iterations/neb0_image08_iter24_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 03:12:39
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 0.641 0.641 0.477- 53 1.10 52 1.10 13 1.85 12 1.85
5 0.547 0.584 0.487- 56 1.09 55 1.10 57 1.11 12 1.85
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- 18 1.65 17 1.65 2 1.87 1 1.89
8 0.175 0.534 0.255- 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 0.367- 45 1.50 44 1.51 27 1.73 25 1.74
11 0.381 0.420 0.495- 46 1.49 47 1.49 26 1.73 25 1.75
12 0.602 0.577 0.431- 22 1.64 21 1.66 5 1.85 4 1.85
13 0.637 0.727 0.432- 24 1.66 23 1.68 4 1.85 6 1.87
14 0.630 0.423 0.425- 64 1.49 63 1.49 22 1.65 28 1.73
15 0.565 0.322 0.355- 66 1.49 65 1.49 30 1.73 28 1.76
16 0.560 0.368 0.550- 68 1.49 67 1.49 29 1.72 28 1.76
17 0.288 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 0.161- 40 0.97 8 1.68
20 0.139 0.595 0.282- 41 0.97 8 1.67
21 0.596 0.585 0.321- 54 0.98 12 1.66
22 0.620 0.501 0.453- 12 1.64 14 1.65
23 0.632 0.716 0.321- 61 0.97 13 1.68
24 0.684 0.768 0.447- 62 0.97 13 1.66
25 0.400 0.474 0.412- 10 1.74 9 1.75 11 1.75
26 0.352 0.459 0.581- 48 1.02 49 1.02 11 1.73
27 0.470 0.555 0.364- 51 1.02 50 1.02 10 1.73
28 0.584 0.371 0.444- 14 1.73 15 1.76 16 1.76
29 0.595 0.387 0.637- 69 1.02 70 1.02 16 1.72
30 0.600 0.259 0.317- 71 1.02 72 1.02 15 1.73
31 0.210 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 0.353- 2 1.10
35 0.305 0.376 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 0.214- 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 0.366 0.597 0.431- 9 1.49
44 0.480 0.423 0.422- 10 1.51
45 0.457 0.453 0.271- 10 1.50
46 0.349 0.371 0.454- 11 1.49
47 0.420 0.387 0.534- 11 1.49
48 0.320 0.475 0.569- 26 1.02
49 0.368 0.489 0.624- 26 1.02
50 0.498 0.567 0.329- 27 1.02
51 0.473 0.577 0.426- 27 1.02
52 0.635 0.641 0.549- 4 1.10
53 0.675 0.622 0.465- 4 1.10
54 0.609 0.627 0.298- 21 0.98
55 0.546 0.575 0.559- 5 1.10
56 0.531 0.542 0.455- 5 1.09
57 0.530 0.631 0.469- 5 1.11
58 0.588 0.828 0.447- 6 1.10
59 0.591 0.783 0.550- 6 1.10
60 0.557 0.753 0.461- 6 1.10
61 0.640 0.753 0.283- 23 0.97
62 0.685 0.803 0.492- 24 0.97
63 0.641 0.419 0.329- 14 1.49
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 0.418 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 0.273- 30 1.02
72 0.609 0.222 0.359- 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)
0.221199050 0.525762770 0.335921730
0.273163150 0.395566570 0.287112670
0.142960510 0.454540980 0.237173130
0.640832010 0.641046930 0.476757040
0.547397950 0.584128260 0.486832910
0.589100040 0.777105850 0.476568840
0.275125450 0.488775170 0.294123530
0.174553820 0.534233570 0.254927140
0.366352540 0.538152520 0.369830510
0.453703750 0.472442950 0.366913080
0.380620870 0.420391130 0.495195710
0.602113380 0.577346240 0.431134140
0.636874410 0.727092510 0.431692730
0.629924950 0.423161010 0.425159420
0.564932240 0.322064150 0.354798680
0.559811740 0.367966320 0.549910400
0.287681110 0.521712850 0.196211420
0.314884610 0.509299000 0.365087040
0.199027720 0.560268040 0.160701140
0.139153700 0.595263700 0.281939280
0.596412760 0.584896720 0.321407640
0.619752830 0.501280200 0.452909370
0.632461770 0.715836010 0.321339360
0.684358000 0.768414460 0.447426410
0.400288280 0.474341230 0.411796090
0.351663900 0.458637240 0.580522860
0.469782750 0.555323270 0.364463180
0.584482180 0.371447570 0.443543060
0.595215170 0.386807510 0.636506120
0.599872040 0.259288910 0.317237240
0.209583660 0.497149940 0.394382160
0.229067700 0.576593790 0.360045740
0.262194990 0.541978160 0.165488710
0.267989770 0.372546540 0.352933600
0.304876350 0.376499190 0.260347800
0.246381180 0.378507910 0.242394100
0.116441610 0.460760520 0.187121150
0.127413100 0.436829570 0.299370380
0.165339710 0.414696380 0.213573660
0.180458820 0.583203610 0.117426950
0.110756000 0.582907530 0.307994110
0.382779390 0.557869460 0.280132780
0.365522720 0.596803100 0.431286470
0.479677710 0.423041970 0.422023730
0.457471300 0.453230710 0.270689380
0.349395070 0.371475880 0.454473730
0.420458070 0.386653670 0.533726160
0.320128640 0.475196040 0.569027900
0.367783560 0.489164050 0.624174730
0.497791720 0.566684630 0.328966080
0.472792090 0.576901850 0.425570710
0.635009200 0.641475250 0.549361850
0.674640770 0.622046640 0.464529260
0.609126250 0.626523740 0.297645030
0.545524750 0.574718060 0.558873790
0.530611530 0.541754220 0.455273110
0.529754950 0.631051920 0.469470780
0.588327050 0.827543330 0.447188660
0.591122250 0.782703630 0.549512220
0.556990740 0.753066470 0.461428380
0.640335390 0.753285910 0.283393670
0.684625610 0.803258470 0.492179630
0.641351960 0.418582540 0.328510190
0.669096080 0.403268930 0.480169650
0.523211770 0.290231610 0.387797860
0.556765480 0.365052700 0.275520310
0.522826640 0.417515950 0.557199380
0.542599580 0.298604770 0.561650940
0.601554890 0.435414210 0.651861650
0.622178820 0.357702750 0.650114420
0.624551810 0.270584990 0.273227860
0.609466480 0.221628720 0.358607600
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)
0.22119905 0.52576277 0.33592173
0.27316315 0.39556657 0.28711267
0.14296051 0.45454098 0.23717313
0.64083201 0.64104693 0.47675704
0.54739795 0.58412826 0.48683291
0.58910004 0.77710585 0.47656884
0.27512545 0.48877517 0.29412353
0.17455382 0.53423357 0.25492714
0.36635254 0.53815252 0.36983051
0.45370375 0.47244295 0.36691308
0.38062087 0.42039113 0.49519571
0.60211338 0.57734624 0.43113414
0.63687441 0.72709251 0.43169273
0.62992495 0.42316101 0.42515942
0.56493224 0.32206415 0.35479868
0.55981174 0.36796632 0.54991040
0.28768111 0.52171285 0.19621142
0.31488461 0.50929900 0.36508704
0.19902772 0.56026804 0.16070114
0.13915370 0.59526370 0.28193928
0.59641276 0.58489672 0.32140764
0.61975283 0.50128020 0.45290937
0.63246177 0.71583601 0.32133936
0.68435800 0.76841446 0.44742641
0.40028828 0.47434123 0.41179609
0.35166390 0.45863724 0.58052286
0.46978275 0.55532327 0.36446318
0.58448218 0.37144757 0.44354306
0.59521517 0.38680751 0.63650612
0.59987204 0.25928891 0.31723724
0.20958366 0.49714994 0.39438216
0.22906770 0.57659379 0.36004574
0.26219499 0.54197816 0.16548871
0.26798977 0.37254654 0.35293360
0.30487635 0.37649919 0.26034780
0.24638118 0.37850791 0.24239410
0.11644161 0.46076052 0.18712115
0.12741310 0.43682957 0.29937038
0.16533971 0.41469638 0.21357366
0.18045882 0.58320361 0.11742695
0.11075600 0.58290753 0.30799411
0.38277939 0.55786946 0.28013278
0.36552272 0.59680310 0.43128647
0.47967771 0.42304197 0.42202373
0.45747130 0.45323071 0.27068938
0.34939507 0.37147588 0.45447373
0.42045807 0.38665367 0.53372616
0.32012864 0.47519604 0.56902790
0.36778356 0.48916405 0.62417473
0.49779172 0.56668463 0.32896608
0.47279209 0.57690185 0.42557071
0.63500920 0.64147525 0.54936185
0.67464077 0.62204664 0.46452926
0.60912625 0.62652374 0.29764503
0.54552475 0.57471806 0.55887379
0.53061153 0.54175422 0.45527311
0.52975495 0.63105192 0.46947078
0.58832705 0.82754333 0.44718866
0.59112225 0.78270363 0.54951222
0.55699074 0.75306647 0.46142838
0.64033539 0.75328591 0.28339367
0.68462561 0.80325847 0.49217963
0.64135196 0.41858254 0.32851019
0.66909608 0.40326893 0.48016965
0.52321177 0.29023161 0.38779786
0.55676548 0.36505270 0.27552031
0.52282664 0.41751595 0.55719938
0.54259958 0.29860477 0.56165094
0.60155489 0.43541421 0.65186165
0.62217882 0.35770275 0.65011442
0.62455181 0.27058499 0.27322786
0.60946648 0.22162872 0.35860760
position of ions in cartesian coordinates (Angst):
6.63597150 10.51525540 5.03882595
8.19489450 7.91133140 4.30669005
4.28881530 9.09081960 3.55759695
19.22496030 12.82093860 7.15135560
16.42193850 11.68256520 7.30249365
17.67300120 15.54211700 7.14853260
8.25376350 9.77550340 4.41185295
5.23661460 10.68467140 3.82390710
10.99057620 10.76305040 5.54745765
13.61111250 9.44885900 5.50369620
11.41862610 8.40782260 7.42793565
18.06340140 11.54692480 6.46701210
19.10623230 14.54185020 6.47539095
18.89774850 8.46322020 6.37739130
16.94796720 6.44128300 5.32198020
16.79435220 7.35932640 8.24865600
8.63043330 10.43425700 2.94317130
9.44653830 10.18598000 5.47630560
5.97083160 11.20536080 2.41051710
4.17461100 11.90527400 4.22908920
17.89238280 11.69793440 4.82111460
18.59258490 10.02560400 6.79364055
18.97385310 14.31672020 4.82009040
20.53074000 15.36828920 6.71139615
12.00864840 9.48682460 6.17694135
10.54991700 9.17274480 8.70784290
14.09348250 11.10646540 5.46694770
17.53446540 7.42895140 6.65314590
17.85645510 7.73615020 9.54759180
17.99616120 5.18577820 4.75855860
6.28750980 9.94299880 5.91573240
6.87203100 11.53187580 5.40068610
7.86584970 10.83956320 2.48233065
8.03969310 7.45093080 5.29400400
9.14629050 7.52998380 3.90521700
7.39143540 7.57015820 3.63591150
3.49324830 9.21521040 2.80681725
3.82239300 8.73659140 4.49055570
4.96019130 8.29392760 3.20360490
5.41376460 11.66407220 1.76140425
3.32268000 11.65815060 4.61991165
11.48338170 11.15738920 4.20199170
10.96568160 11.93606200 6.46929705
14.39033130 8.46083940 6.33035595
13.72413900 9.06461420 4.06034070
10.48185210 7.42951760 6.81710595
12.61374210 7.73307340 8.00589240
9.60385920 9.50392080 8.53541850
11.03350680 9.78328100 9.36262095
14.93375160 11.33369260 4.93449120
14.18376270 11.53803700 6.38356065
19.05027600 12.82950500 8.24042775
20.23922310 12.44093280 6.96793890
18.27378750 12.53047480 4.46467545
16.36574250 11.49436120 8.38310685
15.91834590 10.83508440 6.82909665
15.89264850 12.62103840 7.04206170
17.64981150 16.55086660 6.70782990
17.73366750 15.65407260 8.24268330
16.70972220 15.06132940 6.92142570
19.21006170 15.06571820 4.25090505
20.53876830 16.06516940 7.38269445
19.24055880 8.37165080 4.92765285
20.07288240 8.06537860 7.20254475
15.69635310 5.80463220 5.81696790
16.70296440 7.30105400 4.13280465
15.68479920 8.35031900 8.35799070
16.27798740 5.97209540 8.42476410
18.04664670 8.70828420 9.77792475
18.66536460 7.15405500 9.75171630
18.73655430 5.41169980 4.09841790
18.28399440 4.43257440 5.37911400
--------------------------------------------------------------------------------------------------------
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 563032. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 8000. 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 2400
Maximum index for augmentation-charges 1434 (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) : 0.1451905E+04 (-0.4425130E+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 = 15329.15430575
-Hartree energ DENC = -20843.27318607
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.54101540
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.02571638
eigenvalues EBANDS = -1104.34168737
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1451.90468352 eV
energy without entropy = 1451.93039990 energy(sigma->0) = 1451.91325564
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 426
total energy-change (2. order) :-0.1222467E+04 (-0.1147028E+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 = 15329.15430575
-Hartree energ DENC = -20843.27318607
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.54101540
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05402056
eigenvalues EBANDS = -2326.88798608
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 229.43812175 eV
energy without entropy = 229.38410119 energy(sigma->0) = 229.42011490
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5899764E+03 (-0.5864232E+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 = 15329.15430575
-Hartree energ DENC = -20843.27318607
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.54101540
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02870697
eigenvalues EBANDS = -2916.83909498
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -360.53830075 eV
energy without entropy = -360.56700772 energy(sigma->0) = -360.54786974
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7224325E+02 (-0.7195863E+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 = 15329.15430575
-Hartree energ DENC = -20843.27318607
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.54101540
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03670978
eigenvalues EBANDS = -2989.09034347
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -432.78154641 eV
energy without entropy = -432.81825620 energy(sigma->0) = -432.79378301
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1645029E+01 (-0.1642302E+01)
number of electron 184.0000068 magnetization
augmentation part 8.2772688 magnetization
Broyden mixing:
rms(total) = 0.42659E+01 rms(broyden)= 0.42635E+01
rms(prec ) = 0.44254E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15329.15430575
-Hartree energ DENC = -20843.27318607
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.54101540
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03715533
eigenvalues EBANDS = -2990.73581772
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.42657512 eV
energy without entropy = -434.46373045 energy(sigma->0) = -434.43896023
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4578053E+02 (-0.1474955E+02)
number of electron 184.0000057 magnetization
augmentation part 6.3861271 magnetization
Broyden mixing:
rms(total) = 0.20835E+01 rms(broyden)= 0.20827E+01
rms(prec ) = 0.21216E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1534
1.1534
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15329.15430575
-Hartree energ DENC = -21271.11625813
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.74223478
PAW double counting = 10144.29824706 -9998.80859461
entropy T*S EENTRO = 0.03662584
eigenvalues EBANDS = -2537.19431476
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.64604847 eV
energy without entropy = -388.68267431 energy(sigma->0) = -388.65825708
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3449244E+01 (-0.1307505E+01)
number of electron 184.0000057 magnetization
augmentation part 6.0965276 magnetization
Broyden mixing:
rms(total) = 0.10395E+01 rms(broyden)= 0.10392E+01
rms(prec ) = 0.10644E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2902
1.2902 1.2902
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15329.15430575
-Hartree energ DENC = -21414.31537910
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.90587572
PAW double counting = 15081.05605809 -14936.29707766
entropy T*S EENTRO = 0.01904017
eigenvalues EBANDS = -2397.96133253
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.19680397 eV
energy without entropy = -385.21584414 energy(sigma->0) = -385.20315069
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.1464113E+01 (-0.1827053E+00)
number of electron 184.0000056 magnetization
augmentation part 6.1892988 magnetization
Broyden mixing:
rms(total) = 0.43032E+00 rms(broyden)= 0.43026E+00
rms(prec ) = 0.45019E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4692
2.2613 1.0731 1.0731
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15329.15430575
-Hartree energ DENC = -21488.67045353
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.87364333
PAW double counting = 17329.23863868 -17184.69579700
entropy T*S EENTRO = 0.05226718
eigenvalues EBANDS = -2325.92700061
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.73269060 eV
energy without entropy = -383.78495778 energy(sigma->0) = -383.75011299
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5227312E+00 (-0.1547423E+00)
number of electron 184.0000056 magnetization
augmentation part 6.1662819 magnetization
Broyden mixing:
rms(total) = 0.11328E+00 rms(broyden)= 0.11311E+00
rms(prec ) = 0.13332E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3188
2.3326 1.0694 1.0694 0.8036
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15329.15430575
-Hartree energ DENC = -21572.20178668
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.93182612
PAW double counting = 18986.78087418 -18842.53678215
entropy T*S EENTRO = 0.03105374
eigenvalues EBANDS = -2245.61115592
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.20995937 eV
energy without entropy = -383.24101311 energy(sigma->0) = -383.22031062
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.7036559E-01 (-0.1745279E-01)
number of electron 184.0000055 magnetization
augmentation part 6.1551884 magnetization
Broyden mixing:
rms(total) = 0.95012E-01 rms(broyden)= 0.94937E-01
rms(prec ) = 0.11102E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1894
2.3018 1.1427 0.9195 0.7916 0.7916
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15329.15430575
-Hartree energ DENC = -21592.33631166
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.52891925
PAW double counting = 19104.67031529 -18960.41350973
entropy T*S EENTRO = 0.03743154
eigenvalues EBANDS = -2226.02244983
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.13959378 eV
energy without entropy = -383.17702532 energy(sigma->0) = -383.15207096
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.2497403E-01 (-0.1255133E-01)
number of electron 184.0000056 magnetization
augmentation part 6.1507127 magnetization
Broyden mixing:
rms(total) = 0.84960E-01 rms(broyden)= 0.84822E-01
rms(prec ) = 0.10221E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1833
2.2465 1.3545 1.0984 1.0984 0.9074 0.3944
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15329.15430575
-Hartree energ DENC = -21601.07074513
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.65502573
PAW double counting = 19091.47171380 -18947.17688898
entropy T*S EENTRO = 0.05053265
eigenvalues EBANDS = -2217.44026917
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.11461975 eV
energy without entropy = -383.16515240 energy(sigma->0) = -383.13146397
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 381
total energy-change (2. order) : 0.2329474E-01 (-0.1179649E-01)
number of electron 184.0000056 magnetization
augmentation part 6.1505901 magnetization
Broyden mixing:
rms(total) = 0.10575E+00 rms(broyden)= 0.10546E+00
rms(prec ) = 0.12025E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1349
2.0135 2.0135 1.0703 1.0703 0.7125 0.7125 0.3517
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15329.15430575
-Hartree energ DENC = -21615.08400384
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.86966732
PAW double counting = 19079.99556852 -18935.64800353
entropy T*S EENTRO = 0.05345052
eigenvalues EBANDS = -2203.67401535
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.09132501 eV
energy without entropy = -383.14477553 energy(sigma->0) = -383.10914185
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) : 0.1858961E-01 (-0.2659646E-01)
number of electron 184.0000055 magnetization
augmentation part 6.1523504 magnetization
Broyden mixing:
rms(total) = 0.50577E-01 rms(broyden)= 0.50183E-01
rms(prec ) = 0.64596E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1426
2.2812 2.2812 1.0902 1.0902 0.7364 0.7364 0.5807 0.3447
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15329.15430575
-Hartree energ DENC = -21625.53949653
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.04629747
PAW double counting = 19073.03042958 -18928.65905422
entropy T*S EENTRO = 0.05542042
eigenvalues EBANDS = -2193.40234347
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.07273540 eV
energy without entropy = -383.12815583 energy(sigma->0) = -383.09120888
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.1267593E-01 (-0.1790750E-02)
number of electron 184.0000056 magnetization
augmentation part 6.1477238 magnetization
Broyden mixing:
rms(total) = 0.33359E-01 rms(broyden)= 0.33281E-01
rms(prec ) = 0.43644E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1457
2.5260 2.5260 1.1189 1.1189 0.9384 0.6760 0.6760 0.4070 0.3245
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15329.15430575
-Hartree energ DENC = -21639.87310332
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28951737
PAW double counting = 19073.64821703 -18929.25081526
entropy T*S EENTRO = 0.04997810
eigenvalues EBANDS = -2179.31986474
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.06005947 eV
energy without entropy = -383.11003757 energy(sigma->0) = -383.07671884
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.4870030E-03 (-0.3510112E-02)
number of electron 184.0000056 magnetization
augmentation part 6.1451342 magnetization
Broyden mixing:
rms(total) = 0.56585E-01 rms(broyden)= 0.56448E-01
rms(prec ) = 0.65010E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1694
2.9564 2.5739 1.1485 1.1485 1.0457 0.8275 0.8275 0.4072 0.4072 0.3518
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15329.15430575
-Hartree energ DENC = -21650.19614326
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.43377481
PAW double counting = 19063.19101600 -18918.77346423
entropy T*S EENTRO = 0.05205024
eigenvalues EBANDS = -2169.16379137
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.06054647 eV
energy without entropy = -383.11259671 energy(sigma->0) = -383.07789655
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) : 0.4718433E-03 (-0.1461974E-02)
number of electron 184.0000056 magnetization
augmentation part 6.1448853 magnetization
Broyden mixing:
rms(total) = 0.24101E-01 rms(broyden)= 0.24064E-01
rms(prec ) = 0.29851E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2160
3.3437 2.5260 1.3230 1.3230 0.8753 0.8753 1.0068 0.8616 0.4459 0.4459
0.3489
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15329.15430575
-Hartree energ DENC = -21660.95410293
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.56037037
PAW double counting = 19045.31666779 -18900.88437039
entropy T*S EENTRO = 0.05080533
eigenvalues EBANDS = -2158.54545614
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.06007463 eV
energy without entropy = -383.11087996 energy(sigma->0) = -383.07700974
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1189297E-01 (-0.7425656E-03)
number of electron 184.0000055 magnetization
augmentation part 6.1447964 magnetization
Broyden mixing:
rms(total) = 0.92521E-02 rms(broyden)= 0.91152E-02
rms(prec ) = 0.13487E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2940
3.9869 2.5498 1.8748 1.3608 1.0496 1.0496 0.8528 0.8528 0.7121 0.4446
0.4446 0.3491
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15329.15430575
-Hartree energ DENC = -21671.31625996
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.64047691
PAW double counting = 19027.94155866 -18883.50374372
entropy T*S EENTRO = 0.05144652
eigenvalues EBANDS = -2148.28145735
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.07196760 eV
energy without entropy = -383.12341412 energy(sigma->0) = -383.08911644
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1101450E-01 (-0.3101551E-03)
number of electron 184.0000055 magnetization
augmentation part 6.1448852 magnetization
Broyden mixing:
rms(total) = 0.12299E-01 rms(broyden)= 0.12282E-01
rms(prec ) = 0.14224E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3420
4.6147 2.3490 2.3490 1.2218 1.2218 0.9899 0.9899 0.9694 0.7528 0.7528
0.4429 0.4429 0.3490
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15329.15430575
-Hartree energ DENC = -21678.76243182
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.67960905
PAW double counting = 19014.40288690 -18869.96152334
entropy T*S EENTRO = 0.05160518
eigenvalues EBANDS = -2140.88913942
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.08298210 eV
energy without entropy = -383.13458728 energy(sigma->0) = -383.10018383
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.6974620E-02 (-0.9494166E-04)
number of electron 184.0000055 magnetization
augmentation part 6.1444957 magnetization
Broyden mixing:
rms(total) = 0.12679E-01 rms(broyden)= 0.12677E-01
rms(prec ) = 0.14103E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4028
5.2583 2.5327 2.5327 1.1716 1.1716 1.1412 1.1261 1.1261 0.8079 0.8079
0.7290 0.4429 0.4429 0.3490
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15329.15430575
-Hartree energ DENC = -21682.28499829
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.70129892
PAW double counting = 19017.08071213 -18872.63897421
entropy T*S EENTRO = 0.05153159
eigenvalues EBANDS = -2137.39553821
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.08995672 eV
energy without entropy = -383.14148831 energy(sigma->0) = -383.10713392
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.7267814E-02 (-0.3679529E-04)
number of electron 184.0000055 magnetization
augmentation part 6.1444561 magnetization
Broyden mixing:
rms(total) = 0.85277E-02 rms(broyden)= 0.85264E-02
rms(prec ) = 0.95032E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4913
6.1503 2.8135 2.3983 2.0345 1.1919 1.1919 0.9894 0.9894 0.8209 0.8209
0.8670 0.8670 0.4430 0.4430 0.3490
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15329.15430575
-Hartree energ DENC = -21684.46597354
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.69861214
PAW double counting = 19021.79226144 -18877.34966292
entropy T*S EENTRO = 0.05149525
eigenvalues EBANDS = -2135.21996824
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.09722453 eV
energy without entropy = -383.14871978 energy(sigma->0) = -383.11438962
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) :-0.6317405E-02 (-0.1001976E-03)
number of electron 184.0000055 magnetization
augmentation part 6.1442793 magnetization
Broyden mixing:
rms(total) = 0.56020E-02 rms(broyden)= 0.55530E-02
rms(prec ) = 0.63325E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5048
6.5380 3.0199 2.2784 2.2784 1.2254 1.2254 1.0481 1.0481 0.8377 0.8377
0.8965 0.8043 0.8043 0.4431 0.4431 0.3490
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15329.15430575
-Hartree energ DENC = -21685.81984283
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.69179147
PAW double counting = 19026.19358335 -18881.74938230
entropy T*S EENTRO = 0.05117323
eigenvalues EBANDS = -2133.86687619
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.10354194 eV
energy without entropy = -383.15471517 energy(sigma->0) = -383.12059968
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.2795922E-02 (-0.3435394E-04)
number of electron 184.0000055 magnetization
augmentation part 6.1443616 magnetization
Broyden mixing:
rms(total) = 0.31297E-02 rms(broyden)= 0.31207E-02
rms(prec ) = 0.34607E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5061
6.9333 3.2366 2.1917 2.1321 1.3077 1.3077 1.1237 1.1237 0.8608 0.8608
0.8578 0.8578 0.7872 0.7872 0.4431 0.4431 0.3490
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15329.15430575
-Hartree energ DENC = -21686.18765128
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.68824103
PAW double counting = 19027.27245656 -18882.82839523
entropy T*S EENTRO = 0.05148312
eigenvalues EBANDS = -2133.49848341
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.10633786 eV
energy without entropy = -383.15782098 energy(sigma->0) = -383.12349890
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1304095E-02 (-0.6770505E-05)
number of electron 184.0000055 magnetization
augmentation part 6.1441811 magnetization
Broyden mixing:
rms(total) = 0.27900E-02 rms(broyden)= 0.27893E-02
rms(prec ) = 0.30642E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4846
6.9965 3.2623 2.2986 1.7122 1.5971 1.4163 1.1418 1.1418 0.9173 0.9173
0.8046 0.8046 0.9462 0.7654 0.7654 0.4431 0.4431 0.3490
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15329.15430575
-Hartree energ DENC = -21686.43392244
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.68691893
PAW double counting = 19027.37523871 -18882.93158381
entropy T*S EENTRO = 0.05139741
eigenvalues EBANDS = -2133.25170211
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.10764195 eV
energy without entropy = -383.15903937 energy(sigma->0) = -383.12477443
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.1109981E-02 (-0.4274030E-05)
number of electron 184.0000055 magnetization
augmentation part 6.1442034 magnetization
Broyden mixing:
rms(total) = 0.14043E-02 rms(broyden)= 0.14023E-02
rms(prec ) = 0.16270E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5871
7.6013 3.7771 2.4524 2.4524 2.0941 1.1551 1.1551 1.1917 0.8239 0.8239
0.9593 0.9593 0.9833 0.8338 0.8338 0.8228 0.4431 0.4431 0.3490
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15329.15430575
-Hartree energ DENC = -21686.51627015
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.68545212
PAW double counting = 19027.55110075 -18883.10766637
entropy T*S EENTRO = 0.05140322
eigenvalues EBANDS = -2133.16878286
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.10875194 eV
energy without entropy = -383.16015516 energy(sigma->0) = -383.12588634
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.1496924E-02 (-0.7680241E-05)
number of electron 184.0000055 magnetization
augmentation part 6.1442165 magnetization
Broyden mixing:
rms(total) = 0.72031E-03 rms(broyden)= 0.71881E-03
rms(prec ) = 0.86562E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5892
7.8425 4.3439 2.4727 2.4727 1.5891 1.3775 1.1604 1.1604 1.1950 0.9369
0.9369 0.8048 0.8048 0.8999 0.8999 0.8258 0.8258 0.4431 0.4431 0.3490
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15329.15430575
-Hartree energ DENC = -21686.68527455
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.68223823
PAW double counting = 19027.73582405 -18883.29253049
entropy T*S EENTRO = 0.05139784
eigenvalues EBANDS = -2132.99791529
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.11024886 eV
energy without entropy = -383.16164670 energy(sigma->0) = -383.12738147
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 246
total energy-change (2. order) :-0.3350075E-03 (-0.1047031E-05)
number of electron 184.0000055 magnetization
augmentation part 6.1441873 magnetization
Broyden mixing:
rms(total) = 0.89366E-03 rms(broyden)= 0.89205E-03
rms(prec ) = 0.10418E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6487
8.2276 4.6013 2.6114 2.6114 1.8867 1.8867 1.1476 1.1476 1.1898 1.1898
0.3490 0.4431 0.4431 0.8161 0.8161 0.9466 0.9466 0.9593 0.8349 0.8349
0.7335
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15329.15430575
-Hartree energ DENC = -21686.74994932
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.68240629
PAW double counting = 19028.28126393 -18883.83810356
entropy T*S EENTRO = 0.05139025
eigenvalues EBANDS = -2132.93360281
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.11058387 eV
energy without entropy = -383.16197411 energy(sigma->0) = -383.12771395
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.3438428E-03 (-0.1643485E-05)
number of electron 184.0000055 magnetization
augmentation part 6.1441541 magnetization
Broyden mixing:
rms(total) = 0.44765E-03 rms(broyden)= 0.44314E-03
rms(prec ) = 0.51565E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6659
8.3848 5.1806 2.6180 2.6180 1.9997 1.9997 1.1035 1.1035 1.2293 1.2293
0.3490 0.4431 0.4431 1.0248 1.0248 0.8140 0.8140 1.0258 0.8438 0.8438
0.7783 0.7783
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15329.15430575
-Hartree energ DENC = -21686.77076627
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.68156357
PAW double counting = 19027.79658697 -18883.35323864
entropy T*S EENTRO = 0.05133173
eigenvalues EBANDS = -2132.91241641
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.11092771 eV
energy without entropy = -383.16225944 energy(sigma->0) = -383.12803829
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1540655E-03 (-0.5824111E-06)
number of electron 184.0000055 magnetization
augmentation part 6.1441492 magnetization
Broyden mixing:
rms(total) = 0.33006E-03 rms(broyden)= 0.32975E-03
rms(prec ) = 0.37407E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6351
8.3975 5.1884 2.6704 2.6704 1.9961 1.9961 1.2265 1.2265 1.1731 1.1731
0.9569 0.9569 0.3490 0.4431 0.4431 1.0021 0.8241 0.8241 0.8607 0.8607
0.8224 0.8224 0.7247
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15329.15430575
-Hartree energ DENC = -21686.78691240
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.68170316
PAW double counting = 19027.82233122 -18883.37903517
entropy T*S EENTRO = 0.05134681
eigenvalues EBANDS = -2132.89652674
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.11108178 eV
energy without entropy = -383.16242858 energy(sigma->0) = -383.12819738
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.5214662E-04 (-0.2001766E-06)
number of electron 184.0000055 magnetization
augmentation part 6.1441532 magnetization
Broyden mixing:
rms(total) = 0.15084E-03 rms(broyden)= 0.15032E-03
rms(prec ) = 0.18489E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7150
8.5525 5.8649 3.1199 2.4895 2.0753 2.0753 1.7339 1.7339 1.0648 1.0648
0.3490 0.4431 0.4431 0.8191 0.8191 1.0625 1.0625 1.0904 0.9480 0.9480
0.8722 0.8722 0.9118 0.7433
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15329.15430575
-Hartree energ DENC = -21686.79188240
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.68168164
PAW double counting = 19027.63254015 -18883.18922366
entropy T*S EENTRO = 0.05135426
eigenvalues EBANDS = -2132.89161527
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.11113392 eV
energy without entropy = -383.16248819 energy(sigma->0) = -383.12825201
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.7331776E-04 (-0.3603289E-06)
number of electron 184.0000055 magnetization
augmentation part 6.1441733 magnetization
Broyden mixing:
rms(total) = 0.20424E-03 rms(broyden)= 0.20403E-03
rms(prec ) = 0.21988E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6812
8.6019 5.9373 3.1982 2.4859 2.4859 1.6567 1.6567 1.7795 1.0269 1.0269
0.3490 0.4431 0.4431 0.8174 0.8174 0.9422 0.9422 1.0806 1.0806 0.9025
0.9025 0.9273 0.9273 0.8244 0.7736
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15329.15430575
-Hartree energ DENC = -21686.80177361
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.68163366
PAW double counting = 19027.58241416 -18883.13909357
entropy T*S EENTRO = 0.05135489
eigenvalues EBANDS = -2132.88175411
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.11120724 eV
energy without entropy = -383.16256213 energy(sigma->0) = -383.12832554
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.9378758E-05 (-0.9392469E-07)
number of electron 184.0000055 magnetization
augmentation part 6.1441733 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15329.15430575
-Hartree energ DENC = -21686.80640903
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.68169053
PAW double counting = 19027.62738915 -18883.18408669
entropy T*S EENTRO = 0.05135329
eigenvalues EBANDS = -2132.87716522
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.11121662 eV
energy without entropy = -383.16256991 energy(sigma->0) = -383.12833438
--------------------------------------------------------------------------------------------------------
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 -57.5458 2 -57.3893 3 -57.9412 4 -57.6418 5 -57.5161
6 -58.0617 7 -93.0170 8 -93.4895 9 -92.9851 10 -92.7301
11 -92.7453 12 -93.1616 13 -93.6060 14 -93.1404 15 -92.8164
16 -92.7651 17 -79.3252 18 -79.6569 19 -80.4028 20 -80.2129
21 -79.6298 22 -79.8345 23 -80.5359 24 -80.3106 25 -71.9414
26 -72.2098 27 -72.1597 28 -71.9344 29 -72.1488 30 -72.3019
31 -41.6682 32 -41.5732 33 -43.3714 34 -41.1854 35 -41.1399
36 -41.2461 37 -41.7384 38 -41.7741 39 -41.7069 40 -44.7221
41 -44.6568 42 -39.6768 43 -39.7130 44 -39.7470 45 -39.6625
46 -39.7171 47 -39.8032 48 -42.9112 49 -42.9273 50 -42.8127
51 -42.9050 52 -41.8331 53 -41.7638 54 -43.6187 55 -41.4537
56 -41.4962 57 -41.5041 58 -41.8527 59 -41.8750 60 -41.8216
61 -44.8594 62 -44.7710 63 -39.9465 64 -39.8421 65 -39.8477
66 -39.8371 67 -39.7101 68 -39.7930 69 -42.9058 70 -42.9044
71 -43.0145 72 -43.0323
E-fermi : -5.1719 XC(G=0): -1.0225 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.1019 2.00000
2 -24.9752 2.00000
3 -24.5535 2.00000
4 -24.4172 2.00000
5 -24.2232 2.00000
6 -24.0235 2.00000
7 -23.7002 2.00000
8 -23.4889 2.00000
9 -20.6022 2.00000
10 -20.4992 2.00000
11 -20.3368 2.00000
12 -20.3168 2.00000
13 -19.5446 2.00000
14 -19.5088 2.00000
15 -17.3753 2.00000
16 -17.1974 2.00000
17 -16.9059 2.00000
18 -16.6666 2.00000
19 -16.4785 2.00000
20 -16.2411 2.00000
21 -13.7489 2.00000
22 -13.5595 2.00000
23 -13.4083 2.00000
24 -13.1876 2.00000
25 -12.7923 2.00000
26 -12.7557 2.00000
27 -12.5936 2.00000
28 -12.4792 2.00000
29 -12.2916 2.00000
30 -12.0698 2.00000
31 -11.7373 2.00000
32 -11.5587 2.00000
33 -11.4258 2.00000
34 -11.3346 2.00000
35 -11.3117 2.00000
36 -11.1967 2.00000
37 -10.5811 2.00000
38 -10.5111 2.00000
39 -10.3209 2.00000
40 -10.1521 2.00000
41 -10.0839 2.00000
42 -9.9037 2.00000
43 -9.8906 2.00000
44 -9.7557 2.00000
45 -9.7033 2.00000
46 -9.6685 2.00000
47 -9.5843 2.00000
48 -9.5279 2.00000
49 -9.4700 2.00000
50 -9.3974 2.00000
51 -9.3354 2.00000
52 -9.2482 2.00000
53 -9.1370 2.00000
54 -9.0554 2.00000
55 -9.0452 2.00000
56 -8.8825 2.00000
57 -8.8645 2.00000
58 -8.6818 2.00000
59 -8.6353 2.00000
60 -8.6068 2.00000
61 -8.5070 2.00000
62 -8.4013 2.00000
63 -8.1986 2.00000
64 -8.1669 2.00000
65 -8.1589 2.00000
66 -8.0278 2.00000
67 -7.9137 2.00000
68 -7.8766 2.00000
69 -7.8378 2.00000
70 -7.7570 2.00000
71 -7.5417 2.00000
72 -7.4782 2.00000
73 -7.4439 2.00000
74 -7.3266 2.00000
75 -7.2168 2.00000
76 -7.1383 2.00000
77 -7.0428 2.00000
78 -6.9903 2.00000
79 -6.9066 2.00000
80 -6.8432 2.00000
81 -6.8089 2.00000
82 -6.6979 2.00000
83 -6.6776 2.00000
84 -6.5049 2.00000
85 -6.1196 2.00000
86 -6.0581 2.00000
87 -5.8897 2.00000
88 -5.8315 2.00003
89 -5.4032 2.06936
90 -5.3774 2.05557
91 -5.3375 1.99392
92 -5.3015 1.88111
93 -0.8379 -0.00000
94 -0.7418 -0.00000
95 -0.4009 -0.00000
96 -0.2746 -0.00000
97 -0.1872 -0.00000
98 -0.1094 -0.00000
99 -0.0256 -0.00000
100 0.0212 -0.00000
101 0.1695 0.00000
102 0.2474 0.00000
103 0.2685 0.00000
104 0.3484 0.00000
105 0.3819 0.00000
106 0.4190 0.00000
107 0.5181 0.00000
108 0.5648 0.00000
109 0.5861 0.00000
110 0.6221 0.00000
111 0.6704 0.00000
112 0.6738 0.00000
113 0.7010 0.00000
114 0.7231 0.00000
115 0.7643 0.00000
116 0.7926 0.00000
117 0.8108 0.00000
118 0.8336 0.00000
119 0.8486 0.00000
120 0.8835 0.00000
121 0.9076 0.00000
122 0.9337 0.00000
123 0.9753 0.00000
124 1.0630 0.00000
125 1.0708 0.00000
126 1.0824 0.00000
127 1.1162 0.00000
128 1.1424 0.00000
129 1.1717 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
10.177 13.533 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.533 17.995 0.002 0.004 -0.002 -0.006 -0.014 0.005
0.001 0.002 -4.314 0.001 -0.003 8.442 -0.003 0.005
0.003 0.004 0.001 -4.312 0.001 -0.003 8.437 -0.002
-0.001 -0.002 -0.003 0.001 -4.308 0.005 -0.002 8.431
-0.004 -0.006 8.442 -0.003 0.005 -18.655 0.005 -0.010
-0.010 -0.014 -0.003 8.437 -0.002 0.005 -18.646 0.003
0.004 0.005 0.005 -0.002 8.431 -0.010 0.003 -18.633
total augmentation occupancy for first ion, spin component: 1
7.245 -3.069 0.100 0.201 -0.040 0.015 0.031 -0.007
-3.069 1.327 -0.076 -0.158 0.038 -0.008 -0.017 0.004
0.100 -0.076 1.591 -0.000 -0.005 0.137 -0.003 0.005
0.201 -0.158 -0.000 1.586 0.001 -0.003 0.131 -0.002
-0.040 0.038 -0.005 0.001 1.601 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
-0.007 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 4800.47963 4662.17234 5866.48960 711.79115 -480.02703 1209.09828
Hartree 6755.46575 6789.71865 8141.63888 620.79719 -409.11363 1169.72495
E(xc) -724.12153 -724.59143 -724.37155 0.20770 -0.30098 -0.02301
Local -13544.79171-13441.23943-15978.89784 -1327.45905 868.27961 -2382.63931
n-local -65.51096 -61.69709 -63.80483 -0.53410 -0.06843 -2.03774
augment 10.83700 10.10575 10.01902 -0.31651 1.40777 0.01047
Kinetic 2748.92625 2742.67141 2725.52105 -2.45554 20.34800 7.84350
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -5.9528230 -10.0970605 -10.6429226 2.0308470 0.5253112 1.9771384
in kB -1.0597198 -1.7974757 -1.8946499 0.3615308 0.0935157 0.3519696
external PRESSURE = -1.5839485 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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0.638E+02 0.184E+03 0.283E+02 -.635E+02 -.181E+03 -.281E+02 -.316E+00 -.306E+01 -.268E+00 0.119E-03 -.165E-03 -.106E-03
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-.383E+02 -.908E+02 -.714E+02 0.386E+02 0.970E+02 0.772E+02 -.318E+00 -.605E+01 -.574E+01 -.178E-04 0.429E-04 0.127E-03
-.490E+02 0.155E+02 0.523E+02 0.497E+02 -.156E+02 -.553E+02 -.723E+00 0.135E+00 0.300E+01 0.173E-04 -.240E-04 -.245E-04
-.738E+02 0.261E+02 -.192E+02 0.762E+02 -.270E+02 0.210E+02 -.244E+01 0.815E+00 -.172E+01 -.235E-04 -.567E-04 0.138E-04
0.354E+02 0.475E+02 0.133E+01 -.380E+02 -.488E+02 -.330E+00 0.264E+01 0.134E+01 -.995E+00 0.273E-05 -.267E-05 -.838E-05
0.460E+01 0.324E+01 0.549E+02 -.515E+01 -.142E+01 -.574E+02 0.544E+00 -.180E+01 0.250E+01 0.422E-05 -.939E-05 -.284E-05
0.309E+02 -.344E+00 -.322E+02 -.332E+02 0.236E+01 0.324E+02 0.232E+01 -.202E+01 -.226E+00 0.696E-04 -.384E-04 0.812E-04
0.159E+02 0.599E+02 -.260E+02 -.170E+02 -.628E+02 0.264E+02 0.111E+01 0.286E+01 -.395E+00 0.595E-04 0.626E-04 0.209E-05
-.306E+02 -.572E+02 -.569E+02 0.319E+02 0.641E+02 0.586E+02 -.127E+01 -.686E+01 -.171E+01 -.720E-04 -.276E-03 -.531E-04
-.778E+02 0.581E+02 -.460E+02 0.835E+02 -.622E+02 0.475E+02 -.565E+01 0.414E+01 -.152E+01 -.239E-03 0.170E-03 -.923E-04
-.718E+02 0.122E+02 0.652E+02 0.770E+02 -.106E+02 -.699E+02 -.516E+01 -.157E+01 0.475E+01 -.234E-04 0.598E-04 0.456E-04
-.365E+02 0.841E+02 -.327E+02 0.385E+02 -.895E+02 0.371E+02 -.196E+01 0.537E+01 -.433E+01 -.255E-04 0.907E-04 0.252E-04
-----------------------------------------------------------------------------------------------
0.347E+02 -.553E+02 -.325E+02 -.185E-12 0.000E+00 0.462E-12 -.347E+02 0.553E+02 0.325E+02 0.111E-02 -.411E-02 -.614E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.63597 10.51526 5.03883 -0.006067 -0.003511 -0.009489
8.19489 7.91133 4.30669 -0.000058 -0.007435 0.003781
4.28882 9.09082 3.55760 0.005153 0.006714 -0.003279
19.22496 12.82094 7.15136 0.107906 -0.059601 0.009604
16.42194 11.68257 7.30249 -0.163295 0.014592 -0.051310
17.67300 15.54212 7.14853 0.003378 -0.008037 0.002162
8.25376 9.77550 4.41185 -0.044096 -0.014427 -0.023264
5.23661 10.68467 3.82391 -0.013062 0.005449 0.001540
10.99058 10.76305 5.54746 -0.011608 -0.041420 -0.001749
13.61111 9.44886 5.50370 -0.099295 -0.132743 -0.235928
11.41863 8.40782 7.42794 0.002783 0.085848 -0.014749
18.06340 11.54692 6.46701 -0.027816 -0.024065 0.046909
19.10623 14.54185 6.47539 0.066619 0.007157 -0.005526
18.89775 8.46322 6.37739 0.024841 0.083291 0.074275
16.94797 6.44128 5.32198 0.047092 0.004994 0.056482
16.79435 7.35933 8.24866 0.026609 0.029371 0.060841
8.63043 10.43426 2.94317 -0.010818 -0.005047 -0.018334
9.44654 10.18598 5.47631 -0.054779 0.036631 0.033660
5.97083 11.20536 2.41052 -0.010019 0.016110 -0.010902
4.17461 11.90527 4.22909 -0.018427 -0.003297 0.014429
17.89238 11.69793 4.82111 0.005991 0.061771 0.144811
18.59258 10.02560 6.79364 0.145778 -0.010409 -0.000319
18.97385 14.31672 4.82009 0.017641 0.010611 0.010959
20.53074 15.36829 6.71140 0.048720 0.074999 -0.054602
12.00865 9.48682 6.17694 0.029530 -0.039393 -0.104785
10.54992 9.17274 8.70784 0.035743 -0.051429 -0.034221
14.09348 11.10647 5.46695 0.032928 -0.036547 0.024542
17.53447 7.42895 6.65315 -0.020315 -0.051280 -0.085359
17.85646 7.73615 9.54759 0.031052 -0.018356 0.023509
17.99616 5.18578 4.75856 -0.031072 0.041262 0.014282
6.28751 9.94300 5.91573 -0.002138 0.000908 0.002224
6.87203 11.53188 5.40069 0.002650 0.000612 -0.002189
7.86585 10.83956 2.48233 0.006185 -0.005491 0.001291
8.03969 7.45093 5.29400 -0.004108 -0.002165 -0.000529
9.14629 7.52998 3.90522 -0.004693 0.000235 0.001246
7.39144 7.57016 3.63591 0.001152 0.001268 0.001599
3.49325 9.21521 2.80682 0.001373 0.002158 0.000254
3.82239 8.73659 4.49056 -0.000443 0.005384 -0.002011
4.96019 8.29393 3.20360 -0.004410 -0.004182 -0.001210
5.41376 11.66407 1.76140 0.005692 -0.006740 0.013130
3.32268 11.65815 4.61991 0.014252 -0.006416 -0.004585
11.48338 11.15739 4.20199 -0.060992 -0.008865 -0.029727
10.96568 11.93606 6.46930 0.004764 0.004897 0.000023
14.39033 8.46084 6.33036 -0.015737 0.152642 -0.103898
13.72414 9.06461 4.06034 -0.133509 -0.182976 0.064744
10.48185 7.42952 6.81711 -0.070900 -0.089731 0.023197
12.61374 7.73307 8.00589 -0.006287 -0.013420 0.014872
9.60386 9.50392 8.53542 -0.020505 0.019364 0.016725
11.03351 9.78328 9.36262 -0.018221 0.005513 0.001521
14.93375 11.33369 4.93449 -0.036988 0.068305 -0.191665
14.18376 11.53804 6.38356 -0.130484 0.159608 0.011085
19.05028 12.82950 8.24043 0.141943 0.039013 0.012404
20.23922 12.44093 6.96794 0.252436 0.123820 0.068770
18.27379 12.53047 4.46468 -0.074626 -0.049892 0.046061
16.36574 11.49436 8.38311 0.271085 0.177318 0.026623
15.91835 10.83508 6.82910 -0.377566 -0.040360 0.099939
15.89265 12.62104 7.04206 0.100474 -0.269160 0.149762
17.64981 16.55087 6.70783 0.004423 -0.001121 -0.004775
17.73367 15.65407 8.24268 0.008633 -0.002499 -0.005588
16.70972 15.06133 6.92143 0.005054 -0.008847 -0.006887
19.21006 15.06572 4.25091 -0.000829 0.013949 -0.032467
20.53877 16.06517 7.38269 0.016853 0.072271 0.040837
19.24056 8.37165 4.92765 0.008821 -0.029888 -0.042414
20.07288 8.06538 7.20254 0.021408 -0.043475 -0.005056
15.69635 5.80463 5.81697 -0.020999 -0.018623 0.003798
16.70296 7.30105 4.13280 -0.007354 0.019568 -0.031727
15.68480 8.35032 8.35799 0.011581 -0.010570 0.014892
16.27799 5.97210 8.42476 -0.002660 -0.019579 -0.005998
18.04665 8.70828 9.77792 -0.002373 -0.021511 -0.003740
18.66536 7.15406 9.75172 -0.005426 0.017206 0.001290
18.73655 5.41170 4.09842 0.000075 -0.007220 -0.004987
18.28399 4.43257 5.37911 0.001359 -0.013109 -0.004806
-----------------------------------------------------------------------------------
total drift: 0.071413 -0.025663 0.030707
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.1112166193 eV
energy without entropy= -383.1625699103 energy(sigma->0) = -383.12833438
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.672 1.492 0.013 2.177
2 0.672 1.505 0.017 2.194
3 0.672 1.504 0.017 2.192
4 0.673 1.507 0.013 2.194
5 0.674 1.518 0.017 2.209
6 0.671 1.504 0.017 2.192
7 0.667 0.961 0.335 1.963
8 0.672 0.958 0.318 1.948
9 0.679 0.961 0.267 1.907
10 0.682 0.988 0.238 1.908
11 0.680 0.984 0.236 1.899
12 0.668 0.974 0.345 1.987
13 0.672 0.962 0.320 1.955
14 0.674 0.967 0.275 1.916
15 0.679 0.980 0.235 1.894
16 0.680 0.981 0.237 1.898
17 1.244 2.950 0.010 4.204
18 1.236 2.972 0.005 4.214
19 1.242 2.953 0.010 4.204
20 1.245 2.944 0.010 4.199
21 1.244 2.944 0.010 4.199
22 1.234 2.980 0.004 4.218
23 1.242 2.953 0.010 4.204
24 1.245 2.946 0.011 4.202
25 0.974 2.197 0.006 3.177
26 0.963 2.235 0.014 3.212
27 0.976 2.223 0.015 3.215
28 0.975 2.195 0.006 3.176
29 0.961 2.241 0.014 3.216
30 0.964 2.232 0.014 3.210
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 0.150 0.001 0.000 0.151
45 0.151 0.001 0.000 0.152
46 0.153 0.001 0.000 0.153
47 0.152 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.160 0.004 0.000 0.164
51 0.162 0.004 0.000 0.167
52 0.159 0.002 0.000 0.162
53 0.159 0.002 0.000 0.162
54 0.148 0.006 0.000 0.154
55 0.161 0.002 0.000 0.164
56 0.163 0.002 0.000 0.166
57 0.161 0.002 0.000 0.163
58 0.161 0.002 0.000 0.163
59 0.161 0.002 0.000 0.163
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.162
63 0.152 0.001 0.000 0.153
64 0.153 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.152 0.001 0.000 0.152
67 0.152 0.001 0.000 0.153
68 0.152 0.001 0.000 0.153
69 0.161 0.004 0.000 0.165
70 0.161 0.004 0.000 0.165
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.13 55.82 3.05 92.00
total amount of memory used by VASP MPI-rank0 563032. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 8000. 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): 706.636
User time (sec): 639.435
System time (sec): 67.201
Elapsed time (sec): 709.486
Maximum memory used (kb): 1293108.
Average memory used (kb): N/A
Minor page faults: 375476
Major page faults: 0
Voluntary context switches: 12454