -2144.71885383
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.69835418 eV
energy without entropy = -383.76192551 energy(sigma->0) = -383.71954462
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.2423873E-03 (-0.6858588E-04)
number of electron 183.9999952 magnetization
augmentation part 6.1535425 magnetization
Broyden mixing:
rms(total) = 0.49925E-01 rms(broyden)= 0.49925E-01
rms(prec ) = 0.51920E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1447
5.2534 2.6380 2.1631 1.7403 1.7403 0.9316 0.9316 1.2726 1.0401 1.0401
0.8990 0.8990 0.8626 0.7062 0.7062 0.5894 0.4651 0.4651 0.3140 0.3677
0.1402 0.0179
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15767.58920606
-Hartree energ DENC = -22113.57110844
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25238662
PAW double counting = 18948.00466257 -18803.56423184
entropy T*S EENTRO = 0.06355432
eigenvalues EBANDS = -2144.71477144
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.69859656 eV
energy without entropy = -383.76215088 energy(sigma->0) = -383.71978134
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) : 0.5113379E-04 (-0.1622820E-05)
number of electron 183.9999952 magnetization
augmentation part 6.1535621 magnetization
Broyden mixing:
rms(total) = 0.49883E-01 rms(broyden)= 0.49883E-01
rms(prec ) = 0.51841E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1333
5.2689 2.6384 2.1705 1.8124 1.8124 0.9360 0.9360 1.2793 1.0102 1.0102
0.9223 0.9223 0.8679 0.7008 0.7008 0.5882 0.5043 0.4567 0.4567 0.3140
0.3081 0.3081 0.1404
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15767.58920606
-Hartree energ DENC = -22113.55874354
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25233384
PAW double counting = 18948.04710329 -18803.60667216
entropy T*S EENTRO = 0.06356189
eigenvalues EBANDS = -2144.72704040
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.69854543 eV
energy without entropy = -383.76210732 energy(sigma->0) = -383.71973273
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.8703142E-03 (-0.1873018E-04)
number of electron 183.9999952 magnetization
augmentation part 6.1531841 magnetization
Broyden mixing:
rms(total) = 0.55391E-01 rms(broyden)= 0.55391E-01
rms(prec ) = 0.57555E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2092
6.1260 2.6888 1.2011 2.1752 2.0355 1.1968 1.1968 0.7646 0.7646 1.1826
1.1826 1.0194 1.0194 0.6760 0.6760 0.8460 0.8460 0.8122 0.6169 0.6169
0.3140 0.4615 0.4615 0.1404
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15767.58920606
-Hartree energ DENC = -22113.62586123
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25393706
PAW double counting = 18949.94643912 -18805.50810816
entropy T*S EENTRO = 0.06342831
eigenvalues EBANDS = -2144.66016249
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.69941574 eV
energy without entropy = -383.76284406 energy(sigma->0) = -383.72055851
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.2315104E-02 (-0.1097379E-02)
number of electron 183.9999952 magnetization
augmentation part 6.1553634 magnetization
Broyden mixing:
rms(total) = 0.27767E-01 rms(broyden)= 0.27719E-01
rms(prec ) = 0.28298E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2117
6.3585 2.8960 2.4084 1.5114 1.7640 1.1562 1.1562 1.2062 1.2062 0.7421
0.7421 0.9870 0.9870 0.8783 0.8783 0.7290 0.7290 0.7089 0.6341 0.6341
0.6019 0.3140 0.4616 0.4616 0.1404
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15767.58920606
-Hartree energ DENC = -22113.58395102
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.24455713
PAW double counting = 18943.15602025 -18798.70799113
entropy T*S EENTRO = 0.06480340
eigenvalues EBANDS = -2144.70145093
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.69710064 eV
energy without entropy = -383.76190404 energy(sigma->0) = -383.71870177
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.3406516E-03 (-0.2142527E-03)
number of electron 183.9999952 magnetization
augmentation part 6.1557631 magnetization
Broyden mixing:
rms(total) = 0.14342E-01 rms(broyden)= 0.14333E-01
rms(prec ) = 0.14734E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1742
6.3927 2.9133 2.4120 1.5639 1.6567 1.1357 1.1357 1.2200 1.2200 0.7297
0.7297 0.9993 0.9993 0.9001 0.9001 0.7355 0.7355 0.7153 0.5979 0.5979
0.6032 0.4616 0.4616 0.3140 0.1404 0.2592
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15767.58920606
-Hartree energ DENC = -22113.68865230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.23894243
PAW double counting = 18937.29287700 -18792.84118564
entropy T*S EENTRO = 0.06494200
eigenvalues EBANDS = -2144.59527644
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.69744129 eV
energy without entropy = -383.76238329 energy(sigma->0) = -383.71908863
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) :-0.1426375E-03 (-0.9173132E-05)
number of electron 183.9999952 magnetization
augmentation part 6.1557907 magnetization
Broyden mixing:
rms(total) = 0.12701E-01 rms(broyden)= 0.12701E-01
rms(prec ) = 0.13063E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1984
6.5177 2.9462 1.7137 2.4500 1.1192 1.1192 1.5745 0.7810 0.7810 1.0225
1.0225 1.2317 1.2317 0.9006 0.9006 0.9305 0.9305 0.6488 0.6488 0.6368
0.6368 0.6171 0.6171 0.3140 0.4615 0.4615 0.1404
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15767.58920606
-Hartree energ DENC = -22113.71077879
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.23780062
PAW double counting = 18936.16892098 -18791.71642916
entropy T*S EENTRO = 0.06491970
eigenvalues EBANDS = -2144.57292894
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.69758393 eV
energy without entropy = -383.76250363 energy(sigma->0) = -383.71922383
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.9723003E-03 (-0.1272775E-04)
number of electron 183.9999952 magnetization
augmentation part 6.1559626 magnetization
Broyden mixing:
rms(total) = 0.90476E-02 rms(broyden)= 0.90471E-02
rms(prec ) = 0.93573E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2679
6.9652 3.1851 1.9695 2.2931 1.8458 1.8458 1.0918 1.0918 1.3768 1.3768
0.8320 0.8320 1.1287 0.9505 0.9505 0.9044 0.9044 0.6768 0.6768 0.8090
0.6067 0.6067 0.6022 0.6022 0.3140 0.4615 0.4615 0.1404
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15767.58920606
-Hartree energ DENC = -22113.83676198
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.23384429
PAW double counting = 18932.80472750 -18788.35064446
entropy T*S EENTRO = 0.06490153
eigenvalues EBANDS = -2144.44553476
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.69855623 eV
energy without entropy = -383.76345776 energy(sigma->0) = -383.72019007
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.2791394E-02 (-0.5967562E-03)
number of electron 183.9999952 magnetization
augmentation part 6.1577682 magnetization
Broyden mixing:
rms(total) = 0.23126E-01 rms(broyden)= 0.23115E-01
rms(prec ) = 0.23853E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2363
6.9971 3.2758 1.9776 2.3595 1.7846 1.7846 1.0950 1.0950 1.3901 1.3901
0.8344 0.8344 1.0820 0.9459 0.9459 0.9146 0.9146 0.6756 0.6756 0.6926
0.6926 0.6013 0.5463 0.5463 0.3140 0.4614 0.4614 0.1404 0.4236
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15767.58920606
-Hartree energ DENC = -22113.76470774
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21297148
PAW double counting = 18916.11873663 -18771.65367057
entropy T*S EENTRO = 0.06569004
eigenvalues EBANDS = -2144.51127913
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.70134762 eV
energy without entropy = -383.76703766 energy(sigma->0) = -383.72324430
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.1643770E-03 (-0.4568528E-04)
number of electron 183.9999952 magnetization
augmentation part 6.1574738 magnetization
Broyden mixing:
rms(total) = 0.24272E-01 rms(broyden)= 0.24272E-01
rms(prec ) = 0.24972E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2345
7.3069 3.2952 1.9931 2.3032 1.7881 1.7881 1.1072 1.1072 0.8309 0.8309
1.2485 1.2485 1.2173 1.0928 1.0928 1.0058 0.6607 0.6607 0.6259 0.6259
0.7024 0.7024 0.6562 0.6562 0.3140 0.4614 0.4614 0.5551 0.5551 0.1404
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15767.58920606
-Hartree energ DENC = -22113.83984615
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21332018
PAW double counting = 18916.83617943 -18772.37149814
entropy T*S EENTRO = 0.06561689
eigenvalues EBANDS = -2144.43619588
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.70151200 eV
energy without entropy = -383.76712889 energy(sigma->0) = -383.72338430
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.5575296E-03 (-0.1401641E-04)
number of electron 183.9999952 magnetization
augmentation part 6.1576195 magnetization
Broyden mixing:
rms(total) = 0.27461E-01 rms(broyden)= 0.27460E-01
rms(prec ) = 0.28226E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2745
7.4053 3.4024 2.0039 2.3172 1.9740 1.9740 1.1063 1.1063 1.5131 1.5131
0.8231 0.8231 1.1679 1.1679 1.2207 0.9503 0.9503 0.8179 0.8179 0.6770
0.6770 0.6127 0.6127 0.7259 0.6966 0.6031 0.3140 0.4615 0.4615 0.4739
0.1404
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15767.58920606
-Hartree energ DENC = -22113.91787469
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21096279
PAW double counting = 18914.68326982 -18770.21744039
entropy T*S EENTRO = 0.06570333
eigenvalues EBANDS = -2144.35760205
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.70206953 eV
energy without entropy = -383.76777286 energy(sigma->0) = -383.72397064
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.1161680E-02 (-0.2121463E-04)
number of electron 183.9999952 magnetization
augmentation part 6.1574042 magnetization
Broyden mixing:
rms(total) = 0.29258E-01 rms(broyden)= 0.29258E-01
rms(prec ) = 0.30067E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2653
7.4127 3.5098 2.0022 2.1185 2.1185 2.2048 1.6003 1.6003 1.1100 1.1100
0.8235 0.8235 1.1729 1.1729 1.1528 1.1528 0.8317 0.8317 0.6771 0.6771
0.7899 0.7899 0.6121 0.6121 0.3140 0.5835 0.5835 0.4615 0.4615 0.5189
0.5189 0.1404
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15767.58920606
-Hartree energ DENC = -22114.00407773
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20972127
PAW double counting = 18913.11344209 -18768.64891737
entropy T*S EENTRO = 0.06567753
eigenvalues EBANDS = -2144.26998865
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.70323121 eV
energy without entropy = -383.76890874 energy(sigma->0) = -383.72512372
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.2173558E-03 (-0.3323229E-05)
number of electron 183.9999952 magnetization
augmentation part 6.1572724 magnetization
Broyden mixing:
rms(total) = 0.28599E-01 rms(broyden)= 0.28599E-01
rms(prec ) = 0.29433E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2818
7.3647 3.4833 1.9971 2.6146 2.6146 2.2773 1.9832 1.1131 1.1131 0.8246
0.8246 1.1767 1.1767 1.1983 1.1983 1.0198 0.8452 0.8452 0.7304 0.7304
0.6705 0.6705 0.7738 0.7738 0.5829 0.5829 0.3140 0.6455 0.5956 0.4615
0.4615 0.4957 0.1404
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15767.58920606
-Hartree energ DENC = -22114.00398094
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20964634
PAW double counting = 18913.13497531 -18768.67156854
entropy T*S EENTRO = 0.06572798
eigenvalues EBANDS = -2144.26916037
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.70344856 eV
energy without entropy = -383.76917655 energy(sigma->0) = -383.72535789
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.1623499E-03 (-0.1504976E-04)
number of electron 183.9999952 magnetization
augmentation part 6.1569006 magnetization
Broyden mixing:
rms(total) = 0.23658E-01 rms(broyden)= 0.23658E-01
rms(prec ) = 0.24423E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2959
7.3463 3.4376 2.9825 2.9825 1.9924 2.3349 1.9478 1.1076 1.1076 1.3049
1.3049 0.8246 0.8246 1.1847 1.1847 0.8544 0.8544 0.8930 0.8930 0.1404
0.8930 0.8930 0.6697 0.6697 0.5969 0.5969 0.7157 0.3140 0.5899 0.5899
0.5980 0.4615 0.4615 0.5081
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15767.58920606
-Hartree energ DENC = -22114.06226432
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21327701
PAW double counting = 18915.47688263 -18771.01691264
entropy T*S EENTRO = 0.06565831
eigenvalues EBANDS = -2144.21083886
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.70328621 eV
energy without entropy = -383.76894453 energy(sigma->0) = -383.72517232
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.2168047E-03 (-0.2445088E-04)
number of electron 183.9999952 magnetization
augmentation part 6.1565443 magnetization
Broyden mixing:
rms(total) = 0.18061E-01 rms(broyden)= 0.18061E-01
rms(prec ) = 0.18724E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3277
7.5496 3.3040 3.3040 3.4640 1.9883 2.2496 2.2496 1.4024 1.4024 1.1060
1.1060 0.8241 0.8241 1.2098 1.2098 0.9515 0.9515 0.1404 0.9145 0.9145
0.9197 0.9197 0.6787 0.6787 0.6621 0.6621 0.7495 0.3140 0.5813 0.5813
0.6380 0.5915 0.4615 0.4615 0.5050
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15767.58920606
-Hartree energ DENC = -22114.11778168
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21727441
PAW double counting = 18917.93859498 -18773.48180133
entropy T*S EENTRO = 0.06558102
eigenvalues EBANDS = -2144.15584846
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.70306941 eV
energy without entropy = -383.76865043 energy(sigma->0) = -383.72492975
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.1845983E-03 (-0.4696650E-04)
number of electron 183.9999952 magnetization
augmentation part 6.1560883 magnetization
Broyden mixing:
rms(total) = 0.10613E-01 rms(broyden)= 0.10611E-01
rms(prec ) = 0.11026E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3453
7.6935 3.4653 3.4653 3.5960 1.9859 2.2471 2.2471 1.1095 1.1095 1.3622
1.3622 0.8240 0.8240 1.3466 1.3466 1.1301 1.1301 0.1404 0.9521 0.8323
0.8323 0.6766 0.6766 0.8507 0.7936 0.7936 0.7397 0.7397 0.3140 0.5870
0.5870 0.6481 0.6001 0.4615 0.4615 0.5006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15767.58920606
-Hartree energ DENC = -22114.25686812
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22205807
PAW double counting = 18921.55403933 -18777.10044351
entropy T*S EENTRO = 0.06540055
eigenvalues EBANDS = -2144.01798278
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.70288481 eV
energy without entropy = -383.76828536 energy(sigma->0) = -383.72468499
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.7545495E-05 (-0.4466975E-04)
number of electron 183.9999952 magnetization
augmentation part 6.1558778 magnetization
Broyden mixing:
rms(total) = 0.50479E-02 rms(broyden)= 0.50413E-02
rms(prec ) = 0.51894E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3678
7.9336 3.6721 3.6721 3.9286 1.9850 2.3839 2.3839 1.4142 1.4142 1.5698
1.1099 1.1099 0.8241 0.8241 1.1646 1.1646 1.1280 1.1280 0.1404 0.8418
0.8418 0.8992 0.6755 0.6755 0.7815 0.7815 0.6500 0.6500 0.3140 0.5946
0.5946 0.6709 0.6709 0.5916 0.4615 0.4615 0.5019
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15767.58920606
-Hartree energ DENC = -22114.36611725
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22496465
PAW double counting = 18925.04945690 -18780.59761968
entropy T*S EENTRO = 0.06514128
eigenvalues EBANDS = -2143.90961482
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.70287727 eV
energy without entropy = -383.76801854 energy(sigma->0) = -383.72459103
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1050829E-03 (-0.1356316E-04)
number of electron 183.9999952 magnetization
augmentation part 6.1558341 magnetization
Broyden mixing:
rms(total) = 0.33791E-02 rms(broyden)= 0.33733E-02
rms(prec ) = 0.34607E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3690
7.9736 3.9485 3.9485 3.9895 1.9845 2.4307 2.4307 1.6264 1.4215 1.4215
1.1098 1.1098 0.8241 0.8241 1.1681 1.1681 1.1224 1.1224 0.1404 0.8580
0.8580 0.9126 0.6782 0.6782 0.7435 0.7435 0.6737 0.6737 0.3140 0.6758
0.6758 0.5914 0.5914 0.5839 0.5839 0.4615 0.4615 0.5007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15767.58920606
-Hartree energ DENC = -22114.45457507
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22538069
PAW double counting = 18926.77296412 -18782.32067498
entropy T*S EENTRO = 0.06496333
eigenvalues EBANDS = -2143.82195209
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.70298235 eV
energy without entropy = -383.76794568 energy(sigma->0) = -383.72463679
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.8967427E-04 (-0.2400358E-04)
number of electron 183.9999952 magnetization
augmentation part 6.1556007 magnetization
Broyden mixing:
rms(total) = 0.67706E-02 rms(broyden)= 0.67676E-02
rms(prec ) = 0.70190E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3790
7.9966 4.1772 4.1772 4.1720 1.9843 2.4794 2.4794 1.1099 1.1099 1.3943
1.3943 0.8241 0.8241 1.3775 1.3224 1.3224 1.0925 1.0925 1.0047 1.0047
0.1404 0.9089 0.6775 0.6775 0.7728 0.7728 0.7068 0.7068 0.3140 0.6863
0.6863 0.5786 0.5786 0.6081 0.6081 0.5889 0.4615 0.4615 0.5048
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15767.58920606
-Hartree energ DENC = -22114.50244852
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22691238
PAW double counting = 18928.99827432 -18784.54669532
entropy T*S EENTRO = 0.06481005
eigenvalues EBANDS = -2143.77483659
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.70307202 eV
energy without entropy = -383.76788208 energy(sigma->0) = -383.72467537
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 260
total energy-change (2. order) :-0.9435863E-04 (-0.2334812E-05)
number of electron 183.9999952 magnetization
augmentation part 6.1557058 magnetization
Broyden mixing:
rms(total) = 0.60948E-02 rms(broyden)= 0.60947E-02
rms(prec ) = 0.63205E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3929
8.1094 4.1414 4.1414 4.2817 1.9843 2.5688 2.5688 1.8136 1.8136 1.1101
1.1101 1.3703 1.3703 0.8241 0.8241 1.1963 1.0467 1.0467 0.1404 1.0276
1.0276 0.8739 0.8739 0.7935 0.7935 0.6762 0.6762 0.7533 0.7533 0.6565
0.6565 0.3140 0.5898 0.5898 0.6254 0.6062 0.4615 0.4615 0.5365 0.5071
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15767.58920606
-Hartree energ DENC = -22114.49645695
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22638566
PAW double counting = 18929.29404311 -18784.84151561
entropy T*S EENTRO = 0.06483228
eigenvalues EBANDS = -2143.78136652
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.70316638 eV
energy without entropy = -383.76799866 energy(sigma->0) = -383.72477714
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.1197134E-03 (-0.1637032E-05)
number of electron 183.9999952 magnetization
augmentation part 6.1557585 magnetization
Broyden mixing:
rms(total) = 0.53066E-02 rms(broyden)= 0.53063E-02
rms(prec ) = 0.54695E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4275
8.3943 4.9068 4.2179 4.2179 1.9844 2.8433 2.5600 2.0012 2.0012 1.1101
1.1101 1.3619 1.3619 0.8241 0.8241 1.2112 1.2112 1.0645 1.0645 0.1404
0.9881 0.9881 0.8243 0.8243 0.6770 0.6770 0.8491 0.7988 0.7988 0.6693
0.6693 0.3140 0.5881 0.5881 0.6276 0.6114 0.6114 0.5847 0.4615 0.4615
0.5059
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15767.58920606
-Hartree energ DENC = -22114.48899445
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22575890
PAW double counting = 18928.96011093 -18784.50700398
entropy T*S EENTRO = 0.06489898
eigenvalues EBANDS = -2143.78896813
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.70328610 eV
energy without entropy = -383.76818507 energy(sigma->0) = -383.72491909
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.6408685E-04 (-0.2230245E-04)
number of electron 183.9999952 magnetization
augmentation part 6.1562113 magnetization
Broyden mixing:
rms(total) = 0.78255E-03 rms(broyden)= 0.76405E-03
rms(prec ) = 0.79459E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4159
8.4819 5.1092 4.2576 4.2576 1.9844 2.7315 2.4945 2.1157 2.1157 1.1101
1.1101 1.3500 1.3500 0.8241 0.8241 1.1558 1.1558 1.0350 1.0350 1.0880
1.0880 0.1404 0.8004 0.8004 0.6768 0.6768 0.8049 0.8049 0.8552 0.6635
0.6635 0.7055 0.7055 0.3140 0.5909 0.5909 0.5934 0.4615 0.4615 0.5055
0.4895 0.4895
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15767.58920606
-Hartree energ DENC = -22114.42660886
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22240200
PAW double counting = 18926.65625222 -18782.20090369
entropy T*S EENTRO = 0.06505093
eigenvalues EBANDS = -2143.85045444
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.70335018 eV
energy without entropy = -383.76840111 energy(sigma->0) = -383.72503382
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
eigenvalue-minimisations : 268
total energy-change (2. order) :-0.1765194E-04 (-0.1375806E-05)
number of electron 183.9999952 magnetization
augmentation part 6.1561454 magnetization
Broyden mixing:
rms(total) = 0.74915E-03 rms(broyden)= 0.74841E-03
rms(prec ) = 0.77531E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3980
8.5148 5.1393 4.2750 4.2750 1.9844 2.5684 2.5684 2.1514 2.1514 1.1101
1.1101 1.3522 1.3522 0.8241 0.8241 1.1593 1.1593 1.0196 1.0196 1.0660
1.0660 0.1404 0.8179 0.8179 0.6748 0.6748 0.7315 0.7315 0.6939 0.6939
0.7460 0.7460 0.3140 0.5935 0.5935 0.6023 0.6023 0.6180 0.6180 0.5862
0.4615 0.4615 0.5063
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15767.58920606
-Hartree energ DENC = -22114.42992136
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22217696
PAW double counting = 18926.38028690 -18781.92490110
entropy T*S EENTRO = 0.06504144
eigenvalues EBANDS = -2143.84696232
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.70336783 eV
energy without entropy = -383.76840928 energy(sigma->0) = -383.72504831
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1131668E-04 (-0.1195303E-06)
number of electron 183.9999952 magnetization
augmentation part 6.1561285 magnetization
Broyden mixing:
rms(total) = 0.62566E-03 rms(broyden)= 0.62562E-03
rms(prec ) = 0.64608E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4169
8.6164 5.5439 4.1702 4.1702 1.9844 2.8732 2.5156 1.7110 1.7110 1.7081
1.1101 1.1101 1.3097 1.3097 0.8241 0.8241 1.3784 1.3784 1.0483 1.0483
1.1012 1.1012 0.1404 0.8609 0.8609 0.8541 0.8541 0.6773 0.6773 0.7876
0.7876 0.6762 0.6762 0.3140 0.5908 0.5908 0.6769 0.6769 0.5902 0.4615
0.4615 0.5067 0.5371 0.5371
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15767.58920606
-Hartree energ DENC = -22114.43119817
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22221749
PAW double counting = 18926.57028435 -18782.11492410
entropy T*S EENTRO = 0.06503659
eigenvalues EBANDS = -2143.84570696
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.70337915 eV
energy without entropy = -383.76841574 energy(sigma->0) = -383.72505801
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 50) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.3015928E-04 (-0.1090827E-05)
number of electron 183.9999952 magnetization
augmentation part 6.1560173 magnetization
Broyden mixing:
rms(total) = 0.77949E-03 rms(broyden)= 0.77899E-03
rms(prec ) = 0.79612E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4249
8.6157 5.5770 4.4374 4.4374 2.8470 0.8962 1.8803 1.8803 1.7270 1.2066
1.2066 0.9652 0.9652 1.5238 1.3159 1.3159 0.1806 1.1421 1.1421 0.9492
0.9492 0.8019 0.8019 0.6936 0.6936 0.8728 0.2575 0.8070 0.6696 0.6696
0.7252 0.7252 0.6040 0.6040 0.3426 0.5937 0.5937 0.4185 0.5016 0.4586
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15767.58920606
-Hartree energ DENC = -22114.44051365
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22305226
PAW double counting = 18927.13506615 -18782.68032123
entropy T*S EENTRO = 0.06501440
eigenvalues EBANDS = -2143.83661890
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.70340931 eV
energy without entropy = -383.76842371 energy(sigma->0) = -383.72508078
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 51) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.3415877E-05 (-0.1805740E-06)
number of electron 183.9999952 magnetization
augmentation part 6.1560173 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15767.58920606
-Hartree energ DENC = -22114.43593763
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22285386
PAW double counting = 18926.73255059 -18782.27787223
entropy T*S EENTRO = 0.06502495
eigenvalues EBANDS = -2143.84094392
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.70341273 eV
energy without entropy = -383.76843768 energy(sigma->0) = -383.72508771
--------------------------------------------------------------------------------------------------------
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 -57.1459 2 -57.1762 3 -57.3039 4 -57.9503 5 -57.8565
6 -58.2782 7 -92.8044 8 -92.8880 9 -93.1921 10 -93.0480
11 -93.0210 12 -93.5753 13 -93.8523 14 -93.3586 15 -93.0466
16 -93.0488 17 -79.0325 18 -79.6965 19 -79.8247 20 -79.4593
21 -80.0501 22 -80.1026 23 -80.8051 24 -80.5381 25 -72.2358
26 -72.4271 27 -72.5918 28 -72.1174 29 -72.4717 30 -72.5451
31 -41.2629 32 -41.1766 33 -43.1623 34 -41.0073 35 -40.9769
36 -41.0342 37 -41.1415 38 -41.1346 39 -41.1356 40 -44.1463
41 -43.6779 42 -39.9456 43 -39.8612 44 -40.0551 45 -40.0380
46 -39.9659 47 -40.0345 48 -43.1183 49 -43.1367 50 -43.2521
51 -43.2667 52 -42.0510 53 -41.9755 54 -43.9452 55 -41.6490
56 -41.6073 57 -41.6934 58 -42.0916 59 -42.0630 60 -42.0399
61 -45.1060 62 -44.9572 63 -40.1289 64 -40.0778 65 -40.1144
66 -40.0674 67 -40.0088 68 -39.9692 69 -43.2387 70 -43.2081
71 -43.2342 72 -43.2508
E-fermi : -5.4339 XC(G=0): -1.0327 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3269 2.00000
2 -24.8036 2.00000
3 -24.5497 2.00000
4 -24.3245 2.00000
5 -24.0154 2.00000
6 -23.9176 2.00000
7 -23.7295 2.00000
8 -23.3261 2.00000
9 -20.7490 2.00000
10 -20.7402 2.00000
11 -20.5868 2.00000
12 -20.5669 2.00000
13 -19.7851 2.00000
14 -19.7684 2.00000
15 -17.5662 2.00000
16 -17.0929 2.00000
17 -16.7257 2.00000
18 -16.6861 2.00000
19 -16.2579 2.00000
20 -15.9233 2.00000
21 -14.1084 2.00000
22 -13.7152 2.00000
23 -13.5175 2.00000
24 -12.9858 2.00000
25 -12.9636 2.00000
26 -12.8780 2.00000
27 -12.6818 2.00000
28 -12.5766 2.00000
29 -12.2575 2.00000
30 -12.0302 2.00000
31 -11.6805 2.00000
32 -11.6663 2.00000
33 -11.6551 2.00000
34 -11.6281 2.00000
35 -11.5383 2.00000
36 -11.4393 2.00000
37 -10.8700 2.00000
38 -10.5179 2.00000
39 -10.4963 2.00000
40 -10.3358 2.00000
41 -10.1268 2.00000
42 -10.0114 2.00000
43 -9.8432 2.00000
44 -9.8170 2.00000
45 -9.7346 2.00000
46 -9.7191 2.00000
47 -9.6125 2.00000
48 -9.5452 2.00000
49 -9.4393 2.00000
50 -9.4377 2.00000
51 -9.3404 2.00000
52 -9.2378 2.00000
53 -9.1215 2.00000
54 -9.0870 2.00000
55 -9.0127 2.00000
56 -8.8944 2.00000
57 -8.7919 2.00000
58 -8.7743 2.00000
59 -8.7115 2.00000
60 -8.5894 2.00000
61 -8.5369 2.00000
62 -8.4752 2.00000
63 -8.3586 2.00000
64 -8.2489 2.00000
65 -8.2243 2.00000
66 -8.1651 2.00000
67 -8.0615 2.00000
68 -7.8685 2.00000
69 -7.7965 2.00000
70 -7.6846 2.00000
71 -7.5410 2.00000
72 -7.4983 2.00000
73 -7.4803 2.00000
74 -7.4084 2.00000
75 -7.3197 2.00000
76 -7.3077 2.00000
77 -7.1682 2.00000
78 -7.1460 2.00000
79 -6.9913 2.00000
80 -6.8599 2.00000
81 -6.7547 2.00000
82 -6.5525 2.00000
83 -6.4276 2.00000
84 -6.4000 2.00000
85 -6.2901 2.00000
86 -6.2505 2.00000
87 -6.1821 2.00000
88 -5.6582 2.06715
89 -5.6459 2.06056
90 -5.6305 2.04646
91 -5.5923 1.97587
92 -5.5562 1.84996
93 -1.0447 -0.00000
94 -0.5625 -0.00000
95 -0.4691 -0.00000
96 -0.3811 -0.00000
97 -0.3489 -0.00000
98 -0.2250 -0.00000
99 -0.1169 -0.00000
100 0.1078 0.00000
101 0.1558 0.00000
102 0.1816 0.00000
103 0.2271 0.00000
104 0.2846 0.00000
105 0.3569 0.00000
106 0.3839 0.00000
107 0.4017 0.00000
108 0.4665 0.00000
109 0.4830 0.00000
110 0.5015 0.00000
111 0.5700 0.00000
112 0.5726 0.00000
113 0.6187 0.00000
114 0.6557 0.00000
115 0.7183 0.00000
116 0.7254 0.00000
117 0.7527 0.00000
118 0.7693 0.00000
119 0.8132 0.00000
120 0.8783 0.00000
121 0.8969 0.00000
122 0.9179 0.00000
123 0.9546 0.00000
124 0.9588 0.00000
125 1.0051 0.00000
126 1.0310 0.00000
127 1.0615 0.00000
128 1.0736 0.00000
129 1.0955 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
10.153 13.500 0.001 -0.003 -0.001 -0.002 0.010 0.005
13.500 17.950 0.001 -0.004 -0.002 -0.003 0.013 0.006
0.001 0.001 -4.294 -0.002 0.001 8.402 0.004 -0.002
-0.003 -0.004 -0.002 -4.289 -0.002 0.004 8.393 0.004
-0.001 -0.002 0.001 -0.002 -4.287 -0.002 0.004 8.390
-0.002 -0.003 8.402 0.004 -0.002 -18.575 -0.008 0.004
0.010 0.013 0.004 8.393 0.004 -0.008 -18.557 -0.007
0.005 0.006 -0.002 0.004 8.390 0.004 -0.007 -18.553
total augmentation occupancy for first ion, spin component: 1
7.247 -3.069 0.057 -0.174 -0.116 0.008 -0.027 -0.018
-3.069 1.325 -0.042 0.141 0.087 -0.004 0.015 0.010
0.057 -0.042 1.590 -0.003 0.001 0.139 0.005 -0.003
-0.174 0.141 -0.003 1.599 -0.008 0.005 0.129 0.003
-0.116 0.087 0.001 -0.008 1.595 -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
-0.018 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 4796.70216 5322.99185 5647.88274 1916.74137 943.24275 -2166.88956
Hartree 6553.64002 7398.38365 8162.42303 1643.99809 771.77862 -1987.24334
E(xc) -723.02860 -723.79693 -724.97892 0.69057 0.40882 -0.18618
Local -13284.56173-14698.61037-15846.35303 -3533.56638 -1687.78973 4158.94648
n-local -65.16204 -62.96148 -66.54041 0.90450 0.51163 0.50137
augment 8.17009 9.78590 13.55490 -1.46593 -1.09197 -0.15907
Kinetic 2690.05738 2730.11388 2789.68519 -27.00550 -26.82462 -4.77137
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.4199698 -11.3307452 -11.5637501 0.2967170 0.2355104 0.1983347
in kB -2.0329796 -2.0170959 -2.0585754 0.0528215 0.0419255 0.0353075
external PRESSURE = -2.0362170 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 -.290E+02 0.113E+03 -.110E+03 0.284E+02 -.110E+03 -.152E+01 0.641E+00 -.310E+01 0.462E-03 -.230E-03 -.420E-03
-.385E+01 0.156E+03 -.741E+02 0.271E+01 -.153E+03 0.732E+02 0.107E+01 -.305E+01 0.896E+00 0.145E-03 -.654E-03 -.129E-04
0.168E+02 0.130E+03 0.257E+02 -.183E+02 -.128E+03 -.252E+02 0.144E+01 -.252E+01 -.527E+00 0.475E-03 -.234E-03 -.276E-03
-.178E+03 -.215E+02 0.534E+02 0.176E+03 0.217E+02 -.513E+02 0.294E+01 -.239E+00 -.214E+01 -.361E-03 -.272E-03 -.101E-03
-.106E+03 0.475E+02 -.174E+03 0.106E+03 -.467E+02 0.172E+03 0.697E+00 -.869E+00 0.277E+01 -.843E-04 -.245E-03 -.144E-03
-.121E+03 -.955E+02 -.137E+03 0.120E+03 0.948E+02 0.134E+03 0.914E+00 0.688E+00 0.268E+01 -.200E-03 -.389E-03 -.146E-03
0.317E+02 0.284E+02 0.185E+00 -.278E+02 -.295E+02 -.271E+00 -.361E+01 0.115E+01 0.140E+00 0.340E-03 0.440E-04 0.493E-03
0.660E+02 0.179E+02 0.472E+02 -.665E+02 -.207E+02 -.484E+02 0.331E+00 0.287E+01 0.122E+01 0.873E-03 -.464E-04 -.261E-03
0.171E+03 -.139E+03 -.221E+02 -.173E+03 0.141E+03 0.229E+02 0.239E+01 -.215E+01 -.929E+00 -.117E-02 -.118E-03 0.357E-03
0.598E+02 0.711E+02 -.137E+03 -.593E+02 -.721E+02 0.139E+03 -.445E+00 0.939E+00 -.228E+01 -.167E-03 -.660E-04 0.325E-03
0.872E+02 0.179E+03 0.138E+01 -.870E+02 -.181E+03 -.243E+01 -.108E+00 0.214E+01 0.106E+01 -.261E-03 -.363E-03 -.483E-04
-.121E+03 -.132E+02 -.473E+02 0.123E+03 0.146E+02 0.501E+02 -.198E+01 -.136E+01 -.286E+01 -.962E-04 -.123E-03 -.633E-04
-.124E+03 -.761E+02 -.330E+02 0.126E+03 0.745E+02 0.352E+02 -.211E+01 0.156E+01 -.225E+01 -.201E-03 -.431E-03 -.577E-04
-.151E+02 0.361E+02 0.189E+03 0.139E+02 -.374E+02 -.193E+03 0.126E+01 0.124E+01 0.341E+01 -.942E-04 -.263E-03 -.294E-03
0.290E+02 0.138E+03 -.669E+02 -.306E+02 -.139E+03 0.688E+02 0.166E+01 0.996E+00 -.179E+01 -.282E-03 -.362E-03 -.749E-03
-.143E+03 0.155E+03 -.509E+02 0.145E+03 -.156E+03 0.518E+02 -.177E+01 0.102E+01 -.947E+00 -.297E-03 0.630E-04 0.390E-04
0.878E+02 -.199E+03 -.275E+03 -.114E+03 0.206E+03 0.302E+03 0.265E+02 -.733E+01 -.266E+02 -.937E-03 -.685E-03 0.296E-03
0.168E+03 -.638E+02 0.666E+02 -.170E+03 0.621E+02 -.809E+02 0.769E+00 0.169E+01 0.143E+02 -.801E-03 -.716E-03 0.807E-04
-.424E+01 -.162E+03 -.225E+03 -.252E+02 0.163E+03 0.245E+03 0.295E+02 -.640E+00 -.201E+02 0.395E-03 -.574E-03 -.322E-03
0.135E+03 -.215E+03 0.258E+03 -.166E+03 0.232E+03 -.275E+03 0.308E+02 -.174E+02 0.163E+02 0.580E-03 -.177E-03 -.771E-03
0.843E+02 -.751E+02 0.108E+02 -.112E+03 0.525E+02 -.951E+01 0.279E+02 0.227E+02 -.133E+01 0.298E-03 -.489E-03 -.287E-03
-.125E+03 0.536E+02 0.946E+02 0.129E+03 -.555E+02 -.930E+02 -.408E+01 0.198E+01 -.150E+01 -.140E-03 -.248E-03 -.195E-03
0.105E+03 -.238E+03 0.305E+02 -.119E+03 0.208E+03 -.326E+02 0.143E+02 0.302E+02 0.216E+01 -.905E-04 -.890E-03 -.297E-03
-.218E+03 -.207E+03 0.188E+03 0.212E+03 0.196E+03 -.224E+03 0.612E+01 0.114E+02 0.358E+02 -.275E-03 -.592E-03 -.956E-04
0.128E+03 0.525E+02 -.528E+02 -.128E+03 -.535E+02 0.532E+02 -.740E+00 0.933E+00 -.410E+00 -.671E-03 -.276E-03 0.185E-03
0.141E+03 0.103E+03 0.162E+03 -.142E+03 -.118E+03 -.160E+03 0.122E+01 0.147E+02 -.153E+01 -.296E-03 -.511E-04 -.369E-03
0.191E+03 -.201E+02 -.107E+03 -.187E+03 0.111E+02 0.119E+03 -.412E+01 0.897E+01 -.112E+02 0.111E-03 0.209E-03 -.262E-04
-.691E+02 0.130E+03 0.338E+02 0.695E+02 -.131E+03 -.345E+02 -.493E+00 0.807E+00 0.631E+00 -.381E-03 -.294E-03 -.289E-03
-.252E+03 0.589E+02 0.563E+02 0.255E+03 -.703E+02 -.511E+02 -.342E+01 0.114E+02 -.514E+01 -.562E-03 0.853E-04 0.351E-04
0.677E+02 0.180E+03 0.814E+02 -.733E+02 -.185E+03 -.683E+02 0.557E+01 0.439E+01 -.132E+02 -.398E-04 0.959E-04 0.692E-04
0.403E+02 0.366E+02 0.703E+02 -.417E+02 -.400E+02 -.741E+02 0.148E+01 0.337E+01 0.376E+01 0.371E-04 -.105E-03 -.106E-03
0.532E+02 -.707E+02 0.389E+02 -.554E+02 0.753E+02 -.402E+02 0.226E+01 -.461E+01 0.125E+01 0.433E-04 -.381E-04 -.101E-03
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0.140E+02 0.759E+02 0.289E+02 -.153E+02 -.797E+02 -.324E+02 0.127E+01 0.378E+01 0.357E+01 0.112E-04 0.844E-05 0.550E-04
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0.255E+02 0.502E+02 0.625E+02 -.269E+02 -.526E+02 -.671E+02 0.137E+01 0.239E+01 0.462E+01 0.127E-03 -.260E-04 -.314E-04
0.585E+01 0.670E+02 -.419E+02 -.675E+01 -.706E+02 0.459E+02 0.886E+00 0.352E+01 -.401E+01 0.157E-03 0.293E-06 -.139E-03
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0.261E+02 -.495E+02 -.380E+02 -.262E+02 0.513E+02 0.405E+02 0.433E-01 -.187E+01 -.246E+01 -.232E-03 -.753E-04 0.137E-03
0.537E+02 -.401E+02 0.319E+02 -.555E+02 0.413E+02 -.342E+02 0.178E+01 -.119E+01 0.224E+01 -.218E-03 -.668E-04 -.112E-04
0.223E+02 0.527E+02 -.278E+02 -.228E+02 -.557E+02 0.283E+02 0.420E+00 0.304E+01 -.495E+00 0.119E-04 0.148E-05 0.101E-04
-.717E+01 -.631E+01 -.515E+02 0.915E+01 0.751E+01 0.535E+02 -.199E+01 -.120E+01 -.209E+01 -.407E-04 -.235E-04 0.592E-04
-.125E+02 0.554E+02 -.191E+01 0.151E+02 -.570E+02 0.210E+01 -.268E+01 0.153E+01 -.190E+00 -.126E-03 -.469E-04 0.176E-04
0.477E+02 0.504E+02 -.463E+01 -.500E+02 -.523E+02 0.542E+01 0.230E+01 0.188E+01 -.802E+00 -.461E-05 0.196E-04 0.203E-04
-.310E+02 -.272E+01 0.687E+02 0.368E+02 0.470E+01 -.726E+02 -.576E+01 -.198E+01 0.390E+01 -.297E-04 -.266E-04 -.104E-03
0.880E+02 -.222E+02 0.491E+02 -.940E+02 0.254E+02 -.516E+02 0.597E+01 -.321E+01 0.241E+01 -.131E-03 0.348E-04 -.540E-04
0.333E+02 -.793E+02 -.321E+02 -.334E+02 0.863E+02 0.338E+02 0.166E+00 -.700E+01 -.171E+01 0.191E-04 0.133E-03 0.297E-04
0.928E+02 0.174E+02 0.231E+02 -.988E+02 -.194E+02 -.266E+02 0.597E+01 0.200E+01 0.346E+01 -.908E-04 -.169E-04 -.105E-03
-.973E+02 0.147E+02 -.746E+01 0.102E+03 -.165E+02 0.876E+01 -.480E+01 0.177E+01 -.130E+01 -.411E-04 -.874E-04 0.232E-05
-.359E+02 -.928E+01 0.828E+02 0.358E+02 0.932E+01 -.882E+02 0.599E-01 -.451E-01 0.530E+01 -.875E-04 -.725E-04 -.796E-04
0.151E+02 -.937E+02 0.101E+02 -.147E+02 0.102E+03 -.107E+02 -.367E+00 -.781E+01 0.578E+00 0.568E-04 -.137E-03 -.598E-04
-.775E+02 0.368E+02 -.383E+02 0.821E+02 -.394E+02 0.386E+02 -.468E+01 0.263E+01 -.244E+00 -.471E-05 -.745E-04 -.128E-04
0.172E+02 0.489E+02 -.564E+02 -.210E+02 -.524E+02 0.579E+02 0.382E+01 0.350E+01 -.153E+01 0.306E-04 -.532E-04 -.285E-04
-.235E+02 -.311E+02 -.767E+02 0.237E+02 0.350E+02 0.803E+02 -.131E+00 -.390E+01 -.367E+01 0.575E-06 -.629E-04 -.176E-04
-.142E+02 -.763E+02 -.407E+02 0.134E+02 0.814E+02 0.421E+02 0.759E+00 -.511E+01 -.140E+01 -.498E-04 0.533E-04 0.225E-04
-.856E+02 -.590E+01 -.328E+02 0.908E+02 0.479E+01 0.336E+02 -.522E+01 0.111E+01 -.751E+00 0.623E-04 -.103E-03 0.787E-05
0.205E+01 0.632E+01 -.703E+02 -.483E+01 -.929E+01 0.738E+02 0.277E+01 0.296E+01 -.356E+01 -.633E-04 -.137E-03 0.333E-04
0.424E+02 -.122E+03 0.803E+01 -.453E+02 0.130E+03 -.845E+01 0.288E+01 -.779E+01 0.428E+00 -.199E-04 -.290E-04 -.363E-04
-.812E+02 -.958E+02 -.180E+02 0.859E+02 0.102E+03 0.210E+02 -.467E+01 -.619E+01 -.298E+01 0.758E-04 0.774E-04 0.332E-04
0.336E+02 0.773E+01 0.468E+02 -.366E+02 -.777E+01 -.477E+02 0.296E+01 0.374E-01 0.900E+00 0.395E-04 -.677E-04 -.698E-04
-.319E+02 -.573E+01 0.641E+02 0.337E+02 0.640E+01 -.665E+02 -.182E+01 -.665E+00 0.241E+01 -.432E-04 -.313E-04 -.469E-04
-.137E+02 0.543E+02 -.348E+02 0.149E+02 -.564E+02 0.367E+02 -.118E+01 0.211E+01 -.191E+01 -.524E-04 0.385E-04 -.931E-04
0.307E+02 0.201E+02 -.223E+02 -.330E+02 -.186E+02 0.237E+02 0.232E+01 -.158E+01 -.139E+01 0.939E-04 -.101E-03 -.127E-03
-.375E+02 0.237E+02 -.495E+02 0.381E+02 -.235E+02 0.525E+02 -.570E+00 -.224E+00 -.300E+01 -.567E-04 0.136E-04 0.230E-05
-.324E+02 0.597E+02 0.880E+01 0.327E+02 -.626E+02 -.964E+01 -.274E+00 0.294E+01 0.849E+00 -.105E-03 0.715E-04 0.638E-05
-.750E+02 -.489E+02 -.252E+02 0.778E+02 0.546E+02 0.284E+02 -.289E+01 -.575E+01 -.326E+01 -.709E-04 0.367E-04 0.407E-04
-.472E+02 0.547E+01 0.875E+02 0.478E+02 -.510E+01 -.946E+02 -.685E+00 -.374E+00 0.717E+01 -.106E-03 0.187E-04 -.863E-04
0.586E+02 -.440E+01 0.620E+02 -.634E+02 0.767E+01 -.663E+02 0.479E+01 -.326E+01 0.430E+01 0.292E-03 -.147E-03 0.209E-03
-.319E+02 0.784E+02 0.510E+02 0.356E+02 -.835E+02 -.545E+02 -.367E+01 0.509E+01 0.355E+01 -.208E-03 0.330E-03 0.183E-03
-----------------------------------------------------------------------------------------------
-.102E+03 -.612E+02 0.602E+01 0.156E-12 0.142E-12 0.711E-14 0.102E+03 0.612E+02 -.603E+01 -.542E-02 -.979E-02 -.402E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.85784 11.12517 6.19828 -0.000421 -0.025127 0.031344
10.72629 8.88789 8.37996 -0.068575 0.021859 -0.038347
13.64323 9.73299 5.91308 -0.057007 0.031891 0.005826
18.86803 12.72809 5.24546 0.004023 0.033948 0.017164
17.90575 10.83926 7.53021 0.004494 0.001522 0.024057
19.24295 14.83873 7.55115 -0.000370 0.010239 0.014111
10.15683 10.59258 7.85861 0.260256 0.057206 0.054807
12.71014 11.34058 6.13189 -0.098764 0.013088 0.022802
6.99423 10.64547 8.37432 0.217773 0.173971 -0.097878
5.73154 8.92003 10.49684 0.039912 -0.038629 0.087269
6.42235 7.73269 7.75946 0.031401 -0.074258 0.010279
17.57957 11.47747 5.80782 -0.072215 -0.012036 -0.059283
18.69892 14.49884 5.79359 -0.016403 -0.040269 -0.011119
17.40545 8.98131 3.70627 0.046798 -0.096972 0.008103
16.47313 6.29281 4.70468 0.087675 0.111671 0.076665
19.41892 6.91151 4.73087 0.080372 0.040242 -0.092492
10.55247 11.72747 8.99951 -0.050739 -0.036425 -0.023670
8.51045 10.55789 7.75415 -0.328033 -0.015677 0.042527
13.09323 12.04202 7.61760 0.016479 -0.022846 -0.038767
13.09317 12.37383 4.88497 0.005179 -0.022973 0.029931
16.07031 12.19724 5.72532 0.063712 0.030985 0.003417
17.59781 10.18762 4.79943 -0.006736 0.088264 0.065260
17.05248 14.79411 5.62029 0.007663 0.017964 0.004812
19.53381 15.48394 4.74590 -0.000654 0.009723 -0.005055
6.40589 9.08584 8.88633 -0.026810 -0.062918 -0.006562
6.24040 8.15804 6.10434 -0.036160 0.017757 -0.010900
4.21874 9.70088 10.79962 -0.011697 0.004004 -0.028011
17.78099 7.41819 4.35127 -0.088591 -0.012110 -0.030683
20.65035 7.83493 3.96344 -0.020920 -0.003845 0.039038
15.75364 5.42930 3.39981 0.005075 0.012782 -0.012630
10.55655 10.41019 5.41446 0.010330 -0.005231 -0.020176
10.38836 12.09176 5.94388 0.015218 0.003461 -0.008722
11.44806 12.09520 8.85519 0.004063 -0.002623 -0.004307
10.46443 8.11629 7.63972 0.011979 -0.015489 0.011212
10.25424 8.61182 9.33538 0.002279 -0.011225 0.003767
11.81578 8.86354 8.52931 0.011119 -0.003419 0.003509
14.72190 9.92906 5.86617 0.052906 -0.017667 0.003618
13.35469 9.25009 4.96809 -0.010904 -0.033684 -0.017305
13.45736 9.02411 6.73131 -0.018182 -0.024520 0.019239
14.01693 12.33020 7.70857 0.014078 -0.021458 0.007323
14.05379 12.41540 4.71781 0.003468 -0.051201 -0.010760
6.94452 11.53194 9.57749 -0.010601 -0.016254 -0.004016
6.12986 11.21053 7.29862 -0.011179 -0.016838 0.009568
5.53066 7.45763 10.71197 0.000731 0.021822 -0.008322
6.67838 9.50362 11.48841 -0.006216 -0.003410 -0.023457
7.72123 7.00087 7.84723 -0.019254 0.017234 0.004797
5.29471 6.83811 8.15884 0.006062 0.026517 -0.007685
7.04990 8.44859 5.56265 0.020399 0.005181 -0.013538
5.39956 8.62343 5.77064 0.006540 0.001078 -0.001539
4.19566 10.69278 11.02519 -0.000125 0.010563 0.002306
3.37770 9.42528 10.29659 0.003117 0.003638 0.007735
19.86926 12.36151 5.52735 0.023585 -0.005122 -0.000776
18.84541 12.74408 4.14122 -0.005411 -0.002750 -0.014402
16.14171 13.17821 5.65342 0.055391 0.025191 0.012977
18.86940 10.30818 7.57091 -0.005947 -0.000885 0.008094
17.12290 10.12845 7.83538 -0.010037 0.006866 -0.003675
17.93369 11.64970 8.27446 -0.009569 0.002461 -0.004280
19.08535 15.89447 7.82408 0.000125 -0.006305 0.000026
20.31074 14.61094 7.69203 -0.001856 -0.002874 -0.001149
18.67365 14.22787 8.26786 -0.002002 -0.000737 -0.003231
16.73972 15.71160 5.57732 -0.006490 -0.009471 0.000883
20.06896 16.19919 5.12211 -0.000640 0.001534 -0.003509
15.97715 8.94210 3.27576 -0.024567 -0.001308 -0.009426
18.28262 9.30202 2.54449 -0.003557 0.004411 -0.007142
17.07162 5.27850 5.62150 -0.012898 -0.023861 0.001328
15.37000 7.05230 5.35273 -0.029450 -0.017402 -0.001088
19.69651 7.03373 6.19309 -0.000073 0.003174 0.018423
19.53178 5.48354 4.30887 -0.009336 -0.009620 0.007118
21.04691 8.65198 4.41834 -0.015757 -0.009204 -0.011903
20.73870 7.89516 2.95266 -0.002749 -0.002414 0.019918
15.09066 5.89602 2.78611 -0.030201 0.005766 -0.019045
16.27777 4.72201 2.89159 0.018897 -0.036952 -0.024400
-----------------------------------------------------------------------------------
total drift: 0.031086 0.027983 -0.017830
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.7034127258 eV
energy without entropy= -383.7684376804 energy(sigma->0) = -383.72508771
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.670 1.494 0.013 2.177
2 0.672 1.504 0.017 2.194
3 0.672 1.507 0.017 2.197
4 0.671 1.494 0.013 2.178
5 0.672 1.505 0.017 2.194
6 0.671 1.505 0.017 2.193
7 0.666 0.958 0.334 1.958
8 0.673 0.958 0.314 1.945
9 0.673 0.964 0.274 1.911
10 0.679 0.982 0.235 1.896
11 0.680 0.981 0.236 1.897
12 0.664 0.955 0.333 1.952
13 0.672 0.959 0.317 1.948
14 0.671 0.966 0.278 1.916
15 0.679 0.983 0.236 1.898
16 0.678 0.978 0.239 1.896
17 1.244 2.949 0.011 4.203
18 1.233 2.979 0.004 4.216
19 1.244 2.944 0.010 4.198
20 1.247 2.939 0.011 4.197
21 1.244 2.945 0.010 4.199
22 1.230 2.990 0.004 4.224
23 1.241 2.954 0.010 4.205
24 1.245 2.945 0.010 4.200
25 0.977 2.188 0.006 3.171
26 0.962 2.240 0.014 3.216
27 0.965 2.230 0.014 3.209
28 0.974 2.197 0.006 3.177
29 0.958 2.245 0.014 3.217
30 0.964 2.235 0.014 3.213
31 0.160 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.150 0.006 0.000 0.156
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.164
36 0.162 0.002 0.000 0.164
37 0.162 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 0.151 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 0.151 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.161 0.004 0.000 0.165
51 0.161 0.004 0.000 0.165
52 0.159 0.002 0.000 0.162
53 0.158 0.002 0.000 0.160
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 0.153
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 55.78 3.03 91.90
total amount of memory used by VASP MPI-rank0 1508461. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7983. 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): 387.361
User time (sec): 379.136
System time (sec): 8.225
Elapsed time (sec): 387.422
Maximum memory used (kb): 3035888.
Average memory used (kb): N/A
Minor page faults: 345518
Major page faults: 0
Voluntary context switches: 3991