iterations/neb0_image08_iter5_OUTCAR.out output for 3: !!! 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
terminated
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.28 23:17:48
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 0.221 0.526 0.335- 31 1.10 32 1.10 8 1.86 7 1.89
2 0.273 0.396 0.286- 34 1.10 36 1.10 35 1.10 7 1.87
3 0.142 0.455 0.236- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.640 0.640 0.477- 53 1.10 52 1.11 13 1.86 12 1.87
5 0.545 0.583 0.482- 55 1.06 56 1.11 57 1.13 12 1.83
6 0.590 0.777 0.477- 58 1.10 60 1.10 59 1.10 13 1.87
7 0.275 0.489 0.293- 17 1.65 18 1.65 2 1.87 1 1.89
8 0.174 0.534 0.254- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.366 0.538 0.369- 42 1.49 43 1.49 18 1.65 25 1.75
10 0.454 0.473 0.369- 45 1.48 44 1.51 27 1.70 25 1.72
11 0.380 0.421 0.494- 47 1.49 46 1.49 26 1.71 25 1.76
12 0.600 0.576 0.430- 22 1.64 21 1.67 5 1.83 4 1.87
13 0.637 0.727 0.433- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.630 0.423 0.426- 64 1.49 63 1.49 22 1.65 28 1.73
15 0.566 0.322 0.355- 65 1.49 66 1.49 30 1.72 28 1.77
16 0.560 0.368 0.550- 67 1.49 68 1.49 29 1.74 28 1.75
17 0.287 0.522 0.196- 33 0.98 7 1.65
18 0.315 0.509 0.364- 9 1.65 7 1.65
19 0.199 0.560 0.160- 40 0.97 8 1.68
20 0.139 0.595 0.281- 41 0.97 8 1.67
21 0.598 0.584 0.320- 54 0.98 12 1.67
22 0.620 0.502 0.454- 12 1.64 14 1.65
23 0.633 0.716 0.322- 61 0.97 13 1.68
24 0.685 0.768 0.448- 62 0.97 13 1.67
25 0.401 0.475 0.411- 10 1.72 9 1.75 11 1.76
26 0.351 0.459 0.579- 49 1.02 48 1.02 11 1.71
27 0.474 0.553 0.372- 50 1.04 51 1.05 10 1.70
28 0.585 0.372 0.445- 14 1.73 16 1.75 15 1.77
29 0.596 0.387 0.638- 70 1.02 69 1.02 16 1.74
30 0.600 0.259 0.318- 71 1.02 72 1.02 15 1.72
31 0.209 0.497 0.394- 1 1.10
32 0.229 0.577 0.359- 1 1.10
33 0.262 0.542 0.165- 17 0.98
34 0.268 0.373 0.352- 2 1.10
35 0.304 0.377 0.260- 2 1.10
36 0.246 0.379 0.242- 2 1.10
37 0.116 0.461 0.186- 3 1.10
38 0.127 0.437 0.299- 3 1.10
39 0.165 0.415 0.213- 3 1.10
40 0.180 0.583 0.117- 19 0.97
41 0.110 0.583 0.307- 20 0.97
42 0.382 0.558 0.279- 9 1.49
43 0.365 0.597 0.430- 9 1.49
44 0.479 0.421 0.423- 10 1.51
45 0.457 0.456 0.273- 10 1.48
46 0.349 0.372 0.454- 11 1.49
47 0.420 0.387 0.533- 11 1.49
48 0.320 0.475 0.568- 26 1.02
49 0.367 0.489 0.623- 26 1.02
50 0.500 0.568 0.330- 27 1.04
51 0.481 0.576 0.434- 27 1.05
52 0.635 0.642 0.551- 4 1.11
53 0.674 0.621 0.465- 4 1.10
54 0.610 0.627 0.298- 21 0.98
55 0.543 0.573 0.552- 5 1.06
56 0.524 0.545 0.450- 5 1.11
57 0.529 0.632 0.468- 5 1.13
58 0.589 0.828 0.448- 6 1.10
59 0.592 0.783 0.550- 6 1.10
60 0.557 0.753 0.462- 6 1.10
61 0.641 0.753 0.284- 23 0.97
62 0.685 0.803 0.493- 24 0.97
63 0.642 0.418 0.329- 14 1.49
64 0.669 0.403 0.481- 14 1.49
65 0.524 0.290 0.389- 15 1.49
66 0.557 0.365 0.276- 15 1.49
67 0.523 0.417 0.557- 16 1.49
68 0.543 0.299 0.562- 16 1.49
69 0.602 0.435 0.653- 29 1.02
70 0.623 0.358 0.651- 29 1.02
71 0.625 0.270 0.274- 30 1.02
72 0.610 0.222 0.360- 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)
0.220704620 0.525846560 0.335178240
0.272679460 0.395673390 0.286288090
0.142478530 0.454624380 0.236420090
0.639561160 0.639967950 0.477419020
0.545210150 0.582817760 0.482052010
0.589547280 0.777088690 0.477373290
0.274675420 0.488841090 0.293343310
0.174031050 0.534340290 0.254161350
0.366099670 0.537937900 0.369422380
0.454335870 0.473029460 0.369143090
0.380321480 0.421139630 0.494237970
0.600258090 0.576258910 0.430424500
0.637159170 0.726635420 0.432736550
0.630229490 0.423303760 0.425926860
0.565577550 0.321689120 0.355486300
0.560101770 0.367979080 0.549910410
0.287259070 0.522027600 0.195553130
0.314633130 0.509195560 0.364275540
0.198519350 0.560192540 0.159875470
0.138667100 0.595455590 0.281042530
0.597511780 0.584378190 0.319952740
0.619641910 0.501555650 0.453862900
0.632801390 0.715831190 0.322176000
0.684728130 0.767971880 0.448337020
0.400991520 0.475172510 0.410913550
0.351381800 0.458679550 0.579148970
0.474256820 0.552778640 0.372399880
0.585008350 0.371529830 0.444571160
0.595632530 0.386811940 0.637669490
0.600353660 0.259493680 0.318296570
0.209108360 0.497231780 0.393634600
0.228546370 0.576663010 0.359339190
0.261712160 0.542058320 0.164805590
0.267530510 0.372714980 0.352158440
0.304407040 0.376664900 0.259521320
0.245912980 0.378568870 0.241602260
0.115964800 0.460795540 0.186353000
0.126948680 0.436860630 0.298589420
0.164893320 0.414819180 0.212783250
0.180035640 0.583250710 0.116659740
0.110297640 0.583125960 0.307133150
0.382498850 0.558044280 0.279492380
0.364981430 0.596907010 0.430428450
0.479349810 0.421471840 0.422672260
0.457464570 0.456199250 0.273353150
0.349000980 0.371776290 0.453512260
0.419963040 0.386694260 0.533053870
0.319764620 0.475226240 0.568265600
0.367340760 0.489110250 0.623168040
0.499921320 0.568378110 0.330244240
0.480744780 0.576131290 0.433577460
0.635325640 0.641501610 0.550573160
0.673565940 0.621211620 0.465079120
0.610024630 0.626842840 0.298133390
0.543367500 0.572534380 0.551585290
0.524019250 0.544558270 0.449569250
0.528700310 0.632280380 0.468042920
0.588782500 0.827503200 0.448014150
0.591595690 0.782595320 0.550336060
0.557463400 0.752918710 0.462200800
0.640842640 0.753267970 0.284250010
0.685085950 0.803027710 0.492959570
0.641847760 0.418491720 0.329270570
0.669489820 0.403177490 0.480825460
0.523633660 0.290147080 0.388512110
0.557229940 0.365029640 0.276040190
0.523191190 0.417392550 0.557075500
0.543095310 0.298616910 0.562413660
0.602082810 0.435422330 0.652594610
0.622568660 0.357635950 0.650738440
0.625043900 0.270495000 0.274129420
0.609976410 0.221711830 0.359518400
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)
0.22070462 0.52584656 0.33517824
0.27267946 0.39567339 0.28628809
0.14247853 0.45462438 0.23642009
0.63956116 0.63996795 0.47741902
0.54521015 0.58281776 0.48205201
0.58954728 0.77708869 0.47737329
0.27467542 0.48884109 0.29334331
0.17403105 0.53434029 0.25416135
0.36609967 0.53793790 0.36942238
0.45433587 0.47302946 0.36914309
0.38032148 0.42113963 0.49423797
0.60025809 0.57625891 0.43042450
0.63715917 0.72663542 0.43273655
0.63022949 0.42330376 0.42592686
0.56557755 0.32168912 0.35548630
0.56010177 0.36797908 0.54991041
0.28725907 0.52202760 0.19555313
0.31463313 0.50919556 0.36427554
0.19851935 0.56019254 0.15987547
0.13866710 0.59545559 0.28104253
0.59751178 0.58437819 0.31995274
0.61964191 0.50155565 0.45386290
0.63280139 0.71583119 0.32217600
0.68472813 0.76797188 0.44833702
0.40099152 0.47517251 0.41091355
0.35138180 0.45867955 0.57914897
0.47425682 0.55277864 0.37239988
0.58500835 0.37152983 0.44457116
0.59563253 0.38681194 0.63766949
0.60035366 0.25949368 0.31829657
0.20910836 0.49723178 0.39363460
0.22854637 0.57666301 0.35933919
0.26171216 0.54205832 0.16480559
0.26753051 0.37271498 0.35215844
0.30440704 0.37666490 0.25952132
0.24591298 0.37856887 0.24160226
0.11596480 0.46079554 0.18635300
0.12694868 0.43686063 0.29858942
0.16489332 0.41481918 0.21278325
0.18003564 0.58325071 0.11665974
0.11029764 0.58312596 0.30713315
0.38249885 0.55804428 0.27949238
0.36498143 0.59690701 0.43042845
0.47934981 0.42147184 0.42267226
0.45746457 0.45619925 0.27335315
0.34900098 0.37177629 0.45351226
0.41996304 0.38669426 0.53305387
0.31976462 0.47522624 0.56826560
0.36734076 0.48911025 0.62316804
0.49992132 0.56837811 0.33024424
0.48074478 0.57613129 0.43357746
0.63532564 0.64150161 0.55057316
0.67356594 0.62121162 0.46507912
0.61002463 0.62684284 0.29813339
0.54336750 0.57253438 0.55158529
0.52401925 0.54455827 0.44956925
0.52870031 0.63228038 0.46804292
0.58878250 0.82750320 0.44801415
0.59159569 0.78259532 0.55033606
0.55746340 0.75291871 0.46220080
0.64084264 0.75326797 0.28425001
0.68508595 0.80302771 0.49295957
0.64184776 0.41849172 0.32927057
0.66948982 0.40317749 0.48082546
0.52363366 0.29014708 0.38851211
0.55722994 0.36502964 0.27604019
0.52319119 0.41739255 0.55707550
0.54309531 0.29861691 0.56241366
0.60208281 0.43542233 0.65259461
0.62256866 0.35763595 0.65073844
0.62504390 0.27049500 0.27412942
0.60997641 0.22171183 0.35951840
position of ions in cartesian coordinates (Angst):
6.62113860 10.51693120 5.02767360
8.18038380 7.91346780 4.29432135
4.27435590 9.09248760 3.54630135
19.18683480 12.79935900 7.16128530
16.35630450 11.65635520 7.23078015
17.68641840 15.54177380 7.16059935
8.24026260 9.77682180 4.40014965
5.22093150 10.68680580 3.81242025
10.98299010 10.75875800 5.54133570
13.63007610 9.46058920 5.53714635
11.40964440 8.42279260 7.41356955
18.00774270 11.52517820 6.45636750
19.11477510 14.53270840 6.49104825
18.90688470 8.46607520 6.38890290
16.96732650 6.43378240 5.33229450
16.80305310 7.35958160 8.24865615
8.61777210 10.44055200 2.93329695
9.43899390 10.18391120 5.46413310
5.95558050 11.20385080 2.39813205
4.16001300 11.90911180 4.21563795
17.92535340 11.68756380 4.79929110
18.58925730 10.03111300 6.80794350
18.98404170 14.31662380 4.83264000
20.54184390 15.35943760 6.72505530
12.02974560 9.50345020 6.16370325
10.54145400 9.17359100 8.68723455
14.22770460 11.05557280 5.58599820
17.55025050 7.43059660 6.66856740
17.86897590 7.73623880 9.56504235
18.01060980 5.18987360 4.77444855
6.27325080 9.94463560 5.90451900
6.85639110 11.53326020 5.39008785
7.85136480 10.84116640 2.47208385
8.02591530 7.45429960 5.28237660
9.13221120 7.53329800 3.89281980
7.37738940 7.57137740 3.62403390
3.47894400 9.21591080 2.79529500
3.80846040 8.73721260 4.47884130
4.94679960 8.29638360 3.19174875
5.40106920 11.66501420 1.74989610
3.30892920 11.66251920 4.60699725
11.47496550 11.16088560 4.19238570
10.94944290 11.93814020 6.45642675
14.38049430 8.42943680 6.34008390
13.72393710 9.12398500 4.10029725
10.47002940 7.43552580 6.80268390
12.59889120 7.73388520 7.99580805
9.59293860 9.50452480 8.52398400
11.02022280 9.78220500 9.34752060
14.99763960 11.36756220 4.95366360
14.42234340 11.52262580 6.50366190
19.05976920 12.83003220 8.25859740
20.20697820 12.42423240 6.97618680
18.30073890 12.53685680 4.47200085
16.30102500 11.45068760 8.27377935
15.72057750 10.89116540 6.74353875
15.86100930 12.64560760 7.02064380
17.66347500 16.55006400 6.72021225
17.74787070 15.65190640 8.25504090
16.72390200 15.05837420 6.93301200
19.22527920 15.06535940 4.26375015
20.55257850 16.06055420 7.39439355
19.25543280 8.36983440 4.93905855
20.08469460 8.06354980 7.21238190
15.70900980 5.80294160 5.82768165
16.71689820 7.30059280 4.14060285
15.69573570 8.34785100 8.35613250
16.29285930 5.97233820 8.43620490
18.06248430 8.70844660 9.78891915
18.67705980 7.15271900 9.76107660
18.75131700 5.40990000 4.11194130
18.29929230 4.43423660 5.39277600
--------------------------------------------------------------------------------------------------------
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 563009. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7977. 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 2387
Maximum index for augmentation-charges 1429 (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) : 0.1452419E+04 (-0.4425515E+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 = 15348.74785361
-Hartree energ DENC = -20862.80465146
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.72504636
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.05247047
eigenvalues EBANDS = -1104.04656332
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1452.41916691 eV
energy without entropy = 1452.47163738 energy(sigma->0) = 1452.43665706
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 426
total energy-change (2. order) :-0.1221406E+04 (-0.1146172E+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 = 15348.74785361
-Hartree energ DENC = -20862.80465146
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.72504636
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05970666
eigenvalues EBANDS = -2325.56513690
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 231.01277046 eV
energy without entropy = 230.95306379 energy(sigma->0) = 230.99286824
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5906512E+03 (-0.5872167E+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 = 15348.74785361
-Hartree energ DENC = -20862.80465146
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.72504636
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03517781
eigenvalues EBANDS = -2916.19180663
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -359.63842812 eV
energy without entropy = -359.67360594 energy(sigma->0) = -359.65015406
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7258160E+02 (-0.7229324E+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 = 15348.74785361
-Hartree energ DENC = -20862.80465146
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.72504636
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03972151
eigenvalues EBANDS = -2988.77795380
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -432.22003159 eV
energy without entropy = -432.25975311 energy(sigma->0) = -432.23327210
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1655195E+01 (-0.1651974E+01)
number of electron 183.9999932 magnetization
augmentation part 8.2705627 magnetization
Broyden mixing:
rms(total) = 0.42631E+01 rms(broyden)= 0.42606E+01
rms(prec ) = 0.44221E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15348.74785361
-Hartree energ DENC = -20862.80465146
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.72504636
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04002390
eigenvalues EBANDS = -2990.43345087
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.87522628 eV
energy without entropy = -433.91525018 energy(sigma->0) = -433.88856758
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4565594E+02 (-0.1464290E+02)
number of electron 183.9999947 magnetization
augmentation part 6.3818701 magnetization
Broyden mixing:
rms(total) = 0.20800E+01 rms(broyden)= 0.20793E+01
rms(prec ) = 0.21185E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1546
1.1546
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15348.74785361
-Hartree energ DENC = -21289.98687645
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.85331445
PAW double counting = 10148.84558802 -10003.35005110
entropy T*S EENTRO = 0.05349015
eigenvalues EBANDS = -2537.62431030
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.21928601 eV
energy without entropy = -388.27277616 energy(sigma->0) = -388.23711606
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3463521E+01 (-0.1332884E+01)
number of electron 183.9999950 magnetization
augmentation part 6.0966964 magnetization
Broyden mixing:
rms(total) = 0.10394E+01 rms(broyden)= 0.10392E+01
rms(prec ) = 0.10645E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2901
1.2901 1.2901
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15348.74785361
-Hartree energ DENC = -21433.78487597
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.99926797
PAW double counting = 15083.70352192 -14938.93818006
entropy T*S EENTRO = 0.03577361
eigenvalues EBANDS = -2397.76083191
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.75576524 eV
energy without entropy = -384.79153885 energy(sigma->0) = -384.76768978
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1436309E+01 (-0.2222968E+00)
number of electron 183.9999949 magnetization
augmentation part 6.1888637 magnetization
Broyden mixing:
rms(total) = 0.42820E+00 rms(broyden)= 0.42815E+00
rms(prec ) = 0.44682E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4770
2.2780 1.0765 1.0765
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15348.74785361
-Hartree energ DENC = -21508.49945305
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.98642339
PAW double counting = 17353.34944582 -17208.80624894
entropy T*S EENTRO = 0.03952015
eigenvalues EBANDS = -2325.37870242
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.31945585 eV
energy without entropy = -383.35897600 energy(sigma->0) = -383.33262923
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.5389846E+00 (-0.7376278E-01)
number of electron 183.9999949 magnetization
augmentation part 6.1589597 magnetization
Broyden mixing:
rms(total) = 0.14751E+00 rms(broyden)= 0.14732E+00
rms(prec ) = 0.16794E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3069
2.2672 1.1291 0.9156 0.9156
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15348.74785361
-Hartree energ DENC = -21591.77154458
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.11134479
PAW double counting = 19052.14066207 -18907.90286731
entropy T*S EENTRO = 0.04494582
eigenvalues EBANDS = -2245.39257124
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.78047125 eV
energy without entropy = -382.82541707 energy(sigma->0) = -382.79545319
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.5759845E-01 (-0.6100872E-01)
number of electron 183.9999949 magnetization
augmentation part 6.1570590 magnetization
Broyden mixing:
rms(total) = 0.88909E-01 rms(broyden)= 0.88652E-01
rms(prec ) = 0.10604E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2310
2.2690 1.3109 1.0125 1.0125 0.5498
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15348.74785361
-Hartree energ DENC = -21607.14071950
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.44756553
PAW double counting = 19076.66836284 -18932.39577078
entropy T*S EENTRO = 0.04982789
eigenvalues EBANDS = -2230.34169798
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.72287280 eV
energy without entropy = -382.77270069 energy(sigma->0) = -382.73948210
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.3529960E-01 (-0.8043700E-02)
number of electron 183.9999949 magnetization
augmentation part 6.1499380 magnetization
Broyden mixing:
rms(total) = 0.75209E-01 rms(broyden)= 0.75088E-01
rms(prec ) = 0.90479E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1231
2.2691 1.3585 0.9927 0.9927 0.5629 0.5629
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15348.74785361
-Hartree energ DENC = -21622.31483837
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.79210644
PAW double counting = 19109.51889740 -18965.20949758
entropy T*S EENTRO = 0.05013839
eigenvalues EBANDS = -2215.51393869
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.68757320 eV
energy without entropy = -382.73771159 energy(sigma->0) = -382.70428600
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1507223E-01 (-0.1577546E-02)
number of electron 183.9999949 magnetization
augmentation part 6.1493113 magnetization
Broyden mixing:
rms(total) = 0.65878E-01 rms(broyden)= 0.65758E-01
rms(prec ) = 0.80663E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2331
2.1780 2.1780 1.1053 1.1053 0.8590 0.8590 0.3470
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15348.74785361
-Hartree energ DENC = -21629.21201693
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.91380587
PAW double counting = 19111.46008421 -18967.13295907
entropy T*S EENTRO = 0.05670304
eigenvalues EBANDS = -2208.74767729
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.67250097 eV
energy without entropy = -382.72920401 energy(sigma->0) = -382.69140198
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) : 0.5129178E-02 (-0.5618669E-02)
number of electron 183.9999949 magnetization
augmentation part 6.1447476 magnetization
Broyden mixing:
rms(total) = 0.11929E+00 rms(broyden)= 0.11898E+00
rms(prec ) = 0.13350E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1839
2.3787 2.3787 1.1372 1.1372 0.9214 0.5940 0.5940 0.3300
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15348.74785361
-Hartree energ DENC = -21652.71422351
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29530106
PAW double counting = 19089.78329057 -18945.38952320
entropy T*S EENTRO = 0.05480822
eigenvalues EBANDS = -2185.68658413
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.66737179 eV
energy without entropy = -382.72218001 energy(sigma->0) = -382.68564120
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.2627335E-01 (-0.1320593E-01)
number of electron 183.9999949 magnetization
augmentation part 6.1474357 magnetization
Broyden mixing:
rms(total) = 0.26988E-01 rms(broyden)= 0.26417E-01
rms(prec ) = 0.36692E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1837
2.6205 2.6205 1.1062 1.1062 0.8705 0.8705 0.5579 0.5579 0.3430
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15348.74785361
-Hartree energ DENC = -21660.98834986
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.41200697
PAW double counting = 19085.34509274 -18940.93097702
entropy T*S EENTRO = 0.05043422
eigenvalues EBANDS = -2177.51886470
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.64109844 eV
energy without entropy = -382.69153266 energy(sigma->0) = -382.65790985
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.2176023E-02 (-0.1122487E-02)
number of electron 183.9999949 magnetization
augmentation part 6.1453541 magnetization
Broyden mixing:
rms(total) = 0.15060E-01 rms(broyden)= 0.15019E-01
rms(prec ) = 0.23926E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2132
3.0491 2.5673 1.1019 1.1019 1.0361 0.9054 0.9054 0.5612 0.5612 0.3421
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15348.74785361
-Hartree energ DENC = -21671.99373122
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.56549263
PAW double counting = 19075.66421863 -18931.23397706
entropy T*S EENTRO = 0.05097693
eigenvalues EBANDS = -2166.68581358
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.64327447 eV
energy without entropy = -382.69425140 energy(sigma->0) = -382.66026678
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7412094E-02 (-0.4796464E-03)
number of electron 183.9999949 magnetization
augmentation part 6.1429482 magnetization
Broyden mixing:
rms(total) = 0.13859E-01 rms(broyden)= 0.13833E-01
rms(prec ) = 0.19462E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2519
3.3877 2.5509 1.3932 1.3932 1.0263 1.0263 0.7768 0.7768 0.5491 0.5491
0.3415
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15348.74785361
-Hartree energ DENC = -21682.14035973
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.67110589
PAW double counting = 19057.53326043 -18913.09591138
entropy T*S EENTRO = 0.05177463
eigenvalues EBANDS = -2156.66011560
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.65068656 eV
energy without entropy = -382.70246119 energy(sigma->0) = -382.66794477
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1049952E-01 (-0.3307901E-03)
number of electron 183.9999949 magnetization
augmentation part 6.1422133 magnetization
Broyden mixing:
rms(total) = 0.13124E-01 rms(broyden)= 0.13087E-01
rms(prec ) = 0.16500E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2928
4.0485 2.4315 2.0711 1.1228 1.1228 0.9756 0.9756 0.7687 0.5581 0.5581
0.3414 0.5391
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15348.74785361
-Hartree energ DENC = -21690.40270501
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.72563296
PAW double counting = 19041.61564171 -18897.17344665
entropy T*S EENTRO = 0.05126464
eigenvalues EBANDS = -2148.46713294
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.66118608 eV
energy without entropy = -382.71245072 energy(sigma->0) = -382.67827430
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7416539E-02 (-0.2671410E-03)
number of electron 183.9999949 magnetization
augmentation part 6.1423438 magnetization
Broyden mixing:
rms(total) = 0.92920E-02 rms(broyden)= 0.92577E-02
rms(prec ) = 0.11559E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3698
4.9443 2.4203 2.4203 1.1409 1.1409 1.0578 1.0578 0.9713 0.7263 0.5676
0.5676 0.3411 0.4512
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15348.74785361
-Hartree energ DENC = -21696.63352676
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.76711807
PAW double counting = 19036.74102415 -18892.29644279
entropy T*S EENTRO = 0.05131662
eigenvalues EBANDS = -2142.28765112
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.66860262 eV
energy without entropy = -382.71991924 energy(sigma->0) = -382.68570816
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7407843E-02 (-0.1266576E-03)
number of electron 183.9999949 magnetization
augmentation part 6.1428223 magnetization
Broyden mixing:
rms(total) = 0.73833E-02 rms(broyden)= 0.73643E-02
rms(prec ) = 0.86812E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3827
5.2718 2.4726 2.4726 1.3060 1.3060 1.1412 0.9399 0.9399 0.9131 0.5657
0.5657 0.6696 0.3413 0.4528
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15348.74785361
-Hartree energ DENC = -21700.60489116
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.78229848
PAW double counting = 19035.16692597 -18890.72115415
entropy T*S EENTRO = 0.05205682
eigenvalues EBANDS = -2138.34080562
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.67601047 eV
energy without entropy = -382.72806728 energy(sigma->0) = -382.69336274
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.7085993E-02 (-0.7120744E-04)
number of electron 183.9999949 magnetization
augmentation part 6.1430060 magnetization
Broyden mixing:
rms(total) = 0.80424E-02 rms(broyden)= 0.80246E-02
rms(prec ) = 0.90707E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4633
6.0634 2.6188 2.6188 1.4532 1.4532 1.2686 0.9940 0.9940 0.9139 0.9139
0.7411 0.5649 0.5649 0.3412 0.4449
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15348.74785361
-Hartree energ DENC = -21702.12945910
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.77861190
PAW double counting = 19041.16542404 -18896.71924630
entropy T*S EENTRO = 0.05190565
eigenvalues EBANDS = -2136.81989185
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.68309646 eV
energy without entropy = -382.73500211 energy(sigma->0) = -382.70039834
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.6216522E-02 (-0.5140335E-04)
number of electron 183.9999949 magnetization
augmentation part 6.1426200 magnetization
Broyden mixing:
rms(total) = 0.54419E-02 rms(broyden)= 0.54323E-02
rms(prec ) = 0.60275E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4830
6.5628 3.0145 2.3906 2.1219 1.1946 1.1946 1.0302 1.0302 0.8604 0.8604
0.7751 0.7751 0.5649 0.5649 0.3412 0.4466
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15348.74785361
-Hartree energ DENC = -21703.42611325
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.77281318
PAW double counting = 19046.27188111 -18901.82570994
entropy T*S EENTRO = 0.05148629
eigenvalues EBANDS = -2135.52322957
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.68931298 eV
energy without entropy = -382.74079927 energy(sigma->0) = -382.70647508
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.2339220E-02 (-0.1697690E-04)
number of electron 183.9999949 magnetization
augmentation part 6.1423404 magnetization
Broyden mixing:
rms(total) = 0.38445E-02 rms(broyden)= 0.38360E-02
rms(prec ) = 0.42749E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5209
7.0418 3.4202 2.3106 2.3106 1.2644 1.2644 0.9431 0.9431 1.0196 1.0196
0.8621 0.8621 0.5646 0.5646 0.6745 0.3412 0.4487
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15348.74785361
-Hartree energ DENC = -21703.85482480
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.77026095
PAW double counting = 19047.42965833 -18902.98336403
entropy T*S EENTRO = 0.05136437
eigenvalues EBANDS = -2135.09430623
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.69165220 eV
energy without entropy = -382.74301657 energy(sigma->0) = -382.70877366
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.2158059E-02 (-0.1445841E-04)
number of electron 183.9999949 magnetization
augmentation part 6.1423031 magnetization
Broyden mixing:
rms(total) = 0.25201E-02 rms(broyden)= 0.25144E-02
rms(prec ) = 0.28359E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5198
7.3144 3.5307 2.2824 2.2824 1.3672 1.3672 0.9722 0.9722 1.0232 1.0232
0.8700 0.8700 0.7817 0.7817 0.5650 0.5650 0.3412 0.4477
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15348.74785361
-Hartree energ DENC = -21704.11970699
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.76571638
PAW double counting = 19048.81487603 -18904.36860565
entropy T*S EENTRO = 0.05141365
eigenvalues EBANDS = -2134.82706288
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.69381026 eV
energy without entropy = -382.74522391 energy(sigma->0) = -382.71094814
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1058788E-02 (-0.4395078E-05)
number of electron 183.9999949 magnetization
augmentation part 6.1424025 magnetization
Broyden mixing:
rms(total) = 0.20913E-02 rms(broyden)= 0.20880E-02
rms(prec ) = 0.23345E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4952
7.4599 3.6486 2.0778 2.0778 1.8415 1.3504 0.9371 0.9371 0.9972 0.9972
0.9308 0.9308 0.8136 0.8136 0.5649 0.5649 0.6762 0.3412 0.4480
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15348.74785361
-Hartree energ DENC = -21704.22259149
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.76372726
PAW double counting = 19048.31395097 -18903.86751881
entropy T*S EENTRO = 0.05149765
eigenvalues EBANDS = -2134.72349383
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.69486905 eV
energy without entropy = -382.74636670 energy(sigma->0) = -382.71203493
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.6904514E-03 (-0.1201105E-05)
number of electron 183.9999949 magnetization
augmentation part 6.1424114 magnetization
Broyden mixing:
rms(total) = 0.14631E-02 rms(broyden)= 0.14618E-02
rms(prec ) = 0.16426E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5931
7.8382 4.3094 2.5499 2.5499 1.5124 1.5124 1.0333 1.0333 1.1108 1.1108
1.0601 0.9407 0.9407 0.8670 0.8670 0.5649 0.5649 0.7063 0.3412 0.4479
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15348.74785361
-Hartree energ DENC = -21704.28495545
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.76280764
PAW double counting = 19048.32785452 -18903.88161630
entropy T*S EENTRO = 0.05156012
eigenvalues EBANDS = -2134.66076922
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.69555950 eV
energy without entropy = -382.74711962 energy(sigma->0) = -382.71274621
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.1122084E-02 (-0.8536358E-05)
number of electron 183.9999949 magnetization
augmentation part 6.1424542 magnetization
Broyden mixing:
rms(total) = 0.70953E-03 rms(broyden)= 0.70262E-03
rms(prec ) = 0.81071E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6254
8.0122 5.0079 2.5759 2.5759 1.7603 1.7603 1.0230 1.0230 1.2628 1.0364
1.0364 0.9551 0.9551 0.8582 0.8582 0.5649 0.5649 0.7713 0.7418 0.3412
0.4479
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15348.74785361
-Hartree energ DENC = -21704.36542378
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.76073591
PAW double counting = 19048.29422530 -18903.84785359
entropy T*S EENTRO = 0.05158061
eigenvalues EBANDS = -2134.57950524
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.69668158 eV
energy without entropy = -382.74826219 energy(sigma->0) = -382.71387512
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 246
total energy-change (2. order) :-0.2211467E-03 (-0.9052608E-06)
number of electron 183.9999949 magnetization
augmentation part 6.1423934 magnetization
Broyden mixing:
rms(total) = 0.39689E-03 rms(broyden)= 0.39559E-03
rms(prec ) = 0.45860E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6093
8.1941 5.0122 2.6383 2.6383 1.6752 1.6752 1.0827 1.0827 1.2549 1.0615
1.0615 1.0505 1.0505 0.8508 0.8508 0.5649 0.5649 0.7997 0.7997 0.7070
0.3412 0.4479
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15348.74785361
-Hartree energ DENC = -21704.40017915
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.76095328
PAW double counting = 19048.45852362 -18904.01241489
entropy T*S EENTRO = 0.05153582
eigenvalues EBANDS = -2134.54488061
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.69690273 eV
energy without entropy = -382.74843855 energy(sigma->0) = -382.71408134
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1143542E-03 (-0.3132935E-06)
number of electron 183.9999949 magnetization
augmentation part 6.1424080 magnetization
Broyden mixing:
rms(total) = 0.43015E-03 rms(broyden)= 0.42936E-03
rms(prec ) = 0.49407E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6203
8.2499 5.2088 2.6475 2.6475 1.9890 1.5749 1.5749 1.0438 1.0438 1.1958
1.1958 1.0286 1.0286 0.8722 0.8722 0.5649 0.5649 0.8501 0.7992 0.7992
0.7259 0.3412 0.4479
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15348.74785361
-Hartree energ DENC = -21704.41697113
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.76084979
PAW double counting = 19047.94352106 -18903.49737698
entropy T*S EENTRO = 0.05157636
eigenvalues EBANDS = -2134.52817538
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.69701708 eV
energy without entropy = -382.74859345 energy(sigma->0) = -382.71420921
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.9697237E-04 (-0.2476605E-06)
number of electron 183.9999949 magnetization
augmentation part 6.1424122 magnetization
Broyden mixing:
rms(total) = 0.38787E-03 rms(broyden)= 0.38782E-03
rms(prec ) = 0.43508E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6617
8.5435 5.6416 3.1002 2.5139 2.1173 1.7849 1.7849 1.0627 1.0627 1.3053
1.0078 1.0078 1.0426 1.0426 0.5649 0.5649 0.8649 0.8649 0.8288 0.8288
0.8384 0.7186 0.3412 0.4479
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15348.74785361
-Hartree energ DENC = -21704.42813352
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.76082812
PAW double counting = 19047.79247211 -18903.34634404
entropy T*S EENTRO = 0.05156827
eigenvalues EBANDS = -2134.51706421
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.69711406 eV
energy without entropy = -382.74868233 energy(sigma->0) = -382.71430348
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.7627214E-04 (-0.2510310E-06)
number of electron 183.9999949 magnetization
augmentation part 6.1424019 magnetization
Broyden mixing:
rms(total) = 0.15091E-03 rms(broyden)= 0.14916E-03
rms(prec ) = 0.16886E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6567
8.6358 5.8228 3.2685 2.2321 2.0619 2.0619 1.4812 1.4812 1.0651 1.0651
1.1720 1.1720 0.9900 0.9900 0.5649 0.5649 0.8952 0.8952 0.9610 0.8282
0.8282 0.8727 0.7176 0.3412 0.4479
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15348.74785361
-Hartree energ DENC = -21704.44852241
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.76095685
PAW double counting = 19047.67150602 -18903.22536255
entropy T*S EENTRO = 0.05154144
eigenvalues EBANDS = -2134.49686887
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.69719033 eV
energy without entropy = -382.74873177 energy(sigma->0) = -382.71437081
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.1795966E-04 (-0.1093175E-06)
number of electron 183.9999949 magnetization
augmentation part 6.1423938 magnetization
Broyden mixing:
rms(total) = 0.10580E-03 rms(broyden)= 0.10565E-03
rms(prec ) = 0.12364E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6688
8.6650 6.0205 3.4988 2.3816 2.3816 1.7280 1.7280 1.4537 1.4537 1.0627
1.0627 0.9901 0.9901 0.5649 0.5649 1.1137 0.8935 0.8935 0.9116 0.9116
0.9461 0.8337 0.8337 0.7168 0.3412 0.4479
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15348.74785361
-Hartree energ DENC = -21704.45404580
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.76104630
PAW double counting = 19047.70455497 -18903.25840795
entropy T*S EENTRO = 0.05154196
eigenvalues EBANDS = -2134.49145697
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.69720829 eV
energy without entropy = -382.74875025 energy(sigma->0) = -382.71438894
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.2231327E-04 (-0.7831939E-07)
number of electron 183.9999949 magnetization
augmentation part 6.1423919 magnetization
Broyden mixing:
rms(total) = 0.12073E-03 rms(broyden)= 0.12069E-03
rms(prec ) = 0.13195E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7054
8.7626 6.4161 4.0050 2.5350 2.5350 1.7972 1.7972 1.4133 1.4133 1.0806
1.0806 1.2385 1.0254 1.0254 1.0450 1.0450 0.5649 0.5649 0.8827 0.8827
0.8991 0.8991 0.8170 0.8170 0.7151 0.3412 0.4479
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15348.74785361
-Hartree energ DENC = -21704.45730758
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.76102708
PAW double counting = 19047.67455806 -18903.22839996
entropy T*S EENTRO = 0.05154164
eigenvalues EBANDS = -2134.48820905
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.69723060 eV
energy without entropy = -382.74877224 energy(sigma->0) = -382.71441115
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1410617E-04 (-0.5190248E-07)
number of electron 183.9999949 magnetization
augmentation part 6.1423921 magnetization
Broyden mixing:
rms(total) = 0.61980E-04 rms(broyden)= 0.61757E-04
rms(prec ) = 0.69077E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7434
8.8309 6.8135 4.4915 2.7602 2.4235 1.7535 1.7535 1.7601 1.7601 1.0729
1.0729 1.3082 1.0402 1.0402 0.5649 0.5649 1.0349 1.0349 1.0209 1.0209
0.8651 0.8651 0.8204 0.8204 0.8149 0.7181 0.3412 0.4479
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15348.74785361
-Hartree energ DENC = -21704.46024723
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.76099750
PAW double counting = 19047.70527985 -18903.25911237
entropy T*S EENTRO = 0.05154727
eigenvalues EBANDS = -2134.48526894
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.69724471 eV
energy without entropy = -382.74879198 energy(sigma->0) = -382.71442713
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.6513250E-05 (-0.4442409E-07)
number of electron 183.9999949 magnetization
augmentation part 6.1423921 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15348.74785361
-Hartree energ DENC = -21704.46281748
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.76099116
PAW double counting = 19047.71733388 -18903.27116084
entropy T*S EENTRO = 0.05154705
eigenvalues EBANDS = -2134.48270420
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.69725122 eV
energy without entropy = -382.74879827 energy(sigma->0) = -382.71443357
--------------------------------------------------------------------------------------------------------
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 -57.5714 2 -57.4129 3 -57.9543 4 -57.6297 5 -57.5625
6 -58.0379 7 -93.0586 8 -93.5099 9 -93.0384 10 -92.7308
11 -92.7309 12 -93.1939 13 -93.5877 14 -93.1265 15 -92.7917
16 -92.7487 17 -79.3533 18 -79.7069 19 -80.4195 20 -80.2326
21 -79.5929 22 -79.8157 23 -80.5124 24 -80.3112 25 -71.9589
26 -72.1370 27 -72.3801 28 -71.8969 29 -72.1182 30 -72.2586
31 -41.6889 32 -41.5957 33 -43.3996 34 -41.2071 35 -41.1629
36 -41.2716 37 -41.7510 38 -41.7878 39 -41.7192 40 -44.7490
41 -44.6823 42 -39.7110 43 -39.7160 44 -39.7437 45 -39.7642
46 -39.6702 47 -39.7368 48 -42.8569 49 -42.8787 50 -42.8314
51 -42.9867 52 -41.7597 53 -41.6860 54 -43.5602 55 -41.8254
56 -41.6805 57 -41.5683 58 -41.8325 59 -41.8568 60 -41.8104
61 -44.8263 62 -44.7475 63 -39.9246 64 -39.8132 65 -39.8062
66 -39.7754 67 -39.7177 68 -39.7782 69 -42.8733 70 -42.8800
71 -42.9848 72 -43.0003
E-fermi : -5.1377 XC(G=0): -1.0184 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0725 2.00000
2 -24.9969 2.00000
3 -24.5287 2.00000
4 -24.4400 2.00000
5 -24.1798 2.00000
6 -24.0554 2.00000
7 -23.6635 2.00000
8 -23.5226 2.00000
9 -20.7309 2.00000
10 -20.4814 2.00000
11 -20.3354 2.00000
12 -20.2737 2.00000
13 -19.5815 2.00000
14 -19.5265 2.00000
15 -17.3455 2.00000
16 -17.2149 2.00000
17 -16.9632 2.00000
18 -16.6874 2.00000
19 -16.5124 2.00000
20 -16.2639 2.00000
21 -13.7384 2.00000
22 -13.5869 2.00000
23 -13.3867 2.00000
24 -13.2287 2.00000
25 -12.8574 2.00000
26 -12.7294 2.00000
27 -12.5769 2.00000
28 -12.5029 2.00000
29 -12.2862 2.00000
30 -12.1566 2.00000
31 -11.7088 2.00000
32 -11.6558 2.00000
33 -11.3945 2.00000
34 -11.2994 2.00000
35 -11.2740 2.00000
36 -11.2440 2.00000
37 -10.5969 2.00000
38 -10.5291 2.00000
39 -10.2564 2.00000
40 -10.1753 2.00000
41 -10.0840 2.00000
42 -9.9172 2.00000
43 -9.8835 2.00000
44 -9.7961 2.00000
45 -9.7689 2.00000
46 -9.6883 2.00000
47 -9.6548 2.00000
48 -9.5461 2.00000
49 -9.4454 2.00000
50 -9.4327 2.00000
51 -9.3548 2.00000
52 -9.2504 2.00000
53 -9.1705 2.00000
54 -9.0862 2.00000
55 -9.0579 2.00000
56 -8.9215 2.00000
57 -8.8346 2.00000
58 -8.6981 2.00000
59 -8.6351 2.00000
60 -8.6280 2.00000
61 -8.5070 2.00000
62 -8.4576 2.00000
63 -8.2019 2.00000
64 -8.1551 2.00000
65 -8.1155 2.00000
66 -8.0436 2.00000
67 -7.9111 2.00000
68 -7.8934 2.00000
69 -7.8309 2.00000
70 -7.7764 2.00000
71 -7.5525 2.00000
72 -7.4609 2.00000
73 -7.4252 2.00000
74 -7.3343 2.00000
75 -7.2052 2.00000
76 -7.1174 2.00000
77 -7.0250 2.00000
78 -6.9941 2.00000
79 -6.8890 2.00000
80 -6.8422 2.00000
81 -6.8230 2.00000
82 -6.7192 2.00000
83 -6.7081 2.00000
84 -6.5476 2.00000
85 -6.1666 2.00000
86 -6.0354 2.00000
87 -5.9326 2.00000
88 -5.8773 2.00000
89 -5.3581 2.06544
90 -5.3349 2.04722
91 -5.3168 2.02122
92 -5.2638 1.86613
93 -0.8402 -0.00000
94 -0.7513 -0.00000
95 -0.3954 -0.00000
96 -0.2726 -0.00000
97 -0.1787 -0.00000
98 -0.1079 -0.00000
99 -0.0342 -0.00000
100 0.0129 -0.00000
101 0.1605 -0.00000
102 0.2631 0.00000
103 0.2804 0.00000
104 0.3476 0.00000
105 0.3858 0.00000
106 0.4215 0.00000
107 0.5300 0.00000
108 0.5694 0.00000
109 0.5945 0.00000
110 0.6286 0.00000
111 0.6787 0.00000
112 0.6846 0.00000
113 0.7067 0.00000
114 0.7177 0.00000
115 0.7482 0.00000
116 0.8020 0.00000
117 0.8150 0.00000
118 0.8367 0.00000
119 0.8637 0.00000
120 0.8773 0.00000
121 0.9144 0.00000
122 0.9307 0.00000
123 0.9661 0.00000
124 1.0673 0.00000
125 1.0801 0.00000
126 1.0915 0.00000
127 1.1091 0.00000
128 1.1436 0.00000
129 1.1470 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
10.179 13.535 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.535 17.998 0.002 0.004 -0.001 -0.006 -0.014 0.005
0.001 0.002 -4.316 0.001 -0.003 8.445 -0.003 0.005
0.003 0.004 0.001 -4.313 0.001 -0.003 8.440 -0.002
-0.001 -0.001 -0.003 0.001 -4.309 0.005 -0.002 8.433
-0.004 -0.006 8.445 -0.003 0.005 -18.660 0.005 -0.009
-0.010 -0.014 -0.003 8.440 -0.002 0.005 -18.651 0.003
0.004 0.005 0.005 -0.002 8.433 -0.009 0.003 -18.638
total augmentation occupancy for first ion, spin component: 1
7.241 -3.067 0.101 0.203 -0.040 0.015 0.032 -0.006
-3.067 1.326 -0.076 -0.160 0.037 -0.008 -0.018 0.004
0.101 -0.076 1.591 -0.001 -0.004 0.137 -0.003 0.006
0.203 -0.160 -0.001 1.586 0.001 -0.003 0.131 -0.002
-0.040 0.037 -0.004 0.001 1.598 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 0.006 -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 4875.51585 4634.60814 5838.61116 731.45013 -468.10246 1232.42829
Hartree 6807.40615 6776.91240 8120.14440 630.51567 -397.58743 1183.24238
E(xc) -724.10291 -724.64891 -724.37941 0.29007 -0.29971 0.13833
Local -13671.53192-13401.81677-15929.64433 -1355.40083 843.34515 -2417.90680
n-local -63.99134 -62.00475 -64.25254 -0.76616 -0.14359 -2.98879
augment 10.79285 10.15353 10.07394 -0.29102 1.44341 0.04874
Kinetic 2747.46625 2743.55492 2726.93742 -4.99990 21.72864 6.57927
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -5.6823161 -10.4786823 -9.7466203 0.7979730 0.3840055 1.5414330
in kB -1.0115642 -1.8654119 -1.7350905 0.1420549 0.0683605 0.2744054
external PRESSURE = -1.5373555 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
-----------------------------------------------------------------------------------------------
0.104E+03 -.309E+02 -.107E+03 -.103E+03 0.295E+02 0.103E+03 -.115E+01 0.136E+01 0.328E+01 0.606E-05 -.259E-04 -.101E-04
0.633E+02 0.184E+03 0.284E+02 -.630E+02 -.181E+03 -.281E+02 -.297E+00 -.301E+01 -.264E+00 0.441E-04 0.267E-04 0.855E-05
0.159E+03 0.112E+03 0.249E+02 -.157E+03 -.109E+03 -.246E+02 -.165E+01 -.260E+01 -.252E+00 0.154E-04 0.184E-04 0.162E-04
-.140E+03 -.351E+02 -.105E+03 0.137E+03 0.352E+02 0.102E+03 0.283E+01 -.639E-01 0.261E+01 -.267E-04 0.452E-04 -.587E-04
0.421E+02 -.809E+02 -.112E+03 -.393E+02 0.802E+02 0.111E+03 -.334E+01 0.121E+01 0.866E+00 -.369E-04 0.428E-04 -.102E-03
0.493E+02 -.155E+03 -.630E+02 -.471E+02 0.154E+03 0.617E+02 -.222E+01 0.164E+01 0.126E+01 -.128E-04 -.690E-04 0.283E-04
0.905E+02 0.552E+02 -.537E+00 -.927E+02 -.570E+02 -.107E+01 0.216E+01 0.183E+01 0.159E+01 -.242E-04 -.329E-04 -.697E-04
0.122E+03 0.230E+02 -.216E+02 -.122E+03 -.259E+02 0.233E+02 0.149E+00 0.287E+01 -.165E+01 0.206E-04 -.388E-04 0.402E-04
-.102E+02 -.159E+03 0.261E+02 0.119E+02 0.162E+03 -.274E+02 -.157E+01 -.242E+01 0.129E+01 0.185E-03 -.132E-04 0.110E-04
-.285E+02 0.105E+03 0.792E+02 0.296E+02 -.106E+03 -.804E+02 -.991E+00 -.372E+00 0.108E+01 0.312E-04 0.270E-03 -.798E-05
0.274E+02 0.164E+03 -.795E+02 -.277E+02 -.167E+03 0.812E+02 0.517E+00 0.207E+01 -.186E+01 0.665E-04 0.250E-04 -.195E-03
-.550E+02 -.567E+02 -.416E+02 0.535E+02 0.595E+02 0.432E+02 0.220E+01 -.270E+01 -.189E+01 -.886E-04 0.129E-03 -.265E-03
-.474E+02 -.931E+02 -.554E+02 0.454E+02 0.927E+02 0.580E+02 0.200E+01 0.378E+00 -.267E+01 -.218E-04 -.545E-04 -.510E-04
-.221E+03 0.104E+03 0.518E+02 0.223E+03 -.106E+03 -.532E+02 -.182E+01 0.268E+01 0.152E+01 0.235E-03 -.470E-04 -.316E-03
0.444E+02 0.108E+03 0.919E+02 -.462E+02 -.109E+03 -.938E+02 0.160E+01 0.101E+01 0.200E+01 0.284E-03 -.596E-03 -.425E-03
0.607E+02 0.120E+03 -.109E+03 -.622E+02 -.120E+03 0.110E+03 0.169E+01 0.165E+00 -.125E+01 -.353E-03 -.104E-03 -.321E-03
-.765E+02 -.654E+02 0.263E+03 0.112E+03 0.629E+02 -.273E+03 -.360E+02 0.255E+01 0.104E+02 0.610E-04 -.709E-04 0.783E-04
0.888E+02 -.557E+02 -.104E+03 -.958E+02 0.529E+02 0.121E+03 0.700E+01 0.276E+01 -.176E+02 0.111E-03 -.269E-04 -.103E-03
0.718E+02 -.111E+03 0.243E+03 -.380E+02 0.103E+03 -.242E+03 -.338E+02 0.872E+01 -.171E+01 -.636E-06 -.109E-03 0.646E-04
0.241E+03 -.228E+03 -.517E+02 -.225E+03 0.261E+03 0.430E+02 -.158E+02 -.332E+02 0.864E+01 0.384E-04 -.113E-03 0.799E-04
-.527E+02 0.132E+02 0.304E+03 0.380E+02 -.419E+02 -.322E+03 0.146E+02 0.288E+02 0.185E+02 -.426E-04 -.106E-03 -.119E-03
-.230E+03 0.487E+02 -.828E+02 0.236E+03 -.478E+02 0.974E+02 -.538E+01 -.114E+01 -.146E+02 -.117E-04 -.355E-05 -.333E-03
-.930E+02 -.125E+03 0.253E+03 0.823E+02 0.920E+02 -.259E+03 0.107E+02 0.327E+02 0.553E+01 -.226E-04 -.926E-04 -.307E-04
-.316E+03 -.175E+03 -.274E+02 0.343E+03 0.161E+03 0.411E+01 -.264E+02 0.139E+02 0.233E+02 -.859E-04 -.109E-03 -.125E-04
0.166E+02 0.532E+02 -.110E+02 -.173E+02 -.548E+02 0.121E+02 0.912E-01 0.144E+01 -.854E+00 -.627E-04 0.251E-04 -.420E-04
0.107E+03 0.418E+02 -.208E+03 -.106E+03 -.571E+02 0.212E+03 -.102E+01 0.154E+02 -.333E+01 0.128E-04 0.203E-04 -.150E-03
0.562E+02 -.123E+03 0.890E+02 -.700E+02 0.125E+03 -.941E+02 0.143E+02 -.361E+00 0.506E+01 -.987E-04 0.654E-04 -.741E-04
-.570E+02 0.139E+03 0.181E+01 0.559E+02 -.140E+03 -.178E+01 0.106E+01 0.734E+00 -.358E+00 -.147E-04 -.159E-03 -.546E-03
-.791E+02 0.835E+02 -.216E+03 0.655E+02 -.889E+02 0.222E+03 0.133E+02 0.532E+01 -.577E+01 0.134E-03 0.316E-04 -.354E-03
-.795E+02 0.189E+03 0.104E+03 0.658E+02 -.191E+03 -.110E+03 0.139E+02 0.134E+01 0.609E+01 -.145E-03 -.549E-04 -.126E-03
0.453E+02 0.278E+02 -.719E+02 -.469E+02 -.305E+02 0.761E+02 0.162E+01 0.270E+01 -.422E+01 -.312E-05 0.444E-05 0.253E-06
0.106E+02 -.738E+02 -.428E+02 -.943E+01 0.787E+02 0.446E+02 -.113E+01 -.485E+01 -.178E+01 -.423E-05 -.141E-04 0.246E-05
0.469E+02 -.462E+02 0.777E+02 -.530E+02 0.496E+02 -.817E+02 0.615E+01 -.334E+01 0.395E+01 0.273E-04 -.192E-04 0.161E-04
0.280E+02 0.634E+02 -.495E+02 -.287E+02 -.657E+02 0.543E+02 0.714E+00 0.229E+01 -.482E+01 0.119E-04 0.165E-05 -.975E-05
-.346E+02 0.602E+02 0.342E+02 0.392E+02 -.621E+02 -.361E+02 -.466E+01 0.189E+01 0.197E+01 0.390E-05 -.635E-06 0.802E-05
0.507E+02 0.584E+02 0.413E+02 -.546E+02 -.601E+02 -.446E+02 0.386E+01 0.172E+01 0.327E+01 0.154E-04 0.230E-05 0.621E-05
0.729E+02 0.144E+02 0.469E+02 -.768E+02 -.138E+02 -.505E+02 0.388E+01 -.548E+00 0.367E+01 -.768E-06 0.217E-05 -.269E-05
0.577E+02 0.406E+02 -.475E+02 -.600E+02 -.424E+02 0.520E+02 0.227E+01 0.179E+01 -.450E+01 -.198E-05 0.623E-05 0.137E-04
0.410E+01 0.677E+02 0.278E+02 -.851E+00 -.716E+02 -.295E+02 -.325E+01 0.393E+01 0.175E+01 0.374E-05 0.397E-05 -.536E-06
0.654E+02 -.602E+02 0.934E+02 -.700E+02 0.642E+02 -.991E+02 0.458E+01 -.401E+01 0.567E+01 -.653E-05 -.593E-05 -.111E-04
0.114E+03 0.247E+00 -.451E+02 -.122E+03 -.212E+01 0.484E+02 0.737E+01 0.187E+01 -.337E+01 -.186E-04 -.167E-04 0.275E-04
-.874E+01 -.347E+02 0.498E+02 0.974E+01 0.356E+02 -.526E+02 -.102E+01 -.870E+00 0.285E+01 0.194E-04 -.305E-05 0.141E-04
0.113E+02 -.632E+02 -.277E+02 -.113E+02 0.657E+02 0.296E+02 0.636E-01 -.244E+01 -.188E+01 0.190E-04 -.860E-05 -.783E-05
-.569E+01 0.410E+02 -.932E+01 0.711E+01 -.429E+02 0.108E+02 -.148E+01 0.205E+01 -.159E+01 0.158E-06 0.900E-06 -.199E-04
-.251E+01 0.236E+02 0.599E+02 0.267E+01 -.245E+02 -.632E+02 -.203E+00 0.698E+00 0.307E+01 0.468E-05 0.170E-04 0.397E-05
0.284E+02 0.606E+02 -.206E+01 -.303E+02 -.626E+02 0.826E+00 0.192E+01 0.205E+01 0.125E+01 0.132E-04 0.413E-05 -.193E-04
-.131E+02 0.449E+02 -.338E+02 0.155E+02 -.464E+02 0.350E+02 -.246E+01 0.146E+01 -.122E+01 -.887E-05 0.952E-05 -.402E-04
0.879E+02 -.192E+02 -.270E+02 -.947E+02 0.214E+02 0.259E+02 0.673E+01 -.225E+01 0.111E+01 -.626E-04 0.284E-04 -.232E-04
-.168E+02 -.432E+02 -.801E+02 0.202E+02 0.474E+02 0.848E+02 -.336E+01 -.421E+01 -.473E+01 0.321E-04 0.569E-04 0.296E-04
-.331E+02 -.377E+02 0.701E+02 0.371E+02 0.393E+02 -.739E+02 -.485E+01 -.207E+01 0.409E+01 -.145E-03 -.480E-04 0.983E-04
0.150E+02 -.550E+02 -.573E+02 -.149E+02 0.576E+02 0.619E+02 -.118E+01 -.304E+01 -.573E+01 -.517E-04 -.774E-04 -.185E-03
-.230E+02 -.117E+02 -.864E+02 0.225E+02 0.118E+02 0.915E+02 0.562E+00 -.103E+00 -.521E+01 -.868E-05 0.177E-04 0.663E-05
-.963E+02 0.155E+02 -.777E+01 0.101E+03 -.173E+02 0.692E+01 -.491E+01 0.184E+01 0.844E+00 0.135E-05 0.376E-05 -.182E-04
-.389E+02 -.636E+02 0.758E+02 0.418E+02 0.702E+02 -.785E+02 -.298E+01 -.677E+01 0.283E+01 -.505E-04 -.115E-03 0.222E-04
0.115E+02 -.620E+01 -.874E+02 -.116E+02 0.494E+01 0.944E+02 0.393E+00 0.121E+01 -.578E+01 -.115E-04 0.279E-04 -.178E-04
0.235E+02 0.242E+02 -.350E+01 -.255E+02 -.280E+02 0.162E+01 0.301E+01 0.376E+01 0.235E+01 -.412E-04 0.132E-04 -.563E-04
0.361E+02 -.717E+02 -.115E+02 -.378E+02 0.755E+02 0.109E+02 0.216E+01 -.439E+01 0.899E+00 -.733E-05 -.469E-05 -.138E-04
0.102E+02 -.830E+02 0.141E+02 -.104E+02 0.879E+02 -.162E+02 0.170E+00 -.494E+01 0.214E+01 -.304E-05 -.214E-04 0.680E-05
0.310E+01 -.367E+02 -.737E+02 -.287E+01 0.372E+02 0.790E+02 -.229E+00 -.556E+00 -.532E+01 -.365E-05 -.119E-04 0.245E-04
0.609E+02 -.171E+02 -.240E+00 -.657E+02 0.148E+02 -.860E+00 0.473E+01 0.232E+01 0.110E+01 -.643E-05 -.177E-04 0.276E-05
-.368E+02 -.896E+02 0.871E+02 0.388E+02 0.959E+02 -.921E+02 -.205E+01 -.626E+01 0.503E+01 -.107E-04 -.418E-04 -.656E-06
-.385E+02 -.907E+02 -.710E+02 0.389E+02 0.968E+02 0.767E+02 -.341E+00 -.604E+01 -.568E+01 -.108E-04 -.166E-04 0.129E-04
-.493E+02 0.156E+02 0.521E+02 0.500E+02 -.157E+02 -.551E+02 -.735E+00 0.149E+00 0.299E+01 -.273E-05 -.313E-04 -.141E-04
-.738E+02 0.260E+02 -.192E+02 0.762E+02 -.268E+02 0.209E+02 -.243E+01 0.832E+00 -.171E+01 0.247E-04 -.160E-04 -.643E-04
0.355E+02 0.475E+02 0.140E+01 -.381E+02 -.488E+02 -.423E+00 0.263E+01 0.131E+01 -.983E+00 0.567E-04 -.253E-04 -.536E-04
0.468E+01 0.347E+01 0.549E+02 -.520E+01 -.173E+01 -.573E+02 0.546E+00 -.178E+01 0.246E+01 0.385E-04 -.658E-04 0.179E-04
0.308E+02 0.954E-01 -.325E+02 -.332E+02 0.196E+01 0.328E+02 0.233E+01 -.203E+01 -.220E+00 -.457E-04 0.148E-04 -.673E-04
0.158E+02 0.600E+02 -.262E+02 -.169E+02 -.629E+02 0.266E+02 0.109E+01 0.287E+01 -.423E+00 -.276E-04 -.466E-04 -.786E-04
-.309E+02 -.574E+02 -.566E+02 0.322E+02 0.643E+02 0.583E+02 -.130E+01 -.689E+01 -.167E+01 0.506E-04 0.241E-03 0.227E-04
-.779E+02 0.582E+02 -.456E+02 0.836E+02 -.624E+02 0.471E+02 -.568E+01 0.418E+01 -.147E+01 0.208E-03 -.143E-03 0.346E-05
-.719E+02 0.126E+02 0.653E+02 0.770E+02 -.111E+02 -.701E+02 -.515E+01 -.152E+01 0.475E+01 -.264E-03 -.695E-04 0.234E-03
-.366E+02 0.843E+02 -.326E+02 0.385E+02 -.896E+02 0.369E+02 -.196E+01 0.537E+01 -.430E+01 -.110E-03 0.274E-03 -.229E-03
-----------------------------------------------------------------------------------------------
0.380E+02 -.604E+02 -.303E+02 0.995E-13 0.128E-12 0.639E-13 -.380E+02 0.604E+02 0.303E+02 -.181E-03 -.122E-02 -.375E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.62114 10.51693 5.02767 0.021600 -0.006921 -0.012644
8.18038 7.91347 4.29432 0.012179 -0.004011 0.008685
4.27436 9.09249 3.54630 0.006128 -0.003284 -0.006519
19.18683 12.79936 7.16129 0.136353 0.097293 0.039289
16.35630 11.65636 7.23078 -0.588934 0.580983 -0.785770
17.68642 15.54177 7.16060 -0.004839 -0.015008 0.012788
8.24026 9.77682 4.40015 -0.018917 0.010319 -0.013496
5.22093 10.68681 3.81242 -0.008095 -0.001711 -0.005366
10.98299 10.75876 5.54134 0.049409 0.081460 -0.055477
13.63008 9.46059 5.53715 0.031843 -0.589836 -0.150457
11.40964 8.42279 7.41357 0.141918 -0.118214 -0.160482
18.00774 11.52518 6.45637 0.687064 0.123720 -0.265762
19.11478 14.53271 6.49105 -0.021328 -0.037002 -0.038549
18.90688 8.46608 6.38890 0.059763 0.172100 0.111401
16.96733 6.43378 5.33229 -0.138617 0.294576 0.127947
16.80305 7.35958 8.24866 0.236621 0.057103 0.437891
8.61777 10.44055 2.93330 0.001653 -0.025575 0.011965
9.43899 10.18391 5.46413 -0.028048 -0.014388 0.008162
5.95558 11.20385 2.39813 0.017653 0.000254 0.017608
4.16001 11.90911 4.21564 0.018928 -0.006521 -0.001314
17.92535 11.68756 4.79929 -0.091855 0.092422 0.261124
18.58926 10.03111 6.80794 0.082226 -0.239082 -0.037303
18.98404 14.31662 4.83264 0.019739 0.014497 0.007489
20.54184 15.35944 6.72506 0.030285 0.037164 0.010620
12.02975 9.50345 6.16370 -0.527056 -0.121686 0.231304
10.54145 9.17359 8.68723 -0.112948 0.109848 0.126362
14.22770 11.05557 5.58600 0.521562 1.482876 0.007513
17.55025 7.43060 6.66857 -0.066042 -0.173734 -0.322450
17.86898 7.73624 9.56504 -0.253386 -0.074653 -0.232334
18.01061 5.18987 4.77445 0.173006 -0.186641 -0.065552
6.27325 9.94464 5.90452 -0.005417 -0.004168 0.006090
6.85639 11.53326 5.39009 0.005228 0.010491 -0.000085
7.85136 10.84117 2.47208 -0.008162 0.005394 -0.009389
8.02592 7.45430 5.28238 -0.002494 -0.004687 -0.003504
9.13221 7.53330 3.89282 -0.005091 -0.005164 0.003764
7.37739 7.57138 3.62403 -0.006023 0.001668 -0.002677
3.47894 9.21591 2.79529 -0.000312 0.004275 0.000103
3.80846 8.73721 4.47884 -0.004022 0.002518 0.003683
4.94680 8.29638 3.19175 -0.007402 0.002447 0.002759
5.40107 11.66501 1.74990 -0.019247 0.013523 -0.015520
3.30893 11.66252 4.60700 -0.017074 -0.012147 0.010588
11.47497 11.16089 4.19239 -0.025362 -0.009280 0.022779
10.94944 11.93814 6.45643 0.003949 -0.022492 -0.000167
14.38049 8.42944 6.34008 -0.057592 0.149193 -0.109691
13.72394 9.12398 4.10030 -0.043059 -0.200146 -0.252962
10.47003 7.43553 6.80268 0.018569 0.034773 0.010849
12.59889 7.73389 7.99581 -0.033319 0.028227 -0.018767
9.59294 9.50452 8.52398 0.012720 -0.012639 -0.003126
11.02022 9.78221 9.34752 -0.003245 -0.007978 -0.000030
14.99764 11.36756 4.95366 -0.801537 -0.400808 0.273098
14.42234 11.52263 6.50366 -1.055057 -0.437065 -1.209904
19.05977 12.83003 8.25860 0.005736 -0.008904 -0.049068
20.20698 12.42423 6.97619 0.090848 0.024327 -0.004246
18.30074 12.53686 4.47200 -0.076063 -0.112510 0.067483
16.30103 11.45069 8.27378 0.228252 -0.052618 1.257408
15.72058 10.89117 6.74354 0.960347 0.006696 0.470881
15.86101 12.64561 7.02064 0.456476 -0.518497 0.236349
17.66348 16.55006 6.72021 -0.000324 0.011868 -0.006943
17.74787 15.65191 8.25504 -0.001245 0.002947 -0.007548
16.72390 15.05837 6.93301 0.011322 0.010320 0.002075
19.22528 15.06536 4.26375 -0.006273 -0.018227 0.007367
20.55258 16.06055 7.39439 0.002403 -0.003644 -0.009402
19.25543 8.36983 4.93906 -0.010191 -0.002982 -0.012839
20.08469 8.06355 7.21238 -0.007697 0.015905 -0.014761
15.70901 5.80294 5.82768 0.029634 0.000231 -0.001173
16.71690 7.30059 4.14060 0.017592 -0.041112 0.059774
15.69574 8.34785 8.35613 -0.034243 0.029808 0.041208
16.29286 5.97234 8.43620 -0.019951 -0.026618 -0.015168
18.06248 8.70845 9.78892 0.019644 0.012615 0.004926
18.67706 7.15272 9.76108 0.052861 -0.012814 0.014393
18.75132 5.40990 4.11194 -0.030182 0.004017 0.004996
18.29929 4.43424 5.39278 -0.022863 0.006908 -0.020270
-----------------------------------------------------------------------------------
total drift: 0.045395 -0.032570 0.010746
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -382.6972512212 eV
energy without entropy= -382.7487982740 energy(sigma->0) = -382.71443357
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.671 1.491 0.013 2.176
2 0.672 1.505 0.017 2.194
3 0.672 1.504 0.017 2.193
4 0.672 1.496 0.013 2.182
5 0.679 1.530 0.018 2.227
6 0.672 1.504 0.017 2.193
7 0.667 0.959 0.333 1.959
8 0.672 0.958 0.317 1.947
9 0.677 0.961 0.267 1.905
10 0.682 1.007 0.254 1.943
11 0.679 0.982 0.236 1.897
12 0.667 0.972 0.343 1.982
13 0.672 0.959 0.318 1.949
14 0.674 0.965 0.273 1.912
15 0.679 0.980 0.236 1.895
16 0.680 0.979 0.236 1.895
17 1.244 2.950 0.010 4.204
18 1.236 2.971 0.005 4.212
19 1.241 2.954 0.010 4.205
20 1.245 2.944 0.010 4.199
21 1.244 2.942 0.010 4.196
22 1.234 2.978 0.005 4.216
23 1.242 2.952 0.010 4.203
24 1.245 2.944 0.010 4.200
25 0.974 2.202 0.006 3.182
26 0.963 2.240 0.014 3.217
27 0.973 2.215 0.014 3.203
28 0.974 2.198 0.006 3.179
29 0.961 2.235 0.014 3.211
30 0.964 2.238 0.014 3.215
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 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.164
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.154 0.006 0.000 0.160
41 0.155 0.006 0.000 0.161
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.150 0.001 0.000 0.151
45 0.153 0.001 0.000 0.154
46 0.152 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 0.154 0.004 0.000 0.158
51 0.154 0.004 0.000 0.158
52 0.159 0.002 0.000 0.161
53 0.159 0.002 0.000 0.161
54 0.147 0.006 0.000 0.153
55 0.168 0.002 0.000 0.171
56 0.160 0.003 0.000 0.163
57 0.158 0.002 0.000 0.160
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.163
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 0.151 0.001 0.000 0.152
66 0.151 0.001 0.000 0.151
67 0.153 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 0.162 0.004 0.000 0.166
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.11 55.82 3.05 91.99
total amount of memory used by VASP MPI-rank0 563009. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7977. 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): 745.818
User time (sec): 672.355
System time (sec): 73.464
Elapsed time (sec): 748.995
Maximum memory used (kb): 1305452.
Average memory used (kb): N/A
Minor page faults: 388767
Major page faults: 0
Voluntary context switches: 13542