iterations/neb0_image03_iter62_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 10:59:28
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 1.86
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 0.505- 57 1.10 56 1.10 55 1.10 12 1.87
6 0.603 0.775 0.497- 58 1.10 60 1.10 59 1.10 13 1.88
7 0.262 0.490 0.272- 17 1.65 18 1.66 2 1.86 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- 42 1.49 43 1.49 18 1.64 25 1.75
10 0.441 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 0.453- 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 1.49 63 1.50 22 1.64 28 1.74
15 0.578 0.320 0.377- 65 1.49 66 1.49 30 1.73 28 1.75
16 0.573 0.365 0.572- 67 1.50 68 1.50 29 1.71 28 1.77
17 0.274 0.521 0.172- 33 0.98 7 1.65
18 0.302 0.512 0.342- 9 1.64 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 0.470- 62 0.96 13 1.67
25 0.388 0.478 0.390- 10 1.74 9 1.75 11 1.76
26 0.338 0.461 0.558- 48 1.01 49 1.02 11 1.73
27 0.462 0.556 0.349- 50 1.02 51 1.02 10 1.73
28 0.598 0.369 0.465- 14 1.74 15 1.75 16 1.77
29 0.609 0.385 0.657- 70 1.02 69 1.03 16 1.71
30 0.612 0.257 0.338- 71 1.01 72 1.02 15 1.73
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 0.240- 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 0.151 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 0.562 0.260- 9 1.49
43 0.352 0.599 0.411- 9 1.49
44 0.466 0.424 0.399- 10 1.50
45 0.443 0.455 0.251- 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 1.01
49 0.354 0.492 0.602- 26 1.02
50 0.487 0.569 0.308- 27 1.02
51 0.465 0.579 0.409- 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 0.540 0.475- 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 0.570 0.751 0.483- 6 1.10
61 0.654 0.751 0.304- 23 0.97
62 0.698 0.802 0.514- 24 0.96
63 0.655 0.416 0.351- 14 1.50
64 0.683 0.401 0.503- 14 1.49
65 0.536 0.289 0.411- 15 1.49
66 0.570 0.364 0.298- 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 0.434 0.674- 29 1.03
70 0.635 0.356 0.672- 29 1.02
71 0.637 0.268 0.294- 30 1.01
72 0.622 0.218 0.378- 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)
0.208258780 0.528111460 0.313656090
0.259503610 0.397236580 0.266417980
0.129532980 0.457254750 0.215258940
0.653750950 0.638630240 0.498374960
0.557588030 0.579782640 0.504613350
0.602623310 0.775105810 0.497457290
0.261769470 0.490309300 0.271880660
0.161420780 0.536633480 0.233132560
0.353203460 0.540794930 0.348840720
0.441472730 0.475098710 0.346367840
0.367581930 0.423077060 0.472881350
0.614040620 0.574446870 0.452670140
0.650715520 0.725162490 0.453208840
0.643524070 0.421592870 0.447832030
0.578067630 0.320322380 0.376772840
0.573082710 0.365323050 0.571677950
0.273909650 0.521093670 0.172446840
0.302005550 0.511929040 0.342228370
0.185646360 0.562913380 0.138801790
0.126259300 0.597589490 0.261854830
0.608705280 0.583001230 0.343255510
0.634135940 0.499869270 0.475220410
0.647211970 0.713258140 0.342832540
0.697875040 0.767462450 0.469577790
0.387774710 0.477510450 0.390184550
0.338129470 0.460503020 0.558255050
0.461849440 0.555792890 0.349152990
0.597907910 0.369459520 0.465033670
0.608556680 0.384652850 0.657442020
0.612422250 0.257146790 0.337559200
0.196567910 0.500082920 0.372553130
0.216135830 0.579027330 0.337288910
0.248967130 0.543664200 0.143392030
0.254029860 0.374019340 0.331979640
0.291098490 0.377865370 0.239507370
0.232682700 0.380784780 0.221276840
0.103140920 0.463973500 0.165032760
0.113690020 0.439996220 0.277389250
0.151480640 0.416832850 0.191841310
0.166934200 0.586063310 0.096069890
0.097757440 0.584566470 0.286658680
0.370020460 0.561530610 0.259673480
0.351825890 0.599035530 0.410797550
0.466451500 0.423950110 0.399422710
0.443222450 0.455427830 0.250516330
0.336238500 0.373851300 0.432523970
0.407106370 0.388830220 0.511945420
0.306661180 0.476804630 0.546555350
0.353841900 0.491816660 0.601808330
0.487161290 0.568819620 0.307569610
0.465484330 0.578947510 0.409183530
0.649346160 0.639965110 0.571391050
0.688054410 0.620711270 0.485955650
0.622294310 0.623990620 0.319278180
0.558166890 0.572116860 0.577207560
0.536789440 0.540427470 0.474779090
0.541905800 0.628266140 0.490831370
0.601611720 0.825613220 0.468387550
0.604883270 0.780709040 0.570355650
0.570488030 0.750873470 0.482957050
0.654118720 0.751042620 0.304297210
0.697935160 0.801954520 0.514439790
0.654655690 0.416229830 0.350750060
0.682602140 0.400901640 0.502511400
0.536341260 0.289052150 0.410509900
0.569915340 0.363698690 0.297520680
0.535144590 0.413579830 0.579457170
0.556413770 0.295305550 0.583885230
0.614202990 0.433726790 0.673762210
0.635361300 0.355548780 0.672033930
0.636774910 0.268209750 0.293663590
0.621646990 0.218424130 0.377958610
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)
0.20825878 0.52811146 0.31365609
0.25950361 0.39723658 0.26641798
0.12953298 0.45725475 0.21525894
0.65375095 0.63863024 0.49837496
0.55758803 0.57978264 0.50461335
0.60262331 0.77510581 0.49745729
0.26176947 0.49030930 0.27188066
0.16142078 0.53663348 0.23313256
0.35320346 0.54079493 0.34884072
0.44147273 0.47509871 0.34636784
0.36758193 0.42307706 0.47288135
0.61404062 0.57444687 0.45267014
0.65071552 0.72516249 0.45320884
0.64352407 0.42159287 0.44783203
0.57806763 0.32032238 0.37677284
0.57308271 0.36532305 0.57167795
0.27390965 0.52109367 0.17244684
0.30200555 0.51192904 0.34222837
0.18564636 0.56291338 0.13880179
0.12625930 0.59758949 0.26185483
0.60870528 0.58300123 0.34325551
0.63413594 0.49986927 0.47522041
0.64721197 0.71325814 0.34283254
0.69787504 0.76746245 0.46957779
0.38777471 0.47751045 0.39018455
0.33812947 0.46050302 0.55825505
0.46184944 0.55579289 0.34915299
0.59790791 0.36945952 0.46503367
0.60855668 0.38465285 0.65744202
0.61242225 0.25714679 0.33755920
0.19656791 0.50008292 0.37255313
0.21613583 0.57902733 0.33728891
0.24896713 0.54366420 0.14339203
0.25402986 0.37401934 0.33197964
0.29109849 0.37786537 0.23950737
0.23268270 0.38078478 0.22127684
0.10314092 0.46397350 0.16503276
0.11369002 0.43999622 0.27738925
0.15148064 0.41683285 0.19184131
0.16693420 0.58606331 0.09606989
0.09775744 0.58456647 0.28665868
0.37002046 0.56153061 0.25967348
0.35182589 0.59903553 0.41079755
0.46645150 0.42395011 0.39942271
0.44322245 0.45542783 0.25051633
0.33623850 0.37385130 0.43252397
0.40710637 0.38883022 0.51194542
0.30666118 0.47680463 0.54655535
0.35384190 0.49181666 0.60180833
0.48716129 0.56881962 0.30756961
0.46548433 0.57894751 0.40918353
0.64934616 0.63996511 0.57139105
0.68805441 0.62071127 0.48595565
0.62229431 0.62399062 0.31927818
0.55816689 0.57211686 0.57720756
0.53678944 0.54042747 0.47477909
0.54190580 0.62826614 0.49083137
0.60161172 0.82561322 0.46838755
0.60488327 0.78070904 0.57035565
0.57048803 0.75087347 0.48295705
0.65411872 0.75104262 0.30429721
0.69793516 0.80195452 0.51443979
0.65465569 0.41622983 0.35075006
0.68260214 0.40090164 0.50251140
0.53634126 0.28905215 0.41050990
0.56991534 0.36369869 0.29752068
0.53514459 0.41357983 0.57945717
0.55641377 0.29530555 0.58388523
0.61420299 0.43372679 0.67376221
0.63536130 0.35554878 0.67203393
0.63677491 0.26820975 0.29366359
0.62164699 0.21842413 0.37795861
position of ions in cartesian coordinates (Angst):
6.24776340 10.56222920 4.70484135
7.78510830 7.94473160 3.99626970
3.88598940 9.14509500 3.22888410
19.61252850 12.77260480 7.47562440
16.72764090 11.59565280 7.56920025
18.07869930 15.50211620 7.46185935
7.85308410 9.80618600 4.07820990
4.84262340 10.73266960 3.49698840
10.59610380 10.81589860 5.23261080
13.24418190 9.50197420 5.19551760
11.02745790 8.46154120 7.09322025
18.42121860 11.48893740 6.79005210
19.52146560 14.50324980 6.79813260
19.30572210 8.43185740 6.71748045
17.34202890 6.40644760 5.65159260
17.19248130 7.30646100 8.57516925
8.21728950 10.42187340 2.58670260
9.06016650 10.23858080 5.13342555
5.56939080 11.25826760 2.08202685
3.78777900 11.95178980 3.92782245
18.26115840 11.66002460 5.14883265
19.02407820 9.99738540 7.12830615
19.41635910 14.26516280 5.14248810
20.93625120 15.34924900 7.04366685
11.63324130 9.55020900 5.85276825
10.14388410 9.21006040 8.37382575
13.85548320 11.11585780 5.23729485
17.93723730 7.38919040 6.97550505
18.25670040 7.69305700 9.86163030
18.37266750 5.14293580 5.06338800
5.89703730 10.00165840 5.58829695
6.48407490 11.58054660 5.05933365
7.46901390 10.87328400 2.15088045
7.62089580 7.48038680 4.97969460
8.73295470 7.55730740 3.59261055
6.98048100 7.61569560 3.31915260
3.09422760 9.27947000 2.47549140
3.41070060 8.79992440 4.16083875
4.54441920 8.33665700 2.87761965
5.00802600 11.72126620 1.44104835
2.93272320 11.69132940 4.29988020
11.10061380 11.23061220 3.89510220
10.55477670 11.98071060 6.16196325
13.99354500 8.47900220 5.99134065
13.29667350 9.10855660 3.75774495
10.08715500 7.47702600 6.48785955
12.21319110 7.77660440 7.67918130
9.19983540 9.53609260 8.19833025
10.61525700 9.83633320 9.02712495
14.61483870 11.37639240 4.61354415
13.96452990 11.57895020 6.13775295
19.48038480 12.79930220 8.57086575
20.64163230 12.41422540 7.28933475
18.66882930 12.47981240 4.78917270
16.74500670 11.44233720 8.65811340
16.10368320 10.80854940 7.12168635
16.25717400 12.56532280 7.36247055
18.04835160 16.51226440 7.02581325
18.14649810 15.61418080 8.55533475
17.11464090 15.01746940 7.24435575
19.62356160 15.02085240 4.56445815
20.93805480 16.03909040 7.71659685
19.63967070 8.32459660 5.26125090
20.47806420 8.01803280 7.53767100
16.09023780 5.78104300 6.15764850
17.09746020 7.27397380 4.46281020
16.05433770 8.27159660 8.69185755
16.69241310 5.90611100 8.75827845
18.42608970 8.67453580 10.10643315
19.06083900 7.11097560 10.08050895
19.10324730 5.36419500 4.40495385
18.64940970 4.36848260 5.66937915
--------------------------------------------------------------------------------------------------------
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 2384
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) : 0.1448494E+04 (-0.4419701E+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 = 14163.48849590
-Hartree energ DENC = -19681.53413821
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.80679832
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.00502911
eigenvalues EBANDS = -1103.11235184
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1448.49372725 eV
energy without entropy = 1448.49875636 energy(sigma->0) = 1448.49540362
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 435
total energy-change (2. order) :-0.1224337E+04 (-0.1148306E+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 = 14163.48849590
-Hartree energ DENC = -19681.53413821
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.80679832
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04837418
eigenvalues EBANDS = -2327.50298231
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 224.15650007 eV
energy without entropy = 224.10812589 energy(sigma->0) = 224.14037534
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5868297E+03 (-0.5835528E+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 = 14163.48849590
-Hartree energ DENC = -19681.53413821
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.80679832
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03254842
eigenvalues EBANDS = -2914.31684999
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -362.67319337 eV
energy without entropy = -362.70574179 energy(sigma->0) = -362.68404285
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7076268E+02 (-0.7053317E+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 = 14163.48849590
-Hartree energ DENC = -19681.53413821
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.80679832
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03841245
eigenvalues EBANDS = -2985.08539310
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.43587245 eV
energy without entropy = -433.47428490 energy(sigma->0) = -433.44867660
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1595653E+01 (-0.1593048E+01)
number of electron 183.9999908 magnetization
augmentation part 8.2865426 magnetization
Broyden mixing:
rms(total) = 0.42617E+01 rms(broyden)= 0.42593E+01
rms(prec ) = 0.44219E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14163.48849590
-Hartree energ DENC = -19681.53413821
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.80679832
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03870989
eigenvalues EBANDS = -2986.68134403
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.03152594 eV
energy without entropy = -435.07023583 energy(sigma->0) = -435.04442924
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4596566E+02 (-0.1482065E+02)
number of electron 183.9999927 magnetization
augmentation part 6.3904459 magnetization
Broyden mixing:
rms(total) = 0.20806E+01 rms(broyden)= 0.20798E+01
rms(prec ) = 0.21191E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1503
1.1503
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14163.48849590
-Hartree energ DENC = -20110.31260160
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.12158578
PAW double counting = 10124.05165646 -9978.56120598
entropy T*S EENTRO = 0.05223485
eigenvalues EBANDS = -2532.14774150
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.06587049 eV
energy without entropy = -389.11810534 energy(sigma->0) = -389.08328211
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3463039E+01 (-0.1366326E+01)
number of electron 183.9999929 magnetization
augmentation part 6.0999450 magnetization
Broyden mixing:
rms(total) = 0.10405E+01 rms(broyden)= 0.10403E+01
rms(prec ) = 0.10659E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2857
1.2857 1.2857
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14163.48849590
-Hartree energ DENC = -20253.15686015
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.32267953
PAW double counting = 15015.49538879 -14870.72478110
entropy T*S EENTRO = 0.03196578
eigenvalues EBANDS = -2393.30142568
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.60283134 eV
energy without entropy = -385.63479712 energy(sigma->0) = -385.61348660
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1465428E+01 (-0.2434081E+00)
number of electron 183.9999929 magnetization
augmentation part 6.1956006 magnetization
Broyden mixing:
rms(total) = 0.43812E+00 rms(broyden)= 0.43804E+00
rms(prec ) = 0.45759E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4648
2.2541 1.0702 1.0702
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14163.48849590
-Hartree energ DENC = -20326.48067651
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.31164595
PAW double counting = 17228.61685311 -17084.05660671
entropy T*S EENTRO = 0.03638304
eigenvalues EBANDS = -2322.29520373
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.13740334 eV
energy without entropy = -384.17378638 energy(sigma->0) = -384.14953102
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.5427803E+00 (-0.1722781E+00)
number of electron 183.9999928 magnetization
augmentation part 6.1690118 magnetization
Broyden mixing:
rms(total) = 0.13351E+00 rms(broyden)= 0.13338E+00
rms(prec ) = 0.15156E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3144
2.2862 1.1098 0.9308 0.9308
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14163.48849590
-Hartree energ DENC = -20408.06299931
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.44852988
PAW double counting = 18903.65381261 -18759.39742272
entropy T*S EENTRO = 0.01619202
eigenvalues EBANDS = -2243.98293700
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.59462303 eV
energy without entropy = -383.61081505 energy(sigma->0) = -383.60002037
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.8473888E-01 (-0.1709516E-01)
number of electron 183.9999928 magnetization
augmentation part 6.1593934 magnetization
Broyden mixing:
rms(total) = 0.10212E+00 rms(broyden)= 0.10208E+00
rms(prec ) = 0.11936E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2822
2.2513 1.2290 0.9153 1.0076 1.0076
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14163.48849590
-Hartree energ DENC = -20426.04702247
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.94117147
PAW double counting = 18987.00546717 -18842.72229834
entropy T*S EENTRO = 0.04051057
eigenvalues EBANDS = -2226.45791406
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50988415 eV
energy without entropy = -383.55039473 energy(sigma->0) = -383.52338768
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.2130711E-01 (-0.3879350E-01)
number of electron 183.9999928 magnetization
augmentation part 6.1595248 magnetization
Broyden mixing:
rms(total) = 0.76517E-01 rms(broyden)= 0.76366E-01
rms(prec ) = 0.91286E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1752
2.2828 1.2752 0.9139 0.9139 0.8327 0.8327
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14163.48849590
-Hartree energ DENC = -20440.12001967
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.17940182
PAW double counting = 18984.95831690 -18840.62266325
entropy T*S EENTRO = 0.04228928
eigenvalues EBANDS = -2212.65610363
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48857705 eV
energy without entropy = -383.53086633 energy(sigma->0) = -383.50267347
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.2786924E-01 (-0.3361726E-02)
number of electron 183.9999928 magnetization
augmentation part 6.1565046 magnetization
Broyden mixing:
rms(total) = 0.64958E-01 rms(broyden)= 0.64930E-01
rms(prec ) = 0.79807E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1726
2.2026 1.5187 1.0432 1.0432 0.8109 0.7949 0.7949
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14163.48849590
-Hartree energ DENC = -20448.74600301
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.38190599
PAW double counting = 19006.87995913 -18862.53127541
entropy T*S EENTRO = 0.05226021
eigenvalues EBANDS = -2204.22775623
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46070781 eV
energy without entropy = -383.51296802 energy(sigma->0) = -383.47812788
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.5901539E-02 (-0.3257866E-02)
number of electron 183.9999929 magnetization
augmentation part 6.1512772 magnetization
Broyden mixing:
rms(total) = 0.88211E-01 rms(broyden)= 0.87928E-01
rms(prec ) = 0.10262E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1725
2.1803 2.1803 1.0867 1.0867 0.8413 0.8413 0.5815 0.5815
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14163.48849590
-Hartree energ DENC = -20458.89321512
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.54104240
PAW double counting = 18986.92337866 -18842.54520894
entropy T*S EENTRO = 0.05394620
eigenvalues EBANDS = -2194.26495097
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45480627 eV
energy without entropy = -383.50875248 energy(sigma->0) = -383.47278834
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1664534E-01 (-0.1791534E-01)
number of electron 183.9999928 magnetization
augmentation part 6.1527189 magnetization
Broyden mixing:
rms(total) = 0.42279E-01 rms(broyden)= 0.41893E-01
rms(prec ) = 0.52913E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1989
2.5242 2.5242 1.0857 1.0857 0.8119 0.8398 0.8398 0.5393 0.5393
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14163.48849590
-Hartree energ DENC = -20473.30184587
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.76693422
PAW double counting = 18972.93223427 -18828.51563130
entropy T*S EENTRO = 0.05183945
eigenvalues EBANDS = -2180.10189321
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43816094 eV
energy without entropy = -383.49000039 energy(sigma->0) = -383.45544076
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.2929568E-02 (-0.1032986E-02)
number of electron 183.9999928 magnetization
augmentation part 6.1506101 magnetization
Broyden mixing:
rms(total) = 0.25117E-01 rms(broyden)= 0.25084E-01
rms(prec ) = 0.32974E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2186
2.7094 2.7094 1.0224 1.0224 1.0922 1.0922 0.9314 0.5656 0.5656 0.4750
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14163.48849590
-Hartree energ DENC = -20486.17154197
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.95110911
PAW double counting = 18956.59286436 -18812.15099967
entropy T*S EENTRO = 0.04929295
eigenvalues EBANDS = -2167.43615764
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43523137 eV
energy without entropy = -383.48452432 energy(sigma->0) = -383.45166235
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.8524329E-02 (-0.4464107E-02)
number of electron 183.9999929 magnetization
augmentation part 6.1478678 magnetization
Broyden mixing:
rms(total) = 0.62035E-01 rms(broyden)= 0.61866E-01
rms(prec ) = 0.70216E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1965
3.1911 2.5110 1.1220 1.1220 0.9944 0.9944 0.8038 0.8038 0.5307 0.5307
0.5581
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14163.48849590
-Hartree energ DENC = -20495.23568800
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.05882626
PAW double counting = 18939.92082976 -18795.46802487
entropy T*S EENTRO = 0.05289264
eigenvalues EBANDS = -2158.50279297
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44375570 eV
energy without entropy = -383.49664834 energy(sigma->0) = -383.46138658
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.2908218E-03 (-0.1100806E-02)
number of electron 183.9999928 magnetization
augmentation part 6.1480818 magnetization
Broyden mixing:
rms(total) = 0.26176E-01 rms(broyden)= 0.26123E-01
rms(prec ) = 0.30635E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1918
3.3667 2.4978 1.1918 1.1918 0.8780 0.8780 1.0629 0.8121 0.8121 0.5204
0.5204 0.5690
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14163.48849590
-Hartree energ DENC = -20501.19917113
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12921340
PAW double counting = 18937.88798381 -18793.43119501
entropy T*S EENTRO = 0.05048222
eigenvalues EBANDS = -2152.61097966
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44346488 eV
energy without entropy = -383.49394709 energy(sigma->0) = -383.46029228
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.8127586E-02 (-0.2622352E-03)
number of electron 183.9999928 magnetization
augmentation part 6.1483198 magnetization
Broyden mixing:
rms(total) = 0.16323E-01 rms(broyden)= 0.16278E-01
rms(prec ) = 0.19820E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2078
3.5753 2.5429 1.3934 1.3934 1.0580 1.0580 0.8793 0.8793 0.5376 0.5376
0.6474 0.6474 0.5523
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14163.48849590
-Hartree energ DENC = -20506.32480339
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16102830
PAW double counting = 18930.14129608 -18785.68156067
entropy T*S EENTRO = 0.04982243
eigenvalues EBANDS = -2147.52757672
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45159246 eV
energy without entropy = -383.50141489 energy(sigma->0) = -383.46819994
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.8490356E-02 (-0.1791879E-03)
number of electron 183.9999928 magnetization
augmentation part 6.1480898 magnetization
Broyden mixing:
rms(total) = 0.96977E-02 rms(broyden)= 0.96203E-02
rms(prec ) = 0.12223E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3006
4.7109 2.4921 2.1863 1.1030 1.1030 1.0710 1.0710 0.8406 0.8406 0.5290
0.5290 0.6824 0.5251 0.5251
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14163.48849590
-Hartree energ DENC = -20511.22389196
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18224910
PAW double counting = 18922.17998733 -18777.71756132
entropy T*S EENTRO = 0.05051110
eigenvalues EBANDS = -2142.66157857
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46008282 eV
energy without entropy = -383.51059392 energy(sigma->0) = -383.47691985
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.7343050E-02 (-0.1281702E-03)
number of electron 183.9999928 magnetization
augmentation part 6.1485875 magnetization
Broyden mixing:
rms(total) = 0.13551E-01 rms(broyden)= 0.13510E-01
rms(prec ) = 0.15363E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3328
5.4197 2.5563 2.3782 0.8979 0.8979 1.1036 1.1036 1.0369 1.0369 0.5324
0.5324 0.7306 0.7306 0.6300 0.4042
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14163.48849590
-Hartree energ DENC = -20516.56331109
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21247453
PAW double counting = 18918.38751086 -18773.92226506
entropy T*S EENTRO = 0.05074731
eigenvalues EBANDS = -2137.36278392
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46742587 eV
energy without entropy = -383.51817318 energy(sigma->0) = -383.48434164
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.4778482E-02 (-0.6837598E-04)
number of electron 183.9999928 magnetization
augmentation part 6.1484764 magnetization
Broyden mixing:
rms(total) = 0.91589E-02 rms(broyden)= 0.91468E-02
rms(prec ) = 0.10274E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3389
5.7547 2.5314 2.5314 0.9253 0.9253 1.1405 1.1038 1.1038 0.9922 0.9922
0.5319 0.5319 0.6841 0.6841 0.5975 0.3927
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14163.48849590
-Hartree energ DENC = -20518.35676815
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21689407
PAW double counting = 18918.63600934 -18774.17106152
entropy T*S EENTRO = 0.05039184
eigenvalues EBANDS = -2135.57787143
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47220435 eV
energy without entropy = -383.52259619 energy(sigma->0) = -383.48900163
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.4632349E-02 (-0.2424955E-04)
number of electron 183.9999928 magnetization
augmentation part 6.1481211 magnetization
Broyden mixing:
rms(total) = 0.91286E-02 rms(broyden)= 0.91262E-02
rms(prec ) = 0.10168E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4054
6.0581 2.8825 2.5551 1.7207 1.2961 1.2961 0.9320 0.9320 0.5309 0.5309
0.8815 0.8815 0.7794 0.7794 0.8019 0.6303 0.4027
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14163.48849590
-Hartree energ DENC = -20519.16748354
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21383752
PAW double counting = 18923.09550211 -18778.63108212
entropy T*S EENTRO = 0.05037163
eigenvalues EBANDS = -2134.76818379
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47683670 eV
energy without entropy = -383.52720833 energy(sigma->0) = -383.49362724
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.6237563E-02 (-0.5650163E-04)
number of electron 183.9999928 magnetization
augmentation part 6.1480861 magnetization
Broyden mixing:
rms(total) = 0.39569E-02 rms(broyden)= 0.39267E-02
rms(prec ) = 0.44371E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4458
6.9211 3.3106 2.3577 1.9099 1.1848 1.1848 0.9153 0.9153 1.0611 1.0611
0.8281 0.8281 0.5312 0.5312 0.8041 0.6383 0.6383 0.4026
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14163.48849590
-Hartree energ DENC = -20519.95397292
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20211360
PAW double counting = 18929.42952995 -18784.96471244
entropy T*S EENTRO = 0.04996253
eigenvalues EBANDS = -2133.97619649
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48307426 eV
energy without entropy = -383.53303679 energy(sigma->0) = -383.49972844
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.1513757E-02 (-0.9997103E-05)
number of electron 183.9999928 magnetization
augmentation part 6.1479465 magnetization
Broyden mixing:
rms(total) = 0.18665E-02 rms(broyden)= 0.18523E-02
rms(prec ) = 0.21983E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4344
7.0864 3.3151 2.1954 2.1954 1.1688 1.1688 1.1710 1.1710 0.9255 0.9255
0.8035 0.8035 0.5312 0.5312 0.8339 0.6841 0.6841 0.6569 0.4029
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14163.48849590
-Hartree energ DENC = -20520.34279852
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20057510
PAW double counting = 18929.02196169 -18784.55694245
entropy T*S EENTRO = 0.05014643
eigenvalues EBANDS = -2133.58773177
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48458802 eV
energy without entropy = -383.53473445 energy(sigma->0) = -383.50130350
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.9958542E-03 (-0.4171000E-05)
number of electron 183.9999928 magnetization
augmentation part 6.1479318 magnetization
Broyden mixing:
rms(total) = 0.19519E-02 rms(broyden)= 0.19481E-02
rms(prec ) = 0.22257E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4779
7.4132 3.7611 2.3428 2.3428 1.3091 1.3091 1.1596 1.1596 0.9046 0.9046
0.8615 0.8615 0.5312 0.5312 0.8581 0.8019 0.8019 0.6504 0.6504 0.4028
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14163.48849590
-Hartree energ DENC = -20520.43888040
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19884800
PAW double counting = 18928.18483362 -18783.71954979
entropy T*S EENTRO = 0.05022366
eigenvalues EBANDS = -2133.49126046
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48558387 eV
energy without entropy = -383.53580753 energy(sigma->0) = -383.50232509
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.1283982E-02 (-0.4600471E-05)
number of electron 183.9999928 magnetization
augmentation part 6.1478235 magnetization
Broyden mixing:
rms(total) = 0.24378E-02 rms(broyden)= 0.24369E-02
rms(prec ) = 0.27548E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5241
7.8719 4.2539 2.3643 2.3643 1.5124 1.5124 1.2542 1.2542 0.9195 0.9195
0.5312 0.5312 0.8147 0.8147 0.9199 0.9199 0.7064 0.7064 0.7491 0.6827
0.4028
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14163.48849590
-Hartree energ DENC = -20520.57211077
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19726269
PAW double counting = 18929.13601900 -18784.67106309
entropy T*S EENTRO = 0.05013948
eigenvalues EBANDS = -2133.35731666
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48686785 eV
energy without entropy = -383.53700733 energy(sigma->0) = -383.50358101
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 255
total energy-change (2. order) :-0.7521414E-03 (-0.3297696E-05)
number of electron 183.9999928 magnetization
augmentation part 6.1478495 magnetization
Broyden mixing:
rms(total) = 0.11380E-02 rms(broyden)= 0.11342E-02
rms(prec ) = 0.12592E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5360
8.0446 4.6260 2.5146 2.5146 1.5579 1.5579 1.1906 1.1906 0.9237 0.9237
1.0139 1.0139 0.8292 0.8292 0.5312 0.5312 0.7883 0.7883 0.6847 0.6847
0.6498 0.4028
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14163.48849590
-Hartree energ DENC = -20520.65037954
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19604332
PAW double counting = 18928.63410522 -18784.16911624
entropy T*S EENTRO = 0.05024043
eigenvalues EBANDS = -2133.27871468
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48762000 eV
energy without entropy = -383.53786043 energy(sigma->0) = -383.50436681
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.2340710E-03 (-0.8721042E-06)
number of electron 183.9999928 magnetization
augmentation part 6.1478500 magnetization
Broyden mixing:
rms(total) = 0.55299E-03 rms(broyden)= 0.54989E-03
rms(prec ) = 0.62314E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5515
8.1300 4.7569 2.5361 2.5361 1.8949 1.8949 0.9295 0.9295 1.0338 1.0338
1.1073 1.1073 0.5312 0.5312 0.8113 0.8113 0.9215 0.9215 0.7180 0.7180
0.7385 0.6899 0.4028
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14163.48849590
-Hartree energ DENC = -20520.67177333
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19568338
PAW double counting = 18928.52029599 -18784.05526613
entropy T*S EENTRO = 0.05024495
eigenvalues EBANDS = -2133.25724042
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48785407 eV
energy without entropy = -383.53809902 energy(sigma->0) = -383.50460238
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1978930E-03 (-0.6782772E-06)
number of electron 183.9999928 magnetization
augmentation part 6.1478706 magnetization
Broyden mixing:
rms(total) = 0.26148E-03 rms(broyden)= 0.25911E-03
rms(prec ) = 0.31940E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6105
8.4499 5.4240 3.0161 2.6202 2.1611 1.5359 1.5359 1.1669 1.1669 0.9250
0.9250 1.0080 1.0080 0.5312 0.5312 0.8229 0.8229 0.8677 0.8677 0.7095
0.7095 0.7726 0.6705 0.4028
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14163.48849590
-Hartree energ DENC = -20520.69450001
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19562295
PAW double counting = 18928.03158855 -18783.56653358
entropy T*S EENTRO = 0.05023140
eigenvalues EBANDS = -2133.23466277
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48805196 eV
energy without entropy = -383.53828336 energy(sigma->0) = -383.50479576
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1517299E-03 (-0.5792653E-06)
number of electron 183.9999928 magnetization
augmentation part 6.1478696 magnetization
Broyden mixing:
rms(total) = 0.27100E-03 rms(broyden)= 0.27068E-03
rms(prec ) = 0.29550E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6057
8.5339 5.6850 3.1577 2.5487 2.0573 1.7014 1.7014 1.1867 1.1867 0.9340
0.9340 0.9419 0.9419 0.5312 0.5312 0.8151 0.8151 0.9374 0.9374 0.7123
0.7123 0.7826 0.7826 0.6713 0.4028
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14163.48849590
-Hartree energ DENC = -20520.71608470
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19569125
PAW double counting = 18927.62355151 -18783.15849623
entropy T*S EENTRO = 0.05022581
eigenvalues EBANDS = -2133.21329283
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48820369 eV
energy without entropy = -383.53842950 energy(sigma->0) = -383.50494563
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.2253371E-04 (-0.1591647E-06)
number of electron 183.9999928 magnetization
augmentation part 6.1478812 magnetization
Broyden mixing:
rms(total) = 0.41437E-03 rms(broyden)= 0.41393E-03
rms(prec ) = 0.46737E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6295
8.5849 5.8172 3.2220 2.6453 2.1663 2.1663 1.5430 1.2994 1.2994 0.9322
0.9322 1.0437 1.0437 0.5312 0.5312 0.8225 0.8225 0.9689 0.9689 0.8746
0.8746 0.7983 0.7048 0.7048 0.6674 0.4028
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14163.48849590
-Hartree energ DENC = -20520.71723748
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19560792
PAW double counting = 18927.72025628 -18783.25519519
entropy T*S EENTRO = 0.05024421
eigenvalues EBANDS = -2133.21210347
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48822622 eV
energy without entropy = -383.53847043 energy(sigma->0) = -383.50497429
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) :-0.5234105E-04 (-0.2646652E-06)
number of electron 183.9999928 magnetization
augmentation part 6.1478626 magnetization
Broyden mixing:
rms(total) = 0.28320E-03 rms(broyden)= 0.28086E-03
rms(prec ) = 0.31694E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6314
8.6868 6.0850 3.3401 2.4470 2.3026 2.3026 1.5015 1.5015 1.2704 1.2704
0.9326 0.9326 0.9678 0.9678 0.5312 0.5312 1.0123 1.0123 0.8121 0.8121
0.8564 0.7194 0.7194 0.7389 0.7389 0.6528 0.4028
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14163.48849590
-Hartree energ DENC = -20520.72972776
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19571259
PAW double counting = 18927.90389421 -18783.43887246
entropy T*S EENTRO = 0.05021357
eigenvalues EBANDS = -2133.19970020
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48827857 eV
energy without entropy = -383.53849214 energy(sigma->0) = -383.50501642
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1031973E-04 (-0.7360738E-07)
number of electron 183.9999928 magnetization
augmentation part 6.1478617 magnetization
Broyden mixing:
rms(total) = 0.27124E-03 rms(broyden)= 0.27114E-03
rms(prec ) = 0.30399E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6117
8.7040 6.1059 3.4896 2.3923 2.3923 1.9607 1.7336 1.7336 1.2288 1.2288
0.9338 0.9338 0.9806 0.9806 0.5312 0.5312 0.9770 0.9770 0.8093 0.8093
0.8508 0.8508 0.7011 0.7011 0.7607 0.7607 0.6665 0.4028
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14163.48849590
-Hartree energ DENC = -20520.73282369
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19571812
PAW double counting = 18927.93968642 -18783.47468783
entropy T*S EENTRO = 0.05021474
eigenvalues EBANDS = -2133.19659813
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48828888 eV
energy without entropy = -383.53850362 energy(sigma->0) = -383.50502713
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.4852713E-05 (-0.2744849E-07)
number of electron 183.9999928 magnetization
augmentation part 6.1478617 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14163.48849590
-Hartree energ DENC = -20520.73466137
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19572737
PAW double counting = 18927.90108311 -18783.43607976
entropy T*S EENTRO = 0.05022023
eigenvalues EBANDS = -2133.19478481
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48829374 eV
energy without entropy = -383.53851397 energy(sigma->0) = -383.50503381
--------------------------------------------------------------------------------------------------------
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 -57.5865 2 -57.4344 3 -57.9793 4 -57.6595 5 -57.5381
6 -58.0313 7 -93.0831 8 -93.5227 9 -93.0266 10 -92.7646
11 -92.7722 12 -93.1655 13 -93.5859 14 -93.1349 15 -92.8129
16 -92.8104 17 -79.3818 18 -79.7038 19 -80.4332 20 -80.2410
21 -79.5082 22 -79.8321 23 -80.4938 24 -80.3036 25 -71.9753
26 -72.2194 27 -72.2365 28 -71.9333 29 -72.1977 30 -72.3198
31 -41.7140 32 -41.6219 33 -43.4705 34 -41.2315 35 -41.1863
36 -41.2835 37 -41.7759 38 -41.8111 39 -41.7438 40 -44.7646
41 -44.6958 42 -39.7313 43 -39.7427 44 -39.6721 45 -39.7644
46 -39.7191 47 -39.8007 48 -42.9499 49 -42.9021 50 -42.9045
51 -42.9412 52 -41.7839 53 -41.6806 54 -43.5172 55 -41.3701
56 -41.3103 57 -41.4606 58 -41.8212 59 -41.8542 60 -41.7892
61 -44.7752 62 -44.8107 63 -39.8731 64 -39.8452 65 -39.8613
66 -39.7846 67 -39.7428 68 -39.7692 69 -42.8685 70 -42.9640
71 -43.1194 72 -42.9994
E-fermi : -5.1925 XC(G=0): -1.0354 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0547 2.00000
2 -25.0104 2.00000
3 -24.5298 2.00000
4 -24.4577 2.00000
5 -24.1594 2.00000
6 -24.0618 2.00000
7 -23.6514 2.00000
8 -23.5466 2.00000
9 -20.5298 2.00000
10 -20.5094 2.00000
11 -20.3355 2.00000
12 -20.3280 2.00000
13 -19.5299 2.00000
14 -19.5285 2.00000
15 -17.2962 2.00000
16 -17.2400 2.00000
17 -16.8071 2.00000
18 -16.7198 2.00000
19 -16.3983 2.00000
20 -16.2920 2.00000
21 -13.7223 2.00000
22 -13.5934 2.00000
23 -13.3831 2.00000
24 -13.2287 2.00000
25 -12.8073 2.00000
26 -12.7430 2.00000
27 -12.5546 2.00000
28 -12.5025 2.00000
29 -12.2654 2.00000
30 -12.1325 2.00000
31 -11.7113 2.00000
32 -11.6162 2.00000
33 -11.4557 2.00000
34 -11.3639 2.00000
35 -11.3310 2.00000
36 -11.2851 2.00000
37 -10.5609 2.00000
38 -10.5290 2.00000
39 -10.2582 2.00000
40 -10.1860 2.00000
41 -10.0039 2.00000
42 -9.9399 2.00000
43 -9.8454 2.00000
44 -9.7939 2.00000
45 -9.6398 2.00000
46 -9.6285 2.00000
47 -9.5693 2.00000
48 -9.4817 2.00000
49 -9.4458 2.00000
50 -9.3734 2.00000
51 -9.2714 2.00000
52 -9.1874 2.00000
53 -9.1497 2.00000
54 -9.0875 2.00000
55 -9.0681 2.00000
56 -8.9509 2.00000
57 -8.7956 2.00000
58 -8.7176 2.00000
59 -8.6358 2.00000
60 -8.6332 2.00000
61 -8.4851 2.00000
62 -8.4460 2.00000
63 -8.2330 2.00000
64 -8.1941 2.00000
65 -8.0986 2.00000
66 -8.0631 2.00000
67 -7.9255 2.00000
68 -7.9152 2.00000
69 -7.8512 2.00000
70 -7.8053 2.00000
71 -7.5308 2.00000
72 -7.4747 2.00000
73 -7.4440 2.00000
74 -7.3607 2.00000
75 -7.1857 2.00000
76 -7.1024 2.00000
77 -7.0753 2.00000
78 -7.0359 2.00000
79 -6.8797 2.00000
80 -6.8329 2.00000
81 -6.7685 2.00000
82 -6.7287 2.00000
83 -6.6845 2.00000
84 -6.5718 2.00000
85 -6.0976 2.00000
86 -6.0361 2.00000
87 -5.9578 2.00000
88 -5.8895 2.00001
89 -5.4099 2.06393
90 -5.3932 2.05099
91 -5.3542 1.98448
92 -5.3272 1.90060
93 -0.8342 -0.00000
94 -0.7652 -0.00000
95 -0.3785 -0.00000
96 -0.3240 -0.00000
97 -0.1996 -0.00000
98 -0.1141 -0.00000
99 -0.0498 -0.00000
100 -0.0318 -0.00000
101 0.1478 0.00000
102 0.2460 0.00000
103 0.2851 0.00000
104 0.3341 0.00000
105 0.3856 0.00000
106 0.4031 0.00000
107 0.5235 0.00000
108 0.5248 0.00000
109 0.5488 0.00000
110 0.6065 0.00000
111 0.6389 0.00000
112 0.6629 0.00000
113 0.6784 0.00000
114 0.6985 0.00000
115 0.7498 0.00000
116 0.7758 0.00000
117 0.8051 0.00000
118 0.8180 0.00000
119 0.8386 0.00000
120 0.8517 0.00000
121 0.9078 0.00000
122 0.9217 0.00000
123 0.9327 0.00000
124 1.0487 0.00000
125 1.0612 0.00000
126 1.0822 0.00000
127 1.0915 0.00000
128 1.1170 0.00000
129 1.1669 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.180 13.537 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.537 18.000 0.002 0.004 -0.001 -0.006 -0.013 0.005
0.001 0.002 -4.316 0.001 -0.003 8.446 -0.003 0.005
0.003 0.004 0.001 -4.314 0.001 -0.003 8.441 -0.002
-0.001 -0.001 -0.003 0.001 -4.310 0.005 -0.002 8.435
-0.004 -0.006 8.446 -0.003 0.005 -18.662 0.005 -0.009
-0.010 -0.013 -0.003 8.441 -0.002 0.005 -18.654 0.003
0.004 0.005 0.005 -0.002 8.435 -0.009 0.003 -18.640
total augmentation occupancy for first ion, spin component: 1
7.268 -3.082 0.104 0.201 -0.038 0.016 0.031 -0.006
-3.082 1.334 -0.079 -0.159 0.037 -0.009 -0.017 0.004
0.104 -0.079 1.593 0.000 -0.006 0.137 -0.003 0.005
0.201 -0.159 0.000 1.588 0.001 -0.003 0.131 -0.002
-0.038 0.037 -0.006 0.001 1.603 0.005 -0.002 0.124
0.016 -0.009 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 4987.74993 3842.35851 5333.36744 624.19060 -444.37006 1340.13401
Hartree 6977.40920 5966.43393 7576.90684 530.62724 -379.03935 1300.19458
E(xc) -723.84851 -724.06890 -723.92210 0.23756 -0.28600 -0.13082
Local -13955.93420-11796.66907-14879.36609 -1149.03989 803.23973 -2643.75977
n-local -65.50344 -62.66223 -64.80916 0.05290 0.13506 -1.37723
augment 10.96517 10.14978 10.11529 -0.29741 1.40887 -0.03161
Kinetic 2746.27960 2740.16508 2723.67784 -5.70805 18.79802 5.26473
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.1195003 -11.5301532 -11.2671908 0.0629599 -0.1137214 0.2938793
in kB -1.8014704 -2.0525945 -2.0057820 0.0112081 -0.0202446 0.0523163
external PRESSURE = -1.9532823 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
-----------------------------------------------------------------------------------------------
0.953E+02 -.316E+02 -.106E+03 -.942E+02 0.302E+02 0.103E+03 -.119E+01 0.139E+01 0.327E+01 -.322E-03 -.134E-04 0.376E-05
0.557E+02 0.183E+03 0.243E+02 -.553E+02 -.180E+03 -.239E+02 -.363E+00 -.300E+01 -.382E+00 -.254E-03 -.235E-03 -.163E-03
0.152E+03 0.111E+03 0.252E+02 -.151E+03 -.109E+03 -.250E+02 -.176E+01 -.254E+01 -.250E+00 -.186E-03 0.327E-06 -.126E-04
-.130E+03 -.287E+02 -.102E+03 0.127E+03 0.289E+02 0.996E+02 0.258E+01 -.201E+00 0.266E+01 0.130E-03 -.256E-03 0.437E-04
0.794E+02 -.566E+02 -.958E+02 -.765E+02 0.562E+02 0.947E+02 -.282E+01 0.362E+00 0.117E+01 0.828E-03 -.307E-03 0.431E-03
0.551E+02 -.148E+03 -.607E+02 -.529E+02 0.146E+03 0.594E+02 -.216E+01 0.169E+01 0.134E+01 0.216E-03 -.541E-05 0.154E-03
0.793E+02 0.542E+02 -.320E+01 -.819E+02 -.561E+02 0.162E+01 0.267E+01 0.199E+01 0.166E+01 -.378E-03 -.847E-04 -.139E-03
0.115E+03 0.231E+02 -.203E+02 -.115E+03 -.259E+02 0.220E+02 0.131E+00 0.282E+01 -.169E+01 -.237E-03 0.419E-04 0.256E-04
-.258E+02 -.161E+03 0.237E+02 0.272E+02 0.163E+03 -.250E+02 -.133E+01 -.235E+01 0.128E+01 -.103E-02 0.582E-03 -.308E-03
-.554E+02 0.979E+02 0.764E+02 0.569E+02 -.986E+02 -.770E+02 -.150E+01 0.706E+00 0.703E+00 0.684E-03 -.130E-02 -.369E-03
0.129E+02 0.162E+03 -.762E+02 -.132E+02 -.164E+03 0.775E+02 0.255E+00 0.223E+01 -.129E+01 -.125E-03 -.105E-02 0.511E-03
-.357E+02 -.503E+02 -.480E+02 0.337E+02 0.530E+02 0.486E+02 0.186E+01 -.260E+01 -.734E+00 0.441E-03 -.481E-03 0.858E-04
-.386E+02 -.886E+02 -.545E+02 0.366E+02 0.881E+02 0.571E+02 0.195E+01 0.493E+00 -.257E+01 0.250E-03 -.605E-04 0.482E-04
-.204E+03 0.103E+03 0.494E+02 0.206E+03 -.105E+03 -.510E+02 -.220E+01 0.216E+01 0.152E+01 -.483E-03 -.109E-02 0.322E-03
0.539E+02 0.988E+02 0.864E+02 -.559E+02 -.989E+02 -.880E+02 0.205E+01 0.157E+00 0.146E+01 0.136E-02 -.556E-03 0.399E-03
0.786E+02 0.111E+03 -.980E+02 -.799E+02 -.111E+03 0.100E+03 0.115E+01 0.129E+00 -.234E+01 0.120E-02 -.948E-04 -.173E-03
-.876E+02 -.525E+02 0.265E+03 0.123E+03 0.467E+02 -.276E+03 -.353E+02 0.570E+01 0.118E+02 -.366E-03 -.954E-04 -.416E-03
0.725E+02 -.589E+02 -.988E+02 -.799E+02 0.562E+02 0.116E+03 0.713E+01 0.255E+01 -.169E+02 -.113E-02 0.621E-04 -.315E-03
0.621E+02 -.114E+03 0.242E+03 -.281E+02 0.105E+03 -.241E+03 -.340E+02 0.866E+01 -.136E+01 -.242E-03 -.848E-04 -.162E-03
0.230E+03 -.229E+03 -.558E+02 -.214E+03 0.263E+03 0.485E+02 -.162E+02 -.336E+02 0.724E+01 -.264E-03 0.611E-04 0.127E-03
-.149E+02 0.182E+02 0.286E+03 -.344E+01 -.456E+02 -.303E+03 0.184E+02 0.275E+02 0.171E+02 0.862E-03 -.548E-03 0.507E-04
-.208E+03 0.466E+02 -.802E+02 0.214E+03 -.449E+02 0.944E+02 -.641E+01 -.187E+01 -.141E+02 0.118E-04 -.163E-02 0.227E-03
-.895E+02 -.113E+03 0.251E+03 0.807E+02 0.793E+02 -.256E+03 0.882E+01 0.335E+02 0.541E+01 0.352E-03 -.232E-03 -.809E-04
-.305E+03 -.174E+03 -.276E+02 0.331E+03 0.160E+03 0.383E+01 -.265E+02 0.134E+02 0.236E+02 0.163E-03 -.206E-03 -.584E-04
-.103E+02 0.495E+02 -.104E+02 0.101E+02 -.508E+02 0.112E+02 0.134E+00 0.135E+01 -.827E+00 -.621E-03 -.702E-03 -.102E-03
0.939E+02 0.424E+02 -.202E+03 -.925E+02 -.580E+02 0.206E+03 -.117E+01 0.157E+02 -.362E+01 -.252E-03 -.224E-04 0.627E-03
-.276E+01 -.124E+03 0.729E+02 -.118E+02 0.125E+03 -.795E+02 0.146E+02 -.892E+00 0.669E+01 0.174E-02 -.121E-03 0.304E-03
-.362E+02 0.125E+03 0.108E+01 0.352E+02 -.126E+03 -.707E+00 0.964E+00 0.548E+00 -.214E+00 0.764E-03 -.833E-03 0.388E-03
-.677E+02 0.771E+02 -.209E+03 0.554E+02 -.819E+02 0.214E+03 0.124E+02 0.517E+01 -.473E+01 -.155E-03 -.385E-03 -.557E-03
-.688E+02 0.181E+03 0.994E+02 0.546E+02 -.182E+03 -.105E+03 0.139E+02 0.904E+00 0.593E+01 -.932E-04 0.427E-03 0.356E-03
0.435E+02 0.270E+02 -.722E+02 -.451E+02 -.297E+02 0.765E+02 0.164E+01 0.264E+01 -.425E+01 -.840E-04 0.336E-05 0.179E-04
0.818E+01 -.741E+02 -.422E+02 -.702E+01 0.790E+02 0.439E+02 -.114E+01 -.487E+01 -.175E+01 -.843E-04 0.638E-05 0.136E-04
0.443E+02 -.504E+02 0.758E+02 -.505E+02 0.542E+02 -.797E+02 0.612E+01 -.380E+01 0.381E+01 -.560E-04 -.111E-05 -.612E-04
0.265E+02 0.631E+02 -.497E+02 -.273E+02 -.654E+02 0.545E+02 0.767E+00 0.232E+01 -.481E+01 -.650E-04 -.696E-04 -.151E-04
-.365E+02 0.604E+02 0.333E+02 0.411E+02 -.623E+02 -.353E+02 -.464E+01 0.193E+01 0.198E+01 -.384E-04 -.912E-04 -.625E-04
0.492E+02 0.580E+02 0.410E+02 -.530E+02 -.596E+02 -.443E+02 0.385E+01 0.165E+01 0.329E+01 -.413E-04 -.500E-04 -.393E-04
0.713E+02 0.137E+02 0.471E+02 -.752E+02 -.131E+02 -.508E+02 0.386E+01 -.599E+00 0.368E+01 -.491E-04 0.639E-06 -.177E-04
0.567E+02 0.400E+02 -.474E+02 -.590E+02 -.418E+02 0.519E+02 0.232E+01 0.174E+01 -.450E+01 -.559E-04 -.117E-05 0.288E-04
0.318E+01 0.680E+02 0.275E+02 0.229E-01 -.720E+02 -.292E+02 -.319E+01 0.400E+01 0.174E+01 -.292E-04 -.181E-04 -.193E-04
0.646E+02 -.606E+02 0.926E+02 -.692E+02 0.646E+02 -.982E+02 0.464E+01 -.403E+01 0.561E+01 -.370E-04 -.852E-05 -.330E-04
0.113E+03 0.147E+01 -.436E+02 -.121E+03 -.347E+01 0.469E+02 0.742E+01 0.199E+01 -.322E+01 0.583E-05 0.155E-04 0.859E-05
-.121E+02 -.353E+02 0.483E+02 0.132E+02 0.362E+02 -.512E+02 -.106E+01 -.904E+00 0.284E+01 -.145E-03 0.933E-04 -.217E-03
0.794E+01 -.625E+02 -.278E+02 -.802E+01 0.649E+02 0.298E+02 0.799E-01 -.243E+01 -.192E+01 -.145E-03 0.187E-03 0.704E-04
-.147E+02 0.403E+02 -.845E+01 0.162E+02 -.424E+02 0.101E+02 -.153E+01 0.208E+01 -.161E+01 0.343E-03 -.359E-03 0.130E-03
-.720E+01 0.242E+02 0.557E+02 0.727E+01 -.251E+02 -.587E+02 -.102E+00 0.826E+00 0.298E+01 0.113E-03 -.254E-03 -.299E-03
0.255E+02 0.598E+02 -.155E+01 -.275E+02 -.619E+02 0.285E+00 0.194E+01 0.205E+01 0.125E+01 -.799E-04 -.223E-03 -.202E-04
-.174E+02 0.436E+02 -.314E+02 0.199E+02 -.450E+02 0.326E+02 -.247E+01 0.146E+01 -.123E+01 0.144E-03 -.227E-03 0.153E-03
0.860E+02 -.189E+02 -.253E+02 -.930E+02 0.212E+02 0.241E+02 0.681E+01 -.225E+01 0.121E+01 -.300E-03 0.690E-04 0.591E-04
-.181E+02 -.443E+02 -.778E+02 0.214E+02 0.485E+02 0.824E+02 -.328E+01 -.428E+01 -.464E+01 0.914E-04 0.142E-03 0.280E-03
-.473E+02 -.357E+02 0.647E+02 0.527E+02 0.377E+02 -.692E+02 -.534E+01 -.190E+01 0.449E+01 0.648E-03 0.176E-03 -.407E-03
0.255E+00 -.567E+02 -.594E+02 0.445E+00 0.600E+02 0.657E+02 -.682E+00 -.332E+01 -.631E+01 0.250E-03 0.332E-03 0.588E-03
-.204E+02 -.104E+02 -.855E+02 0.199E+02 0.105E+02 0.908E+02 0.596E+00 -.844E-01 -.523E+01 0.224E-04 -.589E-04 0.291E-04
-.937E+02 0.156E+02 -.734E+01 0.986E+02 -.174E+02 0.651E+01 -.491E+01 0.173E+01 0.844E+00 -.267E-06 -.701E-04 -.193E-05
-.379E+02 -.605E+02 0.764E+02 0.410E+02 0.670E+02 -.794E+02 -.322E+01 -.657E+01 0.310E+01 0.842E-04 -.880E-04 -.265E-05
0.135E+02 -.609E+01 -.819E+02 -.135E+02 0.531E+01 0.872E+02 -.343E-01 0.769E+00 -.533E+01 0.149E-03 -.106E-03 0.116E-03
0.428E+02 0.271E+02 0.355E+01 -.460E+02 -.310E+02 -.571E+01 0.308E+01 0.389E+01 0.220E+01 0.311E-03 -.147E-03 0.168E-03
0.425E+02 -.638E+02 -.872E+01 -.449E+02 0.686E+02 0.771E+01 0.234E+01 -.474E+01 0.101E+01 0.169E-03 0.315E-04 0.108E-03
0.116E+02 -.817E+02 0.140E+02 -.118E+02 0.866E+02 -.162E+02 0.206E+00 -.494E+01 0.211E+01 0.431E-04 -.303E-04 0.426E-04
0.423E+01 -.354E+02 -.733E+02 -.397E+01 0.360E+02 0.787E+02 -.257E+00 -.566E+00 -.532E+01 0.410E-04 -.656E-05 0.305E-04
0.621E+02 -.143E+02 -.511E+00 -.669E+02 0.120E+02 -.558E+00 0.475E+01 0.233E+01 0.105E+01 0.924E-04 0.208E-04 0.466E-04
-.325E+02 -.886E+02 0.870E+02 0.342E+02 0.947E+02 -.920E+02 -.174E+01 -.623E+01 0.504E+01 0.418E-04 -.413E-04 -.226E-04
-.361E+02 -.903E+02 -.722E+02 0.364E+02 0.966E+02 0.783E+02 -.267E+00 -.611E+01 -.586E+01 0.908E-05 -.972E-04 -.525E-04
-.460E+02 0.151E+02 0.513E+02 0.467E+02 -.152E+02 -.542E+02 -.688E+00 0.171E+00 0.297E+01 -.771E-04 -.194E-03 0.142E-03
-.710E+02 0.260E+02 -.191E+02 0.734E+02 -.269E+02 0.209E+02 -.244E+01 0.854E+00 -.171E+01 -.223E-03 -.117E-03 -.928E-05
0.374E+02 0.434E+02 -.628E+00 -.401E+02 -.447E+02 0.165E+01 0.265E+01 0.131E+01 -.102E+01 0.388E-03 0.128E-05 0.130E-04
0.691E+01 0.835E+00 0.519E+02 -.745E+01 0.940E+00 -.543E+02 0.532E+00 -.180E+01 0.247E+01 0.265E-03 -.234E-03 0.203E-03
0.377E+02 -.227E+01 -.277E+02 -.400E+02 0.419E+01 0.279E+02 0.235E+01 -.194E+01 -.252E+00 0.404E-03 -.200E-03 0.383E-04
0.180E+02 0.570E+02 -.249E+02 -.190E+02 -.597E+02 0.253E+02 0.105E+01 0.283E+01 -.406E+00 0.272E-03 0.182E-03 -.102E-03
-.259E+02 -.573E+02 -.560E+02 0.269E+02 0.636E+02 0.576E+02 -.108E+01 -.669E+01 -.174E+01 -.415E-04 -.414E-03 -.187E-03
-.752E+02 0.572E+02 -.460E+02 0.809E+02 -.613E+02 0.477E+02 -.564E+01 0.416E+01 -.163E+01 -.295E-03 0.179E-03 -.225E-03
-.703E+02 0.112E+02 0.653E+02 0.759E+02 -.953E+01 -.705E+02 -.530E+01 -.160E+01 0.493E+01 -.438E-03 -.518E-04 0.478E-03
-.338E+02 0.837E+02 -.317E+02 0.356E+02 -.890E+02 0.358E+02 -.184E+01 0.543E+01 -.416E+01 -.164E-03 0.576E-03 -.281E-03
-----------------------------------------------------------------------------------------------
0.378E+02 -.586E+02 -.335E+02 -.149E-12 0.227E-12 -.711E-14 -.378E+02 0.586E+02 0.335E+02 0.429E-02 -.104E-01 0.194E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.24776 10.56223 4.70484 -0.047120 -0.001963 -0.002180
7.78511 7.94473 3.99627 -0.017119 -0.044879 -0.030309
3.88599 9.14509 3.22888 -0.025988 0.003590 -0.008587
19.61253 12.77260 7.47562 0.026552 0.002411 0.016593
16.72764 11.59565 7.56920 0.090728 -0.082052 0.018736
18.07870 15.50212 7.46186 0.019048 -0.015815 -0.003381
7.85308 9.80619 4.07821 0.158628 0.072260 0.088135
4.84262 10.73267 3.49699 -0.000353 0.015950 0.005909
10.59610 10.81590 5.23261 0.115668 0.003681 -0.020509
13.24418 9.50197 5.19552 0.027052 -0.051629 0.037625
11.02746 8.46154 7.09322 0.001682 0.011241 0.007601
18.42122 11.48894 6.79005 -0.122097 0.104025 -0.100897
19.52147 14.50325 6.79813 -0.053069 -0.029246 -0.007730
19.30572 8.43186 6.71748 -0.036800 -0.101753 -0.110666
17.34203 6.40645 5.65159 0.066391 0.030703 -0.139011
17.19248 7.30646 8.57517 -0.066649 -0.116217 -0.112891
8.21729 10.42187 2.58670 0.122499 -0.057406 0.114956
9.06017 10.23858 5.13343 -0.297238 -0.115091 -0.121952
5.56939 11.25827 2.08203 0.007718 -0.010362 0.032696
3.78778 11.95179 3.92782 0.036504 -0.011527 -0.029739
18.26116 11.66002 5.14883 0.123921 0.135690 -0.032175
19.02408 9.99739 7.12831 0.020136 -0.082864 0.042919
19.41636 14.26516 5.14249 0.020120 0.156241 -0.095760
20.93625 15.34925 7.04367 0.004800 -0.185369 -0.193276
11.63324 9.55021 5.85277 -0.050409 -0.006448 -0.007306
10.14388 9.21006 8.37383 0.204233 0.037124 0.078312
13.85548 11.11586 5.23729 0.031581 0.019072 0.093568
17.93724 7.38919 6.97551 -0.007911 0.065085 0.163291
18.25670 7.69306 9.86163 0.066921 0.409431 0.199291
18.37267 5.14294 5.06339 -0.324080 -0.131074 0.444915
5.89704 10.00166 5.58830 0.003949 -0.013868 -0.000243
6.48407 11.58055 5.05933 0.022034 0.025538 -0.003594
7.46901 10.87328 2.15088 -0.122631 0.056076 -0.091358
7.62090 7.48039 4.97969 0.006667 0.014937 0.010365
8.73295 7.55731 3.59261 0.000150 -0.013641 0.009737
6.98048 7.61570 3.31915 0.019769 -0.004864 0.021995
3.09423 9.27947 2.47549 -0.000871 -0.000838 0.003473
3.41070 8.79992 4.16084 -0.000374 -0.000079 -0.001849
4.54442 8.33666 2.87762 0.014446 0.007648 0.000352
5.00803 11.72127 1.44105 -0.012643 0.018705 -0.025327
2.93272 11.69133 4.29988 -0.054192 -0.001157 0.020764
11.10061 11.23061 3.89510 -0.009541 0.004145 -0.013776
10.55478 11.98071 6.16196 0.004432 0.018745 0.018881
13.99354 8.47900 5.99134 0.014048 -0.004567 0.010758
13.29667 9.10856 3.75774 -0.027057 -0.009464 -0.050400
10.08716 7.47703 6.48786 -0.012751 -0.018016 -0.011061
12.21319 7.77660 7.67918 0.002068 0.009018 0.002323
9.19984 9.53609 8.19833 -0.163287 0.037857 -0.034334
10.61526 9.83633 9.02712 -0.029381 -0.075217 -0.068449
14.61484 11.37639 4.61354 0.061805 0.039060 -0.075156
13.96453 11.57895 6.13775 0.018517 0.016914 -0.006428
19.48038 12.79930 8.57087 0.051652 0.026092 0.017129
20.64163 12.41423 7.28933 -0.040533 -0.006614 0.012805
18.66883 12.47981 4.78917 -0.075453 -0.133702 0.092527
16.74501 11.44234 8.65811 0.007347 -0.007263 0.001109
16.10368 10.80855 7.12169 -0.087176 -0.009230 0.031506
16.25717 12.56532 7.36247 -0.057580 0.088200 -0.007808
18.04835 16.51226 7.02581 0.007314 0.004286 -0.022654
18.14650 15.61418 8.55533 0.004824 -0.000137 0.019341
17.11464 15.01747 7.24436 0.028792 -0.012339 -0.017583
19.62356 15.02085 4.56446 -0.031308 -0.124594 0.098426
20.93805 16.03909 7.71660 0.001474 0.203129 0.190843
19.63967 8.32460 5.26125 0.021165 0.010234 0.040786
20.47806 8.01803 7.53767 0.015734 -0.029235 0.010801
16.09024 5.78104 6.15765 -0.035781 -0.037167 -0.001063
17.09746 7.27397 4.46281 -0.007967 -0.025988 0.018661
16.05434 8.27160 8.69186 0.061883 -0.021751 -0.046098
16.69241 5.90611 8.75828 0.051454 0.084956 -0.040220
18.42609 8.67454 10.10643 -0.019368 -0.401418 -0.071079
19.06084 7.11098 10.08051 0.016716 0.051251 0.003450
19.10325 5.36419 4.40495 0.298483 0.083809 -0.269334
18.64941 4.36848 5.66938 -0.042171 0.127745 -0.106393
-----------------------------------------------------------------------------------
total drift: 0.003350 -0.063892 0.007992
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.4882937375 eV
energy without entropy= -383.5385139651 energy(sigma->0) = -383.50503381
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.494 0.013 2.179
2 0.672 1.505 0.017 2.195
3 0.672 1.504 0.017 2.193
4 0.672 1.493 0.013 2.178
5 0.673 1.508 0.017 2.198
6 0.671 1.503 0.017 2.192
7 0.667 0.958 0.331 1.956
8 0.672 0.959 0.317 1.949
9 0.678 0.964 0.269 1.911
10 0.680 0.987 0.240 1.906
11 0.679 0.981 0.234 1.895
12 0.666 0.962 0.336 1.965
13 0.672 0.958 0.317 1.947
14 0.673 0.964 0.274 1.911
15 0.678 0.980 0.235 1.893
16 0.679 0.977 0.236 1.893
17 1.244 2.951 0.010 4.205
18 1.236 2.971 0.005 4.212
19 1.242 2.953 0.010 4.205
20 1.245 2.944 0.010 4.199
21 1.244 2.946 0.010 4.200
22 1.234 2.979 0.005 4.218
23 1.242 2.949 0.010 4.201
24 1.245 2.947 0.011 4.203
25 0.974 2.195 0.006 3.175
26 0.964 2.233 0.014 3.211
27 0.967 2.233 0.014 3.213
28 0.975 2.192 0.006 3.172
29 0.959 2.241 0.014 3.214
30 0.964 2.233 0.014 3.211
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.149 0.006 0.000 0.156
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 0.162
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 0.152 0.001 0.000 0.152
46 0.152 0.001 0.000 0.153
47 0.152 0.001 0.000 0.152
48 0.162 0.004 0.000 0.166
49 0.160 0.004 0.000 0.165
50 0.161 0.004 0.000 0.165
51 0.161 0.004 0.000 0.165
52 0.159 0.002 0.000 0.162
53 0.158 0.002 0.000 0.160
54 0.147 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 0.163
61 0.153 0.006 0.000 0.159
62 0.157 0.006 0.000 0.163
63 0.152 0.001 0.000 0.152
64 0.153 0.001 0.000 0.153
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 0.152
68 0.151 0.001 0.000 0.152
69 0.158 0.004 0.000 0.163
70 0.161 0.004 0.000 0.165
71 0.163 0.004 0.000 0.168
72 0.160 0.004 0.000 0.164
--------------------------------------------------
tot 33.11 55.77 3.03 91.91
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): 738.813
User time (sec): 649.044
System time (sec): 89.769
Elapsed time (sec): 738.548
Maximum memory used (kb): 1306348.
Average memory used (kb): N/A
Minor page faults: 377143
Major page faults: 0
Voluntary context switches: 13735