./iterations/neb0_image08_iter11_OUTCAR.out output for 3: 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
running
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 00:32:36
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.11 0.73 0.75 0.32
NPAR = 3
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.221 0.526 0.336- 31 1.10 32 1.10 8 1.86 7 1.89
2 0.273 0.396 0.287- 34 1.10 35 1.10 36 1.10 7 1.87
3 0.143 0.455 0.237- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.640 0.640 0.477- 53 1.10 52 1.10 12 1.85 13 1.86
5 0.546 0.584 0.484- 56 1.08 57 1.09 55 1.10 12 1.84
6 0.589 0.777 0.477- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.275 0.489 0.294- 17 1.65 18 1.65 2 1.87 1 1.89
8 0.174 0.534 0.254- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.366 0.538 0.370- 42 1.49 43 1.49 18 1.65 25 1.75
10 0.454 0.472 0.368- 45 1.47 44 1.50 25 1.73 27 1.75
11 0.381 0.421 0.495- 47 1.49 46 1.49 26 1.72 25 1.75
12 0.601 0.577 0.430- 22 1.64 21 1.66 5 1.84 4 1.85
13 0.637 0.727 0.432- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.630 0.423 0.426- 64 1.49 63 1.50 22 1.64 28 1.73
15 0.565 0.322 0.355- 65 1.49 66 1.49 30 1.73 28 1.75
16 0.560 0.368 0.550- 67 1.49 68 1.49 29 1.72 28 1.76
17 0.287 0.522 0.196- 33 0.98 7 1.65
18 0.315 0.509 0.365- 9 1.65 7 1.65
19 0.199 0.560 0.160- 40 0.97 8 1.68
20 0.139 0.595 0.281- 41 0.97 8 1.67
21 0.597 0.585 0.320- 54 0.98 12 1.66
22 0.620 0.501 0.453- 14 1.64 12 1.64
23 0.633 0.716 0.322- 61 0.97 13 1.68
24 0.685 0.768 0.448- 62 0.97 13 1.67
25 0.401 0.475 0.412- 10 1.73 9 1.75 11 1.75
26 0.352 0.459 0.580- 48 1.01 49 1.02 11 1.72
27 0.472 0.555 0.368- 51 1.01 50 1.01 10 1.75
28 0.585 0.371 0.444- 14 1.73 15 1.75 16 1.76
29 0.595 0.387 0.637- 69 1.02 70 1.02 16 1.72
30 0.600 0.259 0.318- 72 1.01 71 1.01 15 1.73
31 0.209 0.497 0.394- 1 1.10
32 0.229 0.577 0.360- 1 1.10
33 0.262 0.542 0.165- 17 0.98
34 0.268 0.373 0.352- 2 1.10
35 0.305 0.377 0.260- 2 1.10
36 0.246 0.379 0.242- 2 1.10
37 0.116 0.461 0.187- 3 1.10
38 0.127 0.437 0.299- 3 1.10
39 0.165 0.415 0.213- 3 1.10
40 0.180 0.583 0.117- 19 0.97
41 0.111 0.583 0.308- 20 0.97
42 0.383 0.558 0.280- 9 1.49
43 0.365 0.597 0.431- 9 1.49
44 0.480 0.422 0.423- 10 1.50
45 0.458 0.456 0.273- 10 1.47
46 0.349 0.372 0.454- 11 1.49
47 0.420 0.387 0.533- 11 1.49
48 0.320 0.475 0.569- 26 1.01
49 0.368 0.489 0.624- 26 1.02
50 0.499 0.568 0.331- 27 1.01
51 0.477 0.576 0.428- 27 1.01
52 0.635 0.641 0.550- 4 1.10
53 0.674 0.621 0.465- 4 1.10
54 0.610 0.627 0.298- 21 0.98
55 0.544 0.573 0.555- 5 1.10
56 0.528 0.544 0.453- 5 1.08
57 0.529 0.631 0.469- 5 1.09
58 0.589 0.828 0.448- 6 1.10
59 0.591 0.783 0.550- 6 1.10
60 0.557 0.753 0.462- 6 1.10
61 0.641 0.753 0.284- 23 0.97
62 0.685 0.803 0.493- 24 0.97
63 0.642 0.419 0.329- 14 1.50
64 0.669 0.403 0.480- 14 1.49
65 0.523 0.290 0.388- 15 1.49
66 0.557 0.365 0.276- 15 1.49
67 0.523 0.417 0.557- 16 1.49
68 0.543 0.299 0.562- 16 1.49
69 0.602 0.435 0.652- 29 1.02
70 0.622 0.358 0.650- 29 1.02
71 0.625 0.271 0.274- 30 1.01
72 0.610 0.222 0.359- 30 1.01
LATTYP: Found a simple orthorhombic cell.
ALAT = 15.0000000000
B/A-ratio = 1.3333333333
C/A-ratio = 2.0000000000
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, -15.0000000000)
A2 = ( 0.0000000000, 20.0000000000, 0.0000000000)
A3 = ( 30.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 9000.0000
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
position of ions in fractional coordinates (direct lattice)
0.220937970 0.525812340 0.335515480
0.272908120 0.395632540 0.286656740
0.142697190 0.454580700 0.236770530
0.639703870 0.640251450 0.477062870
0.546477450 0.584491120 0.483573180
0.589335520 0.777115380 0.477025100
0.274885240 0.488816480 0.293709150
0.174260920 0.534284500 0.254483310
0.366348420 0.538009200 0.369645300
0.453761210 0.471605000 0.368139160
0.380567650 0.420998750 0.494594000
0.601283290 0.576693770 0.430122760
0.636962330 0.726645210 0.432311810
0.630045940 0.423450840 0.425771890
0.565323790 0.321932520 0.355345330
0.560022280 0.368056940 0.550109850
0.287451830 0.521894340 0.195907330
0.314832840 0.509193490 0.364607930
0.198761010 0.560212450 0.160256030
0.138901550 0.595344840 0.281430340
0.596976570 0.584598240 0.320353330
0.619523070 0.501286620 0.453390080
0.632624490 0.715843410 0.321798660
0.684523090 0.768077260 0.447969750
0.400587600 0.474886450 0.411811900
0.351503460 0.458720500 0.579748900
0.472068100 0.554766630 0.368408150
0.584735630 0.371397040 0.443758570
0.595280730 0.386757480 0.636887940
0.600213490 0.259272390 0.317735140
0.209327140 0.497184630 0.393977930
0.228786100 0.576645400 0.359673980
0.261934890 0.542024690 0.165120860
0.267746690 0.372651200 0.352483800
0.304617330 0.376589580 0.259907110
0.246128110 0.378537320 0.241968740
0.116184250 0.460777320 0.186704980
0.127158130 0.436832420 0.298963840
0.165101030 0.414778390 0.213149070
0.180229640 0.583229820 0.117001290
0.110506220 0.583047550 0.307521800
0.382674260 0.557997100 0.279947030
0.365217960 0.596805350 0.430756500
0.479525960 0.422047710 0.422578240
0.457671750 0.455551880 0.272802410
0.349264900 0.371805250 0.453877060
0.420170330 0.386699840 0.533294190
0.319993960 0.475173080 0.568590320
0.367535890 0.489061540 0.623506940
0.498815320 0.567637360 0.331117350
0.477119240 0.576065490 0.428321200
0.635104840 0.641498630 0.550022400
0.673554940 0.621383820 0.464712520
0.609687800 0.626681680 0.297948480
0.543850680 0.572830780 0.555188050
0.528256950 0.543671200 0.453076080
0.529337170 0.631322290 0.468557240
0.588558900 0.827560070 0.447630910
0.591371550 0.782644930 0.549969560
0.557250650 0.752997790 0.461856540
0.640616970 0.753281060 0.283884950
0.684870950 0.803081780 0.492583750
0.641616650 0.418558880 0.328905280
0.669277060 0.403285210 0.480479360
0.523455060 0.290228520 0.388169820
0.557018980 0.365021240 0.275869260
0.522993670 0.417466680 0.557105110
0.542858620 0.298593560 0.562087780
0.601868870 0.435446210 0.652275890
0.622409780 0.357668490 0.650463930
0.624790450 0.270560830 0.273758720
0.609713570 0.221748490 0.359097350
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)
0.22093797 0.52581234 0.33551548
0.27290812 0.39563254 0.28665674
0.14269719 0.45458070 0.23677053
0.63970387 0.64025145 0.47706287
0.54647745 0.58449112 0.48357318
0.58933552 0.77711538 0.47702510
0.27488524 0.48881648 0.29370915
0.17426092 0.53428450 0.25448331
0.36634842 0.53800920 0.36964530
0.45376121 0.47160500 0.36813916
0.38056765 0.42099875 0.49459400
0.60128329 0.57669377 0.43012276
0.63696233 0.72664521 0.43231181
0.63004594 0.42345084 0.42577189
0.56532379 0.32193252 0.35534533
0.56002228 0.36805694 0.55010985
0.28745183 0.52189434 0.19590733
0.31483284 0.50919349 0.36460793
0.19876101 0.56021245 0.16025603
0.13890155 0.59534484 0.28143034
0.59697657 0.58459824 0.32035333
0.61952307 0.50128662 0.45339008
0.63262449 0.71584341 0.32179866
0.68452309 0.76807726 0.44796975
0.40058760 0.47488645 0.41181190
0.35150346 0.45872050 0.57974890
0.47206810 0.55476663 0.36840815
0.58473563 0.37139704 0.44375857
0.59528073 0.38675748 0.63688794
0.60021349 0.25927239 0.31773514
0.20932714 0.49718463 0.39397793
0.22878610 0.57664540 0.35967398
0.26193489 0.54202469 0.16512086
0.26774669 0.37265120 0.35248380
0.30461733 0.37658958 0.25990711
0.24612811 0.37853732 0.24196874
0.11618425 0.46077732 0.18670498
0.12715813 0.43683242 0.29896384
0.16510103 0.41477839 0.21314907
0.18022964 0.58322982 0.11700129
0.11050622 0.58304755 0.30752180
0.38267426 0.55799710 0.27994703
0.36521796 0.59680535 0.43075650
0.47952596 0.42204771 0.42257824
0.45767175 0.45555188 0.27280241
0.34926490 0.37180525 0.45387706
0.42017033 0.38669984 0.53329419
0.31999396 0.47517308 0.56859032
0.36753589 0.48906154 0.62350694
0.49881532 0.56763736 0.33111735
0.47711924 0.57606549 0.42832120
0.63510484 0.64149863 0.55002240
0.67355494 0.62138382 0.46471252
0.60968780 0.62668168 0.29794848
0.54385068 0.57283078 0.55518805
0.52825695 0.54367120 0.45307608
0.52933717 0.63132229 0.46855724
0.58855890 0.82756007 0.44763091
0.59137155 0.78264493 0.54996956
0.55725065 0.75299779 0.46185654
0.64061697 0.75328106 0.28388495
0.68487095 0.80308178 0.49258375
0.64161665 0.41855888 0.32890528
0.66927706 0.40328521 0.48047936
0.52345506 0.29022852 0.38816982
0.55701898 0.36502124 0.27586926
0.52299367 0.41746668 0.55710511
0.54285862 0.29859356 0.56208778
0.60186887 0.43544621 0.65227589
0.62240978 0.35766849 0.65046393
0.62479045 0.27056083 0.27375872
0.60971357 0.22174849 0.35909735
position of ions in cartesian coordinates (Angst):
6.62813910 10.51624680 5.03273220
8.18724360 7.91265080 4.29985110
4.28091570 9.09161400 3.55155795
19.19111610 12.80502900 7.15594305
16.39432350 11.68982240 7.25359770
17.68006560 15.54230760 7.15537650
8.24655720 9.77632960 4.40563725
5.22782760 10.68569000 3.81724965
10.99045260 10.76018400 5.54467950
13.61283630 9.43210000 5.52208740
11.41702950 8.41997500 7.41891000
18.03849870 11.53387540 6.45184140
19.10886990 14.53290420 6.48467715
18.90137820 8.46901680 6.38657835
16.95971370 6.43865040 5.33017995
16.80066840 7.36113880 8.25164775
8.62355490 10.43788680 2.93860995
9.44498520 10.18386980 5.46911895
5.96283030 11.20424900 2.40384045
4.16704650 11.90689680 4.22145510
17.90929710 11.69196480 4.80529995
18.58569210 10.02573240 6.80085120
18.97873470 14.31686820 4.82697990
20.53569270 15.36154520 6.71954625
12.01762800 9.49772900 6.17717850
10.54510380 9.17441000 8.69623350
14.16204300 11.09533260 5.52612225
17.54206890 7.42794080 6.65637855
17.85842190 7.73514960 9.55331910
18.00640470 5.18544780 4.76602710
6.27981420 9.94369260 5.90966895
6.86358300 11.53290800 5.39510970
7.85804670 10.84049380 2.47681290
8.03240070 7.45302400 5.28725700
9.13851990 7.53179160 3.89860665
7.38384330 7.57074640 3.62953110
3.48552750 9.21554640 2.80057470
3.81474390 8.73664840 4.48445760
4.95303090 8.29556780 3.19723605
5.40688920 11.66459640 1.75501935
3.31518660 11.66095100 4.61282700
11.48022780 11.15994200 4.19920545
10.95653880 11.93610700 6.46134750
14.38577880 8.44095420 6.33867360
13.73015250 9.11103760 4.09203615
10.47794700 7.43610500 6.80815590
12.60510990 7.73399680 7.99941285
9.59981880 9.50346160 8.52885480
11.02607670 9.78123080 9.35260410
14.96445960 11.35274720 4.96676025
14.31357720 11.52130980 6.42481800
19.05314520 12.82997260 8.25033600
20.20664820 12.42767640 6.97068780
18.29063400 12.53363360 4.46922720
16.31552040 11.45661560 8.32782075
15.84770850 10.87342400 6.79614120
15.88011510 12.62644580 7.02835860
17.65676700 16.55120140 6.71446365
17.74114650 15.65289860 8.24954340
16.71751950 15.05995580 6.92784810
19.21850910 15.06562120 4.25827425
20.54612850 16.06163560 7.38875625
19.24849950 8.37117760 4.93357920
20.07831180 8.06570420 7.20719040
15.70365180 5.80457040 5.82254730
16.71056940 7.30042480 4.13803890
15.68981010 8.34933360 8.35657665
16.28575860 5.97187120 8.43131670
18.05606610 8.70892420 9.78413835
18.67229340 7.15336980 9.75695895
18.74371350 5.41121660 4.10638080
18.29140710 4.43496980 5.38646025
--------------------------------------------------------------------------------------------------------
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 563006. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7974. 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 2385
Maximum index for augmentation-charges 1432 (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) : 0.1453945E+04 (-0.4426531E+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 = 15349.87130236
-Hartree energ DENC = -20861.20020703
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.75004384
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.04180245
eigenvalues EBANDS = -1105.28427196
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1453.94501695 eV
energy without entropy = 1453.98681940 energy(sigma->0) = 1453.95895110
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 426
total energy-change (2. order) :-0.1223223E+04 (-0.1147877E+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 = 15349.87130236
-Hartree energ DENC = -20861.20020703
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.75004384
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.06275920
eigenvalues EBANDS = -2328.61188267
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 230.72196789 eV
energy without entropy = 230.65920869 energy(sigma->0) = 230.70104815
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5911293E+03 (-0.5877061E+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 = 15349.87130236
-Hartree energ DENC = -20861.20020703
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.75004384
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03275460
eigenvalues EBANDS = -2919.71118541
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -360.40733945 eV
energy without entropy = -360.44009405 energy(sigma->0) = -360.41825765
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7240392E+02 (-0.7211454E+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 = 15349.87130236
-Hartree energ DENC = -20861.20020703
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.75004384
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03712865
eigenvalues EBANDS = -2992.11947967
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -432.81125965 eV
energy without entropy = -432.84838831 energy(sigma->0) = -432.82363587
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1640656E+01 (-0.1637851E+01)
number of electron 183.9999981 magnetization
augmentation part 8.2855558 magnetization
Broyden mixing:
rms(total) = 0.42740E+01 rms(broyden)= 0.42716E+01
rms(prec ) = 0.44336E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15349.87130236
-Hartree energ DENC = -20861.20020703
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.75004384
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03755287
eigenvalues EBANDS = -2993.76055944
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.45191521 eV
energy without entropy = -434.48946808 energy(sigma->0) = -434.46443284
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4593389E+02 (-0.1474373E+02)
number of electron 183.9999987 magnetization
augmentation part 6.3937471 magnetization
Broyden mixing:
rms(total) = 0.20887E+01 rms(broyden)= 0.20879E+01
rms(prec ) = 0.21270E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1543
1.1543
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15349.87130236
-Hartree energ DENC = -21289.71478412
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.97605408
PAW double counting = 10156.71296913 -10011.23392056
entropy T*S EENTRO = 0.04785153
eigenvalues EBANDS = -2539.41920623
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.51802821 eV
energy without entropy = -388.56587974 energy(sigma->0) = -388.53397872
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3473872E+01 (-0.1337500E+01)
number of electron 183.9999988 magnetization
augmentation part 6.1035711 magnetization
Broyden mixing:
rms(total) = 0.10431E+01 rms(broyden)= 0.10428E+01
rms(prec ) = 0.10684E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2887
1.2887 1.2887
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15349.87130236
-Hartree energ DENC = -21433.75549912
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 458.17001684
PAW double counting = 15116.12600716 -14971.38608427
entropy T*S EENTRO = 0.03632563
eigenvalues EBANDS = -2399.34793010
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.04415591 eV
energy without entropy = -385.08048154 energy(sigma->0) = -385.05626445
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.1429259E+01 (-0.2732443E+00)
number of electron 183.9999987 magnetization
augmentation part 6.1988091 magnetization
Broyden mixing:
rms(total) = 0.43602E+00 rms(broyden)= 0.43595E+00
rms(prec ) = 0.45488E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4653
2.2507 1.0726 1.0726
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15349.87130236
-Hartree energ DENC = -21508.25231175
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 462.13115471
PAW double counting = 17370.08026241 -17225.55985881
entropy T*S EENTRO = 0.03127323
eigenvalues EBANDS = -2327.15842475
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.61489700 eV
energy without entropy = -383.64617024 energy(sigma->0) = -383.62532141
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5438736E+00 (-0.1195836E+00)
number of electron 183.9999987 magnetization
augmentation part 6.1717158 magnetization
Broyden mixing:
rms(total) = 0.12299E+00 rms(broyden)= 0.12288E+00
rms(prec ) = 0.14185E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3347
2.2842 1.1380 0.9583 0.9583
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15349.87130236
-Hartree energ DENC = -21590.14686448
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.20982911
PAW double counting = 19046.72113345 -18902.50755547
entropy T*S EENTRO = 0.01744374
eigenvalues EBANDS = -2248.47801769
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.07102337 eV
energy without entropy = -383.08846711 energy(sigma->0) = -383.07683795
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.8922116E-01 (-0.1542700E-01)
number of electron 183.9999987 magnetization
augmentation part 6.1619226 magnetization
Broyden mixing:
rms(total) = 0.86447E-01 rms(broyden)= 0.86397E-01
rms(prec ) = 0.10391E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2939
2.2313 1.3456 1.0402 1.0402 0.8121
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15349.87130236
-Hartree energ DENC = -21610.00676535
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.73620123
PAW double counting = 19132.73151601 -18988.49090128
entropy T*S EENTRO = 0.04726798
eigenvalues EBANDS = -2229.11212876
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.98180221 eV
energy without entropy = -383.02907020 energy(sigma->0) = -382.99755821
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.1742291E-01 (-0.2212905E-01)
number of electron 183.9999988 magnetization
augmentation part 6.1611516 magnetization
Broyden mixing:
rms(total) = 0.69351E-01 rms(broyden)= 0.69252E-01
rms(prec ) = 0.83840E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1892
2.2699 1.3696 0.9629 0.9629 0.7851 0.7851
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15349.87130236
-Hartree energ DENC = -21625.67713723
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.99821115
PAW double counting = 19129.01157686 -18984.71504278
entropy T*S EENTRO = 0.04064745
eigenvalues EBANDS = -2213.73564270
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.96437930 eV
energy without entropy = -383.00502675 energy(sigma->0) = -382.97792845
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.2403629E-01 (-0.2441035E-02)
number of electron 183.9999987 magnetization
augmentation part 6.1585759 magnetization
Broyden mixing:
rms(total) = 0.59925E-01 rms(broyden)= 0.59896E-01
rms(prec ) = 0.74181E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1668
2.2338 1.4476 0.9927 0.9927 0.7812 0.8597 0.8597
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15349.87130236
-Hartree energ DENC = -21633.88132182
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18016087
PAW double counting = 19148.29982427 -19003.99203789
entropy T*S EENTRO = 0.05060690
eigenvalues EBANDS = -2205.71058330
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.94034301 eV
energy without entropy = -382.99094991 energy(sigma->0) = -382.95721198
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.2505773E-04 (-0.4153597E-02)
number of electron 183.9999987 magnetization
augmentation part 6.1547464 magnetization
Broyden mixing:
rms(total) = 0.96317E-01 rms(broyden)= 0.96050E-01
rms(prec ) = 0.11082E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2020
2.2712 2.2712 1.1493 1.1493 0.8767 0.8043 0.5468 0.5468
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15349.87130236
-Hartree energ DENC = -21641.71860617
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29682875
PAW double counting = 19135.83951607 -18991.51182083
entropy T*S EENTRO = 0.05491880
eigenvalues EBANDS = -2198.01416254
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.94031796 eV
energy without entropy = -382.99523675 energy(sigma->0) = -382.95862422
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.2112113E-01 (-0.1959389E-01)
number of electron 183.9999988 magnetization
augmentation part 6.1563088 magnetization
Broyden mixing:
rms(total) = 0.49481E-01 rms(broyden)= 0.49098E-01
rms(prec ) = 0.58197E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1901
2.5961 2.5961 1.0739 1.0739 0.9101 0.9101 0.5562 0.4970 0.4970
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15349.87130236
-Hartree energ DENC = -21660.87108053
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.58889196
PAW double counting = 19120.38544152 -18976.00906060
entropy T*S EENTRO = 0.05351608
eigenvalues EBANDS = -2179.17991321
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.91919682 eV
energy without entropy = -382.97271291 energy(sigma->0) = -382.93703552
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.1490636E-02 (-0.3638829E-02)
number of electron 183.9999987 magnetization
augmentation part 6.1533574 magnetization
Broyden mixing:
rms(total) = 0.38935E-01 rms(broyden)= 0.38762E-01
rms(prec ) = 0.46035E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1410
2.6637 2.6637 1.0950 1.0950 0.8749 0.8749 0.8646 0.4660 0.4660 0.3462
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15349.87130236
-Hartree energ DENC = -21670.81870854
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.72381305
PAW double counting = 19100.52815818 -18956.13120291
entropy T*S EENTRO = 0.04913853
eigenvalues EBANDS = -2169.38191246
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.91770619 eV
energy without entropy = -382.96684472 energy(sigma->0) = -382.93408570
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1012135E-02 (-0.1282937E-02)
number of electron 183.9999987 magnetization
augmentation part 6.1538594 magnetization
Broyden mixing:
rms(total) = 0.16125E-01 rms(broyden)= 0.15999E-01
rms(prec ) = 0.23420E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1926
3.3099 2.4949 1.1239 1.1239 1.0139 1.0139 0.8732 0.8732 0.4844 0.4844
0.3226
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15349.87130236
-Hartree energ DENC = -21675.71818326
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.77955374
PAW double counting = 19095.70200025 -18951.29971939
entropy T*S EENTRO = 0.05082452
eigenvalues EBANDS = -2164.54620215
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.91871832 eV
energy without entropy = -382.96954285 energy(sigma->0) = -382.93565983
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.9171110E-02 (-0.9011616E-03)
number of electron 183.9999987 magnetization
augmentation part 6.1514438 magnetization
Broyden mixing:
rms(total) = 0.32532E-01 rms(broyden)= 0.32475E-01
rms(prec ) = 0.37448E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2066
3.3940 2.5121 1.2782 1.2782 0.9837 0.9837 1.0526 0.8703 0.8703 0.4716
0.4716 0.3127
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15349.87130236
-Hartree energ DENC = -21686.53809237
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.90273338
PAW double counting = 19087.26151190 -18942.85186934
entropy T*S EENTRO = 0.05045386
eigenvalues EBANDS = -2153.86563483
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.92788943 eV
energy without entropy = -382.97834330 energy(sigma->0) = -382.94470739
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.7363870E-02 (-0.1034493E-02)
number of electron 183.9999987 magnetization
augmentation part 6.1515784 magnetization
Broyden mixing:
rms(total) = 0.87092E-02 rms(broyden)= 0.85523E-02
rms(prec ) = 0.12288E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2727
3.9418 2.4744 1.7770 1.3279 1.1016 1.1016 1.0333 0.8923 0.8212 0.8212
0.4708 0.4708 0.3116
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15349.87130236
-Hartree energ DENC = -21691.81648681
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.93016750
PAW double counting = 19079.50083026 -18935.09016713
entropy T*S EENTRO = 0.05075080
eigenvalues EBANDS = -2148.62335587
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.93525330 eV
energy without entropy = -382.98600410 energy(sigma->0) = -382.95217024
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1109760E-01 (-0.2651803E-03)
number of electron 183.9999987 magnetization
augmentation part 6.1522184 magnetization
Broyden mixing:
rms(total) = 0.14500E-01 rms(broyden)= 0.14464E-01
rms(prec ) = 0.16369E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3432
4.9220 2.5753 2.2904 1.2719 0.9851 0.9851 1.0521 1.0521 0.8092 0.8092
0.7961 0.4719 0.4719 0.3119
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15349.87130236
-Hartree energ DENC = -21698.45494185
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.95632854
PAW double counting = 19070.82948035 -18926.41429824
entropy T*S EENTRO = 0.05100453
eigenvalues EBANDS = -2142.02693218
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.94635091 eV
energy without entropy = -382.99735543 energy(sigma->0) = -382.96335242
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.4954144E-02 (-0.1518132E-03)
number of electron 183.9999987 magnetization
augmentation part 6.1518010 magnetization
Broyden mixing:
rms(total) = 0.56378E-02 rms(broyden)= 0.55719E-02
rms(prec ) = 0.68212E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3787
5.6870 2.6086 2.4493 1.1708 1.1272 1.1272 0.8913 0.8913 0.9236 0.9236
0.8121 0.8121 0.4720 0.4720 0.3119
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15349.87130236
-Hartree energ DENC = -21701.75031820
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.97150788
PAW double counting = 19067.26451370 -18922.84838652
entropy T*S EENTRO = 0.05049173
eigenvalues EBANDS = -2138.75212161
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.95130505 eV
energy without entropy = -383.00179679 energy(sigma->0) = -382.96813563
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.4399801E-02 (-0.7693078E-04)
number of electron 183.9999987 magnetization
augmentation part 6.1517411 magnetization
Broyden mixing:
rms(total) = 0.63514E-02 rms(broyden)= 0.63355E-02
rms(prec ) = 0.73507E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4287
5.8995 2.6641 2.6641 1.5144 1.5144 1.1545 0.9793 0.9793 0.8488 0.8774
0.8774 0.8155 0.8155 0.4719 0.4719 0.3119
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15349.87130236
-Hartree energ DENC = -21703.25812871
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.97547095
PAW double counting = 19069.89503383 -18925.47925981
entropy T*S EENTRO = 0.05073147
eigenvalues EBANDS = -2137.25256054
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.95570485 eV
energy without entropy = -383.00643632 energy(sigma->0) = -382.97261534
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.7081826E-02 (-0.6390773E-04)
number of electron 183.9999987 magnetization
augmentation part 6.1513186 magnetization
Broyden mixing:
rms(total) = 0.19598E-02 rms(broyden)= 0.19401E-02
rms(prec ) = 0.25107E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5077
6.8773 3.4066 2.3439 2.3439 1.2320 1.2320 0.9609 0.9609 0.8843 0.8843
0.8438 0.8438 0.7806 0.7806 0.4719 0.4719 0.3119
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15349.87130236
-Hartree energ DENC = -21704.27505867
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.96884494
PAW double counting = 19079.00403015 -18934.58887847
entropy T*S EENTRO = 0.05047886
eigenvalues EBANDS = -2136.23521145
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.96278668 eV
energy without entropy = -383.01326554 energy(sigma->0) = -382.97961297
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.3024685E-02 (-0.1885555E-04)
number of electron 183.9999987 magnetization
augmentation part 6.1513586 magnetization
Broyden mixing:
rms(total) = 0.16745E-02 rms(broyden)= 0.16731E-02
rms(prec ) = 0.19775E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4956
7.1551 3.3735 2.2010 2.2010 1.2374 1.2374 1.0958 1.0958 0.9145 0.8966
0.8966 0.8952 0.8952 0.7850 0.7850 0.4719 0.4719 0.3119
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15349.87130236
-Hartree energ DENC = -21704.77758460
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.96089780
PAW double counting = 19080.38349448 -18935.96756237
entropy T*S EENTRO = 0.05055647
eigenvalues EBANDS = -2135.72862110
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.96581136 eV
energy without entropy = -383.01636783 energy(sigma->0) = -382.98266352
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.8369146E-03 (-0.6281148E-05)
number of electron 183.9999987 magnetization
augmentation part 6.1514650 magnetization
Broyden mixing:
rms(total) = 0.19773E-02 rms(broyden)= 0.19718E-02
rms(prec ) = 0.22987E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5394
7.4743 3.8688 2.2942 2.2942 1.4690 1.4690 1.0810 1.0810 0.9563 0.9563
0.9034 0.9034 0.8012 0.8012 0.4719 0.4719 0.8949 0.7455 0.3119
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15349.87130236
-Hartree energ DENC = -21704.85536412
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.95861324
PAW double counting = 19078.67776478 -18934.26135608
entropy T*S EENTRO = 0.05054479
eigenvalues EBANDS = -2135.64985885
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.96664828 eV
energy without entropy = -383.01719306 energy(sigma->0) = -382.98349654
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 273
total energy-change (2. order) :-0.1524416E-02 (-0.7846240E-05)
number of electron 183.9999987 magnetization
augmentation part 6.1514267 magnetization
Broyden mixing:
rms(total) = 0.13945E-02 rms(broyden)= 0.13935E-02
rms(prec ) = 0.15733E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5651
7.7492 4.3544 2.4654 2.4654 1.4608 1.4608 1.1145 1.1145 0.8843 0.8843
0.8173 0.8173 0.4719 0.4719 0.9964 0.9964 0.8623 0.8017 0.8017 0.3119
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15349.87130236
-Hartree energ DENC = -21704.96530749
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.95545677
PAW double counting = 19078.93052266 -18934.51435751
entropy T*S EENTRO = 0.05056443
eigenvalues EBANDS = -2135.53805951
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.96817270 eV
energy without entropy = -383.01873713 energy(sigma->0) = -382.98502751
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.5293946E-03 (-0.2728723E-05)
number of electron 183.9999987 magnetization
augmentation part 6.1513960 magnetization
Broyden mixing:
rms(total) = 0.39876E-03 rms(broyden)= 0.39051E-03
rms(prec ) = 0.51938E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5991
8.0898 4.7052 2.5899 2.5899 1.4710 1.4710 1.2658 1.2658 0.4719 0.4719
1.1116 0.8206 0.8206 0.8793 0.8793 0.9673 0.9673 0.8294 0.8013 0.8013
0.3119
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15349.87130236
-Hartree energ DENC = -21705.03168332
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.95527440
PAW double counting = 19079.30117202 -18934.88510780
entropy T*S EENTRO = 0.05056619
eigenvalues EBANDS = -2135.47193153
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.96870209 eV
energy without entropy = -383.01926828 energy(sigma->0) = -382.98555749
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.3451724E-03 (-0.1146651E-05)
number of electron 183.9999987 magnetization
augmentation part 6.1513809 magnetization
Broyden mixing:
rms(total) = 0.44819E-03 rms(broyden)= 0.44686E-03
rms(prec ) = 0.52698E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6244
8.2659 5.1439 2.7099 2.5945 1.6636 1.3531 1.3531 1.2581 1.2581 0.4719
0.4719 0.8181 0.8181 0.9035 0.9035 1.0416 1.0416 0.8448 0.8448 0.8323
0.8323 0.3119
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15349.87130236
-Hartree energ DENC = -21705.07038634
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.95499273
PAW double counting = 19079.01376175 -18934.59766373
entropy T*S EENTRO = 0.05056587
eigenvalues EBANDS = -2135.43332551
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.96904726 eV
energy without entropy = -383.01961313 energy(sigma->0) = -382.98590255
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1770721E-03 (-0.4681924E-06)
number of electron 183.9999987 magnetization
augmentation part 6.1513654 magnetization
Broyden mixing:
rms(total) = 0.22762E-03 rms(broyden)= 0.22735E-03
rms(prec ) = 0.27894E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6619
8.4849 5.4834 3.0013 2.6069 2.0948 1.4553 1.4553 0.4719 0.4719 1.1573
1.1573 1.2209 0.8210 0.8210 0.8844 0.8844 1.1060 0.9313 0.9313 0.8556
0.8075 0.8075 0.3119
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15349.87130236
-Hartree energ DENC = -21705.09610020
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.95510569
PAW double counting = 19078.65917862 -18934.24312204
entropy T*S EENTRO = 0.05056397
eigenvalues EBANDS = -2135.40785833
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.96922433 eV
energy without entropy = -383.01978830 energy(sigma->0) = -382.98607899
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.1087034E-03 (-0.3528061E-06)
number of electron 183.9999987 magnetization
augmentation part 6.1513776 magnetization
Broyden mixing:
rms(total) = 0.15754E-03 rms(broyden)= 0.15694E-03
rms(prec ) = 0.19135E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6750
8.5798 5.7393 3.1369 2.5650 1.9001 1.9001 1.4060 1.4060 1.2476 1.2476
0.4719 0.4719 0.8172 0.8172 0.9009 0.9009 1.1057 0.9680 0.9680 0.8101
0.8101 0.8996 0.8192 0.3119
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15349.87130236
-Hartree energ DENC = -21705.10464848
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.95480992
PAW double counting = 19078.25161005 -18933.83550999
entropy T*S EENTRO = 0.05055955
eigenvalues EBANDS = -2135.39916205
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.96933304 eV
energy without entropy = -383.01989259 energy(sigma->0) = -382.98618622
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.4873003E-04 (-0.1724574E-06)
number of electron 183.9999987 magnetization
augmentation part 6.1513820 magnetization
Broyden mixing:
rms(total) = 0.18517E-03 rms(broyden)= 0.18495E-03
rms(prec ) = 0.20980E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7200
8.6535 6.1465 3.8372 2.5474 2.4415 1.8004 1.3421 1.3421 1.2969 1.2969
1.2431 0.4719 0.4719 0.8182 0.8182 0.8925 0.8925 0.9571 0.9571 1.0225
0.9518 0.8233 0.8233 0.8408 0.3119
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15349.87130236
-Hartree energ DENC = -21705.11775955
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.95490930
PAW double counting = 19078.33479650 -18933.91869126
entropy T*S EENTRO = 0.05055276
eigenvalues EBANDS = -2135.38619748
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.96938177 eV
energy without entropy = -383.01993452 energy(sigma->0) = -382.98623269
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.3067667E-04 (-0.1489678E-06)
number of electron 183.9999987 magnetization
augmentation part 6.1513823 magnetization
Broyden mixing:
rms(total) = 0.92053E-04 rms(broyden)= 0.91595E-04
rms(prec ) = 0.10196E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7063
8.6834 6.3355 3.8773 2.5428 2.5428 1.7709 1.4070 1.4070 1.2370 1.2370
0.4719 0.4719 0.3119 1.1939 1.1939 0.8173 0.8173 1.0249 1.0249 0.8978
0.8978 0.8560 0.8560 0.8369 0.8369 0.8147
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15349.87130236
-Hartree energ DENC = -21705.12977753
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.95510600
PAW double counting = 19078.35714488 -18933.94105589
entropy T*S EENTRO = 0.05055987
eigenvalues EBANDS = -2135.37439773
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.96941244 eV
energy without entropy = -383.01997231 energy(sigma->0) = -382.98626573
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.6236605E-05 (-0.4464734E-07)
number of electron 183.9999987 magnetization
augmentation part 6.1513823 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15349.87130236
-Hartree energ DENC = -21705.13188419
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.95513371
PAW double counting = 19078.40945943 -18933.99338209
entropy T*S EENTRO = 0.05055948
eigenvalues EBANDS = -2135.37231298
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.96941868 eV
energy without entropy = -383.01997816 energy(sigma->0) = -382.98627184
--------------------------------------------------------------------------------------------------------
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 -57.5529 2 -57.3935 3 -57.9451 4 -57.6399 5 -57.5062
6 -58.0440 7 -93.0282 8 -93.4957 9 -93.0034 10 -92.7799
11 -92.7242 12 -93.1842 13 -93.6095 14 -93.1487 15 -92.8009
16 -92.7672 17 -79.3328 18 -79.6574 19 -80.4086 20 -80.2223
21 -79.6582 22 -79.8912 23 -80.5332 24 -80.3113 25 -71.9695
26 -72.1573 27 -72.1918 28 -71.9278 29 -72.1478 30 -72.2836
31 -41.6695 32 -41.5757 33 -43.3770 34 -41.1909 35 -41.1488
36 -41.2516 37 -41.7428 38 -41.7773 39 -41.7118 40 -44.7285
41 -44.6671 42 -39.6948 43 -39.6966 44 -39.8657 45 -39.8390
46 -39.6603 47 -39.7782 48 -42.8982 49 -42.9150 50 -42.9336
51 -43.0724 52 -41.8176 53 -41.7571 54 -43.6343 55 -41.4548
56 -41.6579 57 -41.7098 58 -41.8320 59 -41.8619 60 -41.8096
61 -44.8513 62 -44.7586 63 -39.9150 64 -39.8527 65 -39.8284
66 -39.7951 67 -39.7330 68 -39.7745 69 -42.8726 70 -42.8665
71 -43.0307 72 -43.0510
E-fermi : -5.1666 XC(G=0): -1.0195 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0913 2.00000
2 -24.9837 2.00000
3 -24.5422 2.00000
4 -24.4267 2.00000
5 -24.2698 2.00000
6 -24.0212 2.00000
7 -23.7573 2.00000
8 -23.4880 2.00000
9 -20.6644 2.00000
10 -20.5044 2.00000
11 -20.3477 2.00000
12 -20.3076 2.00000
13 -19.6041 2.00000
14 -19.5478 2.00000
15 -17.3818 2.00000
16 -17.2014 2.00000
17 -16.9495 2.00000
18 -16.6715 2.00000
19 -16.5363 2.00000
20 -16.2461 2.00000
21 -13.7729 2.00000
22 -13.5695 2.00000
23 -13.4214 2.00000
24 -13.2081 2.00000
25 -12.8403 2.00000
26 -12.7520 2.00000
27 -12.5965 2.00000
28 -12.4909 2.00000
29 -12.3044 2.00000
30 -12.1224 2.00000
31 -11.7516 2.00000
32 -11.5913 2.00000
33 -11.4438 2.00000
34 -11.3170 2.00000
35 -11.2699 2.00000
36 -11.1868 2.00000
37 -10.6041 2.00000
38 -10.5313 2.00000
39 -10.2999 2.00000
40 -10.1613 2.00000
41 -10.1249 2.00000
42 -9.9026 2.00000
43 -9.8893 2.00000
44 -9.7613 2.00000
45 -9.7328 2.00000
46 -9.6908 2.00000
47 -9.5920 2.00000
48 -9.5311 2.00000
49 -9.4621 2.00000
50 -9.4276 2.00000
51 -9.3721 2.00000
52 -9.2785 2.00000
53 -9.1598 2.00000
54 -9.0687 2.00000
55 -9.0518 2.00000
56 -8.9038 2.00000
57 -8.8715 2.00000
58 -8.6944 2.00000
59 -8.6579 2.00000
60 -8.6120 2.00000
61 -8.5194 2.00000
62 -8.4587 2.00000
63 -8.1997 2.00000
64 -8.1681 2.00000
65 -8.1521 2.00000
66 -8.0392 2.00000
67 -7.9089 2.00000
68 -7.8972 2.00000
69 -7.8534 2.00000
70 -7.7640 2.00000
71 -7.5586 2.00000
72 -7.4894 2.00000
73 -7.4618 2.00000
74 -7.3356 2.00000
75 -7.2408 2.00000
76 -7.1351 2.00000
77 -7.0419 2.00000
78 -6.9970 2.00000
79 -6.9233 2.00000
80 -6.8549 2.00000
81 -6.8194 2.00000
82 -6.7335 2.00000
83 -6.6891 2.00000
84 -6.5194 2.00000
85 -6.1705 2.00000
86 -6.0629 2.00000
87 -5.9004 2.00000
88 -5.8434 2.00002
89 -5.3814 2.06238
90 -5.3662 2.04977
91 -5.3356 2.00124
92 -5.2977 1.88658
93 -0.8386 -0.00000
94 -0.7445 -0.00000
95 -0.4036 -0.00000
96 -0.2694 -0.00000
97 -0.1821 -0.00000
98 -0.1104 -0.00000
99 -0.0287 -0.00000
100 0.0216 -0.00000
101 0.1698 0.00000
102 0.2462 0.00000
103 0.2691 0.00000
104 0.3458 0.00000
105 0.3849 0.00000
106 0.4210 0.00000
107 0.5218 0.00000
108 0.5644 0.00000
109 0.5916 0.00000
110 0.6221 0.00000
111 0.6750 0.00000
112 0.6775 0.00000
113 0.7032 0.00000
114 0.7244 0.00000
115 0.7645 0.00000
116 0.8007 0.00000
117 0.8118 0.00000
118 0.8360 0.00000
119 0.8514 0.00000
120 0.8828 0.00000
121 0.9099 0.00000
122 0.9338 0.00000
123 0.9761 0.00000
124 1.0656 0.00000
125 1.0777 0.00000
126 1.0871 0.00000
127 1.1167 0.00000
128 1.1389 0.00000
129 1.1509 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.178 13.534 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.534 17.996 0.002 0.004 -0.002 -0.006 -0.014 0.005
0.001 0.002 -4.315 0.001 -0.003 8.443 -0.003 0.005
0.003 0.004 0.001 -4.312 0.001 -0.003 8.438 -0.002
-0.001 -0.002 -0.003 0.001 -4.308 0.005 -0.002 8.431
-0.004 -0.006 8.443 -0.003 0.005 -18.656 0.005 -0.009
-0.010 -0.014 -0.003 8.438 -0.002 0.005 -18.648 0.003
0.004 0.005 0.005 -0.002 8.431 -0.009 0.003 -18.634
total augmentation occupancy for first ion, spin component: 1
7.240 -3.065 0.100 0.202 -0.039 0.015 0.031 -0.006
-3.065 1.326 -0.076 -0.159 0.038 -0.008 -0.017 0.004
0.100 -0.076 1.590 -0.000 -0.004 0.137 -0.003 0.005
0.202 -0.159 -0.000 1.586 0.001 -0.003 0.131 -0.002
-0.039 0.038 -0.004 0.001 1.599 0.005 -0.002 0.124
0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001
0.031 -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 4836.48489 4656.32259 5857.05117 720.77175 -474.80883 1219.59954
Hartree 6781.42492 6791.01124 8132.69916 626.79301 -403.47171 1175.09609
E(xc) -724.38698 -724.85691 -724.67713 0.27086 -0.31240 0.04105
Local -13606.21841-13436.84758-15960.34807 -1341.57454 856.71403 -2397.55205
n-local -65.46421 -62.77597 -63.92929 -1.15904 -0.16793 -2.31941
augment 10.82496 10.16095 10.03491 -0.29194 1.42921 0.01200
Kinetic 2749.72904 2744.27156 2728.01176 -3.52039 21.61715 6.88144
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.8430552 -9.9513797 -8.3947486 1.2897093 0.9995157 1.7586677
in kB -0.8621592 -1.7715417 -1.4944307 0.2295937 0.1779335 0.3130775
external PRESSURE = -1.3760439 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 9000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.636E+02 0.184E+03 0.284E+02 -.633E+02 -.181E+03 -.281E+02 -.313E+00 -.305E+01 -.270E+00 0.134E-03 0.339E-04 0.105E-03
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0.897E+02 -.560E+02 -.104E+03 -.965E+02 0.532E+02 0.121E+03 0.679E+01 0.279E+01 -.177E+02 0.428E-03 -.193E-03 0.362E-03
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0.881E+02 -.192E+02 -.267E+02 -.950E+02 0.215E+02 0.256E+02 0.679E+01 -.226E+01 0.116E+01 0.200E-03 -.619E-04 0.233E-04
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-.392E+02 -.632E+02 0.766E+02 0.421E+02 0.699E+02 -.795E+02 -.303E+01 -.675E+01 0.292E+01 -.515E-05 0.404E-05 -.440E-04
0.124E+02 -.569E+01 -.854E+02 -.125E+02 0.479E+01 0.906E+02 0.480E+00 0.121E+01 -.517E+01 -.405E-04 0.344E-04 0.484E-04
0.267E+02 0.278E+02 -.193E+01 -.298E+02 -.324E+02 -.534E+00 0.283E+01 0.433E+01 0.234E+01 -.365E-04 0.237E-04 0.265E-04
0.386E+02 -.709E+02 -.105E+02 -.412E+02 0.759E+02 0.944E+01 0.255E+01 -.471E+01 0.110E+01 -.267E-04 0.125E-04 0.319E-04
0.103E+02 -.829E+02 0.141E+02 -.104E+02 0.878E+02 -.162E+02 0.174E+00 -.493E+01 0.213E+01 -.156E-04 -.599E-04 0.284E-04
0.314E+01 -.368E+02 -.737E+02 -.291E+01 0.373E+02 0.790E+02 -.226E+00 -.559E+00 -.533E+01 -.164E-04 -.292E-04 0.433E-04
0.611E+02 -.171E+02 -.176E+00 -.658E+02 0.148E+02 -.928E+00 0.475E+01 0.232E+01 0.110E+01 -.611E-05 -.240E-04 0.225E-04
-.367E+02 -.897E+02 0.872E+02 0.387E+02 0.960E+02 -.923E+02 -.204E+01 -.628E+01 0.504E+01 -.154E-04 -.587E-04 -.272E-04
-.385E+02 -.908E+02 -.711E+02 0.389E+02 0.969E+02 0.768E+02 -.339E+00 -.606E+01 -.570E+01 -.156E-04 -.590E-04 0.471E-05
-.492E+02 0.156E+02 0.521E+02 0.499E+02 -.157E+02 -.551E+02 -.724E+00 0.153E+00 0.297E+01 0.497E-04 0.327E-04 -.412E-04
-.739E+02 0.261E+02 -.192E+02 0.763E+02 -.269E+02 0.209E+02 -.244E+01 0.836E+00 -.171E+01 0.515E-04 -.331E-05 -.254E-05
0.354E+02 0.475E+02 0.142E+01 -.381E+02 -.488E+02 -.436E+00 0.263E+01 0.133E+01 -.982E+00 -.110E-03 -.285E-04 0.265E-05
0.467E+01 0.341E+01 0.549E+02 -.521E+01 -.165E+01 -.574E+02 0.545E+00 -.178E+01 0.247E+01 -.509E-04 0.398E-04 -.621E-04
0.309E+02 -.141E+00 -.323E+02 -.332E+02 0.217E+01 0.325E+02 0.233E+01 -.202E+01 -.219E+00 -.837E-04 0.253E-04 0.232E-04
0.159E+02 0.599E+02 -.261E+02 -.170E+02 -.628E+02 0.264E+02 0.110E+01 0.285E+01 -.403E+00 -.425E-04 -.216E-04 0.283E-05
-.310E+02 -.570E+02 -.569E+02 0.323E+02 0.636E+02 0.585E+02 -.131E+01 -.678E+01 -.169E+01 -.401E-06 0.537E-04 0.269E-04
-.777E+02 0.577E+02 -.459E+02 0.832E+02 -.617E+02 0.474E+02 -.560E+01 0.407E+01 -.150E+01 0.333E-04 -.107E-04 0.345E-05
-.719E+02 0.122E+02 0.654E+02 0.772E+02 -.106E+02 -.703E+02 -.519E+01 -.158E+01 0.480E+01 -.313E-04 0.572E-05 0.281E-04
-.365E+02 0.843E+02 -.330E+02 0.385E+02 -.898E+02 0.374E+02 -.196E+01 0.542E+01 -.438E+01 -.265E-04 0.457E-04 -.256E-04
-----------------------------------------------------------------------------------------------
0.348E+02 -.559E+02 -.322E+02 -.455E-12 -.298E-12 -.128E-12 -.347E+02 0.559E+02 0.322E+02 -.815E-03 -.108E-02 0.214E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.62814 10.51625 5.03273 0.000350 -0.005617 -0.004744
8.18724 7.91265 4.29985 -0.006986 -0.005719 0.001394
4.28092 9.09161 3.55156 -0.003797 0.000844 -0.002780
19.19112 12.80503 7.15594 0.327218 0.124982 0.024082
16.39432 11.68982 7.25360 -0.004968 -0.362006 0.611087
17.68007 15.54231 7.15538 0.007496 -0.012663 -0.006213
8.24656 9.77633 4.40564 0.004191 0.007746 0.016228
5.22783 10.68569 3.81725 0.013453 -0.008555 0.013249
10.99045 10.76018 5.54468 -0.091036 0.074788 -0.031867
13.61284 9.43210 5.52209 0.240457 0.679337 0.011469
11.41703 8.41998 7.41891 -0.079927 -0.128584 0.031995
18.03850 11.53388 6.45184 0.183861 0.077271 0.088639
19.10887 14.53290 6.48468 0.022107 0.079701 -0.033702
18.90138 8.46902 6.38658 0.057651 -0.097474 -0.059950
16.95971 6.43865 5.33018 -0.048101 0.047087 -0.047693
16.80067 7.36114 8.25165 0.031602 -0.055942 0.052932
8.62355 10.43789 2.93861 -0.010368 -0.004982 -0.026483
9.44499 10.18387 5.46912 -0.039393 0.008170 0.000609
5.96283 11.20425 2.40384 -0.006978 0.018978 -0.015383
4.16705 11.90690 4.22146 -0.019115 0.004370 0.013369
17.90930 11.69196 4.80530 -0.004556 0.059993 0.114608
18.58569 10.02573 6.80085 0.078432 0.030720 0.008949
18.97873 14.31687 4.82698 0.016901 -0.013675 0.010985
20.53569 15.36155 6.71955 0.010629 0.003530 -0.024724
12.01763 9.49773 6.17718 -0.126191 -0.090180 -0.046014
10.54510 9.17441 8.69623 0.040649 -0.072080 -0.015134
14.16204 11.09533 5.52612 -0.609237 -0.611056 -0.281593
17.54207 7.42794 6.65638 -0.009813 -0.006377 0.005996
17.85842 7.73515 9.55332 0.214790 0.054360 0.120547
18.00640 5.18545 4.76603 -0.131070 0.081422 0.011980
6.27981 9.94369 5.90967 -0.001672 0.002777 -0.001018
6.86358 11.53291 5.39511 0.002247 -0.000217 -0.003708
7.85805 10.84049 2.47681 0.007888 -0.004730 0.001803
8.03240 7.45302 5.28726 -0.004101 -0.007304 0.007484
9.13852 7.53179 3.89861 0.004102 -0.005002 -0.002192
7.38384 7.57075 3.62953 -0.000566 0.002621 -0.000545
3.48553 9.21555 2.80057 -0.000543 0.002269 0.000036
3.81474 8.73665 4.48446 0.000728 0.006584 -0.005068
4.95303 8.29557 3.19724 -0.003188 -0.005770 -0.000899
5.40689 11.66460 1.75502 0.004472 -0.005018 0.009725
3.31519 11.66095 4.61283 0.008560 -0.007302 -0.001471
11.48023 11.15994 4.19921 -0.019867 -0.015848 -0.031356
10.95654 11.93611 6.46135 0.010116 0.001969 0.013337
14.38578 8.44095 6.33867 -0.009703 0.063106 -0.065860
13.73015 9.11104 4.09204 -0.102248 -0.336924 -0.374744
10.47795 7.43611 6.80816 -0.014059 -0.022174 0.024617
12.60511 7.73400 7.99941 0.008452 0.004062 0.005371
9.59982 9.50346 8.52885 -0.105143 0.036905 -0.009576
11.02608 9.78123 9.35260 0.030072 0.066215 0.078376
14.96446 11.35275 4.96676 0.208231 -0.006292 -0.555150
14.31358 11.52131 6.42482 -0.405100 0.267911 0.430159
19.05315 12.82997 8.25034 0.016595 -0.015078 -0.017639
20.20665 12.42768 6.97069 0.256356 0.075377 0.021350
18.29063 12.53363 4.46923 -0.069798 -0.056579 0.017962
16.31552 11.45662 8.32782 0.382696 0.316248 0.028121
15.84771 10.87342 6.79614 -0.195585 -0.302731 -0.123511
15.88012 12.62645 7.02836 -0.043346 0.220818 0.039892
17.65677 16.55120 6.71446 0.008242 -0.012021 0.000336
17.74115 15.65290 8.24954 0.002083 0.002359 -0.001245
16.71752 15.05996 6.92785 -0.000145 0.001598 -0.000458
19.21851 15.06562 4.25827 -0.002230 -0.001911 -0.005697
20.54613 16.06164 7.38876 0.000758 0.028120 0.016763
19.24850 8.37118 4.93358 -0.006226 -0.000799 0.025635
20.07831 8.06570 7.20719 0.011019 -0.008491 0.010308
15.70365 5.80457 5.82255 0.005953 -0.014057 0.002349
16.71057 7.30042 4.13804 0.006841 -0.019455 0.015995
15.68981 8.34933 8.35658 -0.001408 0.011521 0.021844
16.28576 5.97187 8.43132 0.000421 0.010328 -0.017681
18.05607 8.70892 9.78414 -0.044427 -0.130381 -0.041783
18.67229 7.15337 9.75696 -0.134449 0.079662 -0.039842
18.74371 5.41122 4.10638 0.081954 0.008934 -0.072340
18.29141 4.43497 5.38646 0.047768 -0.109692 0.058481
-----------------------------------------------------------------------------------
total drift: 0.051235 -0.035469 0.030654
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -382.9694186815 eV
energy without entropy= -383.0199781574 energy(sigma->0) = -382.98627184
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.671 1.491 0.013 2.176
2 0.672 1.505 0.017 2.194
3 0.672 1.504 0.017 2.193
4 0.674 1.506 0.013 2.193
5 0.677 1.533 0.018 2.228
6 0.671 1.504 0.017 2.192
7 0.667 0.960 0.334 1.960
8 0.672 0.958 0.318 1.948
9 0.678 0.962 0.267 1.907
10 0.682 0.992 0.237 1.911
11 0.680 0.986 0.239 1.904
12 0.668 0.979 0.348 1.995
13 0.672 0.960 0.318 1.950
14 0.674 0.968 0.276 1.918
15 0.679 0.981 0.237 1.896
16 0.680 0.981 0.238 1.898
17 1.244 2.950 0.010 4.204
18 1.236 2.971 0.005 4.212
19 1.242 2.953 0.010 4.205
20 1.245 2.944 0.010 4.199
21 1.244 2.945 0.010 4.199
22 1.234 2.982 0.005 4.220
23 1.241 2.953 0.010 4.204
24 1.245 2.945 0.010 4.200
25 0.974 2.206 0.006 3.186
26 0.963 2.240 0.014 3.217
27 0.976 2.227 0.016 3.219
28 0.975 2.197 0.006 3.177
29 0.961 2.238 0.014 3.213
30 0.964 2.236 0.014 3.214
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.148 0.006 0.000 0.154
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.164
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.154 0.006 0.000 0.160
41 0.155 0.006 0.000 0.161
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.151 0.001 0.000 0.151
45 0.154 0.001 0.000 0.155
46 0.152 0.001 0.000 0.153
47 0.152 0.001 0.000 0.152
48 0.161 0.004 0.000 0.166
49 0.162 0.004 0.000 0.166
50 0.163 0.004 0.000 0.167
51 0.166 0.004 0.000 0.170
52 0.159 0.002 0.000 0.161
53 0.159 0.002 0.000 0.162
54 0.147 0.006 0.000 0.153
55 0.161 0.002 0.000 0.163
56 0.165 0.003 0.000 0.168
57 0.164 0.002 0.000 0.166
58 0.161 0.002 0.000 0.163
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.152
64 0.153 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.153
68 0.152 0.001 0.000 0.152
69 0.160 0.004 0.000 0.164
70 0.160 0.004 0.000 0.164
71 0.161 0.004 0.000 0.166
72 0.162 0.004 0.000 0.166
--------------------------------------------------
tot 33.14 55.86 3.05 92.06
total amount of memory used by VASP MPI-rank0 563006. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7974. 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): 702.861
User time (sec): 627.901
System time (sec): 74.960
Elapsed time (sec): 704.710
Maximum memory used (kb): 1305280.
Average memory used (kb): N/A
Minor page faults: 384882
Major page faults: 0
Voluntary context switches: 12171