./iterations/neb0_image02_iter11_OUTCAR.out output for 3: 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
running
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 00:32:36
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.11 0.73 0.75 0.32
NPAR = 3
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.205 0.529 0.310- 31 1.10 32 1.10 8 1.86 7 1.89
2 0.257 0.399 0.261- 34 1.10 35 1.10 36 1.10 7 1.87
3 0.127 0.457 0.211- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.655 0.637 0.503- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.559 0.579 0.504- 55 1.10 56 1.10 57 1.10 12 1.87
6 0.605 0.774 0.503- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.259 0.492 0.268- 17 1.65 18 1.65 2 1.87 1 1.89
8 0.158 0.537 0.229- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.351 0.541 0.344- 42 1.49 43 1.49 18 1.65 25 1.75
10 0.440 0.476 0.345- 45 1.49 44 1.50 27 1.73 25 1.74
11 0.365 0.424 0.469- 47 1.49 46 1.49 26 1.73 25 1.76
12 0.616 0.573 0.455- 22 1.65 21 1.65 5 1.87 4 1.88
13 0.653 0.724 0.458- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.646 0.421 0.451- 64 1.49 63 1.50 22 1.64 28 1.73
15 0.581 0.319 0.381- 66 1.49 65 1.49 30 1.73 28 1.76
16 0.576 0.365 0.576- 68 1.49 67 1.49 29 1.73 28 1.76
17 0.272 0.525 0.170- 33 0.98 7 1.65
18 0.299 0.512 0.339- 9 1.65 7 1.65
19 0.183 0.563 0.135- 40 0.97 8 1.68
20 0.123 0.598 0.256- 41 0.97 8 1.67
21 0.613 0.582 0.345- 54 0.98 12 1.65
22 0.635 0.499 0.479- 14 1.64 12 1.65
23 0.648 0.713 0.348- 61 0.97 13 1.68
24 0.700 0.765 0.474- 62 0.97 13 1.67
25 0.385 0.478 0.386- 10 1.74 9 1.75 11 1.76
26 0.336 0.462 0.554- 48 1.02 49 1.02 11 1.73
27 0.462 0.556 0.351- 51 1.02 50 1.02 10 1.73
28 0.601 0.368 0.470- 14 1.73 16 1.76 15 1.76
29 0.611 0.384 0.663- 70 1.02 69 1.02 16 1.73
30 0.616 0.257 0.344- 71 1.02 72 1.02 15 1.73
31 0.193 0.500 0.368- 1 1.10
32 0.213 0.580 0.334- 1 1.10
33 0.246 0.545 0.139- 17 0.98
34 0.252 0.376 0.327- 2 1.10
35 0.289 0.380 0.234- 2 1.10
36 0.230 0.381 0.216- 2 1.10
37 0.100 0.464 0.161- 3 1.10
38 0.111 0.440 0.273- 3 1.10
39 0.149 0.418 0.187- 3 1.10
40 0.164 0.586 0.091- 19 0.97
41 0.095 0.586 0.282- 20 0.97
42 0.367 0.561 0.254- 9 1.49
43 0.349 0.600 0.405- 9 1.49
44 0.464 0.424 0.397- 10 1.50
45 0.442 0.459 0.248- 10 1.49
46 0.333 0.375 0.428- 11 1.49
47 0.404 0.390 0.508- 11 1.49
48 0.304 0.478 0.543- 26 1.02
49 0.352 0.492 0.598- 26 1.02
50 0.485 0.571 0.305- 27 1.02
51 0.467 0.578 0.411- 27 1.02
52 0.651 0.639 0.576- 4 1.10
53 0.689 0.618 0.490- 4 1.10
54 0.626 0.624 0.323- 21 0.98
55 0.559 0.569 0.576- 5 1.10
56 0.537 0.542 0.472- 5 1.10
57 0.544 0.629 0.493- 5 1.10
58 0.604 0.825 0.473- 6 1.10
59 0.607 0.780 0.576- 6 1.10
60 0.573 0.750 0.488- 6 1.10
61 0.656 0.750 0.310- 23 0.97
62 0.701 0.800 0.518- 24 0.97
63 0.657 0.416 0.355- 14 1.50
64 0.685 0.400 0.506- 14 1.49
65 0.539 0.287 0.414- 15 1.49
66 0.573 0.362 0.301- 15 1.49
67 0.539 0.415 0.582- 16 1.49
68 0.559 0.296 0.588- 16 1.49
69 0.618 0.433 0.678- 29 1.02
70 0.638 0.355 0.676- 29 1.02
71 0.641 0.268 0.299- 30 1.02
72 0.626 0.219 0.385- 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)
0.205069930 0.528734240 0.309829310
0.257056570 0.398580330 0.261009110
0.126848200 0.457472900 0.211099040
0.655095870 0.637080160 0.502820580
0.558530810 0.579419100 0.504077300
0.605164050 0.774225380 0.502733590
0.259011550 0.491764070 0.268083920
0.158371100 0.537210200 0.228861690
0.350513570 0.540948750 0.344102420
0.439641450 0.476421720 0.344802710
0.364878230 0.423853710 0.468522480
0.615606410 0.573257600 0.454945860
0.652737530 0.723744010 0.458008120
0.645908200 0.420658710 0.451291020
0.581102520 0.319182110 0.380878920
0.575858600 0.365115650 0.575547960
0.271620350 0.524848390 0.170269530
0.299025280 0.511979240 0.338970010
0.182872180 0.562973480 0.134564950
0.123051550 0.598378390 0.255780390
0.613298250 0.581575260 0.345303750
0.635345250 0.498525330 0.479219310
0.648419370 0.713001460 0.347504810
0.700346760 0.765147160 0.473619040
0.385245940 0.478036690 0.385702280
0.335711950 0.461592240 0.553916040
0.461623590 0.556122570 0.351005180
0.600625550 0.368493550 0.469571290
0.611162440 0.383919160 0.662825240
0.616043120 0.256560560 0.343577190
0.193485270 0.500099110 0.368302230
0.212941410 0.579551220 0.333998200
0.246100900 0.544944400 0.139466180
0.251904110 0.375559020 0.326822980
0.288769610 0.379519930 0.234256340
0.230286970 0.381450830 0.216319450
0.100336280 0.463687470 0.161033050
0.111313800 0.439740040 0.273292090
0.149270400 0.417682850 0.187477940
0.164395130 0.586128250 0.091364760
0.094668380 0.585986540 0.281853590
0.366870640 0.560906060 0.254235200
0.349352430 0.599762520 0.405121670
0.463668380 0.424053160 0.397420660
0.441774420 0.459125110 0.248076230
0.333385270 0.374673240 0.428252320
0.404326280 0.389555620 0.507805600
0.304106310 0.478101010 0.542971300
0.351707150 0.492021010 0.597898390
0.484509620 0.571120770 0.305070310
0.467450380 0.578351520 0.410858180
0.650980650 0.638649480 0.575897760
0.689175650 0.618351340 0.490379250
0.625634170 0.623900300 0.323455910
0.558660250 0.569479350 0.576218960
0.536502310 0.542448340 0.472254860
0.544086560 0.629358790 0.493161540
0.604405750 0.824648800 0.473300800
0.607212720 0.779743600 0.575675160
0.573101060 0.750062100 0.487515350
0.656473700 0.750388380 0.309551440
0.700706930 0.800161440 0.518255230
0.657464290 0.415592430 0.354564230
0.685113680 0.400280160 0.506138300
0.539278160 0.287293390 0.413782570
0.572873090 0.362122360 0.301346640
0.538729720 0.414524660 0.582205800
0.558738230 0.295698610 0.587685830
0.617705300 0.432553570 0.677847410
0.638176810 0.354794620 0.676036130
0.640656480 0.267621520 0.299375630
0.625593010 0.218787900 0.384819630
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)
0.20506993 0.52873424 0.30982931
0.25705657 0.39858033 0.26100911
0.12684820 0.45747290 0.21109904
0.65509587 0.63708016 0.50282058
0.55853081 0.57941910 0.50407730
0.60516405 0.77422538 0.50273359
0.25901155 0.49176407 0.26808392
0.15837110 0.53721020 0.22886169
0.35051357 0.54094875 0.34410242
0.43964145 0.47642172 0.34480271
0.36487823 0.42385371 0.46852248
0.61560641 0.57325760 0.45494586
0.65273753 0.72374401 0.45800812
0.64590820 0.42065871 0.45129102
0.58110252 0.31918211 0.38087892
0.57585860 0.36511565 0.57554796
0.27162035 0.52484839 0.17026953
0.29902528 0.51197924 0.33897001
0.18287218 0.56297348 0.13456495
0.12305155 0.59837839 0.25578039
0.61329825 0.58157526 0.34530375
0.63534525 0.49852533 0.47921931
0.64841937 0.71300146 0.34750481
0.70034676 0.76514716 0.47361904
0.38524594 0.47803669 0.38570228
0.33571195 0.46159224 0.55391604
0.46162359 0.55612257 0.35100518
0.60062555 0.36849355 0.46957129
0.61116244 0.38391916 0.66282524
0.61604312 0.25656056 0.34357719
0.19348527 0.50009911 0.36830223
0.21294141 0.57955122 0.33399820
0.24610090 0.54494440 0.13946618
0.25190411 0.37555902 0.32682298
0.28876961 0.37951993 0.23425634
0.23028697 0.38145083 0.21631945
0.10033628 0.46368747 0.16103305
0.11131380 0.43974004 0.27329209
0.14927040 0.41768285 0.18747794
0.16439513 0.58612825 0.09136476
0.09466838 0.58598654 0.28185359
0.36687064 0.56090606 0.25423520
0.34935243 0.59976252 0.40512167
0.46366838 0.42405316 0.39742066
0.44177442 0.45912511 0.24807623
0.33338527 0.37467324 0.42825232
0.40432628 0.38955562 0.50780560
0.30410631 0.47810101 0.54297130
0.35170715 0.49202101 0.59789839
0.48450962 0.57112077 0.30507031
0.46745038 0.57835152 0.41085818
0.65098065 0.63864948 0.57589776
0.68917565 0.61835134 0.49037925
0.62563417 0.62390030 0.32345591
0.55866025 0.56947935 0.57621896
0.53650231 0.54244834 0.47225486
0.54408656 0.62935879 0.49316154
0.60440575 0.82464880 0.47330080
0.60721272 0.77974360 0.57567516
0.57310106 0.75006210 0.48751535
0.65647370 0.75038838 0.30955144
0.70070693 0.80016144 0.51825523
0.65746429 0.41559243 0.35456423
0.68511368 0.40028016 0.50613830
0.53927816 0.28729339 0.41378257
0.57287309 0.36212236 0.30134664
0.53872972 0.41452466 0.58220580
0.55873823 0.29569861 0.58768583
0.61770530 0.43255357 0.67784741
0.63817681 0.35479462 0.67603613
0.64065648 0.26762152 0.29937563
0.62559301 0.21878790 0.38481963
position of ions in cartesian coordinates (Angst):
6.15209790 10.57468480 4.64743965
7.71169710 7.97160660 3.91513665
3.80544600 9.14945800 3.16648560
19.65287610 12.74160320 7.54230870
16.75592430 11.58838200 7.56115950
18.15492150 15.48450760 7.54100385
7.77034650 9.83528140 4.02125880
4.75113300 10.74420400 3.43292535
10.51540710 10.81897500 5.16153630
13.18924350 9.52843440 5.17204065
10.94634690 8.47707420 7.02783720
18.46819230 11.46515200 6.82418790
19.58212590 14.47488020 6.87012180
19.37724600 8.41317420 6.76936530
17.43307560 6.38364220 5.71318380
17.27575800 7.30231300 8.63321940
8.14861050 10.49696780 2.55404295
8.97075840 10.23958480 5.08455015
5.48616540 11.25946960 2.01847425
3.69154650 11.96756780 3.83670585
18.39894750 11.63150520 5.17955625
19.06035750 9.97050660 7.18828965
19.45258110 14.26002920 5.21257215
21.01040280 15.30294320 7.10428560
11.55737820 9.56073380 5.78553420
10.07135850 9.23184480 8.30874060
13.84870770 11.12245140 5.26507770
18.01876650 7.36987100 7.04356935
18.33487320 7.67838320 9.94237860
18.48129360 5.13121120 5.15365785
5.80455810 10.00198220 5.52453345
6.38824230 11.59102440 5.00997300
7.38302700 10.89888800 2.09199270
7.55712330 7.51118040 4.90234470
8.66308830 7.59039860 3.51384510
6.90860910 7.62901660 3.24479175
3.01008840 9.27374940 2.41549575
3.33941400 8.79480080 4.09938135
4.47811200 8.35365700 2.81216910
4.93185390 11.72256500 1.37047140
2.84005140 11.71973080 4.22780385
11.00611920 11.21812120 3.81352800
10.48057290 11.99525040 6.07682505
13.91005140 8.48106320 5.96130990
13.25323260 9.18250220 3.72114345
10.00155810 7.49346480 6.42378480
12.12978840 7.79111240 7.61708400
9.12318930 9.56202020 8.14456950
10.55121450 9.84042020 8.96847585
14.53528860 11.42241540 4.57605465
14.02351140 11.56703040 6.16287270
19.52941950 12.77298960 8.63846640
20.67526950 12.36702680 7.35568875
18.76902510 12.47800600 4.85183865
16.75980750 11.38958700 8.64328440
16.09506930 10.84896680 7.08382290
16.32259680 12.58717580 7.39742310
18.13217250 16.49297600 7.09951200
18.21638160 15.59487200 8.63512740
17.19303180 15.00124200 7.31273025
19.69421100 15.00776760 4.64327160
21.02120790 16.00322880 7.77382845
19.72392870 8.31184860 5.31846345
20.55341040 8.00560320 7.59207450
16.17834480 5.74586780 6.20673855
17.18619270 7.24244720 4.52019960
16.16189160 8.29049320 8.73308700
16.76214690 5.91397220 8.81528745
18.53115900 8.65107140 10.16771115
19.14530430 7.09589240 10.14054195
19.21969440 5.35243040 4.49063445
18.76779030 4.37575800 5.77229445
--------------------------------------------------------------------------------------------------------
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 563016. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7984. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 97 NGY = 65 NGZ = 49
(NGX =300 NGY =196 NGZ =160)
gives a total of 308945 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 184.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2391
Maximum index for augmentation-charges 1426 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.085
Maximum number of real-space cells 2x 3x 4
Maximum number of reciprocal cells 4x 3x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 330
total energy-change (2. order) : 0.1448087E+04 (-0.4419350E+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 = 13993.90555119
-Hartree energ DENC = -19512.28995209
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.78320055
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.00893146
eigenvalues EBANDS = -1103.17114718
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1448.08653611 eV
energy without entropy = 1448.07760466 energy(sigma->0) = 1448.08355896
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 435
total energy-change (2. order) :-0.1223613E+04 (-0.1146963E+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 = 13993.90555119
-Hartree energ DENC = -19512.28995209
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.78320055
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05732508
eigenvalues EBANDS = -2326.83291635
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 224.47316056 eV
energy without entropy = 224.41583549 energy(sigma->0) = 224.45405221
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5873371E+03 (-0.5842096E+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 = 13993.90555119
-Hartree energ DENC = -19512.28995209
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.78320055
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03547402
eigenvalues EBANDS = -2914.14818652
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -362.86396067 eV
energy without entropy = -362.89943469 energy(sigma->0) = -362.87578534
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7059919E+02 (-0.7036236E+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 = 13993.90555119
-Hartree energ DENC = -19512.28995209
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.78320055
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03939146
eigenvalues EBANDS = -2984.75129129
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.46314800 eV
energy without entropy = -433.50253945 energy(sigma->0) = -433.47627848
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1584056E+01 (-0.1581470E+01)
number of electron 184.0000036 magnetization
augmentation part 8.2861250 magnetization
Broyden mixing:
rms(total) = 0.42611E+01 rms(broyden)= 0.42587E+01
rms(prec ) = 0.44212E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.90555119
-Hartree energ DENC = -19512.28995209
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.78320055
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03959466
eigenvalues EBANDS = -2986.33555056
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.04720406 eV
energy without entropy = -435.08679873 energy(sigma->0) = -435.06040228
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4596251E+02 (-0.1480063E+02)
number of electron 184.0000031 magnetization
augmentation part 6.3919597 magnetization
Broyden mixing:
rms(total) = 0.20792E+01 rms(broyden)= 0.20784E+01
rms(prec ) = 0.21176E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1509
1.1509
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.90555119
-Hartree energ DENC = -19941.00457820
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.09238989
PAW double counting = 10122.82466025 -9977.33332328
entropy T*S EENTRO = 0.05085408
eigenvalues EBANDS = -2531.86194920
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.08468969 eV
energy without entropy = -389.13554377 energy(sigma->0) = -389.10164105
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3469658E+01 (-0.1330581E+01)
number of electron 184.0000030 magnetization
augmentation part 6.1007806 magnetization
Broyden mixing:
rms(total) = 0.10398E+01 rms(broyden)= 0.10396E+01
rms(prec ) = 0.10650E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2893
1.2893 1.2893
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.90555119
-Hartree energ DENC = -20083.77523660
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.30290987
PAW double counting = 15015.41246478 -14870.64262013
entropy T*S EENTRO = 0.03526486
eigenvalues EBANDS = -2393.09507163
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.61503206 eV
energy without entropy = -385.65029692 energy(sigma->0) = -385.62678702
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1476803E+01 (-0.2032281E+00)
number of electron 184.0000031 magnetization
augmentation part 6.1952888 magnetization
Broyden mixing:
rms(total) = 0.42756E+00 rms(broyden)= 0.42750E+00
rms(prec ) = 0.44664E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4703
2.2659 1.0725 1.0725
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.90555119
-Hartree energ DENC = -20157.14039133
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.30763536
PAW double counting = 17243.64762911 -17099.08913383
entropy T*S EENTRO = 0.04854217
eigenvalues EBANDS = -2322.05976684
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.13822857 eV
energy without entropy = -384.18677074 energy(sigma->0) = -384.15440929
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5556433E+00 (-0.6292503E-01)
number of electron 184.0000029 magnetization
augmentation part 6.1682361 magnetization
Broyden mixing:
rms(total) = 0.12895E+00 rms(broyden)= 0.12871E+00
rms(prec ) = 0.14994E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3027
2.3283 1.0711 1.0711 0.7404
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.90555119
-Hartree energ DENC = -20239.73014846
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.46198718
PAW double counting = 18912.50385985 -18768.24889006
entropy T*S EENTRO = 0.05209680
eigenvalues EBANDS = -2242.76874738
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.58258528 eV
energy without entropy = -383.63468207 energy(sigma->0) = -383.59995087
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.5328312E-01 (-0.5342280E-01)
number of electron 184.0000031 magnetization
augmentation part 6.1570931 magnetization
Broyden mixing:
rms(total) = 0.11603E+00 rms(broyden)= 0.11574E+00
rms(prec ) = 0.13453E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1808
2.2821 1.2405 0.9730 0.9730 0.4355
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.90555119
-Hartree energ DENC = -20256.91900966
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.98085706
PAW double counting = 19009.13648360 -18864.86509626
entropy T*S EENTRO = 0.05096395
eigenvalues EBANDS = -2226.06075763
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52930215 eV
energy without entropy = -383.58026610 energy(sigma->0) = -383.54629013
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.2106889E-01 (-0.1318836E-01)
number of electron 184.0000032 magnetization
augmentation part 6.1584579 magnetization
Broyden mixing:
rms(total) = 0.11195E+00 rms(broyden)= 0.11160E+00
rms(prec ) = 0.12818E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1019
2.2302 1.4921 1.0476 1.0476 0.4892 0.3045
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.90555119
-Hartree energ DENC = -20266.49815728
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.11970498
PAW double counting = 18988.00724064 -18843.69302436
entropy T*S EENTRO = 0.05724871
eigenvalues EBANDS = -2216.64850274
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50823326 eV
energy without entropy = -383.56548197 energy(sigma->0) = -383.52731617
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.2846856E-01 (-0.2896890E-02)
number of electron 184.0000031 magnetization
augmentation part 6.1551617 magnetization
Broyden mixing:
rms(total) = 0.64338E-01 rms(broyden)= 0.64085E-01
rms(prec ) = 0.78691E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0705
2.1248 1.7837 1.0844 1.0844 0.7343 0.3412 0.3412
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.90555119
-Hartree energ DENC = -20276.99020333
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.31148678
PAW double counting = 18981.66886816 -18837.31825838
entropy T*S EENTRO = 0.05044182
eigenvalues EBANDS = -2206.34935654
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47976471 eV
energy without entropy = -383.53020653 energy(sigma->0) = -383.49657865
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.1208865E-01 (-0.1390642E-02)
number of electron 184.0000031 magnetization
augmentation part 6.1554824 magnetization
Broyden mixing:
rms(total) = 0.43658E-01 rms(broyden)= 0.43575E-01
rms(prec ) = 0.57545E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1670
2.4502 2.4502 1.1264 1.1264 0.9499 0.5438 0.3447 0.3447
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.90555119
-Hartree energ DENC = -20287.74193476
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.49021829
PAW double counting = 18974.67478375 -18830.29215978
entropy T*S EENTRO = 0.05099440
eigenvalues EBANDS = -2195.79683473
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46767605 eV
energy without entropy = -383.51867045 energy(sigma->0) = -383.48467419
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.1392810E-01 (-0.2514793E-02)
number of electron 184.0000031 magnetization
augmentation part 6.1533978 magnetization
Broyden mixing:
rms(total) = 0.39915E-01 rms(broyden)= 0.39857E-01
rms(prec ) = 0.48361E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1515
2.6227 2.6227 1.1008 1.1008 0.9898 0.6641 0.4953 0.4297 0.3373
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.90555119
-Hartree energ DENC = -20309.37701416
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.85565552
PAW double counting = 18966.04099784 -18821.60677030
entropy T*S EENTRO = 0.04995792
eigenvalues EBANDS = -2174.56383155
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45374795 eV
energy without entropy = -383.50370587 energy(sigma->0) = -383.47040059
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.4480682E-03 (-0.8254181E-03)
number of electron 184.0000030 magnetization
augmentation part 6.1500066 magnetization
Broyden mixing:
rms(total) = 0.21042E-01 rms(broyden)= 0.20970E-01
rms(prec ) = 0.28928E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1830
3.0730 2.5731 1.1382 1.1382 1.0034 0.8700 0.8700 0.4174 0.4174 0.3297
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.90555119
-Hartree energ DENC = -20318.01122114
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.97749198
PAW double counting = 18954.28714458 -18809.84346992
entropy T*S EENTRO = 0.04996534
eigenvalues EBANDS = -2166.06046751
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45329988 eV
energy without entropy = -383.50326522 energy(sigma->0) = -383.46995500
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.6669239E-02 (-0.6275671E-03)
number of electron 184.0000031 magnetization
augmentation part 6.1496592 magnetization
Broyden mixing:
rms(total) = 0.15258E-01 rms(broyden)= 0.15219E-01
rms(prec ) = 0.20961E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2174
3.4137 2.4950 1.2744 1.2744 1.1303 0.9181 0.8682 0.8682 0.4098 0.4098
0.3297
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.90555119
-Hartree energ DENC = -20327.81813025
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.06953029
PAW double counting = 18931.22796083 -18786.76794919
entropy T*S EENTRO = 0.04935449
eigenvalues EBANDS = -2156.36799209
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45996912 eV
energy without entropy = -383.50932361 energy(sigma->0) = -383.47642062
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1029330E-01 (-0.2874266E-03)
number of electron 184.0000031 magnetization
augmentation part 6.1485730 magnetization
Broyden mixing:
rms(total) = 0.90472E-02 rms(broyden)= 0.90275E-02
rms(prec ) = 0.13357E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2794
4.0039 2.4623 1.8958 1.1221 1.1221 0.8885 0.8885 0.9516 0.8685 0.4098
0.4098 0.3300
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.90555119
-Hartree energ DENC = -20335.85373331
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14090420
PAW double counting = 18922.02065639 -18777.55956720
entropy T*S EENTRO = 0.04956513
eigenvalues EBANDS = -2148.41534442
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47026243 eV
energy without entropy = -383.51982755 energy(sigma->0) = -383.48678414
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1009067E-01 (-0.2483137E-03)
number of electron 184.0000030 magnetization
augmentation part 6.1481044 magnetization
Broyden mixing:
rms(total) = 0.10070E-01 rms(broyden)= 0.10052E-01
rms(prec ) = 0.12208E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3695
4.8194 2.4440 2.4440 1.2470 1.1356 1.1356 0.8971 0.8971 0.8157 0.8157
0.4108 0.4108 0.3301
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.90555119
-Hartree energ DENC = -20342.83154976
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18419411
PAW double counting = 18913.06758469 -18768.60498600
entropy T*S EENTRO = 0.04952893
eigenvalues EBANDS = -2141.49238184
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48035309 eV
energy without entropy = -383.52988202 energy(sigma->0) = -383.49686274
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.9750587E-02 (-0.1303216E-03)
number of electron 184.0000031 magnetization
augmentation part 6.1484628 magnetization
Broyden mixing:
rms(total) = 0.49890E-02 rms(broyden)= 0.49655E-02
rms(prec ) = 0.62389E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4031
5.4300 2.5201 2.5201 1.2078 1.2078 1.2042 0.9933 0.9933 0.8340 0.8340
0.7465 0.4109 0.4109 0.3301
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.90555119
-Hartree energ DENC = -20347.18120614
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19387997
PAW double counting = 18912.83936685 -18768.37612826
entropy T*S EENTRO = 0.04950382
eigenvalues EBANDS = -2137.16277671
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49010368 eV
energy without entropy = -383.53960750 energy(sigma->0) = -383.50660495
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.5648207E-02 (-0.3461926E-04)
number of electron 184.0000031 magnetization
augmentation part 6.1483718 magnetization
Broyden mixing:
rms(total) = 0.41817E-02 rms(broyden)= 0.41699E-02
rms(prec ) = 0.51039E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4611
6.0591 2.8585 2.4761 1.3965 1.3965 1.1823 1.0676 1.0676 0.8654 0.8654
0.7647 0.7647 0.3301 0.4111 0.4111
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.90555119
-Hartree energ DENC = -20348.71207891
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19596141
PAW double counting = 18916.98123644 -18772.51734843
entropy T*S EENTRO = 0.04981364
eigenvalues EBANDS = -2135.64059282
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49575189 eV
energy without entropy = -383.54556552 energy(sigma->0) = -383.51235643
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.5360978E-02 (-0.2534933E-04)
number of electron 184.0000031 magnetization
augmentation part 6.1481612 magnetization
Broyden mixing:
rms(total) = 0.20844E-02 rms(broyden)= 0.20781E-02
rms(prec ) = 0.27498E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5175
6.8290 3.0667 2.3630 1.5696 1.5696 1.4053 1.0759 1.0759 0.8709 0.8709
0.8589 0.7859 0.7859 0.3301 0.4111 0.4111
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.90555119
-Hartree energ DENC = -20349.76667215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19131084
PAW double counting = 18921.44519803 -18776.98089568
entropy T*S EENTRO = 0.04960794
eigenvalues EBANDS = -2134.58691864
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50111287 eV
energy without entropy = -383.55072081 energy(sigma->0) = -383.51764885
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.3681033E-02 (-0.1565438E-04)
number of electron 184.0000031 magnetization
augmentation part 6.1482983 magnetization
Broyden mixing:
rms(total) = 0.13789E-02 rms(broyden)= 0.13756E-02
rms(prec ) = 0.18491E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5919
7.3834 3.6244 2.3398 2.3398 1.3230 1.3230 1.2684 1.0741 1.0741 0.8661
0.8661 0.9389 0.7440 0.7440 0.3301 0.4111 0.4111
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.90555119
-Hartree energ DENC = -20350.22173158
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18327266
PAW double counting = 18922.80499268 -18778.33959477
entropy T*S EENTRO = 0.04970312
eigenvalues EBANDS = -2134.12869280
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50479390 eV
energy without entropy = -383.55449702 energy(sigma->0) = -383.52136161
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.2956633E-02 (-0.1707165E-04)
number of electron 184.0000031 magnetization
augmentation part 6.1481454 magnetization
Broyden mixing:
rms(total) = 0.10742E-02 rms(broyden)= 0.10726E-02
rms(prec ) = 0.12983E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5966
7.6085 3.8865 2.4051 2.4051 1.3901 1.2266 1.2266 1.1051 1.1051 0.9765
0.9765 0.8637 0.8637 0.7740 0.7740 0.3301 0.4111 0.4111
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.90555119
-Hartree energ DENC = -20350.53697617
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17905202
PAW double counting = 18924.90207131 -18780.43688097
entropy T*S EENTRO = 0.04966085
eigenvalues EBANDS = -2133.81193436
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50775053 eV
energy without entropy = -383.55741139 energy(sigma->0) = -383.52430415
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.9382752E-03 (-0.2995304E-05)
number of electron 184.0000031 magnetization
augmentation part 6.1480781 magnetization
Broyden mixing:
rms(total) = 0.56302E-03 rms(broyden)= 0.56203E-03
rms(prec ) = 0.73312E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6797
8.1111 4.5750 2.5927 2.5927 1.5432 1.5432 1.3212 1.3212 1.0454 1.0454
0.9994 0.8557 0.8557 0.8271 0.7669 0.7669 0.3301 0.4111 0.4111
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.90555119
-Hartree energ DENC = -20350.60529808
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17774167
PAW double counting = 18924.69414149 -18780.22903783
entropy T*S EENTRO = 0.04965345
eigenvalues EBANDS = -2133.74314629
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50868881 eV
energy without entropy = -383.55834226 energy(sigma->0) = -383.52523996
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.7833158E-03 (-0.4144361E-05)
number of electron 184.0000031 magnetization
augmentation part 6.1480977 magnetization
Broyden mixing:
rms(total) = 0.44975E-03 rms(broyden)= 0.44912E-03
rms(prec ) = 0.52597E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6879
8.2428 5.0801 2.6541 2.6541 1.7024 1.7024 1.0853 1.0853 1.1431 0.9963
0.9963 1.0211 1.0211 0.8555 0.8555 0.7550 0.7550 0.3301 0.4111 0.4111
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.90555119
-Hartree energ DENC = -20350.66692803
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17619374
PAW double counting = 18923.91885535 -18779.45364743
entropy T*S EENTRO = 0.04965221
eigenvalues EBANDS = -2133.68085475
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50947212 eV
energy without entropy = -383.55912433 energy(sigma->0) = -383.52602286
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.1801615E-03 (-0.3351589E-06)
number of electron 184.0000031 magnetization
augmentation part 6.1480895 magnetization
Broyden mixing:
rms(total) = 0.32857E-03 rms(broyden)= 0.32837E-03
rms(prec ) = 0.39035E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7153
8.4710 5.3339 2.8458 2.5789 1.8195 1.8195 1.2828 1.2828 1.1944 1.1944
0.3301 0.4111 0.4111 1.0349 1.0349 0.8562 0.8562 0.7614 0.7614 0.9005
0.8395
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.90555119
-Hartree energ DENC = -20350.68898484
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17636577
PAW double counting = 18923.72698163 -18779.26192131
entropy T*S EENTRO = 0.04964420
eigenvalues EBANDS = -2133.65899452
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50965228 eV
energy without entropy = -383.55929648 energy(sigma->0) = -383.52620035
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.1439031E-03 (-0.7802830E-06)
number of electron 184.0000031 magnetization
augmentation part 6.1480986 magnetization
Broyden mixing:
rms(total) = 0.32537E-03 rms(broyden)= 0.32509E-03
rms(prec ) = 0.36013E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7129
8.4704 5.6969 3.0369 2.5081 2.2191 1.4952 1.4080 1.4080 1.0627 1.0627
0.3301 0.4111 0.4111 0.9854 0.9854 1.0282 1.0282 0.8573 0.8573 0.9012
0.7606 0.7606
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.90555119
-Hartree energ DENC = -20350.70895363
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17630593
PAW double counting = 18923.46000659 -18778.99503375
entropy T*S EENTRO = 0.04964652
eigenvalues EBANDS = -2133.63902464
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50979619 eV
energy without entropy = -383.55944270 energy(sigma->0) = -383.52634503
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.6615462E-04 (-0.1824865E-06)
number of electron 184.0000031 magnetization
augmentation part 6.1480802 magnetization
Broyden mixing:
rms(total) = 0.20083E-03 rms(broyden)= 0.20067E-03
rms(prec ) = 0.22600E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7262
8.5856 5.8506 3.3196 2.4072 2.4072 1.8454 1.1413 1.1413 1.2760 1.2760
0.3301 0.4111 0.4111 1.0602 1.0602 1.0842 1.0842 0.8584 0.8584 0.8819
0.8819 0.7658 0.7658
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.90555119
-Hartree energ DENC = -20350.71566238
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17629576
PAW double counting = 18923.42947809 -18778.96454224
entropy T*S EENTRO = 0.04965139
eigenvalues EBANDS = -2133.63233975
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50986234 eV
energy without entropy = -383.55951373 energy(sigma->0) = -383.52641281
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.4451682E-04 (-0.2720133E-06)
number of electron 184.0000031 magnetization
augmentation part 6.1480700 magnetization
Broyden mixing:
rms(total) = 0.13907E-03 rms(broyden)= 0.13876E-03
rms(prec ) = 0.15618E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7584
8.6396 6.1694 3.7121 2.5469 2.5469 1.7364 1.7364 1.2868 1.2868 1.0672
1.0672 1.1958 0.3301 0.4111 0.4111 0.9971 0.9971 0.8576 0.8576 0.9775
0.9775 0.8706 0.7618 0.7618
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.90555119
-Hartree energ DENC = -20350.72536880
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17629291
PAW double counting = 18923.43221477 -18778.96721696
entropy T*S EENTRO = 0.04965232
eigenvalues EBANDS = -2133.62273789
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50990686 eV
energy without entropy = -383.55955918 energy(sigma->0) = -383.52645763
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.2861050E-04 (-0.1072448E-06)
number of electron 184.0000031 magnetization
augmentation part 6.1480850 magnetization
Broyden mixing:
rms(total) = 0.10525E-03 rms(broyden)= 0.10520E-03
rms(prec ) = 0.11725E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7893
8.7430 6.5538 4.2245 2.6723 2.5373 1.9649 1.9649 1.0912 1.0912 1.2842
1.2842 1.1514 1.1514 0.3301 0.4111 0.4111 0.9938 0.9938 0.8586 0.8586
0.9236 0.8552 0.8552 0.7638 0.7638
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.90555119
-Hartree energ DENC = -20350.73118030
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17620686
PAW double counting = 18923.45731696 -18778.99227596
entropy T*S EENTRO = 0.04965168
eigenvalues EBANDS = -2133.61691149
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50993547 eV
energy without entropy = -383.55958715 energy(sigma->0) = -383.52648603
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1191146E-04 (-0.6589484E-07)
number of electron 184.0000031 magnetization
augmentation part 6.1480914 magnetization
Broyden mixing:
rms(total) = 0.55487E-04 rms(broyden)= 0.55314E-04
rms(prec ) = 0.62489E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7748
8.8020 6.6714 4.4461 2.7640 2.4133 1.9366 1.9366 1.0524 1.0524 1.1380
1.1380 1.2760 1.2760 0.3301 0.4111 0.4111 1.0187 1.0187 1.0765 0.8570
0.8570 0.9273 0.9273 0.8786 0.7639 0.7639
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.90555119
-Hartree energ DENC = -20350.73472417
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17622922
PAW double counting = 18923.47220355 -18779.00715490
entropy T*S EENTRO = 0.04965099
eigenvalues EBANDS = -2133.61340885
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50994738 eV
energy without entropy = -383.55959837 energy(sigma->0) = -383.52649771
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.5155456E-05 (-0.2228087E-07)
number of electron 184.0000031 magnetization
augmentation part 6.1480914 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.90555119
-Hartree energ DENC = -20350.73686335
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17624334
PAW double counting = 18923.48905483 -18779.02399511
entropy T*S EENTRO = 0.04965021
eigenvalues EBANDS = -2133.61129925
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50995254 eV
energy without entropy = -383.55960275 energy(sigma->0) = -383.52650261
--------------------------------------------------------------------------------------------------------
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 -57.5889 2 -57.4242 3 -57.9700 4 -57.6514 5 -57.5696
6 -58.0257 7 -93.0704 8 -93.5253 9 -93.0572 10 -92.7924
11 -92.7788 12 -93.1773 13 -93.5792 14 -93.1359 15 -92.8314
16 -92.8003 17 -79.3710 18 -79.7157 19 -80.4335 20 -80.2500
21 -79.5041 22 -79.8107 23 -80.5000 24 -80.2990 25 -71.9837
26 -72.2313 27 -72.2547 28 -71.9469 29 -72.1639 30 -72.3311
31 -41.7061 32 -41.6128 33 -43.4141 34 -41.2210 35 -41.1762
36 -41.2810 37 -41.7665 38 -41.8009 39 -41.7368 40 -44.7548
41 -44.6897 42 -39.7651 43 -39.7417 44 -39.7027 45 -39.7742
46 -39.7202 47 -39.8089 48 -42.9262 49 -42.9402 50 -42.9173
51 -42.9738 52 -41.7693 53 -41.6806 54 -43.5430 55 -41.3795
56 -41.3188 57 -41.4622 58 -41.8191 59 -41.8502 60 -41.7996
61 -44.8231 62 -44.7434 63 -39.9227 64 -39.8341 65 -39.8479
66 -39.8316 67 -39.7490 68 -39.8084 69 -42.9049 70 -42.9136
71 -43.0463 72 -43.0574
E-fermi : -5.1915 XC(G=0): -1.0370 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0626 2.00000
2 -25.0094 2.00000
3 -24.5162 2.00000
4 -24.4534 2.00000
5 -24.1576 2.00000
6 -24.0651 2.00000
7 -23.6487 2.00000
8 -23.5324 2.00000
9 -20.5257 2.00000
10 -20.5143 2.00000
11 -20.3278 2.00000
12 -20.3257 2.00000
13 -19.5647 2.00000
14 -19.5441 2.00000
15 -17.2979 2.00000
16 -17.2307 2.00000
17 -16.8053 2.00000
18 -16.7025 2.00000
19 -16.3997 2.00000
20 -16.2781 2.00000
21 -13.7142 2.00000
22 -13.5960 2.00000
23 -13.3726 2.00000
24 -13.2346 2.00000
25 -12.8129 2.00000
26 -12.7711 2.00000
27 -12.5652 2.00000
28 -12.5132 2.00000
29 -12.2700 2.00000
30 -12.1410 2.00000
31 -11.7059 2.00000
32 -11.6281 2.00000
33 -11.4516 2.00000
34 -11.3578 2.00000
35 -11.3090 2.00000
36 -11.3073 2.00000
37 -10.5643 2.00000
38 -10.5210 2.00000
39 -10.2456 2.00000
40 -10.1790 2.00000
41 -10.0106 2.00000
42 -9.9265 2.00000
43 -9.8550 2.00000
44 -9.7867 2.00000
45 -9.6635 2.00000
46 -9.6351 2.00000
47 -9.5555 2.00000
48 -9.4952 2.00000
49 -9.4567 2.00000
50 -9.3901 2.00000
51 -9.2758 2.00000
52 -9.1775 2.00000
53 -9.1573 2.00000
54 -9.0993 2.00000
55 -9.0838 2.00000
56 -8.9493 2.00000
57 -8.8028 2.00000
58 -8.7226 2.00000
59 -8.6457 2.00000
60 -8.6347 2.00000
61 -8.4764 2.00000
62 -8.4484 2.00000
63 -8.2277 2.00000
64 -8.1924 2.00000
65 -8.1070 2.00000
66 -8.0768 2.00000
67 -7.9311 2.00000
68 -7.9304 2.00000
69 -7.8607 2.00000
70 -7.7943 2.00000
71 -7.5379 2.00000
72 -7.4716 2.00000
73 -7.4313 2.00000
74 -7.3540 2.00000
75 -7.1980 2.00000
76 -7.1067 2.00000
77 -7.0751 2.00000
78 -7.0424 2.00000
79 -6.8763 2.00000
80 -6.8590 2.00000
81 -6.7698 2.00000
82 -6.7350 2.00000
83 -6.7098 2.00000
84 -6.5690 2.00000
85 -6.0995 2.00000
86 -6.0460 2.00000
87 -5.9579 2.00000
88 -5.8993 2.00001
89 -5.4004 2.05833
90 -5.3901 2.04883
91 -5.3532 1.98454
92 -5.3282 1.90829
93 -0.8343 -0.00000
94 -0.7668 -0.00000
95 -0.3740 -0.00000
96 -0.3367 -0.00000
97 -0.2051 -0.00000
98 -0.1086 -0.00000
99 -0.0585 -0.00000
100 -0.0378 -0.00000
101 0.1426 0.00000
102 0.2413 0.00000
103 0.2848 0.00000
104 0.3363 0.00000
105 0.3761 0.00000
106 0.4068 0.00000
107 0.5139 0.00000
108 0.5233 0.00000
109 0.5454 0.00000
110 0.6035 0.00000
111 0.6374 0.00000
112 0.6616 0.00000
113 0.6750 0.00000
114 0.7001 0.00000
115 0.7514 0.00000
116 0.7662 0.00000
117 0.8001 0.00000
118 0.8176 0.00000
119 0.8310 0.00000
120 0.8470 0.00000
121 0.9061 0.00000
122 0.9204 0.00000
123 0.9227 0.00000
124 1.0393 0.00000
125 1.0505 0.00000
126 1.0825 0.00000
127 1.0967 0.00000
128 1.1121 0.00000
129 1.1476 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.180 13.537 0.001 0.003 -0.001 -0.004 -0.010 0.003
13.537 18.000 0.002 0.004 -0.001 -0.006 -0.014 0.005
0.001 0.002 -4.317 0.001 -0.003 8.447 -0.003 0.005
0.003 0.004 0.001 -4.314 0.001 -0.003 8.442 -0.002
-0.001 -0.001 -0.003 0.001 -4.310 0.005 -0.002 8.435
-0.004 -0.006 8.447 -0.003 0.005 -18.664 0.005 -0.009
-0.010 -0.014 -0.003 8.442 -0.002 0.005 -18.655 0.003
0.003 0.005 0.005 -0.002 8.435 -0.009 0.003 -18.642
total augmentation occupancy for first ion, spin component: 1
7.248 -3.070 0.101 0.203 -0.035 0.015 0.032 -0.006
-3.070 1.328 -0.076 -0.160 0.034 -0.008 -0.018 0.004
0.101 -0.076 1.591 -0.000 -0.004 0.137 -0.003 0.005
0.203 -0.160 -0.000 1.587 0.001 -0.003 0.131 -0.002
-0.035 0.034 -0.004 0.001 1.599 0.005 -0.002 0.124
0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001
0.032 -0.018 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.006 0.004 0.005 -0.002 0.124 0.001 -0.000 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 5045.31811 3707.02552 5241.54902 606.97899 -453.73308 1365.90987
Hartree 7036.67708 5836.94904 7477.11513 508.43708 -380.74691 1321.89562
E(xc) -723.82832 -724.06543 -723.87851 0.28350 -0.29615 -0.09101
Local -14073.81169-11533.04446-14685.63174 -1107.38183 812.76336 -2689.82178
n-local -65.31810 -63.00511 -64.62613 -0.10906 -0.32416 -1.47158
augment 10.97111 10.21178 10.06946 -0.36046 1.46970 -0.04189
Kinetic 2746.09464 2742.13659 2721.49300 -7.70118 20.79691 3.45712
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.1344227 -11.0293318 -11.1470322 0.1470575 -0.0703359 -0.1636401
in kB -1.9821466 -1.9634384 -1.9843914 0.0261791 -0.0125212 -0.0291312
external PRESSURE = -1.9766588 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 9000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.536E+02 0.182E+03 0.275E+02 -.533E+02 -.179E+03 -.273E+02 -.315E+00 -.304E+01 -.260E+00 -.548E-06 -.553E-04 -.417E-04
0.151E+03 0.112E+03 0.248E+02 -.149E+03 -.109E+03 -.245E+02 -.165E+01 -.258E+01 -.245E+00 -.346E-04 0.229E-04 0.198E-04
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0.832E+02 -.549E+02 -.884E+02 -.804E+02 0.543E+02 0.871E+02 -.284E+01 0.574E+00 0.126E+01 -.461E-04 0.368E-05 -.314E-04
0.551E+02 -.148E+03 -.632E+02 -.529E+02 0.147E+03 0.620E+02 -.222E+01 0.166E+01 0.125E+01 -.506E-05 -.841E-04 0.692E-04
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0.690E+02 -.557E+02 -.104E+03 -.758E+02 0.528E+02 0.121E+03 0.687E+01 0.292E+01 -.176E+02 -.340E-04 0.596E-04 -.141E-03
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0.229E+03 -.228E+03 -.517E+02 -.213E+03 0.261E+03 0.431E+02 -.158E+02 -.332E+02 0.859E+01 -.122E-03 -.210E-03 0.198E-03
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0.825E+01 -.737E+02 -.428E+02 -.711E+01 0.786E+02 0.446E+02 -.114E+01 -.485E+01 -.178E+01 -.111E-04 -.748E-05 0.150E-04
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0.485E+02 0.582E+02 0.411E+02 -.524E+02 -.599E+02 -.444E+02 0.386E+01 0.172E+01 0.327E+01 0.164E-04 -.100E-04 -.642E-06
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0.216E+01 0.677E+02 0.277E+02 0.109E+01 -.716E+02 -.294E+02 -.326E+01 0.393E+01 0.175E+01 0.106E-04 -.116E-04 -.835E-05
0.634E+02 -.602E+02 0.932E+02 -.680E+02 0.642E+02 -.989E+02 0.457E+01 -.402E+01 0.565E+01 0.299E-04 -.346E-04 0.108E-04
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0.699E+01 -.626E+02 -.270E+02 -.705E+01 0.650E+02 0.289E+02 0.630E-01 -.245E+01 -.190E+01 0.332E-04 0.346E-04 -.771E-05
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0.251E+02 0.597E+02 -.151E+01 -.271E+02 -.617E+02 0.264E+00 0.194E+01 0.205E+01 0.124E+01 0.173E-05 -.486E-04 -.320E-04
-.179E+02 0.436E+02 -.311E+02 0.204E+02 -.451E+02 0.323E+02 -.247E+01 0.146E+01 -.124E+01 0.510E-04 -.278E-04 -.112E-04
0.853E+02 -.192E+02 -.260E+02 -.921E+02 0.215E+02 0.249E+02 0.674E+01 -.225E+01 0.112E+01 -.871E-04 0.428E-04 0.116E-06
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0.154E+02 -.368E+01 -.806E+02 -.154E+02 0.269E+01 0.859E+02 0.317E-01 0.997E+00 -.529E+01 -.986E-05 0.105E-04 -.199E-04
0.442E+02 0.251E+02 0.648E+01 -.474E+02 -.288E+02 -.881E+01 0.325E+01 0.365E+01 0.234E+01 -.628E-05 0.189E-04 -.109E-04
0.414E+02 -.642E+02 -.978E+01 -.435E+02 0.690E+02 0.900E+01 0.214E+01 -.482E+01 0.780E+00 -.434E-05 -.309E-04 0.248E-07
0.113E+02 -.817E+02 0.139E+02 -.114E+02 0.866E+02 -.161E+02 0.168E+00 -.493E+01 0.214E+01 -.345E-05 -.663E-05 0.722E-05
0.448E+01 -.351E+02 -.734E+02 -.425E+01 0.357E+02 0.788E+02 -.230E+00 -.557E+00 -.532E+01 -.136E-05 -.133E-04 0.559E-04
0.623E+02 -.143E+02 -.396E+00 -.671E+02 0.120E+02 -.709E+00 0.474E+01 0.232E+01 0.111E+01 -.267E-04 -.338E-04 0.599E-05
-.353E+02 -.887E+02 0.866E+02 0.374E+02 0.950E+02 -.917E+02 -.206E+01 -.627E+01 0.504E+01 -.631E-05 -.398E-04 -.223E-04
-.369E+02 -.902E+02 -.711E+02 0.373E+02 0.962E+02 0.768E+02 -.342E+00 -.605E+01 -.569E+01 -.175E-04 0.335E-04 0.749E-04
-.459E+02 0.149E+02 0.511E+02 0.466E+02 -.151E+02 -.541E+02 -.729E+00 0.157E+00 0.298E+01 0.100E-04 -.431E-05 -.275E-05
-.707E+02 0.255E+02 -.192E+02 0.731E+02 -.263E+02 0.208E+02 -.243E+01 0.840E+00 -.171E+01 0.432E-05 -.130E-04 -.145E-04
0.379E+02 0.429E+02 -.411E+00 -.405E+02 -.443E+02 0.139E+01 0.263E+01 0.133E+01 -.981E+00 0.423E-05 0.557E-05 0.244E-05
0.765E+01 0.877E+00 0.517E+02 -.818E+01 0.907E+00 -.542E+02 0.544E+00 -.179E+01 0.249E+01 0.785E-05 0.786E-05 0.604E-05
0.385E+02 -.323E+01 -.270E+02 -.408E+02 0.525E+01 0.272E+02 0.231E+01 -.202E+01 -.212E+00 0.368E-05 0.667E-05 -.198E-04
0.191E+02 0.565E+02 -.249E+02 -.202E+02 -.594E+02 0.253E+02 0.110E+01 0.286E+01 -.407E+00 0.117E-04 0.122E-05 -.331E-04
-.276E+02 -.579E+02 -.548E+02 0.289E+02 0.648E+02 0.565E+02 -.131E+01 -.685E+01 -.167E+01 0.109E-04 0.270E-04 -.171E-04
-.751E+02 0.571E+02 -.447E+02 0.808E+02 -.612E+02 0.462E+02 -.566E+01 0.414E+01 -.148E+01 0.273E-04 -.893E-05 -.310E-04
-.699E+02 0.115E+02 0.647E+02 0.751E+02 -.991E+01 -.695E+02 -.516E+01 -.154E+01 0.478E+01 -.742E-05 0.239E-04 0.288E-04
-.347E+02 0.830E+02 -.331E+02 0.367E+02 -.883E+02 0.374E+02 -.195E+01 0.539E+01 -.431E+01 -.476E-05 0.466E-04 -.313E-06
-----------------------------------------------------------------------------------------------
0.393E+02 -.589E+02 -.323E+02 0.782E-13 -.824E-12 -.142E-12 -.393E+02 0.589E+02 0.324E+02 0.581E-03 -.431E-03 -.123E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.15210 10.57468 4.64744 0.007760 -0.001488 0.000175
7.71170 7.97161 3.91514 -0.004938 -0.005177 0.004804
3.80545 9.14946 3.16649 -0.001352 0.002644 0.000446
19.65288 12.74160 7.54231 0.007920 0.009398 -0.004635
16.75592 11.58838 7.56116 0.004120 -0.006605 0.013587
18.15492 15.48451 7.54100 0.001033 0.005006 -0.001110
7.77035 9.83528 4.02126 -0.002166 -0.008300 -0.012177
4.75113 10.74420 3.43293 -0.002854 -0.002607 0.001822
10.51541 10.81897 5.16154 -0.018964 -0.008983 -0.003732
13.18924 9.52843 5.17204 0.011548 0.001573 0.002624
10.94635 8.47707 7.02784 -0.002872 -0.015673 -0.003985
18.46819 11.46515 6.82419 0.012066 -0.003991 0.007832
19.58213 14.47488 6.87012 -0.003951 0.003467 -0.005190
19.37725 8.41317 6.76937 0.040524 0.011980 0.031371
17.43308 6.38364 5.71318 -0.030165 0.062826 0.023973
17.27576 7.30231 8.63322 0.085583 0.023082 0.185676
8.14861 10.49697 2.55404 -0.000349 -0.004007 -0.005795
8.97076 10.23958 5.08455 0.009703 0.004795 0.004702
5.48617 11.25947 2.01847 -0.006868 0.002213 -0.011365
3.69155 11.96757 3.83671 -0.007770 -0.002494 0.007774
18.39895 11.63151 5.17956 -0.015707 -0.010497 0.007638
19.06036 9.97051 7.18829 -0.002139 0.010488 -0.007970
19.45258 14.26003 5.21257 0.001251 0.002448 0.002124
21.01040 15.30294 7.10429 -0.001156 -0.006102 -0.012903
11.55738 9.56073 5.78553 -0.003801 -0.000694 0.008389
10.07136 9.23184 8.30874 0.007525 0.004683 0.009256
13.84871 11.12245 5.26508 0.006916 -0.001630 -0.027612
18.01877 7.36987 7.04357 -0.009446 -0.041671 -0.115549
18.33487 7.67838 9.94238 -0.055548 -0.002527 -0.066493
18.48129 5.13121 5.15366 0.005776 -0.035631 0.003255
5.80456 10.00198 5.52453 -0.002781 0.002388 0.001027
6.38824 11.59102 5.00997 -0.000847 0.005827 -0.001767
7.38303 10.89889 2.09199 0.002337 -0.001320 -0.000618
7.55712 7.51118 4.90234 -0.003645 -0.004387 0.005469
8.66309 7.59040 3.51385 0.001581 0.000931 0.000280
6.90861 7.62902 3.24479 -0.001839 0.004905 -0.000224
3.01009 9.27375 2.41550 0.000849 0.000288 0.000855
3.33941 8.79480 4.09938 -0.003132 0.000471 -0.002447
4.47811 8.35366 2.81217 -0.004172 -0.000020 0.000737
4.93185 11.72257 1.37047 -0.000832 -0.001839 0.004585
2.84005 11.71973 4.22780 0.005130 -0.000387 -0.000098
11.00612 11.21812 3.81353 0.007248 0.006521 -0.006620
10.48057 11.99525 6.07683 0.001246 0.010866 0.009957
13.91005 8.48106 5.96131 -0.000920 -0.005983 -0.002938
13.25323 9.18250 3.72114 -0.003021 -0.007468 -0.013822
10.00156 7.49346 6.42378 0.008677 0.005962 -0.000662
12.12979 7.79111 7.61708 0.002583 0.002465 -0.001791
9.12319 9.56202 8.14457 -0.011547 -0.002469 -0.007405
10.55121 9.84042 8.96848 -0.003642 0.000017 -0.000922
14.53529 11.42242 4.57605 -0.002849 -0.008150 -0.004695
14.02351 11.56703 6.16287 -0.007482 0.006123 0.016732
19.52942 12.77299 8.63847 0.001438 -0.001191 0.003814
20.67527 12.36703 7.35569 0.001879 0.003835 -0.002763
18.76903 12.47801 4.85184 0.002859 0.008815 -0.002416
16.75981 11.38959 8.64328 -0.000673 0.004563 0.005761
16.09507 10.84897 7.08382 0.005590 -0.007170 0.007742
16.32260 12.58718 7.39742 -0.001911 0.004290 0.001790
18.13217 16.49298 7.09951 0.001483 -0.003002 0.002825
18.21638 15.59487 8.63513 -0.000566 0.003818 -0.000209
17.19303 15.00124 7.31273 -0.002016 0.001505 0.002262
19.69421 15.00777 4.64327 0.000946 -0.003610 0.001986
21.02121 16.00323 7.77383 -0.001007 0.010377 0.008019
19.72393 8.31185 5.31846 -0.004708 -0.001282 -0.001892
20.55341 8.00560 7.59207 -0.005925 0.003480 -0.008292
16.17834 5.74587 6.20674 0.008919 0.005719 -0.000234
17.18619 7.24245 4.52020 0.006458 -0.004167 0.010780
16.16189 8.29049 8.73309 -0.017280 0.000627 -0.005195
16.76215 5.91397 8.81529 -0.002039 -0.008379 -0.010204
18.53116 8.65107 10.16771 -0.006295 -0.031747 -0.011798
19.14530 7.09589 10.14054 -0.012099 0.013469 -0.006439
19.21969 5.35243 4.49063 0.014940 0.004848 -0.022352
18.76779 4.37576 5.77229 -0.004614 -0.006067 -0.005751
-----------------------------------------------------------------------------------
total drift: -0.015595 -0.015461 0.024859
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.5099525369 eV
energy without entropy= -383.5596027458 energy(sigma->0) = -383.52650261
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.672 1.492 0.013 2.176
2 0.672 1.505 0.017 2.194
3 0.672 1.504 0.017 2.192
4 0.672 1.493 0.013 2.178
5 0.672 1.505 0.017 2.195
6 0.672 1.504 0.017 2.193
7 0.667 0.960 0.333 1.960
8 0.672 0.958 0.318 1.948
9 0.677 0.961 0.266 1.904
10 0.679 0.984 0.239 1.901
11 0.679 0.981 0.235 1.895
12 0.666 0.960 0.335 1.961
13 0.672 0.959 0.318 1.949
14 0.674 0.966 0.275 1.915
15 0.679 0.981 0.236 1.895
16 0.679 0.979 0.237 1.895
17 1.244 2.950 0.010 4.204
18 1.236 2.970 0.005 4.211
19 1.241 2.953 0.010 4.205
20 1.245 2.944 0.010 4.199
21 1.244 2.949 0.010 4.203
22 1.234 2.977 0.005 4.216
23 1.242 2.953 0.010 4.204
24 1.245 2.944 0.010 4.199
25 0.974 2.194 0.006 3.174
26 0.964 2.234 0.014 3.212
27 0.964 2.235 0.014 3.213
28 0.975 2.197 0.006 3.177
29 0.961 2.238 0.014 3.213
30 0.964 2.234 0.014 3.212
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.148 0.006 0.000 0.154
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.164
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.154 0.006 0.000 0.160
41 0.155 0.006 0.000 0.161
42 0.151 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 0.152 0.001 0.000 0.153
47 0.152 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.160 0.004 0.000 0.164
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 0.161
54 0.148 0.006 0.000 0.155
55 0.162 0.002 0.000 0.164
56 0.161 0.002 0.000 0.163
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.164
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 0.152
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.152
68 0.152 0.001 0.000 0.153
69 0.161 0.004 0.000 0.165
70 0.161 0.004 0.000 0.165
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.10 55.77 3.03 91.90
total amount of memory used by VASP MPI-rank0 563016. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7984. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 729.960
User time (sec): 660.780
System time (sec): 69.180
Elapsed time (sec): 732.816
Maximum memory used (kb): 1304976.
Average memory used (kb): N/A
Minor page faults: 385229
Major page faults: 0
Voluntary context switches: 12912