iterations/neb0_image03_iter70_OUTCAR.out output for 3: !!! 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
terminated
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 13:09:14
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 0.208 0.528 0.314- 31 1.10 32 1.10 8 1.86 7 1.88
2 0.260 0.397 0.266- 34 1.10 35 1.10 36 1.10 7 1.87
3 0.130 0.457 0.215- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.654 0.639 0.498- 52 1.10 53 1.11 13 1.86 12 1.88
5 0.558 0.580 0.504- 57 1.10 56 1.10 55 1.10 12 1.87
6 0.603 0.775 0.498- 60 1.10 58 1.10 59 1.10 13 1.88
7 0.262 0.490 0.272- 17 1.65 18 1.66 2 1.87 1 1.88
8 0.161 0.537 0.233- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.353 0.541 0.349- 43 1.49 42 1.49 18 1.65 25 1.75
10 0.442 0.475 0.346- 45 1.49 44 1.50 27 1.73 25 1.74
11 0.368 0.423 0.473- 47 1.49 46 1.49 26 1.73 25 1.76
12 0.614 0.574 0.452- 22 1.64 21 1.66 5 1.87 4 1.88
13 0.651 0.725 0.453- 24 1.67 23 1.68 4 1.86 6 1.88
14 0.644 0.422 0.448- 64 1.48 63 1.50 22 1.64 28 1.74
15 0.578 0.321 0.377- 65 1.49 66 1.49 28 1.73 30 1.74
16 0.573 0.366 0.573- 67 1.50 68 1.50 29 1.69 28 1.79
17 0.274 0.521 0.173- 33 0.98 7 1.65
18 0.302 0.512 0.342- 9 1.65 7 1.66
19 0.186 0.563 0.139- 40 0.97 8 1.68
20 0.126 0.598 0.262- 41 0.97 8 1.67
21 0.609 0.583 0.343- 54 0.98 12 1.66
22 0.634 0.500 0.475- 14 1.64 12 1.64
23 0.647 0.713 0.343- 61 0.97 13 1.68
24 0.698 0.767 0.469- 62 0.97 13 1.67
25 0.388 0.477 0.390- 10 1.74 9 1.75 11 1.76
26 0.338 0.461 0.558- 49 1.02 48 1.02 11 1.73
27 0.462 0.556 0.350- 51 1.02 50 1.02 10 1.73
28 0.598 0.369 0.464- 15 1.73 14 1.74 16 1.79
29 0.608 0.385 0.657- 69 1.01 70 1.01 16 1.69
30 0.612 0.257 0.338- 72 1.01 71 1.02 15 1.74
31 0.197 0.500 0.373- 1 1.10
32 0.216 0.579 0.337- 1 1.10
33 0.249 0.544 0.143- 17 0.98
34 0.254 0.374 0.332- 2 1.10
35 0.291 0.378 0.239- 2 1.10
36 0.233 0.381 0.221- 2 1.10
37 0.103 0.464 0.165- 3 1.10
38 0.114 0.440 0.277- 3 1.10
39 0.152 0.417 0.192- 3 1.10
40 0.167 0.586 0.096- 19 0.97
41 0.098 0.585 0.287- 20 0.97
42 0.370 0.561 0.259- 9 1.49
43 0.352 0.599 0.411- 9 1.49
44 0.466 0.424 0.400- 10 1.50
45 0.443 0.456 0.250- 10 1.49
46 0.336 0.374 0.433- 11 1.49
47 0.407 0.389 0.512- 11 1.49
48 0.307 0.477 0.547- 26 1.02
49 0.354 0.492 0.602- 26 1.02
50 0.487 0.569 0.308- 27 1.02
51 0.466 0.579 0.410- 27 1.02
52 0.649 0.640 0.571- 4 1.10
53 0.688 0.621 0.486- 4 1.11
54 0.622 0.624 0.319- 21 0.98
55 0.558 0.572 0.577- 5 1.10
56 0.537 0.541 0.474- 5 1.10
57 0.542 0.628 0.491- 5 1.10
58 0.602 0.826 0.468- 6 1.10
59 0.605 0.781 0.570- 6 1.10
60 0.571 0.751 0.483- 6 1.10
61 0.654 0.751 0.304- 23 0.97
62 0.698 0.802 0.515- 24 0.97
63 0.655 0.416 0.351- 14 1.50
64 0.683 0.401 0.502- 14 1.48
65 0.536 0.289 0.410- 15 1.49
66 0.570 0.364 0.297- 15 1.49
67 0.535 0.414 0.579- 16 1.50
68 0.556 0.295 0.584- 16 1.50
69 0.614 0.433 0.674- 29 1.01
70 0.635 0.356 0.672- 29 1.01
71 0.637 0.268 0.293- 30 1.02
72 0.622 0.219 0.378- 30 1.01
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)
0.208250160 0.528132340 0.313719510
0.259528590 0.397264870 0.266338860
0.129515850 0.457232960 0.215258160
0.653643410 0.638665070 0.498393800
0.557516310 0.579832670 0.504359710
0.602626750 0.775070770 0.497559620
0.261721700 0.490369840 0.271920460
0.161391860 0.536638520 0.233145890
0.353162070 0.540828570 0.348845470
0.441544440 0.475060680 0.346469920
0.367559800 0.422888590 0.473063350
0.613966060 0.574312940 0.452490660
0.650631410 0.725052270 0.453213790
0.643570660 0.421594800 0.448074800
0.578087750 0.320633040 0.377212920
0.573462780 0.365537470 0.573031190
0.273967830 0.521308530 0.172702220
0.301908630 0.511794620 0.342240700
0.185662410 0.562884430 0.138829730
0.126241850 0.597530020 0.261723420
0.608865590 0.583003730 0.342998570
0.634037370 0.499771810 0.475115670
0.647158490 0.713375730 0.342754540
0.697848120 0.767197970 0.469367980
0.387720230 0.477454920 0.390236450
0.338234230 0.460634970 0.558281260
0.462034560 0.555846450 0.349590700
0.597819970 0.369162830 0.464243890
0.608374250 0.384813740 0.657339610
0.612407160 0.256986770 0.338021590
0.196528430 0.499997350 0.372543390
0.216127610 0.579088640 0.337317240
0.248908500 0.543750170 0.143285210
0.254081560 0.374105070 0.331900250
0.291113230 0.377910200 0.239493750
0.232709750 0.380809220 0.221270460
0.103103100 0.463935550 0.165021260
0.113702840 0.439951310 0.277420780
0.151533810 0.416879000 0.191849530
0.166939960 0.586047950 0.096032560
0.097706980 0.584648920 0.286645810
0.369998000 0.561479850 0.259494960
0.351857740 0.599086000 0.410740840
0.466493120 0.423838020 0.399714390
0.443284590 0.455622730 0.250439550
0.336266780 0.373941040 0.432517150
0.407067220 0.388913650 0.511867440
0.306587410 0.476869920 0.546574490
0.353872260 0.491726960 0.601752510
0.487217210 0.568994670 0.307522600
0.465775350 0.578930010 0.409643960
0.649324880 0.639927670 0.571427890
0.687886360 0.620560790 0.485971300
0.622326450 0.623997440 0.319310470
0.558003530 0.571952260 0.576981240
0.536637790 0.540578700 0.474438640
0.541858030 0.628415480 0.490737850
0.601626950 0.825559730 0.468365980
0.604848100 0.780680660 0.570483140
0.570529690 0.750857500 0.482951890
0.654086090 0.750966180 0.304421980
0.697936480 0.802002100 0.514561510
0.654675750 0.416226250 0.350644660
0.682568610 0.400867820 0.502368070
0.536344280 0.288931410 0.410345070
0.569915180 0.363612430 0.297405450
0.535203090 0.413676750 0.579188250
0.556405510 0.295334030 0.583698300
0.614294180 0.432944200 0.673506790
0.635195860 0.355964600 0.671886000
0.636992150 0.268272640 0.293451890
0.621683280 0.218565940 0.378069160
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)
0.20825016 0.52813234 0.31371951
0.25952859 0.39726487 0.26633886
0.12951585 0.45723296 0.21525816
0.65364341 0.63866507 0.49839380
0.55751631 0.57983267 0.50435971
0.60262675 0.77507077 0.49755962
0.26172170 0.49036984 0.27192046
0.16139186 0.53663852 0.23314589
0.35316207 0.54082857 0.34884547
0.44154444 0.47506068 0.34646992
0.36755980 0.42288859 0.47306335
0.61396606 0.57431294 0.45249066
0.65063141 0.72505227 0.45321379
0.64357066 0.42159480 0.44807480
0.57808775 0.32063304 0.37721292
0.57346278 0.36553747 0.57303119
0.27396783 0.52130853 0.17270222
0.30190863 0.51179462 0.34224070
0.18566241 0.56288443 0.13882973
0.12624185 0.59753002 0.26172342
0.60886559 0.58300373 0.34299857
0.63403737 0.49977181 0.47511567
0.64715849 0.71337573 0.34275454
0.69784812 0.76719797 0.46936798
0.38772023 0.47745492 0.39023645
0.33823423 0.46063497 0.55828126
0.46203456 0.55584645 0.34959070
0.59781997 0.36916283 0.46424389
0.60837425 0.38481374 0.65733961
0.61240716 0.25698677 0.33802159
0.19652843 0.49999735 0.37254339
0.21612761 0.57908864 0.33731724
0.24890850 0.54375017 0.14328521
0.25408156 0.37410507 0.33190025
0.29111323 0.37791020 0.23949375
0.23270975 0.38080922 0.22127046
0.10310310 0.46393555 0.16502126
0.11370284 0.43995131 0.27742078
0.15153381 0.41687900 0.19184953
0.16693996 0.58604795 0.09603256
0.09770698 0.58464892 0.28664581
0.36999800 0.56147985 0.25949496
0.35185774 0.59908600 0.41074084
0.46649312 0.42383802 0.39971439
0.44328459 0.45562273 0.25043955
0.33626678 0.37394104 0.43251715
0.40706722 0.38891365 0.51186744
0.30658741 0.47686992 0.54657449
0.35387226 0.49172696 0.60175251
0.48721721 0.56899467 0.30752260
0.46577535 0.57893001 0.40964396
0.64932488 0.63992767 0.57142789
0.68788636 0.62056079 0.48597130
0.62232645 0.62399744 0.31931047
0.55800353 0.57195226 0.57698124
0.53663779 0.54057870 0.47443864
0.54185803 0.62841548 0.49073785
0.60162695 0.82555973 0.46836598
0.60484810 0.78068066 0.57048314
0.57052969 0.75085750 0.48295189
0.65408609 0.75096618 0.30442198
0.69793648 0.80200210 0.51456151
0.65467575 0.41622625 0.35064466
0.68256861 0.40086782 0.50236807
0.53634428 0.28893141 0.41034507
0.56991518 0.36361243 0.29740545
0.53520309 0.41367675 0.57918825
0.55640551 0.29533403 0.58369830
0.61429418 0.43294420 0.67350679
0.63519586 0.35596460 0.67188600
0.63699215 0.26827264 0.29345189
0.62168328 0.21856594 0.37806916
position of ions in cartesian coordinates (Angst):
6.24750480 10.56264680 4.70579265
7.78585770 7.94529740 3.99508290
3.88547550 9.14465920 3.22887240
19.60930230 12.77330140 7.47590700
16.72548930 11.59665340 7.56539565
18.07880250 15.50141540 7.46339430
7.85165100 9.80739680 4.07880690
4.84175580 10.73277040 3.49718835
10.59486210 10.81657140 5.23268205
13.24633320 9.50121360 5.19704880
11.02679400 8.45777180 7.09595025
18.41898180 11.48625880 6.78735990
19.51894230 14.50104540 6.79820685
19.30711980 8.43189600 6.72112200
17.34263250 6.41266080 5.65819380
17.20388340 7.31074940 8.59546785
8.21903490 10.42617060 2.59053330
9.05725890 10.23589240 5.13361050
5.56987230 11.25768860 2.08244595
3.78725550 11.95060040 3.92585130
18.26596770 11.66007460 5.14497855
19.02112110 9.99543620 7.12673505
19.41475470 14.26751460 5.14131810
20.93544360 15.34395940 7.04051970
11.63160690 9.54909840 5.85354675
10.14702690 9.21269940 8.37421890
13.86103680 11.11692900 5.24386050
17.93459910 7.38325660 6.96365835
18.25122750 7.69627480 9.86009415
18.37221480 5.13973540 5.07032385
5.89585290 9.99994700 5.58815085
6.48382830 11.58177280 5.05975860
7.46725500 10.87500340 2.14927815
7.62244680 7.48210140 4.97850375
8.73339690 7.55820400 3.59240625
6.98129250 7.61618440 3.31905690
3.09309300 9.27871100 2.47531890
3.41108520 8.79902620 4.16131170
4.54601430 8.33758000 2.87774295
5.00819880 11.72095900 1.44048840
2.93120940 11.69297840 4.29968715
11.09994000 11.22959700 3.89242440
10.55573220 11.98172000 6.16111260
13.99479360 8.47676040 5.99571585
13.29853770 9.11245460 3.75659325
10.08800340 7.47882080 6.48775725
12.21201660 7.77827300 7.67801160
9.19762230 9.53739840 8.19861735
10.61616780 9.83453920 9.02628765
14.61651630 11.37989340 4.61283900
13.97326050 11.57860020 6.14465940
19.47974640 12.79855340 8.57141835
20.63659080 12.41121580 7.28956950
18.66979350 12.47994880 4.78965705
16.74010590 11.43904520 8.65471860
16.09913370 10.81157400 7.11657960
16.25574090 12.56830960 7.36106775
18.04880850 16.51119460 7.02548970
18.14544300 15.61361320 8.55724710
17.11589070 15.01715000 7.24427835
19.62258270 15.01932360 4.56632970
20.93809440 16.04004200 7.71842265
19.64027250 8.32452500 5.25966990
20.47705830 8.01735640 7.53552105
16.09032840 5.77862820 6.15517605
17.09745540 7.27224860 4.46108175
16.05609270 8.27353500 8.68782375
16.69216530 5.90668060 8.75547450
18.42882540 8.65888400 10.10260185
19.05587580 7.11929200 10.07829000
19.10976450 5.36545280 4.40177835
18.65049840 4.37131880 5.67103740
--------------------------------------------------------------------------------------------------------
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 563012. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7980. 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 2388
Maximum index for augmentation-charges 1422 (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) : 0.1448878E+04 (-0.4419900E+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 = 14167.22957570
-Hartree energ DENC = -19684.70276908
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.83039699
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.00525592
eigenvalues EBANDS = -1103.32408241
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1448.87781747 eV
energy without entropy = 1448.88307338 energy(sigma->0) = 1448.87956944
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 435
total energy-change (2. order) :-0.1224447E+04 (-0.1148571E+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 = 14167.22957570
-Hartree energ DENC = -19684.70276908
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.83039699
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03947001
eigenvalues EBANDS = -2327.81628820
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 224.43033761 eV
energy without entropy = 224.39086760 energy(sigma->0) = 224.41718094
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5870404E+03 (-0.5835730E+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 = 14167.22957570
-Hartree energ DENC = -19684.70276908
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.83039699
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02636612
eigenvalues EBANDS = -2914.84359051
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -362.61006859 eV
energy without entropy = -362.63643472 energy(sigma->0) = -362.61885730
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7085490E+02 (-0.7061097E+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 = 14167.22957570
-Hartree energ DENC = -19684.70276908
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.83039699
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03801300
eigenvalues EBANDS = -2985.71013993
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.46497114 eV
energy without entropy = -433.50298414 energy(sigma->0) = -433.47764214
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1588354E+01 (-0.1585966E+01)
number of electron 183.9999917 magnetization
augmentation part 8.2884733 magnetization
Broyden mixing:
rms(total) = 0.42648E+01 rms(broyden)= 0.42623E+01
rms(prec ) = 0.44249E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14167.22957570
-Hartree energ DENC = -19684.70276908
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.83039699
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03836124
eigenvalues EBANDS = -2987.29884225
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.05332522 eV
energy without entropy = -435.09168646 energy(sigma->0) = -435.06611230
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4600385E+02 (-0.1482978E+02)
number of electron 183.9999936 magnetization
augmentation part 6.3933365 magnetization
Broyden mixing:
rms(total) = 0.20810E+01 rms(broyden)= 0.20802E+01
rms(prec ) = 0.21194E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1513
1.1513
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14167.22957570
-Hartree energ DENC = -20113.72613428
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.15079835
PAW double counting = 10129.99541400 -9984.50959098
entropy T*S EENTRO = 0.03776867
eigenvalues EBANDS = -2532.46901622
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.04947917 eV
energy without entropy = -389.08724784 energy(sigma->0) = -389.06206872
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3481201E+01 (-0.1332822E+01)
number of electron 183.9999938 magnetization
augmentation part 6.1012988 magnetization
Broyden mixing:
rms(total) = 0.10413E+01 rms(broyden)= 0.10410E+01
rms(prec ) = 0.10665E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2886
1.2886 1.2886
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14167.22957570
-Hartree energ DENC = -20256.73029774
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.37144832
PAW double counting = 15033.84826777 -14889.08661472
entropy T*S EENTRO = 0.02535087
eigenvalues EBANDS = -2393.46771439
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.56827860 eV
energy without entropy = -385.59362947 energy(sigma->0) = -385.57672889
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1477827E+01 (-0.2109699E+00)
number of electron 183.9999938 magnetization
augmentation part 6.1963644 magnetization
Broyden mixing:
rms(total) = 0.42764E+00 rms(broyden)= 0.42759E+00
rms(prec ) = 0.44654E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4759
2.2775 1.0751 1.0751
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14167.22957570
-Hartree energ DENC = -20330.10048918
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.35773501
PAW double counting = 17256.39331555 -17111.84259101
entropy T*S EENTRO = 0.03253271
eigenvalues EBANDS = -2322.40223628
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.09045191 eV
energy without entropy = -384.12298462 energy(sigma->0) = -384.10129614
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5714576E+00 (-0.7443037E-01)
number of electron 183.9999937 magnetization
augmentation part 6.1685940 magnetization
Broyden mixing:
rms(total) = 0.10302E+00 rms(broyden)= 0.10293E+00
rms(prec ) = 0.12322E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3577
2.2941 1.1584 0.9892 0.9892
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14167.22957570
-Hartree energ DENC = -20413.65207586
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.55955187
PAW double counting = 18943.63681270 -18799.39270735
entropy T*S EENTRO = 0.03298184
eigenvalues EBANDS = -2242.17483884
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51899433 eV
energy without entropy = -383.55197618 energy(sigma->0) = -383.52998828
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.5162778E-01 (-0.1920110E-01)
number of electron 183.9999936 magnetization
augmentation part 6.1597248 magnetization
Broyden mixing:
rms(total) = 0.91314E-01 rms(broyden)= 0.91176E-01
rms(prec ) = 0.10815E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2093
2.3053 1.1763 0.8824 0.8412 0.8412
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14167.22957570
-Hartree energ DENC = -20433.67564488
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.07093675
PAW double counting = 19006.06725542 -18861.78594073
entropy T*S EENTRO = 0.04101928
eigenvalues EBANDS = -2222.65627369
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46736655 eV
energy without entropy = -383.50838584 energy(sigma->0) = -383.48103965
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.1992668E-01 (-0.1012648E-01)
number of electron 183.9999938 magnetization
augmentation part 6.1561826 magnetization
Broyden mixing:
rms(total) = 0.72918E-01 rms(broyden)= 0.72733E-01
rms(prec ) = 0.89550E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2234
2.1536 1.7697 1.0999 1.0999 0.7517 0.4658
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14167.22957570
-Hartree energ DENC = -20441.53094302
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.23327734
PAW double counting = 19023.12715219 -18878.82132510
entropy T*S EENTRO = 0.03760861
eigenvalues EBANDS = -2214.96449118
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44743987 eV
energy without entropy = -383.48504848 energy(sigma->0) = -383.45997607
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.2457328E-01 (-0.9550123E-02)
number of electron 183.9999937 magnetization
augmentation part 6.1583066 magnetization
Broyden mixing:
rms(total) = 0.68377E-01 rms(broyden)= 0.68234E-01
rms(prec ) = 0.81376E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1480
2.0534 2.0534 1.0775 1.0775 0.7227 0.7227 0.3289
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14167.22957570
-Hartree energ DENC = -20460.06460320
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.52588205
PAW double counting = 19010.28359353 -18865.90859355
entropy T*S EENTRO = 0.04030333
eigenvalues EBANDS = -2196.77073004
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42286658 eV
energy without entropy = -383.46316991 energy(sigma->0) = -383.43630103
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) : 0.7486666E-02 (-0.1029791E-01)
number of electron 183.9999936 magnetization
augmentation part 6.1545059 magnetization
Broyden mixing:
rms(total) = 0.57725E-01 rms(broyden)= 0.57525E-01
rms(prec ) = 0.70040E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1901
2.4267 2.4267 1.1176 1.1176 0.8753 0.7270 0.4147 0.4147
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14167.22957570
-Hartree energ DENC = -20466.55761255
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.63934522
PAW double counting = 19003.80503303 -18859.41898623
entropy T*S EENTRO = 0.03991653
eigenvalues EBANDS = -2190.39435722
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41537992 eV
energy without entropy = -383.45529645 energy(sigma->0) = -383.42868543
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.1175512E-01 (-0.5492302E-02)
number of electron 183.9999937 magnetization
augmentation part 6.1528426 magnetization
Broyden mixing:
rms(total) = 0.30097E-01 rms(broyden)= 0.29874E-01
rms(prec ) = 0.39764E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2225
2.7557 2.7173 1.0623 1.0623 0.9097 0.8545 0.8545 0.3930 0.3930
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14167.22957570
-Hartree energ DENC = -20483.92994282
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.91677162
PAW double counting = 18996.10682870 -18851.68132455
entropy T*S EENTRO = 0.03729827
eigenvalues EBANDS = -2173.32453731
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40362480 eV
energy without entropy = -383.44092307 energy(sigma->0) = -383.41605756
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1105916E-02 (-0.1683105E-02)
number of electron 183.9999937 magnetization
augmentation part 6.1511190 magnetization
Broyden mixing:
rms(total) = 0.19026E-01 rms(broyden)= 0.18959E-01
rms(prec ) = 0.26010E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2598
3.3835 2.4982 1.1955 1.1955 0.8813 0.8813 0.9794 0.8018 0.3909 0.3909
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14167.22957570
-Hartree energ DENC = -20496.98105911
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09229087
PAW double counting = 18975.63597585 -18831.19148005
entropy T*S EENTRO = 0.03797453
eigenvalues EBANDS = -2160.46971411
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40473072 eV
energy without entropy = -383.44270525 energy(sigma->0) = -383.41738889
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.8969010E-02 (-0.6480296E-03)
number of electron 183.9999937 magnetization
augmentation part 6.1494892 magnetization
Broyden mixing:
rms(total) = 0.16452E-01 rms(broyden)= 0.16415E-01
rms(prec ) = 0.21123E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3238
3.8381 2.4650 1.6331 1.1881 1.1881 0.9546 0.9546 0.7824 0.7824 0.3880
0.3880
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14167.22957570
-Hartree energ DENC = -20506.68182704
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18327393
PAW double counting = 18957.91675245 -18813.46570329
entropy T*S EENTRO = 0.03715557
eigenvalues EBANDS = -2150.87463265
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41369973 eV
energy without entropy = -383.45085530 energy(sigma->0) = -383.42608492
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1268177E-01 (-0.4985565E-03)
number of electron 183.9999937 magnetization
augmentation part 6.1492259 magnetization
Broyden mixing:
rms(total) = 0.13636E-01 rms(broyden)= 0.13567E-01
rms(prec ) = 0.16404E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4586
5.0080 2.5068 2.5068 1.0380 1.0380 1.1040 1.1040 1.0107 0.7062 0.7062
0.3875 0.3875
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14167.22957570
-Hartree energ DENC = -20515.19902908
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.23460739
PAW double counting = 18942.98791355 -18798.53487376
entropy T*S EENTRO = 0.03804581
eigenvalues EBANDS = -2142.42432671
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42638150 eV
energy without entropy = -383.46442731 energy(sigma->0) = -383.43906344
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1014169E-01 (-0.2346847E-03)
number of electron 183.9999937 magnetization
augmentation part 6.1493195 magnetization
Broyden mixing:
rms(total) = 0.66620E-02 rms(broyden)= 0.66481E-02
rms(prec ) = 0.78842E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4582
5.3695 2.6014 2.4772 1.1557 1.1098 1.1098 1.0423 1.0423 0.7526 0.7526
0.7680 0.3873 0.3873
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14167.22957570
-Hartree energ DENC = -20521.18195208
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25700695
PAW double counting = 18936.11685369 -18791.66163893
entropy T*S EENTRO = 0.03756221
eigenvalues EBANDS = -2136.47563633
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43652319 eV
energy without entropy = -383.47408540 energy(sigma->0) = -383.44904393
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.6306699E-02 (-0.6739193E-04)
number of electron 183.9999937 magnetization
augmentation part 6.1498025 magnetization
Broyden mixing:
rms(total) = 0.53808E-02 rms(broyden)= 0.53760E-02
rms(prec ) = 0.62751E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4580
5.5405 2.5484 2.5484 1.3958 1.3958 1.1518 0.9910 0.9910 0.8218 0.8218
0.7151 0.7151 0.3874 0.3874
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14167.22957570
-Hartree energ DENC = -20522.44557108
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25292433
PAW double counting = 18940.38981732 -18795.93389753
entropy T*S EENTRO = 0.03746658
eigenvalues EBANDS = -2135.21485081
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44282989 eV
energy without entropy = -383.48029647 energy(sigma->0) = -383.45531875
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.6481354E-02 (-0.3613701E-04)
number of electron 183.9999937 magnetization
augmentation part 6.1493612 magnetization
Broyden mixing:
rms(total) = 0.32397E-02 rms(broyden)= 0.32325E-02
rms(prec ) = 0.40139E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5792
6.7447 3.2340 2.2541 2.2541 1.2114 1.2114 0.9433 0.9433 0.9509 0.9509
0.7279 0.7279 0.7590 0.3874 0.3874
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14167.22957570
-Hartree energ DENC = -20523.36411868
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.24793846
PAW double counting = 18950.14769734 -18805.69190484
entropy T*S EENTRO = 0.03759186
eigenvalues EBANDS = -2134.29779667
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44931124 eV
energy without entropy = -383.48690310 energy(sigma->0) = -383.46184186
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.4425229E-02 (-0.2114594E-04)
number of electron 183.9999937 magnetization
augmentation part 6.1492911 magnetization
Broyden mixing:
rms(total) = 0.17228E-02 rms(broyden)= 0.17153E-02
rms(prec ) = 0.21531E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6210
7.1940 3.4565 2.3503 2.3503 1.2467 1.2467 1.0885 1.0885 0.9552 0.9552
0.9851 0.7909 0.7263 0.7263 0.3874 0.3874
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14167.22957570
-Hartree energ DENC = -20524.34007234
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.24090355
PAW double counting = 18953.10006444 -18808.64342600
entropy T*S EENTRO = 0.03753809
eigenvalues EBANDS = -2133.32002550
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45373647 eV
energy without entropy = -383.49127456 energy(sigma->0) = -383.46624917
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.2589752E-02 (-0.1383454E-04)
number of electron 183.9999937 magnetization
augmentation part 6.1493673 magnetization
Broyden mixing:
rms(total) = 0.20594E-02 rms(broyden)= 0.20577E-02
rms(prec ) = 0.23631E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6269
7.4946 3.6988 2.4070 2.4070 1.1978 1.1978 0.9860 0.9860 1.1407 1.1407
1.0434 0.8603 0.8603 0.7311 0.7311 0.3874 0.3874
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14167.22957570
-Hartree energ DENC = -20524.58376052
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.23731339
PAW double counting = 18953.43210230 -18808.97507334
entropy T*S EENTRO = 0.03758752
eigenvalues EBANDS = -2133.07577686
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45632622 eV
energy without entropy = -383.49391374 energy(sigma->0) = -383.46885539
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1271450E-02 (-0.4246262E-05)
number of electron 183.9999937 magnetization
augmentation part 6.1492748 magnetization
Broyden mixing:
rms(total) = 0.10940E-02 rms(broyden)= 0.10917E-02
rms(prec ) = 0.12780E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7056
7.8730 4.3353 2.5608 2.5608 1.4868 1.4868 1.2293 1.2293 0.3874 0.3874
0.9801 0.9801 1.0888 0.9440 0.9440 0.7232 0.7232 0.7804
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14167.22957570
-Hartree energ DENC = -20524.70560222
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.23566316
PAW double counting = 18953.50195462 -18809.04523486
entropy T*S EENTRO = 0.03753731
eigenvalues EBANDS = -2132.95319698
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45759767 eV
energy without entropy = -383.49513499 energy(sigma->0) = -383.47011011
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.1058588E-02 (-0.5525060E-05)
number of electron 183.9999937 magnetization
augmentation part 6.1492197 magnetization
Broyden mixing:
rms(total) = 0.53949E-03 rms(broyden)= 0.53821E-03
rms(prec ) = 0.64593E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7156
8.0835 4.7997 2.6148 2.6148 1.8747 1.2902 1.2902 1.1062 1.1062 1.0417
1.0417 0.9581 0.9581 0.3874 0.3874 0.7247 0.7247 0.7965 0.7965
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14167.22957570
-Hartree energ DENC = -20524.77979694
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.23377796
PAW double counting = 18953.09273175 -18808.63626155
entropy T*S EENTRO = 0.03754493
eigenvalues EBANDS = -2132.87793371
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45865626 eV
energy without entropy = -383.49620119 energy(sigma->0) = -383.47117124
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.2602346E-03 (-0.6356346E-06)
number of electron 183.9999937 magnetization
augmentation part 6.1492051 magnetization
Broyden mixing:
rms(total) = 0.42011E-03 rms(broyden)= 0.41894E-03
rms(prec ) = 0.49921E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7283
8.2793 5.0237 2.6851 2.6851 1.8420 1.3029 1.3029 1.2918 1.1390 1.1390
0.9675 0.9675 0.3874 0.3874 1.0889 0.9123 0.9123 0.7254 0.7254 0.8006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14167.22957570
-Hartree energ DENC = -20524.80807518
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.23352561
PAW double counting = 18952.61679577 -18808.16029405
entropy T*S EENTRO = 0.03753025
eigenvalues EBANDS = -2132.84968019
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45891650 eV
energy without entropy = -383.49644675 energy(sigma->0) = -383.47142658
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1670554E-03 (-0.7190839E-06)
number of electron 183.9999937 magnetization
augmentation part 6.1492673 magnetization
Broyden mixing:
rms(total) = 0.43920E-03 rms(broyden)= 0.43878E-03
rms(prec ) = 0.49604E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7516
8.3623 5.3740 2.7062 2.7062 2.0759 2.0759 1.0847 1.0847 1.2313 1.2313
0.3874 0.3874 0.9493 0.9493 1.0883 0.9345 0.9345 0.7239 0.7239 0.9408
0.8318
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14167.22957570
-Hartree energ DENC = -20524.81948398
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.23295296
PAW double counting = 18952.11347095 -18807.65687399
entropy T*S EENTRO = 0.03752821
eigenvalues EBANDS = -2132.83795900
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45908355 eV
energy without entropy = -383.49661176 energy(sigma->0) = -383.47159295
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1374518E-03 (-0.3609820E-06)
number of electron 183.9999937 magnetization
augmentation part 6.1492524 magnetization
Broyden mixing:
rms(total) = 0.22082E-03 rms(broyden)= 0.22037E-03
rms(prec ) = 0.25219E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7944
8.5729 5.8057 3.3105 2.5177 2.5177 1.6914 1.6914 1.1751 1.1751 0.3874
0.3874 0.9672 0.9672 1.1456 1.1111 1.1111 0.9469 0.9469 0.7242 0.7242
0.8003 0.8003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14167.22957570
-Hartree energ DENC = -20524.84825207
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.23348337
PAW double counting = 18952.19856088 -18807.74214741
entropy T*S EENTRO = 0.03753256
eigenvalues EBANDS = -2132.80967963
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45922100 eV
energy without entropy = -383.49675356 energy(sigma->0) = -383.47173186
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.6602970E-04 (-0.3662436E-06)
number of electron 183.9999937 magnetization
augmentation part 6.1492085 magnetization
Broyden mixing:
rms(total) = 0.19097E-03 rms(broyden)= 0.19078E-03
rms(prec ) = 0.21008E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7855
8.5936 6.0087 3.4479 2.4981 2.4981 1.8461 1.8461 1.1282 1.1282 0.3874
0.3874 0.9642 0.9642 1.1480 1.0605 1.0605 1.0318 1.0318 0.7245 0.7245
0.8118 0.8873 0.8873
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14167.22957570
-Hartree energ DENC = -20524.86455651
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.23372895
PAW double counting = 18952.21672161 -18807.76040823
entropy T*S EENTRO = 0.03753329
eigenvalues EBANDS = -2132.79358744
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45928703 eV
energy without entropy = -383.49682032 energy(sigma->0) = -383.47179813
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2285191E-04 (-0.1202411E-06)
number of electron 183.9999937 magnetization
augmentation part 6.1492177 magnetization
Broyden mixing:
rms(total) = 0.16399E-03 rms(broyden)= 0.16389E-03
rms(prec ) = 0.17943E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8162
8.6765 6.3444 3.7228 2.5204 2.5204 1.9492 1.9492 1.1373 1.1373 1.4517
1.4517 0.3874 0.3874 0.9672 0.9672 1.0751 1.0751 0.9337 0.9337 0.7242
0.7242 0.9275 0.8123 0.8123
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14167.22957570
-Hartree energ DENC = -20524.86434515
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.23351661
PAW double counting = 18952.20622118 -18807.74981152
entropy T*S EENTRO = 0.03753680
eigenvalues EBANDS = -2132.79370909
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45930988 eV
energy without entropy = -383.49684668 energy(sigma->0) = -383.47182215
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.2220837E-04 (-0.9404915E-07)
number of electron 183.9999937 magnetization
augmentation part 6.1492296 magnetization
Broyden mixing:
rms(total) = 0.61089E-04 rms(broyden)= 0.60874E-04
rms(prec ) = 0.69235E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8244
8.7483 6.5466 4.1048 2.6901 2.2665 2.2665 1.8107 1.8107 1.1507 1.1507
0.3874 0.3874 1.2605 1.0757 1.0757 0.9727 0.9727 0.7242 0.7242 0.9307
0.9307 0.9750 0.9750 0.8362 0.8362
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14167.22957570
-Hartree energ DENC = -20524.86827351
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.23339193
PAW double counting = 18952.22911072 -18807.77262533
entropy T*S EENTRO = 0.03753543
eigenvalues EBANDS = -2132.78975263
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45933209 eV
energy without entropy = -383.49686752 energy(sigma->0) = -383.47184390
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.7450029E-05 (-0.4858538E-07)
number of electron 183.9999937 magnetization
augmentation part 6.1492296 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14167.22957570
-Hartree energ DENC = -20524.87085622
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.23336853
PAW double counting = 18952.16169162 -18807.70517879
entropy T*S EENTRO = 0.03753656
eigenvalues EBANDS = -2132.78718254
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45933954 eV
energy without entropy = -383.49687610 energy(sigma->0) = -383.47185173
--------------------------------------------------------------------------------------------------------
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 -57.5557 2 -57.3887 3 -57.9603 4 -57.6811 5 -57.5647
6 -58.0399 7 -93.0286 8 -93.4991 9 -92.9682 10 -92.7029
11 -92.7010 12 -93.2067 13 -93.5923 14 -93.1872 15 -92.7386
16 -92.9620 17 -79.3377 18 -79.6418 19 -80.4128 20 -80.2287
21 -79.5312 22 -79.9077 23 -80.4986 24 -80.3059 25 -71.8737
26 -72.1397 27 -72.1485 28 -71.9584 29 -72.6116 30 -72.1838
31 -41.6798 32 -41.5876 33 -43.3863 34 -41.1937 35 -41.1491
36 -41.2475 37 -41.7537 38 -41.7906 39 -41.7211 40 -44.7331
41 -44.6754 42 -39.6581 43 -39.6910 44 -39.6000 45 -39.6961
46 -39.6825 47 -39.7722 48 -42.8351 49 -42.8820 50 -42.8069
51 -42.8673 52 -41.8098 53 -41.7077 54 -43.5701 55 -41.3949
56 -41.3211 57 -41.4746 58 -41.8267 59 -41.8629 60 -41.8044
61 -44.8369 62 -44.7178 63 -39.8569 64 -39.9678 65 -39.7856
66 -39.7222 67 -39.8132 68 -39.8574 69 -43.4017 70 -43.3482
71 -42.8751 72 -42.9625
E-fermi : -5.1006 XC(G=0): -1.0351 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0621 2.00000
2 -24.9892 2.00000
3 -24.5138 2.00000
4 -24.4385 2.00000
5 -24.2174 2.00000
6 -24.0048 2.00000
7 -23.7083 2.00000
8 -23.4824 2.00000
9 -20.8677 2.00000
10 -20.4332 2.00000
11 -20.3227 2.00000
12 -20.2441 2.00000
13 -19.5654 2.00000
14 -19.4233 2.00000
15 -17.3141 2.00000
16 -17.2118 2.00000
17 -16.8252 2.00000
18 -16.6864 2.00000
19 -16.4192 2.00000
20 -16.2552 2.00000
21 -13.7574 2.00000
22 -13.5613 2.00000
23 -13.4149 2.00000
24 -13.1765 2.00000
25 -12.8651 2.00000
26 -12.7290 2.00000
27 -12.5507 2.00000
28 -12.4842 2.00000
29 -12.2743 2.00000
30 -12.0706 2.00000
31 -11.7877 2.00000
32 -11.7637 2.00000
33 -11.5557 2.00000
34 -11.3250 2.00000
35 -11.2600 2.00000
36 -11.2138 2.00000
37 -10.6350 2.00000
38 -10.4653 2.00000
39 -10.2819 2.00000
40 -10.1526 2.00000
41 -10.0209 2.00000
42 -9.9133 2.00000
43 -9.8619 2.00000
44 -9.7712 2.00000
45 -9.6821 2.00000
46 -9.6431 2.00000
47 -9.5330 2.00000
48 -9.4873 2.00000
49 -9.4005 2.00000
50 -9.3402 2.00000
51 -9.3089 2.00000
52 -9.2499 2.00000
53 -9.1356 2.00000
54 -9.0937 2.00000
55 -9.0335 2.00000
56 -8.8920 2.00000
57 -8.8441 2.00000
58 -8.7059 2.00000
59 -8.6780 2.00000
60 -8.5795 2.00000
61 -8.4594 2.00000
62 -8.4117 2.00000
63 -8.2622 2.00000
64 -8.1448 2.00000
65 -8.1259 2.00000
66 -8.0308 2.00000
67 -7.9601 2.00000
68 -7.8735 2.00000
69 -7.8599 2.00000
70 -7.7814 2.00000
71 -7.5457 2.00000
72 -7.4559 2.00000
73 -7.4257 2.00000
74 -7.3272 2.00000
75 -7.2303 2.00000
76 -7.0659 2.00000
77 -7.0372 2.00000
78 -6.9954 2.00000
79 -6.9037 2.00000
80 -6.7910 2.00000
81 -6.7781 2.00000
82 -6.7184 2.00000
83 -6.6904 2.00000
84 -6.5220 2.00000
85 -6.1753 2.00000
86 -6.0926 2.00000
87 -5.9106 2.00000
88 -5.8120 2.00001
89 -5.6792 2.00034
90 -5.3250 2.06721
91 -5.2739 2.01043
92 -5.2412 1.92202
93 -0.8503 -0.00000
94 -0.7510 -0.00000
95 -0.4330 -0.00000
96 -0.3068 -0.00000
97 -0.1927 -0.00000
98 -0.1222 -0.00000
99 -0.0431 -0.00000
100 -0.0181 -0.00000
101 0.1649 -0.00000
102 0.2241 0.00000
103 0.2788 0.00000
104 0.3598 0.00000
105 0.3871 0.00000
106 0.3948 0.00000
107 0.5039 0.00000
108 0.5123 0.00000
109 0.5549 0.00000
110 0.6193 0.00000
111 0.6357 0.00000
112 0.6545 0.00000
113 0.6837 0.00000
114 0.7092 0.00000
115 0.7588 0.00000
116 0.7718 0.00000
117 0.8059 0.00000
118 0.8221 0.00000
119 0.8372 0.00000
120 0.8610 0.00000
121 0.9047 0.00000
122 0.9189 0.00000
123 0.9386 0.00000
124 1.0552 0.00000
125 1.0640 0.00000
126 1.0792 0.00000
127 1.0931 0.00000
128 1.1162 0.00000
129 1.1684 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
10.178 13.534 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.534 17.996 0.002 0.004 -0.002 -0.006 -0.013 0.005
0.001 0.002 -4.315 0.001 -0.003 8.443 -0.003 0.005
0.003 0.004 0.001 -4.312 0.001 -0.003 8.438 -0.002
-0.001 -0.002 -0.003 0.001 -4.308 0.005 -0.002 8.431
-0.004 -0.006 8.443 -0.003 0.005 -18.656 0.005 -0.009
-0.010 -0.013 -0.003 8.438 -0.002 0.005 -18.647 0.003
0.004 0.005 0.005 -0.002 8.431 -0.009 0.003 -18.634
total augmentation occupancy for first ion, spin component: 1
7.264 -3.080 0.103 0.200 -0.037 0.015 0.031 -0.006
-3.080 1.333 -0.078 -0.158 0.037 -0.008 -0.017 0.004
0.103 -0.078 1.592 0.001 -0.007 0.137 -0.003 0.005
0.200 -0.158 0.001 1.587 0.000 -0.003 0.131 -0.002
-0.037 0.037 -0.007 0.000 1.603 0.005 -0.002 0.124
0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001
0.031 -0.017 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.006 0.004 0.005 -0.002 0.124 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 4985.39594 3845.06354 5336.75731 625.50305 -442.25173 1348.82714
Hartree 6979.33281 5969.09292 7576.44812 530.43309 -377.29312 1301.05685
E(xc) -723.89385 -724.11200 -723.97073 0.23405 -0.30425 -0.15768
Local -13956.05641-11801.82667-14881.85809 -1149.56706 799.23859 -2652.37805
n-local -65.44395 -62.91670 -64.58091 0.15853 0.50000 -0.66649
augment 10.96998 10.16229 10.10098 -0.31468 1.41244 -0.05778
Kinetic 2746.72588 2741.16586 2723.03879 -5.99561 19.08825 5.08350
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.2068593 -10.6080156 -11.3017823 0.4513753 0.3901837 1.7074778
in kB -1.8170221 -1.8884358 -2.0119399 0.0803537 0.0694604 0.3039647
external PRESSURE = -1.9057993 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 9000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.556E+02 0.183E+03 0.246E+02 -.553E+02 -.180E+03 -.243E+02 -.391E+00 -.301E+01 -.372E+00 0.139E-03 0.373E-04 0.763E-04
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-.327E+02 -.890E+02 0.874E+02 0.345E+02 0.954E+02 -.925E+02 -.179E+01 -.634E+01 0.512E+01 -.128E-04 -.554E-04 -.227E-04
-.361E+02 -.896E+02 -.715E+02 0.364E+02 0.955E+02 0.771E+02 -.271E+00 -.594E+01 -.569E+01 -.195E-04 0.504E-04 0.100E-03
-.460E+02 0.151E+02 0.512E+02 0.467E+02 -.152E+02 -.541E+02 -.670E+00 0.174E+00 0.295E+01 0.460E-04 0.669E-04 -.296E-04
-.710E+02 0.260E+02 -.191E+02 0.736E+02 -.269E+02 0.209E+02 -.247E+01 0.868E+00 -.170E+01 0.476E-04 0.215E-04 0.138E-04
0.375E+02 0.435E+02 -.516E+00 -.401E+02 -.448E+02 0.152E+01 0.263E+01 0.133E+01 -.987E+00 -.136E-03 0.941E-05 0.281E-04
0.692E+01 0.102E+01 0.520E+02 -.745E+01 0.716E+00 -.545E+02 0.532E+00 -.177E+01 0.247E+01 -.741E-04 0.946E-04 -.576E-04
0.378E+02 -.216E+01 -.273E+02 -.400E+02 0.402E+01 0.275E+02 0.236E+01 -.192E+01 -.175E+00 -.635E-04 0.307E-04 0.191E-04
0.181E+02 0.569E+02 -.246E+02 -.191E+02 -.596E+02 0.249E+02 0.108E+01 0.282E+01 -.324E+00 -.409E-04 -.126E-04 0.264E-04
-.269E+02 -.585E+02 -.565E+02 0.282E+02 0.659E+02 0.584E+02 -.125E+01 -.707E+01 -.185E+01 0.357E-05 0.450E-04 0.237E-04
-.757E+02 0.571E+02 -.462E+02 0.816E+02 -.614E+02 0.479E+02 -.574E+01 0.418E+01 -.164E+01 0.304E-04 -.349E-05 0.160E-04
-.695E+02 0.113E+02 0.648E+02 0.744E+02 -.977E+01 -.695E+02 -.506E+01 -.155E+01 0.474E+01 0.164E-03 0.691E-04 -.138E-03
-.341E+02 0.841E+02 -.319E+02 0.361E+02 -.897E+02 0.362E+02 -.191E+01 0.555E+01 -.424E+01 0.572E-04 -.142E-03 0.135E-03
-----------------------------------------------------------------------------------------------
0.385E+02 -.573E+02 -.319E+02 0.391E-12 0.284E-13 0.114E-12 -.385E+02 0.572E+02 0.319E+02 -.239E-03 0.524E-03 0.164E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.24750 10.56265 4.70579 -0.090718 0.004485 -0.002430
7.78586 7.94530 3.99508 -0.033463 -0.016290 -0.024877
3.88548 9.14466 3.22887 -0.025659 0.005570 -0.014142
19.60930 12.77330 7.47591 0.003604 -0.093964 0.011391
16.72549 11.59665 7.56540 0.059251 -0.097227 0.032291
18.07880 15.50142 7.46339 0.029208 0.003010 -0.001635
7.85165 9.80740 4.07881 0.176732 0.036664 0.087849
4.84176 10.73277 3.49719 0.038548 -0.017373 0.009562
10.59486 10.81657 5.23268 0.127628 -0.082739 -0.037839
13.24633 9.50121 5.19705 -0.020431 0.014684 0.080185
11.02679 8.45777 7.09595 -0.002497 0.182225 -0.065919
18.41898 11.48626 6.78736 -0.120285 0.217340 -0.123355
19.51894 14.50105 6.79821 -0.043717 0.017273 -0.044656
19.30712 8.43190 6.72112 -0.174637 -0.216704 -0.414409
17.34263 6.41266 5.65819 0.014147 -0.392533 -0.528436
17.20388 7.31075 8.59547 -0.758107 -0.368463 -1.266690
8.21903 10.42617 2.59053 -0.018337 0.037065 -0.010687
9.05726 10.23589 5.13361 -0.207153 -0.061512 -0.078076
5.56987 11.25769 2.08245 -0.022517 0.012956 -0.002428
3.78726 11.95060 3.92585 -0.030274 0.015884 -0.002531
18.26597 11.66007 5.14498 0.065973 -0.000053 0.065136
19.02112 9.99544 7.12674 0.026192 -0.070419 0.110164
19.41475 14.26751 5.14132 -0.041137 -0.037538 0.060544
20.93544 15.34396 7.04052 0.035273 0.118618 0.096861
11.63161 9.54910 5.85355 0.002471 -0.014791 -0.021088
10.14703 9.21270 8.37422 -0.087322 -0.043614 -0.059465
13.86104 11.11693 5.24386 0.052778 -0.024827 0.012525
17.93460 7.38326 6.96366 0.175021 0.458415 1.014429
18.25123 7.69627 9.86009 0.491591 -0.031363 0.524376
18.37221 5.13974 5.07032 -0.097868 0.331211 -0.095938
5.89585 9.99995 5.58815 0.011846 0.002771 -0.006537
6.48383 11.58177 5.05976 0.016891 0.003520 -0.002288
7.46725 10.87500 2.14928 0.013384 -0.028805 -0.004061
7.62245 7.48210 4.97850 0.000555 0.004299 0.028141
8.73340 7.55820 3.59241 0.018783 -0.014753 -0.001414
6.98129 7.61618 3.31906 0.005155 -0.017872 0.007951
3.09309 9.27871 2.47532 0.012407 -0.005637 0.014511
3.41109 8.79903 4.16131 0.001051 0.000354 -0.007717
4.54601 8.33758 2.87774 0.004467 0.009139 0.000763
5.00820 11.72096 1.44049 0.014523 -0.003923 0.005132
2.93121 11.69298 4.29969 -0.012280 0.005904 0.003113
11.09994 11.22960 3.89242 -0.028788 -0.000168 0.020537
10.55573 11.98172 6.16111 -0.009286 0.024950 0.019507
13.99479 8.47676 5.99572 -0.005442 0.008719 -0.015017
13.29854 9.11245 3.75659 -0.015571 -0.006067 -0.024841
10.08800 7.47882 6.48776 -0.051698 -0.067704 -0.016460
12.21202 7.77827 7.67801 0.059101 -0.039401 0.035581
9.19762 9.53740 8.19862 0.032593 -0.022342 0.003316
10.61617 9.83454 9.02629 0.051624 0.040644 0.046155
14.61652 11.37989 4.61284 -0.006548 0.013378 0.000234
13.97326 11.57860 6.14466 0.024920 0.007929 -0.016981
19.47975 12.79855 8.57142 0.038301 0.031807 0.016515
20.63659 12.41122 7.28957 -0.018328 0.001817 0.003778
18.66979 12.47995 4.78966 -0.016192 -0.017017 0.038103
16.74011 11.43905 8.65472 0.015388 0.007371 -0.023956
16.09913 10.81157 7.11658 -0.083689 0.003512 0.028113
16.25574 12.56831 7.36107 -0.036822 0.057580 -0.002397
18.04881 16.51119 7.02549 0.009653 -0.005432 -0.011888
18.14544 15.61361 8.55725 0.005188 0.000013 0.005706
17.11589 15.01715 7.24428 -0.000393 -0.021787 -0.016958
19.62258 15.01932 4.56633 0.017758 0.051863 -0.032283
20.93809 16.04004 7.71842 -0.003028 -0.086029 -0.087970
19.64027 8.32453 5.25967 0.030946 0.025254 0.125755
20.47706 8.01736 7.53552 0.065513 -0.044460 0.090678
16.09033 5.77863 6.15518 -0.037854 -0.008117 0.018370
17.09746 7.27225 4.46108 0.000621 -0.030254 0.048140
16.05609 8.27354 8.68782 0.148490 -0.051613 0.008056
16.69217 5.90668 8.75547 0.116021 0.159225 0.032836
18.42883 8.65888 10.10260 0.040874 0.354520 0.126413
19.05588 7.11929 10.07829 0.105048 -0.089575 0.052411
19.10976 5.36545 4.40178 -0.099866 -0.040318 0.103472
18.65050 4.37132 5.67104 0.040386 -0.099286 0.076770
-----------------------------------------------------------------------------------
total drift: 0.008904 -0.058245 -0.003002
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.4593395423 eV
energy without entropy= -383.4968761046 energy(sigma->0) = -383.47185173
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.672 1.493 0.013 2.178
2 0.672 1.506 0.017 2.195
3 0.672 1.503 0.017 2.192
4 0.672 1.494 0.013 2.178
5 0.672 1.507 0.017 2.197
6 0.671 1.503 0.017 2.192
7 0.667 0.960 0.333 1.959
8 0.673 0.959 0.318 1.949
9 0.677 0.962 0.268 1.907
10 0.679 0.983 0.238 1.900
11 0.680 0.982 0.235 1.896
12 0.666 0.961 0.336 1.963
13 0.672 0.959 0.318 1.949
14 0.673 0.964 0.274 1.911
15 0.678 0.984 0.240 1.902
16 0.680 0.981 0.237 1.898
17 1.244 2.950 0.010 4.204
18 1.236 2.971 0.005 4.212
19 1.242 2.953 0.010 4.204
20 1.245 2.944 0.010 4.200
21 1.244 2.947 0.010 4.201
22 1.234 2.981 0.005 4.220
23 1.242 2.952 0.010 4.204
24 1.245 2.943 0.010 4.198
25 0.973 2.193 0.006 3.172
26 0.964 2.235 0.014 3.212
27 0.966 2.231 0.014 3.211
28 0.974 2.191 0.006 3.171
29 0.964 2.258 0.014 3.236
30 0.964 2.229 0.014 3.207
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.148 0.006 0.000 0.154
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.164
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.154 0.006 0.000 0.160
41 0.155 0.006 0.000 0.161
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.151 0.001 0.000 0.152
45 0.151 0.001 0.000 0.152
46 0.153 0.001 0.000 0.153
47 0.152 0.001 0.000 0.153
48 0.161 0.004 0.000 0.165
49 0.162 0.004 0.000 0.166
50 0.160 0.004 0.000 0.164
51 0.161 0.004 0.000 0.165
52 0.159 0.002 0.000 0.162
53 0.158 0.002 0.000 0.160
54 0.148 0.006 0.000 0.154
55 0.162 0.002 0.000 0.164
56 0.161 0.002 0.000 0.163
57 0.163 0.002 0.000 0.165
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.164
61 0.155 0.006 0.000 0.161
62 0.154 0.006 0.000 0.160
63 0.151 0.001 0.000 0.152
64 0.153 0.001 0.000 0.154
65 0.152 0.001 0.000 0.153
66 0.151 0.001 0.000 0.152
67 0.151 0.001 0.000 0.151
68 0.150 0.001 0.000 0.151
69 0.163 0.004 0.000 0.167
70 0.162 0.004 0.000 0.166
71 0.160 0.004 0.000 0.164
72 0.162 0.004 0.000 0.166
--------------------------------------------------
tot 33.11 55.79 3.04 91.93
total amount of memory used by VASP MPI-rank0 563012. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7980. 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): 699.182
User time (sec): 626.472
System time (sec): 72.710
Elapsed time (sec): 698.954
Maximum memory used (kb): 1294800.
Average memory used (kb): N/A
Minor page faults: 380835
Major page faults: 0
Voluntary context switches: 11523