iterations/neb0_image09_iter36_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 05:39:19
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 0.233 0.524 0.356- 31 1.10 32 1.11 8 1.82 7 1.85
2 0.287 0.393 0.310- 36 1.10 34 1.10 35 1.10 7 1.87
3 0.156 0.452 0.258- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.672 0.655 0.456- 53 1.12 12 1.49 13 2.12
5 0.615 0.605 0.614-
6 0.577 0.776 0.454- 59 1.11 60 1.11 58 1.13 13 1.99
7 0.285 0.486 0.314- 17 1.65 18 1.67 1 1.85 2 1.87
8 0.188 0.532 0.276- 20 1.65 19 1.67 1 1.82 3 1.87
9 0.371 0.534 0.385- 42 1.45 43 1.57 18 1.63 25 1.81
10 0.420 0.435 0.293- 25 2.09
11 0.387 0.412 0.522- 46 1.54 47 1.57 26 1.69 25 1.76
12 0.641 0.597 0.451- 52 1.42 4 1.49 22 1.92
13 0.633 0.736 0.406- 24 1.67 23 1.68 6 1.99 4 2.12
14 0.620 0.422 0.405- 64 1.49 63 1.55 22 1.70 28 1.76
15 0.553 0.324 0.335- 65 1.51 66 1.51 30 1.72 28 1.74
16 0.550 0.367 0.536- 68 1.52 67 1.53 29 1.63 28 1.84
17 0.300 0.515 0.215- 33 0.99 7 1.65
18 0.318 0.516 0.394- 9 1.63 7 1.67
19 0.213 0.561 0.184- 40 0.98 8 1.67
20 0.152 0.591 0.306- 41 0.98 8 1.65
21 0.569 0.597 0.364-
22 0.626 0.505 0.429- 14 1.70 12 1.92
23 0.622 0.719 0.298- 61 1.00 13 1.68
24 0.675 0.790 0.416- 62 1.02 13 1.67
25 0.393 0.453 0.419- 11 1.76 9 1.81 10 2.09
26 0.363 0.454 0.607- 48 1.03 49 1.04 11 1.69
27 0.351 0.588 0.170-
28 0.572 0.375 0.422- 15 1.74 14 1.76 16 1.84
29 0.587 0.387 0.613- 69 1.01 70 1.07 16 1.63
30 0.586 0.261 0.293- 71 1.01 72 1.02 15 1.72
31 0.223 0.495 0.415- 1 1.10
32 0.243 0.574 0.380- 1 1.11
33 0.276 0.540 0.185- 17 0.99
34 0.281 0.369 0.375- 2 1.10
35 0.318 0.373 0.284- 2 1.10
36 0.260 0.376 0.265- 2 1.10
37 0.130 0.459 0.209- 3 1.10
38 0.141 0.435 0.321- 3 1.10
39 0.178 0.411 0.235- 3 1.10
40 0.193 0.582 0.139- 19 0.98
41 0.124 0.578 0.332- 20 0.98
42 0.384 0.552 0.295- 9 1.45
43 0.381 0.593 0.452- 9 1.57
44 0.487 0.473 0.396-
45 0.454 0.376 0.232-
46 0.357 0.355 0.487- 11 1.54
47 0.433 0.383 0.554- 11 1.57
48 0.332 0.474 0.594- 26 1.03
49 0.380 0.488 0.648- 26 1.04
50 0.439 0.555 0.287-
51 0.273 0.614 0.215-
52 0.638 0.647 0.518- 12 1.42
53 0.709 0.656 0.459- 4 1.12
54 0.583 0.621 0.287-
55 0.605 0.636 0.703-
56 0.685 0.482 0.627-
57 0.553 0.585 0.511-
58 0.576 0.828 0.424- 6 1.13
59 0.578 0.785 0.527- 6 1.11
60 0.544 0.755 0.439- 6 1.11
61 0.626 0.756 0.255- 23 1.00
62 0.673 0.815 0.474- 24 1.02
63 0.628 0.418 0.303- 14 1.55
64 0.659 0.401 0.460- 14 1.49
65 0.510 0.291 0.366- 15 1.51
66 0.543 0.368 0.256- 15 1.51
67 0.516 0.420 0.563- 16 1.53
68 0.530 0.298 0.541- 16 1.52
69 0.588 0.435 0.633- 29 1.01
70 0.615 0.359 0.636- 29 1.07
71 0.611 0.273 0.250- 30 1.01
72 0.595 0.222 0.333- 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)
0.233097770 0.523807150 0.356011130
0.286717490 0.392851890 0.309809220
0.156472180 0.452024890 0.258323480
0.671658620 0.655417640 0.456099040
0.614882410 0.605449930 0.614406940
0.577297440 0.776344020 0.454049520
0.285204470 0.486128400 0.314100040
0.187621180 0.531920870 0.276001670
0.371332040 0.534393900 0.384914600
0.419896990 0.434552750 0.292983850
0.387430060 0.412197470 0.521932620
0.641184610 0.596819380 0.451043990
0.633015150 0.735871610 0.405567990
0.620332590 0.421954980 0.405136530
0.552902070 0.323584250 0.335464420
0.550358940 0.367447270 0.536401010
0.299841350 0.514986690 0.214934510
0.318448110 0.515881730 0.393836660
0.212533520 0.561352980 0.184102650
0.152154000 0.591077220 0.305692510
0.569109580 0.596912190 0.363949690
0.626300070 0.504829830 0.428545220
0.621608800 0.718745320 0.298263210
0.675177110 0.790064790 0.415558430
0.392683120 0.453327290 0.418506640
0.363379250 0.453504390 0.607256790
0.351035830 0.587942660 0.169530660
0.571625700 0.374511180 0.422063790
0.586593070 0.386993560 0.613120480
0.586175680 0.260887300 0.293237150
0.223135430 0.494794030 0.415152110
0.243282400 0.573992730 0.380109240
0.275512210 0.539779210 0.185199540
0.281337340 0.369217390 0.374898180
0.318341800 0.373201230 0.283505470
0.260054040 0.376309970 0.265023290
0.129909490 0.458840290 0.208532600
0.140826070 0.435340670 0.321085550
0.178448570 0.411438500 0.235462920
0.192877890 0.581889500 0.139397550
0.123714820 0.577632180 0.332291670
0.384036340 0.551754110 0.294761240
0.381218130 0.592721380 0.452323940
0.487382780 0.473247320 0.396121250
0.453897020 0.375525090 0.231999740
0.357368400 0.355414240 0.487475830
0.433153710 0.383077900 0.554351820
0.332398110 0.473522140 0.594427030
0.379620630 0.487545380 0.648056320
0.439005910 0.555343140 0.286840280
0.272787240 0.613657690 0.215019650
0.637873510 0.646784120 0.518185920
0.708902020 0.655664010 0.458963350
0.583006460 0.621006290 0.286569570
0.604559020 0.636308510 0.703078120
0.684508530 0.482267570 0.627374870
0.553161150 0.585173840 0.511393290
0.575668910 0.827967750 0.423980080
0.578277840 0.784725510 0.527104590
0.543907530 0.755111350 0.438887090
0.625996900 0.756067820 0.254990900
0.672651770 0.815345690 0.474457500
0.628137210 0.418009100 0.303364050
0.659052290 0.400593330 0.459971630
0.510215840 0.291471320 0.366422550
0.543228860 0.367937550 0.256237310
0.515814180 0.419691750 0.563395020
0.529500250 0.298407660 0.540973010
0.588487730 0.435099030 0.633069180
0.614718660 0.359094010 0.635823600
0.610517740 0.272527260 0.249704810
0.595113930 0.222022270 0.332981830
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)
0.23309777 0.52380715 0.35601113
0.28671749 0.39285189 0.30980922
0.15647218 0.45202489 0.25832348
0.67165862 0.65541764 0.45609904
0.61488241 0.60544993 0.61440694
0.57729744 0.77634402 0.45404952
0.28520447 0.48612840 0.31410004
0.18762118 0.53192087 0.27600167
0.37133204 0.53439390 0.38491460
0.41989699 0.43455275 0.29298385
0.38743006 0.41219747 0.52193262
0.64118461 0.59681938 0.45104399
0.63301515 0.73587161 0.40556799
0.62033259 0.42195498 0.40513653
0.55290207 0.32358425 0.33546442
0.55035894 0.36744727 0.53640101
0.29984135 0.51498669 0.21493451
0.31844811 0.51588173 0.39383666
0.21253352 0.56135298 0.18410265
0.15215400 0.59107722 0.30569251
0.56910958 0.59691219 0.36394969
0.62630007 0.50482983 0.42854522
0.62160880 0.71874532 0.29826321
0.67517711 0.79006479 0.41555843
0.39268312 0.45332729 0.41850664
0.36337925 0.45350439 0.60725679
0.35103583 0.58794266 0.16953066
0.57162570 0.37451118 0.42206379
0.58659307 0.38699356 0.61312048
0.58617568 0.26088730 0.29323715
0.22313543 0.49479403 0.41515211
0.24328240 0.57399273 0.38010924
0.27551221 0.53977921 0.18519954
0.28133734 0.36921739 0.37489818
0.31834180 0.37320123 0.28350547
0.26005404 0.37630997 0.26502329
0.12990949 0.45884029 0.20853260
0.14082607 0.43534067 0.32108555
0.17844857 0.41143850 0.23546292
0.19287789 0.58188950 0.13939755
0.12371482 0.57763218 0.33229167
0.38403634 0.55175411 0.29476124
0.38121813 0.59272138 0.45232394
0.48738278 0.47324732 0.39612125
0.45389702 0.37552509 0.23199974
0.35736840 0.35541424 0.48747583
0.43315371 0.38307790 0.55435182
0.33239811 0.47352214 0.59442703
0.37962063 0.48754538 0.64805632
0.43900591 0.55534314 0.28684028
0.27278724 0.61365769 0.21501965
0.63787351 0.64678412 0.51818592
0.70890202 0.65566401 0.45896335
0.58300646 0.62100629 0.28656957
0.60455902 0.63630851 0.70307812
0.68450853 0.48226757 0.62737487
0.55316115 0.58517384 0.51139329
0.57566891 0.82796775 0.42398008
0.57827784 0.78472551 0.52710459
0.54390753 0.75511135 0.43888709
0.62599690 0.75606782 0.25499090
0.67265177 0.81534569 0.47445750
0.62813721 0.41800910 0.30336405
0.65905229 0.40059333 0.45997163
0.51021584 0.29147132 0.36642255
0.54322886 0.36793755 0.25623731
0.51581418 0.41969175 0.56339502
0.52950025 0.29840766 0.54097301
0.58848773 0.43509903 0.63306918
0.61471866 0.35909401 0.63582360
0.61051774 0.27252726 0.24970481
0.59511393 0.22202227 0.33298183
position of ions in cartesian coordinates (Angst):
6.99293310 10.47614300 5.34016695
8.60152470 7.85703780 4.64713830
4.69416540 9.04049780 3.87485220
20.14975860 13.10835280 6.84148560
18.44647230 12.10899860 9.21610410
17.31892320 15.52688040 6.81074280
8.55613410 9.72256800 4.71150060
5.62863540 10.63841740 4.14002505
11.13996120 10.68787800 5.77371900
12.59690970 8.69105500 4.39475775
11.62290180 8.24394940 7.82898930
19.23553830 11.93638760 6.76565985
18.99045450 14.71743220 6.08351985
18.60997770 8.43909960 6.07704795
16.58706210 6.47168500 5.03196630
16.51076820 7.34894540 8.04601515
8.99524050 10.29973380 3.22401765
9.55344330 10.31763460 5.90754990
6.37600560 11.22705960 2.76153975
4.56462000 11.82154440 4.58538765
17.07328740 11.93824380 5.45924535
18.78900210 10.09659660 6.42817830
18.64826400 14.37490640 4.47394815
20.25531330 15.80129580 6.23337645
11.78049360 9.06654580 6.27759960
10.90137750 9.07008780 9.10885185
10.53107490 11.75885320 2.54295990
17.14877100 7.49022360 6.33095685
17.59779210 7.73987120 9.19680720
17.58527040 5.21774600 4.39855725
6.69406290 9.89588060 6.22728165
7.29847200 11.47985460 5.70163860
8.26536630 10.79558420 2.77799310
8.44012020 7.38434780 5.62347270
9.55025400 7.46402460 4.25258205
7.80162120 7.52619940 3.97534935
3.89728470 9.17680580 3.12798900
4.22478210 8.70681340 4.81628325
5.35345710 8.22877000 3.53194380
5.78633670 11.63779000 2.09096325
3.71144460 11.55264360 4.98437505
11.52109020 11.03508220 4.42141860
11.43654390 11.85442760 6.78485910
14.62148340 9.46494640 5.94181875
13.61691060 7.51050180 3.47999610
10.72105200 7.10828480 7.31213745
12.99461130 7.66155800 8.31527730
9.97194330 9.47044280 8.91640545
11.38861890 9.75090760 9.72084480
13.17017730 11.10686280 4.30260420
8.18361720 12.27315380 3.22529475
19.13620530 12.93568240 7.77278880
21.26706060 13.11328020 6.88445025
17.49019380 12.42012580 4.29854355
18.13677060 12.72617020 10.54617180
20.53525590 9.64535140 9.41062305
16.59483450 11.70347680 7.67089935
17.27006730 16.55935500 6.35970120
17.34833520 15.69451020 7.90656885
16.31722590 15.10222700 6.58330635
18.77990700 15.12135640 3.82486350
20.17955310 16.30691380 7.11686250
18.84411630 8.36018200 4.55046075
19.77156870 8.01186660 6.89957445
15.30647520 5.82942640 5.49633825
16.29686580 7.35875100 3.84355965
15.47442540 8.39383500 8.45092530
15.88500750 5.96815320 8.11459515
17.65463190 8.70198060 9.49603770
18.44155980 7.18188020 9.53735400
18.31553220 5.45054520 3.74557215
17.85341790 4.44044540 4.99472745
--------------------------------------------------------------------------------------------------------
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 563005. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7973. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 97 NGY = 65 NGZ = 49
(NGX =300 NGY =196 NGZ =160)
gives a total of 308945 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 184.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2384
Maximum index for augmentation-charges 1428 (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) : 0.1375952E+04 (-0.4360443E+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 = 14283.92515558
-Hartree energ DENC = -19919.26076014
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 414.96072462
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01365764
eigenvalues EBANDS = -1049.53666328
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1375.95206661 eV
energy without entropy = 1375.93840897 energy(sigma->0) = 1375.94751406
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.1153977E+04 (-0.1086183E+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 = 14283.92515558
-Hartree energ DENC = -19919.26076014
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 414.96072462
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03703458
eigenvalues EBANDS = -2203.53747386
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 221.97463298 eV
energy without entropy = 221.93759839 energy(sigma->0) = 221.96228812
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.5309180E+03 (-0.5226014E+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 = 14283.92515558
-Hartree energ DENC = -19919.26076014
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 414.96072462
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.08602594
eigenvalues EBANDS = -2734.33242621
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -308.94337990 eV
energy without entropy = -308.85735396 energy(sigma->0) = -308.91470459
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7203130E+02 (-0.7054070E+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 = 14283.92515558
-Hartree energ DENC = -19919.26076014
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 414.96072462
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.05868037
eigenvalues EBANDS = -2806.39107539
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.97468350 eV
energy without entropy = -380.91600314 energy(sigma->0) = -380.95512338
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.2170353E+01 (-0.2151592E+01)
number of electron 184.0000114 magnetization
augmentation part 7.8423086 magnetization
Broyden mixing:
rms(total) = 0.41065E+01 rms(broyden)= 0.41038E+01
rms(prec ) = 0.42846E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14283.92515558
-Hartree energ DENC = -19919.26076014
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 414.96072462
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.03915534
eigenvalues EBANDS = -2808.58095371
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.14503681 eV
energy without entropy = -383.10588146 energy(sigma->0) = -383.13198503
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.2837229E+02 (-0.2321289E+02)
number of electron 184.0000082 magnetization
augmentation part 5.0883581 magnetization
Broyden mixing:
rms(total) = 0.31268E+01 rms(broyden)= 0.31241E+01
rms(prec ) = 0.33171E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6725
0.6725
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14283.92515558
-Hartree energ DENC = -20334.56110124
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 438.34839826
PAW double counting = 9525.90368565 -9379.79465220
entropy T*S EENTRO = -0.05776823
eigenvalues EBANDS = -2383.77817079
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -354.77274737 eV
energy without entropy = -354.71497914 energy(sigma->0) = -354.75349130
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.2690232E+01 (-0.1409499E+02)
number of electron 184.0000082 magnetization
augmentation part 6.0020849 magnetization
Broyden mixing:
rms(total) = 0.25208E+01 rms(broyden)= 0.25174E+01
rms(prec ) = 0.27071E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7115
1.0456 0.3775
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14283.92515558
-Hartree energ DENC = -20338.90906492
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 439.18527953
PAW double counting = 11580.03158770 -11433.58121621
entropy T*S EENTRO = -0.01276112
eigenvalues EBANDS = -2377.96320134
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -352.08251518 eV
energy without entropy = -352.06975406 energy(sigma->0) = -352.07826147
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.9059392E+01 (-0.3946940E+01)
number of electron 184.0000107 magnetization
augmentation part 5.4833372 magnetization
Broyden mixing:
rms(total) = 0.19288E+01 rms(broyden)= 0.19268E+01
rms(prec ) = 0.20986E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6917
1.1954 0.5948 0.2848
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14283.92515558
-Hartree energ DENC = -20397.28879704
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 443.03346548
PAW double counting = 13500.60669018 -13354.50360726
entropy T*S EENTRO = -0.01905232
eigenvalues EBANDS = -2314.01868349
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -343.02312327 eV
energy without entropy = -343.00407095 energy(sigma->0) = -343.01677249
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1946567E+01 (-0.6359271E+01)
number of electron 184.0000092 magnetization
augmentation part 5.7784733 magnetization
Broyden mixing:
rms(total) = 0.16887E+01 rms(broyden)= 0.16866E+01
rms(prec ) = 0.18430E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7797
1.5412 0.8176 0.5435 0.2164
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14283.92515558
-Hartree energ DENC = -20441.91723612
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 444.92346764
PAW double counting = 14515.90046012 -14370.00837016
entropy T*S EENTRO = -0.02207842
eigenvalues EBANDS = -2269.11966092
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -341.07655668 eV
energy without entropy = -341.05447826 energy(sigma->0) = -341.06919721
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.1587651E+01 (-0.5262330E+00)
number of electron 184.0000102 magnetization
augmentation part 5.3366929 magnetization
Broyden mixing:
rms(total) = 0.14152E+01 rms(broyden)= 0.14131E+01
rms(prec ) = 0.15835E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7771
1.7485 1.0299 0.4536 0.4536 0.1998
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14283.92515558
-Hartree energ DENC = -20497.44927195
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 447.48667805
PAW double counting = 15764.63736995 -15618.82829559
entropy T*S EENTRO = 0.04748459
eigenvalues EBANDS = -2214.54973195
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -339.48890574 eV
energy without entropy = -339.53639033 energy(sigma->0) = -339.50473394
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.1399950E+01 (-0.2011034E+01)
number of electron 184.0000086 magnetization
augmentation part 5.4805654 magnetization
Broyden mixing:
rms(total) = 0.88850E+00 rms(broyden)= 0.88426E+00
rms(prec ) = 0.97401E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7399
1.8463 1.0574 0.5476 0.5476 0.2604 0.1801
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14283.92515558
-Hartree energ DENC = -20516.01264828
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.43986206
PAW double counting = 16208.76416588 -16062.95836968
entropy T*S EENTRO = -0.08155648
eigenvalues EBANDS = -2195.40727035
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -338.08895566 eV
energy without entropy = -338.00739918 energy(sigma->0) = -338.06177017
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.3984087E+00 (-0.2184043E+00)
number of electron 184.0000090 magnetization
augmentation part 5.5979361 magnetization
Broyden mixing:
rms(total) = 0.64004E+00 rms(broyden)= 0.63834E+00
rms(prec ) = 0.68407E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6807
1.8667 1.0324 0.5237 0.5237 0.3137 0.3137 0.1912
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14283.92515558
-Hartree energ DENC = -20527.49012393
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.78814890
PAW double counting = 16401.11702057 -16255.27904390
entropy T*S EENTRO = -0.00004608
eigenvalues EBANDS = -2183.99336374
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -337.69054701 eV
energy without entropy = -337.69050093 energy(sigma->0) = -337.69053165
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.1951251E+00 (-0.7531778E-01)
number of electron 184.0000090 magnetization
augmentation part 5.5564756 magnetization
Broyden mixing:
rms(total) = 0.50702E+00 rms(broyden)= 0.50661E+00
rms(prec ) = 0.53639E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6178
1.8682 1.0203 0.4880 0.4880 0.3504 0.3504 0.2075 0.1693
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14283.92515558
-Hartree energ DENC = -20533.48796172
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.00196757
PAW double counting = 16458.90870875 -16313.07527478
entropy T*S EENTRO = 0.02301373
eigenvalues EBANDS = -2178.03273669
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -337.49542196 eV
energy without entropy = -337.51843568 energy(sigma->0) = -337.50309320
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.9693177E-01 (-0.2021339E-01)
number of electron 184.0000092 magnetization
augmentation part 5.5593119 magnetization
Broyden mixing:
rms(total) = 0.43224E+00 rms(broyden)= 0.43219E+00
rms(prec ) = 0.45384E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7163
1.7805 0.9606 0.9606 0.6925 0.6925 0.6851 0.1907 0.2421 0.2421
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14283.92515558
-Hartree energ DENC = -20535.87654222
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.08299928
PAW double counting = 16475.38787045 -16329.55495350
entropy T*S EENTRO = 0.03617534
eigenvalues EBANDS = -2175.64090071
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -337.39849019 eV
energy without entropy = -337.43466552 energy(sigma->0) = -337.41054863
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1364383E+00 (-0.7990694E-01)
number of electron 184.0000080 magnetization
augmentation part 5.4538855 magnetization
Broyden mixing:
rms(total) = 0.89665E+00 rms(broyden)= 0.89336E+00
rms(prec ) = 0.98824E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7328
1.9263 1.2327 1.0520 1.0520 0.5152 0.5152 0.3129 0.3129 0.1874 0.2211
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14283.92515558
-Hartree energ DENC = -20552.81971156
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.44886750
PAW double counting = 16527.80933343 -16381.98034675
entropy T*S EENTRO = -0.00689802
eigenvalues EBANDS = -2159.15303429
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -337.53492853 eV
energy without entropy = -337.52803051 energy(sigma->0) = -337.53262919
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 381
total energy-change (2. order) : 0.2228044E+00 (-0.3981369E+00)
number of electron 184.0000096 magnetization
augmentation part 5.6088099 magnetization
Broyden mixing:
rms(total) = 0.40065E+00 rms(broyden)= 0.39728E+00
rms(prec ) = 0.43871E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7071
2.1668 1.2303 0.7877 0.7683 0.7683 0.5461 0.5461 0.2751 0.2751 0.1877
0.2264
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14283.92515558
-Hartree energ DENC = -20563.02422794
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.75076238
PAW double counting = 16616.40577989 -16470.53557380
entropy T*S EENTRO = -0.02892333
eigenvalues EBANDS = -2149.04680246
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -337.31212409 eV
energy without entropy = -337.28320076 energy(sigma->0) = -337.30248298
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.1183777E-01 (-0.6575049E-01)
number of electron 184.0000098 magnetization
augmentation part 5.4745471 magnetization
Broyden mixing:
rms(total) = 0.46615E+00 rms(broyden)= 0.46492E+00
rms(prec ) = 0.51058E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6646
2.1227 1.4331 0.7810 0.7810 0.4975 0.4975 0.4201 0.4201 0.3107 0.3107
0.1884 0.2123
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14283.92515558
-Hartree energ DENC = -20572.57819619
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 450.01934923
PAW double counting = 16683.63202481 -16537.76834176
entropy T*S EENTRO = -0.01733508
eigenvalues EBANDS = -2139.75464850
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -337.30028632 eV
energy without entropy = -337.28295124 energy(sigma->0) = -337.29450796
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.6141382E-01 (-0.4664633E-01)
number of electron 184.0000097 magnetization
augmentation part 5.5571409 magnetization
Broyden mixing:
rms(total) = 0.19876E+00 rms(broyden)= 0.19797E+00
rms(prec ) = 0.21320E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6667
2.0947 1.5646 0.8111 0.8111 0.5588 0.5588 0.4989 0.4989 0.3230 0.3230
0.2333 0.1899 0.2007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14283.92515558
-Hartree energ DENC = -20574.10559863
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 450.00788912
PAW double counting = 16667.18799753 -16521.31663913
entropy T*S EENTRO = -0.00067209
eigenvalues EBANDS = -2138.17871047
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -337.23887250 eV
energy without entropy = -337.23820041 energy(sigma->0) = -337.23864847
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.3151361E-02 (-0.1654227E-02)
number of electron 184.0000095 magnetization
augmentation part 5.5558028 magnetization
Broyden mixing:
rms(total) = 0.17911E+00 rms(broyden)= 0.17886E+00
rms(prec ) = 0.19988E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7415
1.9837 1.9837 0.9984 0.9984 0.8114 0.8114 0.5121 0.5121 0.4094 0.4094
0.2759 0.2759 0.1887 0.2103
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14283.92515558
-Hartree energ DENC = -20577.63109915
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 450.04801680
PAW double counting = 16658.33131563 -16512.45389850
entropy T*S EENTRO = -0.00194932
eigenvalues EBANDS = -2134.69496777
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -337.23572114 eV
energy without entropy = -337.23377182 energy(sigma->0) = -337.23507137
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.1506939E-02 (-0.1090877E-01)
number of electron 184.0000093 magnetization
augmentation part 5.5408318 magnetization
Broyden mixing:
rms(total) = 0.13502E+00 rms(broyden)= 0.13331E+00
rms(prec ) = 0.14566E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7417
2.1427 2.1427 0.9198 0.9198 0.8479 0.7230 0.7230 0.5078 0.5078 0.3669
0.3669 0.2790 0.2790 0.1887 0.2104
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14283.92515558
-Hartree energ DENC = -20589.26903943
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 450.16651752
PAW double counting = 16628.00229330 -16482.10199562
entropy T*S EENTRO = -0.01429812
eigenvalues EBANDS = -2123.18455303
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -337.23421420 eV
energy without entropy = -337.21991608 energy(sigma->0) = -337.22944816
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.3560864E-02 (-0.4820830E-02)
number of electron 184.0000093 magnetization
augmentation part 5.5040017 magnetization
Broyden mixing:
rms(total) = 0.10555E+00 rms(broyden)= 0.10524E+00
rms(prec ) = 0.11402E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7463
2.2537 2.2537 0.9713 0.8089 0.8089 0.8260 0.8260 0.5114 0.5114 0.5401
0.3943 0.2784 0.2784 0.2794 0.1887 0.2103
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14283.92515558
-Hartree energ DENC = -20596.20414843
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 450.28467141
PAW double counting = 16627.66233697 -16481.75220864
entropy T*S EENTRO = -0.03057645
eigenvalues EBANDS = -2116.35758937
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -337.23065334 eV
energy without entropy = -337.20007689 energy(sigma->0) = -337.22046119
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) : 0.2062563E-02 (-0.2700073E-02)
number of electron 184.0000094 magnetization
augmentation part 5.5356334 magnetization
Broyden mixing:
rms(total) = 0.87685E-01 rms(broyden)= 0.86970E-01
rms(prec ) = 0.98778E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7770
2.4153 2.4153 1.0332 1.0332 0.8035 0.8035 0.8066 0.8066 0.5076 0.5076
0.4198 0.4198 0.2812 0.2812 0.2761 0.1887 0.2101
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14283.92515558
-Hartree energ DENC = -20600.44134892
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 450.33623152
PAW double counting = 16615.69272235 -16469.77267907
entropy T*S EENTRO = -0.01801736
eigenvalues EBANDS = -2112.19236047
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -337.22859078 eV
energy without entropy = -337.21057342 energy(sigma->0) = -337.22258499
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.6546700E-02 (-0.5565046E-03)
number of electron 184.0000094 magnetization
augmentation part 5.5368424 magnetization
Broyden mixing:
rms(total) = 0.61792E-01 rms(broyden)= 0.61727E-01
rms(prec ) = 0.69493E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8240
2.8082 2.4826 1.2988 1.0653 1.0653 0.7947 0.7947 0.6981 0.6981 0.5086
0.5086 0.4346 0.4346 0.2815 0.2815 0.2779 0.1887 0.2102
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14283.92515558
-Hartree energ DENC = -20608.62422212
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 450.42164713
PAW double counting = 16600.40142560 -16454.46599690
entropy T*S EENTRO = -0.01891750
eigenvalues EBANDS = -2104.11593485
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -337.23513747 eV
energy without entropy = -337.21621997 energy(sigma->0) = -337.22883164
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.6849808E-02 (-0.1020968E-02)
number of electron 184.0000095 magnetization
augmentation part 5.5260428 magnetization
Broyden mixing:
rms(total) = 0.21796E-01 rms(broyden)= 0.21592E-01
rms(prec ) = 0.25000E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8528
3.2269 2.4799 1.3641 1.3641 0.7965 0.7965 0.7362 0.7362 0.8259 0.7600
0.5073 0.5073 0.4307 0.4307 0.2816 0.2816 0.2778 0.1887 0.2102
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14283.92515558
-Hartree energ DENC = -20617.66119858
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 450.52397025
PAW double counting = 16593.19224133 -16447.24802135
entropy T*S EENTRO = -0.01625339
eigenvalues EBANDS = -2095.19958671
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -337.24198728 eV
energy without entropy = -337.22573390 energy(sigma->0) = -337.23656949
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.7969662E-02 (-0.2969890E-03)
number of electron 184.0000094 magnetization
augmentation part 5.5252690 magnetization
Broyden mixing:
rms(total) = 0.16409E-01 rms(broyden)= 0.16387E-01
rms(prec ) = 0.18839E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8928
3.9531 2.4758 1.4118 1.4118 1.0315 1.0315 0.7997 0.7997 0.6789 0.6789
0.5075 0.5075 0.4482 0.4482 0.4316 0.2816 0.2816 0.2778 0.1887 0.2102
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14283.92515558
-Hartree energ DENC = -20622.65670310
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 450.55809494
PAW double counting = 16587.10111152 -16441.15264228
entropy T*S EENTRO = -0.02204607
eigenvalues EBANDS = -2090.24463314
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -337.24995694 eV
energy without entropy = -337.22791088 energy(sigma->0) = -337.24260826
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.5183269E-02 (-0.9860227E-04)
number of electron 184.0000094 magnetization
augmentation part 5.5269527 magnetization
Broyden mixing:
rms(total) = 0.15394E-01 rms(broyden)= 0.15361E-01
rms(prec ) = 0.17428E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9198
4.3696 2.3997 1.9762 1.1089 1.1089 1.0369 0.7999 0.7999 0.7993 0.6887
0.6887 0.5080 0.5080 0.4400 0.4400 0.4034 0.1887 0.2102 0.2815 0.2815
0.2778
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14283.92515558
-Hartree energ DENC = -20626.07738920
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 450.57819835
PAW double counting = 16582.15053668 -16436.19700440
entropy T*S EENTRO = -0.01903311
eigenvalues EBANDS = -2086.85730971
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -337.25514021 eV
energy without entropy = -337.23610710 energy(sigma->0) = -337.24879584
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.5573196E-02 (-0.1074420E-03)
number of electron 184.0000094 magnetization
augmentation part 5.5200387 magnetization
Broyden mixing:
rms(total) = 0.14219E-01 rms(broyden)= 0.14180E-01
rms(prec ) = 0.16082E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9880
5.2130 2.4014 2.1988 1.3299 1.3299 1.0603 0.7994 0.7994 0.8782 0.8782
0.6623 0.6623 0.5079 0.5079 0.4347 0.4347 0.3980 0.1887 0.2102 0.2815
0.2815 0.2778
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14283.92515558
-Hartree energ DENC = -20628.82325515
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 450.60014980
PAW double counting = 16588.67686096 -16442.72446203
entropy T*S EENTRO = -0.02229500
eigenvalues EBANDS = -2084.13457317
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -337.26071341 eV
energy without entropy = -337.23841841 energy(sigma->0) = -337.25328174
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.4700226E-02 (-0.1877152E-03)
number of electron 184.0000094 magnetization
augmentation part 5.5255189 magnetization
Broyden mixing:
rms(total) = 0.24769E-01 rms(broyden)= 0.24718E-01
rms(prec ) = 0.27639E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0266
5.8062 2.7543 2.3430 1.3633 1.1854 1.1854 0.8004 0.8004 0.9235 0.9235
0.6791 0.6791 0.5081 0.5081 0.6287 0.4387 0.4387 0.4064 0.1887 0.2102
0.2815 0.2815 0.2777
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14283.92515558
-Hartree energ DENC = -20630.71913929
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 450.60471795
PAW double counting = 16590.32249611 -16444.36933156
entropy T*S EENTRO = -0.02116284
eigenvalues EBANDS = -2082.24985518
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -337.26541364 eV
energy without entropy = -337.24425080 energy(sigma->0) = -337.25835936
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.2960576E-02 (-0.1084763E-03)
number of electron 184.0000094 magnetization
augmentation part 5.5218854 magnetization
Broyden mixing:
rms(total) = 0.84896E-02 rms(broyden)= 0.84043E-02
rms(prec ) = 0.92362E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0634
6.3781 2.9333 2.3751 1.6881 1.1934 1.1934 0.7998 0.7998 0.9375 0.9375
0.7468 0.6916 0.6916 0.5081 0.5081 0.6116 0.1887 0.2102 0.2815 0.2815
0.2777 0.4405 0.4405 0.4068
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14283.92515558
-Hartree energ DENC = -20631.70444661
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 450.60693682
PAW double counting = 16592.94313919 -16446.99023400
entropy T*S EENTRO = -0.02115906
eigenvalues EBANDS = -2081.26947172
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -337.26837421 eV
energy without entropy = -337.24721515 energy(sigma->0) = -337.26132119
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.2393494E-02 (-0.2721728E-04)
number of electron 184.0000094 magnetization
augmentation part 5.5207995 magnetization
Broyden mixing:
rms(total) = 0.15312E-01 rms(broyden)= 0.15288E-01
rms(prec ) = 0.17083E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1128
6.8462 3.2582 2.2193 2.2193 1.2256 1.2256 0.7999 0.7999 0.9286 0.9286
0.9943 0.7095 0.7095 0.7091 0.7091 0.5081 0.5081 0.1887 0.2102 0.2815
0.2815 0.2777 0.4382 0.4382 0.4047
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14283.92515558
-Hartree energ DENC = -20632.26869246
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 450.60686275
PAW double counting = 16593.95973369 -16448.00688660
entropy T*S EENTRO = -0.02123140
eigenvalues EBANDS = -2080.70741486
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -337.27076771 eV
energy without entropy = -337.24953630 energy(sigma->0) = -337.26369057
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1811102E-02 (-0.2490089E-04)
number of electron 184.0000094 magnetization
augmentation part 5.5222497 magnetization
Broyden mixing:
rms(total) = 0.41931E-02 rms(broyden)= 0.41274E-02
rms(prec ) = 0.43827E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1429
7.2287 3.5055 2.3604 2.3604 1.2185 1.2185 1.0399 1.0399 0.7997 0.7997
0.9547 0.7761 0.7761 0.7274 0.6864 0.6864 0.5081 0.5081 0.4383 0.4383
0.1887 0.2102 0.2815 0.2815 0.2777 0.4049
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14283.92515558
-Hartree energ DENC = -20632.59940294
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 450.60398055
PAW double counting = 16593.79188687 -16447.83900753
entropy T*S EENTRO = -0.02107481
eigenvalues EBANDS = -2080.37582212
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -337.27257881 eV
energy without entropy = -337.25150400 energy(sigma->0) = -337.26555387
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1029160E-02 (-0.8800179E-05)
number of electron 184.0000094 magnetization
augmentation part 5.5226327 magnetization
Broyden mixing:
rms(total) = 0.26316E-02 rms(broyden)= 0.26023E-02
rms(prec ) = 0.29143E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1734
7.4986 3.8549 2.3463 2.3463 1.4945 1.2630 1.2630 0.7997 0.7997 0.9588
0.9588 0.8713 0.8713 0.6929 0.6929 0.7165 0.7165 0.5081 0.5081 0.1887
0.2102 0.2815 0.2815 0.2777 0.4384 0.4384 0.4050
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14283.92515558
-Hartree energ DENC = -20632.75127167
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 450.60205762
PAW double counting = 16593.54774688 -16447.59474104
entropy T*S EENTRO = -0.02130948
eigenvalues EBANDS = -2080.22295145
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -337.27360797 eV
energy without entropy = -337.25229849 energy(sigma->0) = -337.26650481
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.6596577E-03 (-0.2455157E-05)
number of electron 184.0000094 magnetization
augmentation part 5.5231264 magnetization
Broyden mixing:
rms(total) = 0.36031E-02 rms(broyden)= 0.36010E-02
rms(prec ) = 0.40313E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2243
7.8816 4.5014 2.5412 2.5412 1.6868 1.3122 0.7997 0.7997 1.0230 1.0230
1.1108 1.1108 0.8294 0.8294 0.5081 0.5081 0.6953 0.6953 0.6806 0.6806
0.1887 0.2102 0.2815 0.2815 0.2777 0.4383 0.4383 0.4050
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14283.92515558
-Hartree energ DENC = -20632.81293360
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 450.60093534
PAW double counting = 16593.38591565 -16447.43295730
entropy T*S EENTRO = -0.02087630
eigenvalues EBANDS = -2080.16121259
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -337.27426762 eV
energy without entropy = -337.25339132 energy(sigma->0) = -337.26730886
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 255
total energy-change (2. order) :-0.4423473E-03 (-0.4695189E-05)
number of electron 184.0000094 magnetization
augmentation part 5.5226511 magnetization
Broyden mixing:
rms(total) = 0.19402E-02 rms(broyden)= 0.19157E-02
rms(prec ) = 0.21394E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2484
7.9402 4.9129 2.5957 2.5957 1.6232 1.6232 1.2177 1.2177 0.7997 0.7997
0.9928 0.9928 0.9121 0.9121 0.5081 0.5081 0.6984 0.6984 0.7576 0.6882
0.6882 0.1887 0.2102 0.2815 0.2815 0.2777 0.4383 0.4383 0.4050
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14283.92515558
-Hartree energ DENC = -20632.87004784
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 450.60024775
PAW double counting = 16593.14045728 -16447.18739982
entropy T*S EENTRO = -0.02095081
eigenvalues EBANDS = -2080.10387772
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -337.27470997 eV
energy without entropy = -337.25375917 energy(sigma->0) = -337.26772637
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1571475E-03 (-0.4894777E-06)
number of electron 184.0000094 magnetization
augmentation part 5.5225743 magnetization
Broyden mixing:
rms(total) = 0.83786E-03 rms(broyden)= 0.83583E-03
rms(prec ) = 0.91615E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2894
8.2222 5.4768 2.7515 2.7515 1.9196 1.5213 1.2634 1.2634 1.0231 1.0231
0.7997 0.7997 0.9154 0.9154 0.8633 0.8633 0.5081 0.5081 0.7000 0.7000
0.6865 0.6865 0.1887 0.2102 0.2815 0.2815 0.2777 0.4383 0.4383 0.4050
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14283.92515558
-Hartree energ DENC = -20632.88459009
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 450.59998583
PAW double counting = 16593.09818358 -16447.14515598
entropy T*S EENTRO = -0.02103776
eigenvalues EBANDS = -2080.08911387
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -337.27486712 eV
energy without entropy = -337.25382936 energy(sigma->0) = -337.26785453
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1276786E-03 (-0.6113296E-06)
number of electron 184.0000094 magnetization
augmentation part 5.5226907 magnetization
Broyden mixing:
rms(total) = 0.27216E-03 rms(broyden)= 0.26517E-03
rms(prec ) = 0.30271E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2931
8.2270 5.7384 2.7326 2.7042 1.8782 1.4871 1.4871 1.1987 1.1987 0.7997
0.7997 0.9919 0.9919 0.9181 0.9181 0.8742 0.5081 0.5081 0.8169 0.6997
0.6997 0.6927 0.6927 0.1887 0.2102 0.2815 0.2815 0.2777 0.4383 0.4383
0.4050
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14283.92515558
-Hartree energ DENC = -20632.89925460
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 450.59986716
PAW double counting = 16593.00918906 -16447.05610649
entropy T*S EENTRO = -0.02101957
eigenvalues EBANDS = -2080.07453154
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -337.27499480 eV
energy without entropy = -337.25397523 energy(sigma->0) = -337.26798828
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.2988247E-04 (-0.1543938E-06)
number of electron 184.0000094 magnetization
augmentation part 5.5227398 magnetization
Broyden mixing:
rms(total) = 0.73549E-03 rms(broyden)= 0.73330E-03
rms(prec ) = 0.82290E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3220
8.3954 5.9817 3.2261 2.5384 2.0237 1.5137 1.5137 1.2851 1.2851 0.7997
0.7997 1.0318 1.0318 1.0448 1.0448 0.8832 0.8832 0.5081 0.5081 0.6987
0.6987 0.7239 0.6823 0.6823 0.1887 0.2102 0.2815 0.2815 0.2777 0.4383
0.4383 0.4050
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14283.92515558
-Hartree energ DENC = -20632.90243211
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 450.59984733
PAW double counting = 16593.02889840 -16447.07582579
entropy T*S EENTRO = -0.02103909
eigenvalues EBANDS = -2080.07133459
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -337.27502468 eV
energy without entropy = -337.25398559 energy(sigma->0) = -337.26801165
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.5138160E-04 (-0.2221359E-06)
number of electron 184.0000094 magnetization
augmentation part 5.5226080 magnetization
Broyden mixing:
rms(total) = 0.25751E-03 rms(broyden)= 0.25575E-03
rms(prec ) = 0.27458E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3558
8.5590 6.3476 3.6924 2.4087 2.2311 2.1093 1.3715 1.3715 1.2223 1.2223
0.7997 0.7997 1.0093 1.0093 0.9058 0.9058 0.8626 0.8626 0.5081 0.5081
0.6993 0.6993 0.7413 0.6866 0.6866 0.1887 0.2102 0.2815 0.2815 0.2777
0.4383 0.4383 0.4050
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14283.92515558
-Hartree energ DENC = -20632.91040191
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 450.59985865
PAW double counting = 16592.98336136 -16447.03027789
entropy T*S EENTRO = -0.02107257
eigenvalues EBANDS = -2080.06340489
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -337.27507606 eV
energy without entropy = -337.25400349 energy(sigma->0) = -337.26805187
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.2246157E-04 (-0.8802298E-07)
number of electron 184.0000094 magnetization
augmentation part 5.5226495 magnetization
Broyden mixing:
rms(total) = 0.86508E-04 rms(broyden)= 0.84103E-04
rms(prec ) = 0.93945E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3694
8.5502 6.6061 3.8329 2.5467 2.4139 1.9829 1.3279 1.3279 1.1924 1.1924
1.2371 0.7997 0.7997 1.0247 1.0247 0.9188 0.9188 0.9143 0.9143 0.5081
0.5081 0.6988 0.6988 0.7279 0.6863 0.6863 0.1887 0.2102 0.2815 0.2815
0.2777 0.4383 0.4383 0.4050
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14283.92515558
-Hartree energ DENC = -20632.91210670
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 450.59977108
PAW double counting = 16592.96944572 -16447.01633734
entropy T*S EENTRO = -0.02103972
eigenvalues EBANDS = -2080.06169274
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -337.27509852 eV
energy without entropy = -337.25405880 energy(sigma->0) = -337.26808528
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1188323E-04 (-0.5475793E-07)
number of electron 184.0000094 magnetization
augmentation part 5.5226332 magnetization
Broyden mixing:
rms(total) = 0.32589E-03 rms(broyden)= 0.32510E-03
rms(prec ) = 0.36319E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3943
8.6967 6.7869 4.0799 2.6507 2.4508 1.9029 1.9029 1.2656 1.2656 1.3372
1.3372 0.7997 0.7997 1.0135 1.0135 0.9174 0.9174 0.9698 0.8307 0.8307
0.5081 0.5081 0.6991 0.6991 0.7261 0.6846 0.6846 0.1887 0.2102 0.2815
0.2815 0.2777 0.4383 0.4383 0.4050
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14283.92515558
-Hartree energ DENC = -20632.91447448
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 450.59977289
PAW double counting = 16592.98476556 -16447.03166026
entropy T*S EENTRO = -0.02102304
eigenvalues EBANDS = -2080.05935225
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -337.27511041 eV
energy without entropy = -337.25408737 energy(sigma->0) = -337.26810273
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.7280738E-05 (-0.4160205E-07)
number of electron 184.0000094 magnetization
augmentation part 5.5226332 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14283.92515558
-Hartree energ DENC = -20632.91632950
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 450.59975396
PAW double counting = 16592.98335288 -16447.03025107
entropy T*S EENTRO = -0.02102047
eigenvalues EBANDS = -2080.05748465
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -337.27511769 eV
energy without entropy = -337.25409721 energy(sigma->0) = -337.26811086
--------------------------------------------------------------------------------------------------------
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 -57.8583 2 -57.8926 3 -58.3007 4 -59.5345 5 -60.0864
6 -58.5540 7 -93.5665 8 -93.7885 9 -93.3822 10 -94.5209
11 -93.0195 12 -95.2754 13 -94.9978 14 -93.0208 15 -92.5911
16 -92.6442 17 -80.5723 18 -79.8982 19 -81.1362 20 -80.4861
21 -78.5896 22 -79.0808 23 -80.7039 24 -80.9269 25 -72.2162
26 -72.8142 27 -73.6933 28 -71.8809 29 -72.2033 30 -72.1724
31 -42.1181 32 -41.8896 33 -44.2182 34 -41.6443 35 -41.6506
36 -41.7736 37 -42.0788 38 -42.1268 39 -42.0622 40 -45.1642
41 -44.8134 42 -40.9995 43 -39.9334 44 -39.8760 45 -40.3663
46 -39.4899 47 -39.5470 48 -43.2666 49 -43.2218 50 -40.8359
51 -41.0612 52 -44.2400 53 -43.1833 54 -40.7499 55 -40.9046
56 -39.5995 57 -39.8637 58 -41.8981 59 -41.8562 60 -41.6747
61 -44.7285 62 -44.7816 63 -39.4020 64 -39.4515 65 -39.5597
66 -39.3186 67 -39.1809 68 -39.6821 69 -42.8206 70 -42.4094
71 -42.9873 72 -42.9219
E-fermi : -4.2225 XC(G=0): -1.1025 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5457 2.00000
2 -25.2704 2.00000
3 -24.9651 2.00000
4 -24.7550 2.00000
5 -24.7376 2.00000
6 -24.0651 2.00000
7 -22.3245 2.00000
8 -20.8638 2.00000
9 -20.4092 2.00000
10 -20.2927 2.00000
11 -20.2618 2.00000
12 -19.2534 2.00000
13 -19.1810 2.00000
14 -18.9571 2.00000
15 -17.6463 2.00000
16 -17.1211 2.00000
17 -17.0128 2.00000
18 -16.7462 2.00000
19 -16.1681 2.00000
20 -14.0182 2.00000
21 -13.9837 2.00000
22 -13.6999 2.00000
23 -13.3494 2.00000
24 -13.1910 2.00000
25 -12.8209 2.00000
26 -12.7436 2.00000
27 -12.6073 2.00000
28 -12.5279 2.00000
29 -12.3689 2.00000
30 -12.2902 2.00000
31 -11.6490 2.00000
32 -11.5111 2.00000
33 -11.4472 2.00000
34 -11.3656 2.00000
35 -11.2088 2.00000
36 -10.8778 2.00000
37 -10.7273 2.00000
38 -10.5808 2.00000
39 -10.3563 2.00000
40 -10.2324 2.00000
41 -10.1912 2.00000
42 -10.0358 2.00000
43 -10.0069 2.00000
44 -9.8175 2.00000
45 -9.6667 2.00000
46 -9.5711 2.00000
47 -9.5449 2.00000
48 -9.4538 2.00000
49 -9.4264 2.00000
50 -9.3321 2.00000
51 -9.2422 2.00000
52 -9.1763 2.00000
53 -8.9728 2.00000
54 -8.9645 2.00000
55 -8.7584 2.00000
56 -8.7333 2.00000
57 -8.5653 2.00000
58 -8.4881 2.00000
59 -8.3712 2.00000
60 -8.2937 2.00000
61 -8.2634 2.00000
62 -8.1487 2.00000
63 -8.1024 2.00000
64 -7.8899 2.00000
65 -7.8410 2.00000
66 -7.7917 2.00000
67 -7.7074 2.00000
68 -7.6536 2.00000
69 -7.5331 2.00000
70 -7.4125 2.00000
71 -7.3589 2.00000
72 -7.2492 2.00000
73 -7.1259 2.00000
74 -6.9756 2.00000
75 -6.9164 2.00000
76 -6.7149 2.00000
77 -6.3858 2.00000
78 -6.3463 2.00000
79 -6.1819 2.00000
80 -6.1402 2.00000
81 -5.9904 2.00000
82 -5.8822 2.00000
83 -5.5072 2.00000
84 -5.3860 2.00000
85 -5.2282 2.00000
86 -5.0633 2.00000
87 -5.0358 2.00000
88 -4.9004 2.00002
89 -4.5237 2.05475
90 -4.4093 2.03372
91 -4.3648 1.92782
92 -4.2625 1.33157
93 -4.1826 0.66941
94 -4.0881 0.10067
95 -3.9615 -0.06915
96 -3.9083 -0.04881
97 -3.0593 -0.00000
98 -2.7087 -0.00000
99 -2.2322 -0.00000
100 -1.9055 -0.00000
101 -1.7517 -0.00000
102 -1.2816 -0.00000
103 -0.9270 -0.00000
104 -0.9216 -0.00000
105 -0.7841 -0.00000
106 -0.4796 -0.00000
107 -0.3681 -0.00000
108 -0.2365 -0.00000
109 -0.1743 -0.00000
110 -0.0569 -0.00000
111 0.0970 -0.00000
112 0.1301 -0.00000
113 0.1642 -0.00000
114 0.2522 -0.00000
115 0.3064 -0.00000
116 0.3357 -0.00000
117 0.3583 -0.00000
118 0.4140 -0.00000
119 0.4464 -0.00000
120 0.5309 -0.00000
121 0.5717 -0.00000
122 0.6137 -0.00000
123 0.6502 -0.00000
124 0.6543 -0.00000
125 0.6784 -0.00000
126 0.7142 -0.00000
127 0.7245 -0.00000
128 0.8148 -0.00000
129 0.8608 -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
10.199 13.562 0.000 0.003 -0.000 -0.001 -0.008 0.001
13.562 18.034 0.001 0.003 -0.000 -0.002 -0.011 0.001
0.000 0.001 -4.330 0.001 -0.003 8.471 -0.002 0.005
0.003 0.003 0.001 -4.328 0.001 -0.002 8.468 -0.002
-0.000 -0.000 -0.003 0.001 -4.323 0.005 -0.002 8.458
-0.001 -0.002 8.471 -0.002 0.005 -18.708 0.004 -0.010
-0.008 -0.011 -0.002 8.468 -0.002 0.004 -18.703 0.003
0.001 0.001 0.005 -0.002 8.458 -0.010 0.003 -18.683
total augmentation occupancy for first ion, spin component: 1
7.507 -3.220 0.059 0.157 0.003 0.008 0.025 0.001
-3.220 1.408 -0.041 -0.127 0.005 -0.004 -0.014 -0.001
0.059 -0.041 1.597 -0.012 -0.009 0.139 -0.004 0.005
0.157 -0.127 -0.012 1.604 0.025 -0.004 0.136 0.000
0.003 0.005 -0.009 0.025 1.664 0.005 0.000 0.129
0.008 -0.004 0.139 -0.004 0.005 0.012 -0.001 0.001
0.025 -0.014 -0.004 0.136 0.000 -0.001 0.012 -0.000
0.001 -0.001 0.005 0.000 0.129 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 3613.66657 4144.47094 6525.77528 421.38118 -533.80761 1138.95703
Hartree 5624.06063 6331.33558 8677.52669 314.64149 -544.01774 1080.89768
E(xc) -706.71295 -707.20264 -706.36724 -0.33778 -0.29802 -0.23783
Local -11218.00564-12467.51478-17171.15252 -723.44157 1060.97934 -2223.47146
n-local -26.73797 -28.41893 -32.18825 12.11080 6.35091 0.37385
augment 6.23319 8.04683 5.68850 -1.87318 0.70218 -0.05591
Kinetic 2672.88245 2685.53528 2648.74116 -15.10353 7.46850 5.48043
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -21.8509754 -20.9849747 -39.2136281 7.3774006 -2.6224467 1.9437976
in kB -3.8899042 -3.7357390 -6.9807984 1.3133227 -0.4668472 0.3460343
external PRESSURE = -4.8688139 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 9000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.128E+03 -.276E+02 -.118E+03 -.127E+03 0.271E+02 0.115E+03 -.459E+00 0.523E+00 0.270E+01 0.138E-05 0.308E-04 -.391E-04
0.704E+02 0.195E+03 0.197E+02 -.698E+02 -.192E+03 -.192E+02 -.673E+00 -.260E+01 -.563E+00 -.147E-04 0.357E-04 -.930E-04
0.170E+03 0.118E+03 0.274E+02 -.168E+03 -.115E+03 -.272E+02 -.162E+01 -.236E+01 -.280E+00 0.531E-04 0.339E-04 -.364E-04
-.210E+03 -.482E+02 -.379E+02 0.218E+03 0.577E+02 0.357E+02 -.111E+01 0.156E+00 0.159E+01 0.170E-03 0.414E-04 0.119E-03
-.347E+02 -.255E+02 -.155E+03 0.397E+02 0.226E+02 0.151E+03 -.594E+01 0.346E+01 0.443E+01 0.926E-04 -.452E-04 0.141E-03
0.581E+02 -.116E+03 -.483E+02 -.578E+02 0.115E+03 0.477E+02 0.340E+00 0.214E+01 0.802E+00 0.369E-04 0.117E-03 0.129E-03
0.964E+02 0.795E+02 -.619E+01 -.991E+02 -.807E+02 0.783E+01 0.319E+01 0.922E+00 -.303E+00 0.546E-04 0.112E-03 -.139E-03
0.142E+03 0.299E+02 -.137E+02 -.142E+03 -.325E+02 0.174E+02 -.401E+00 0.251E+01 -.328E+01 0.140E-04 -.207E-05 0.130E-04
-.935E+02 -.163E+03 -.241E+02 0.923E+02 0.163E+03 0.230E+02 0.169E+01 -.129E+01 0.428E+01 -.207E-03 0.146E-03 -.265E-03
-.603E+02 0.812E+02 0.119E+03 0.560E+02 -.776E+02 -.124E+03 0.575E+01 -.218E+01 0.726E+01 -.188E-03 0.329E-04 -.179E-03
-.141E+02 0.144E+03 -.936E+02 0.137E+02 -.146E+03 0.941E+02 0.167E+01 0.231E+00 -.214E+01 -.140E-03 -.201E-04 0.392E-04
-.925E+02 0.477E+02 -.171E+02 0.102E+03 -.358E+02 0.146E+02 -.228E+02 -.296E+02 -.187E+01 0.502E-03 0.149E-03 0.313E-03
-.279E+02 -.603E+02 -.447E+02 0.268E+02 0.667E+02 0.426E+02 0.644E+00 -.640E+01 0.138E+01 0.240E-03 0.179E-03 0.164E-03
-.160E+03 0.867E+02 0.601E+02 0.165E+03 -.903E+02 -.616E+02 -.433E+01 0.481E+01 0.102E+01 0.102E-03 -.307E-03 0.593E-04
0.418E+02 0.900E+02 0.835E+02 -.441E+02 -.898E+02 -.860E+02 0.155E+01 0.270E+00 0.179E+01 -.247E-04 -.292E-04 0.567E-04
0.647E+02 0.110E+03 -.728E+02 -.655E+02 -.108E+03 0.783E+02 -.129E+01 -.165E+01 -.782E+01 0.532E-04 -.872E-04 -.212E-05
-.261E+02 0.225E+02 0.247E+03 0.577E+02 -.301E+02 -.260E+03 -.318E+02 0.682E+01 0.119E+02 0.290E-03 0.243E-03 -.235E-03
0.963E+02 -.105E+03 -.192E+03 -.109E+03 0.108E+03 0.216E+03 0.120E+02 -.270E+01 -.244E+02 -.649E-04 0.158E-03 -.226E-03
0.113E+03 -.121E+03 0.246E+03 -.793E+02 0.116E+03 -.244E+03 -.339E+02 0.518E+01 -.246E+01 0.915E-04 -.817E-04 -.685E-05
0.269E+03 -.228E+03 -.615E+02 -.255E+03 0.262E+03 0.546E+02 -.149E+02 -.337E+02 0.709E+01 0.116E-03 -.101E-03 0.498E-04
0.917E+02 -.429E+02 0.993E+02 -.104E+03 0.320E+02 -.863E+02 0.157E+02 0.134E+02 -.163E+02 0.907E-04 -.216E-04 0.341E-04
-.187E+03 0.198E+02 0.860E+01 0.183E+03 -.126E+02 -.864E+01 0.545E+01 -.414E+01 0.874E+00 0.628E-03 -.401E-03 0.383E-03
-.466E+02 -.661E+02 0.249E+03 0.343E+02 0.317E+02 -.255E+03 0.130E+02 0.355E+02 0.528E+01 0.343E-03 0.363E-03 -.505E-04
-.266E+03 -.225E+03 0.181E+02 0.292E+03 0.227E+03 -.455E+02 -.270E+02 -.673E+00 0.290E+02 0.104E-03 -.830E-04 0.359E-04
-.719E+02 0.788E+02 -.211E+02 0.713E+02 -.815E+02 0.209E+02 0.181E+01 0.372E+01 -.243E+01 -.183E-03 0.939E-04 -.242E-03
0.708E+02 0.311E+02 -.210E+03 -.702E+02 -.461E+02 0.217E+03 -.132E+01 0.165E+02 -.595E+01 -.154E-03 0.637E-04 -.133E-04
-.705E+02 -.165E+03 0.170E+03 0.747E+02 0.166E+03 -.172E+03 -.559E+01 -.630E+00 0.290E+01 -.193E-03 -.799E-04 0.541E-04
-.296E+02 0.863E+02 0.105E+02 0.264E+02 -.848E+02 -.934E+01 0.350E+01 -.105E+01 0.309E+00 0.121E-04 -.188E-03 0.489E-04
-.907E+02 0.868E+02 -.193E+03 0.854E+02 -.919E+02 0.195E+03 0.868E+01 0.395E+01 0.445E-02 0.119E-03 -.578E-04 -.144E-04
-.735E+02 0.176E+03 0.105E+03 0.588E+02 -.178E+03 -.111E+03 0.144E+02 0.970E+00 0.667E+01 -.146E-04 0.308E-04 0.654E-04
0.479E+02 0.294E+02 -.753E+02 -.494E+02 -.321E+02 0.796E+02 0.140E+01 0.273E+01 -.432E+01 -.785E-05 0.129E-04 -.367E-05
0.137E+02 -.753E+02 -.463E+02 -.124E+02 0.799E+02 0.480E+02 -.146E+01 -.474E+01 -.179E+01 -.860E-07 -.396E-05 -.843E-05
0.533E+02 -.431E+02 0.776E+02 -.586E+02 0.469E+02 -.816E+02 0.560E+01 -.384E+01 0.374E+01 0.990E-04 -.116E-04 0.930E-05
0.301E+02 0.662E+02 -.509E+02 -.309E+02 -.686E+02 0.559E+02 0.744E+00 0.242E+01 -.485E+01 -.770E-05 0.787E-05 -.237E-04
-.311E+02 0.644E+02 0.322E+02 0.358E+02 -.663E+02 -.342E+02 -.464E+01 0.199E+01 0.192E+01 -.158E-04 0.121E-04 -.195E-04
0.537E+02 0.615E+02 0.410E+02 -.577E+02 -.634E+02 -.445E+02 0.392E+01 0.170E+01 0.333E+01 0.273E-05 0.910E-05 -.167E-04
0.757E+02 0.145E+02 0.472E+02 -.796E+02 -.140E+02 -.509E+02 0.391E+01 -.622E+00 0.366E+01 0.148E-04 0.577E-05 -.122E-04
0.607E+02 0.409E+02 -.480E+02 -.629E+02 -.425E+02 0.525E+02 0.228E+01 0.169E+01 -.451E+01 0.104E-04 0.153E-04 0.721E-06
0.745E+01 0.696E+02 0.274E+02 -.430E+01 -.737E+02 -.291E+02 -.319E+01 0.401E+01 0.169E+01 0.112E-04 0.119E-04 -.148E-04
0.725E+02 -.551E+02 0.946E+02 -.767E+02 0.584E+02 -.999E+02 0.462E+01 -.339E+01 0.553E+01 0.499E-05 -.162E-04 -.140E-04
0.116E+03 0.208E+01 -.461E+02 -.122E+03 -.387E+01 0.491E+02 0.703E+01 0.195E+01 -.329E+01 0.311E-04 -.637E-05 0.576E-05
-.238E+02 -.332E+02 0.295E+02 0.246E+02 0.348E+02 -.338E+02 -.763E+00 -.800E+00 0.317E+01 -.751E-04 0.256E-04 -.570E-04
-.752E+01 -.569E+02 -.318E+02 0.793E+01 0.580E+02 0.328E+02 -.507E+00 -.202E+01 -.172E+01 -.464E-04 0.538E-05 -.360E-04
-.477E+01 -.550E+01 0.198E+01 0.434E+01 0.549E+01 -.273E+01 -.237E+00 -.124E+00 -.232E+00 -.577E-04 -.371E-04 -.113E-04
-.747E+01 0.284E+02 0.334E+02 0.754E+01 -.286E+02 -.328E+02 -.903E+00 0.945E+00 0.925E+00 -.514E-04 0.534E-05 0.686E-05
0.256E+02 0.607E+02 -.969E+01 -.269E+02 -.625E+02 0.940E+01 0.159E+01 0.202E+01 0.107E+01 -.281E-04 -.111E-04 -.173E-04
-.188E+02 0.334E+02 -.292E+02 0.202E+02 -.339E+02 0.297E+02 -.240E+01 0.103E+01 -.815E+00 -.200E-04 -.915E-05 -.640E-05
0.805E+02 -.250E+02 -.268E+02 -.866E+02 0.274E+02 0.257E+02 0.628E+01 -.266E+01 0.123E+01 -.223E-04 0.110E-04 -.189E-07
-.227E+02 -.480E+02 -.719E+02 0.258E+02 0.518E+02 0.755E+02 -.314E+01 -.441E+01 -.411E+01 -.386E-04 0.606E-05 -.721E-05
-.214E+02 -.268E+02 0.209E+02 0.216E+02 0.253E+02 -.208E+02 -.242E+00 -.498E+00 0.994E-01 -.115E-03 -.649E-05 -.322E-04
0.842E+01 -.652E+02 0.155E+02 -.724E+01 0.660E+02 -.159E+02 0.183E+00 -.216E+00 -.121E+00 0.580E-04 -.290E-04 -.136E-04
-.711E+01 -.226E+02 -.486E+02 0.695E+01 0.268E+02 0.550E+02 0.126E+01 -.154E+01 -.236E+01 0.601E-04 0.175E-04 0.371E-04
-.950E+02 -.208E+01 -.798E+01 0.995E+02 0.278E+01 0.855E+01 -.522E+01 0.130E+00 -.802E-01 0.358E-05 0.916E-06 0.190E-05
-.838E+01 -.147E+02 0.756E+02 0.743E+01 0.138E+02 -.730E+02 -.763E+00 -.909E+00 0.222E+01 0.113E-03 0.131E-03 -.289E-03
-.301E+01 -.210E+02 -.506E+02 0.314E+01 0.203E+02 0.488E+02 0.362E+00 -.740E+00 -.178E+01 0.126E-04 0.798E-05 -.149E-04
-.395E+02 0.774E+01 -.240E+02 0.390E+02 -.729E+01 0.240E+02 -.350E-01 0.556E-01 -.228E-02 -.725E-06 -.635E-05 -.186E-04
0.237E+02 -.107E+02 -.269E+02 -.227E+02 0.110E+02 0.277E+02 0.284E+00 0.930E-01 0.268E+00 -.173E-04 -.493E-06 0.147E-03
0.154E+02 -.769E+02 0.147E+02 -.153E+02 0.809E+02 -.166E+02 0.390E+00 -.460E+01 0.195E+01 0.764E-05 -.763E-05 0.313E-04
0.835E+01 -.349E+02 -.679E+02 -.820E+01 0.355E+02 0.730E+02 -.246E-01 -.801E+00 -.526E+01 0.935E-05 0.175E-04 0.275E-04
0.632E+02 -.997E+01 0.239E+01 -.674E+02 0.747E+01 -.356E+01 0.491E+01 0.199E+01 0.107E+01 -.231E-05 0.518E-04 0.363E-04
-.198E+02 -.790E+02 0.899E+02 0.207E+02 0.837E+02 -.942E+02 -.908E+00 -.544E+01 0.507E+01 0.398E-04 0.604E-04 -.354E-04
-.266E+02 -.728E+02 -.797E+02 0.265E+02 0.755E+02 0.839E+02 0.301E+00 -.354E+01 -.592E+01 0.130E-04 -.349E-04 -.220E-04
-.391E+02 0.104E+02 0.531E+02 0.395E+02 -.106E+02 -.551E+02 -.424E+00 0.320E-01 0.275E+01 0.315E-04 -.424E-04 0.903E-06
-.682E+02 0.302E+02 -.156E+02 0.706E+02 -.316E+02 0.173E+02 -.245E+01 0.686E+00 -.177E+01 0.405E-04 -.249E-04 0.296E-04
0.331E+02 0.432E+02 0.102E+01 -.355E+02 -.444E+02 -.101E+00 0.258E+01 0.127E+01 -.853E+00 -.148E-04 -.421E-05 -.608E-06
0.442E+01 -.363E+01 0.510E+02 -.493E+01 0.519E+01 -.531E+02 0.613E+00 -.178E+01 0.232E+01 -.195E-04 -.236E-04 0.823E-05
0.268E+02 -.102E+02 -.300E+02 -.287E+02 0.118E+02 0.302E+02 0.192E+01 -.198E+01 -.878E+00 0.135E-05 -.239E-04 0.682E-05
0.158E+02 0.564E+02 -.219E+02 -.167E+02 -.587E+02 0.221E+02 0.129E+01 0.264E+01 -.139E+00 0.708E-05 -.126E-04 -.266E-05
-.173E+02 -.568E+02 -.565E+02 0.179E+02 0.643E+02 0.590E+02 -.410E+00 -.714E+01 -.222E+01 0.339E-04 -.113E-04 0.216E-05
-.729E+02 0.533E+02 -.492E+02 0.763E+02 -.554E+02 0.505E+02 -.485E+01 0.322E+01 -.203E+01 0.231E-04 -.457E-05 -.951E-05
-.710E+02 0.964E+01 0.658E+02 0.767E+02 -.784E+01 -.710E+02 -.531E+01 -.171E+01 0.492E+01 0.928E-05 0.418E-05 0.859E-05
-.342E+02 0.844E+02 -.306E+02 0.361E+02 -.901E+02 0.348E+02 -.181E+01 0.557E+01 -.419E+01 0.264E-05 0.738E-05 0.192E-04
-----------------------------------------------------------------------------------------------
0.519E+02 0.529E+01 -.152E+02 -.249E-12 0.441E-12 0.128E-12 -.519E+02 -.526E+01 0.152E+02 0.203E-02 0.425E-03 -.144E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.99293 10.47614 5.34017 -0.262169 0.064536 0.017453
8.60152 7.85704 4.64714 -0.027313 0.059321 -0.003534
4.69417 9.04050 3.87485 0.008510 -0.000759 -0.127421
20.14976 13.10835 6.84149 6.158209 9.604855 -0.655528
18.44647 12.10900 9.21610 -0.893969 0.581636 0.527412
17.31892 15.52688 6.81074 0.625850 0.229818 0.147424
8.55613 9.72257 4.71150 0.470109 -0.240696 1.340148
5.62864 10.63842 4.14003 -0.507470 -0.089019 0.346620
11.13996 10.68788 5.77372 0.479432 -0.735912 3.189839
12.59691 8.69106 4.39476 1.462130 1.382490 1.388578
11.62290 8.24395 7.82899 1.253586 -1.819974 -1.625430
19.23554 11.93639 6.76566 -12.887542 -17.600651 -4.344512
18.99045 14.71743 6.08352 -0.453364 -0.065479 -0.694346
18.60998 8.43910 6.07705 0.628909 1.240477 -0.478547
16.58706 6.47169 5.03197 -0.762623 0.469887 -0.653552
16.51077 7.34895 8.04602 -2.064515 -0.024656 -2.316467
8.99524 10.29973 3.22402 -0.154456 -0.778693 -0.413194
9.55344 10.31763 5.90755 -0.703540 0.310282 -0.755943
6.37601 11.22706 2.76154 -0.357979 0.100215 -0.556192
4.56462 11.82154 4.58539 -0.785497 0.156268 0.192985
17.07329 11.93824 5.45925 3.597411 2.581376 -3.374050
18.78900 10.09660 6.42818 1.261712 3.009743 0.834898
18.64826 14.37491 4.47395 0.751637 1.051054 -0.070982
20.25531 15.80130 6.23338 -0.680732 1.088326 1.633224
11.78049 9.06655 6.27760 1.281905 1.029767 -2.598499
10.90138 9.07009 9.10885 -0.737858 1.441572 0.849534
10.53107 11.75885 2.54296 -1.473948 0.329193 0.841159
17.14877 7.49022 6.33096 0.295689 0.469443 1.504016
17.59779 7.73987 9.19681 3.434325 -1.145507 2.367825
17.58527 5.21775 4.39856 -0.273571 -0.112464 0.417749
6.69406 9.89588 6.22728 -0.103284 -0.011625 0.001189
7.29847 11.47985 5.70164 -0.109796 -0.188209 -0.135288
8.26537 10.79558 2.77799 0.292064 -0.008801 -0.195222
8.44012 7.38435 5.62347 -0.047193 0.059775 0.144836
9.55025 7.46402 4.25258 0.001395 0.126702 -0.059750
7.80162 7.52620 3.97535 -0.107218 -0.186178 -0.152651
3.89728 9.17681 3.12799 -0.016569 -0.084033 -0.016676
4.22478 8.70681 4.81628 0.032453 0.046916 -0.050107
5.35346 8.22877 3.53194 -0.033079 0.003454 -0.029106
5.78634 11.63779 2.09096 0.398437 -0.105627 0.268503
3.71144 11.55264 4.98438 0.436052 0.158864 -0.223697
11.52109 11.03508 4.42142 0.091234 0.763782 -1.124604
11.43654 11.85443 6.78486 -0.097563 -0.894445 -0.739033
14.62148 9.46495 5.94182 -0.669355 -0.134347 -0.973328
13.61691 7.51050 3.48000 -0.832543 0.792581 1.530749
10.72105 7.10828 7.31214 0.236476 0.277022 0.776844
12.99461 7.66156 8.31528 -0.974399 0.516297 -0.286176
9.97194 9.47044 8.91641 0.185474 -0.258153 0.103613
11.38862 9.75091 9.72084 -0.021635 -0.648064 -0.494109
13.17018 11.10686 4.30260 0.017624 -1.976464 0.120079
8.18362 12.27315 3.22529 1.356411 0.557209 -0.549973
19.13621 12.93568 7.77279 1.106841 2.669078 4.031554
21.26706 13.11328 6.88445 -0.793154 0.828298 0.487573
17.49019 12.42013 4.29854 -1.711927 -1.763509 4.818057
18.13677 12.72617 10.54617 0.489280 -1.478933 -3.570630
20.53526 9.64535 9.41062 -0.456936 0.503319 -0.041315
16.59483 11.70348 7.67090 1.253952 0.337252 1.063248
17.27007 16.55935 6.35970 0.432604 -0.603813 0.114721
17.34834 15.69451 7.90657 0.119316 -0.151416 -0.193602
16.31723 15.10223 6.58331 0.756777 -0.506315 -0.103829
18.77991 15.12136 3.82486 -0.095718 -0.815194 0.761987
20.17955 16.30691 7.11686 0.295204 -0.781843 -1.732026
18.84412 8.36018 4.55046 -0.058677 -0.123217 0.737520
19.77157 8.01187 6.89957 -0.021794 -0.648038 -0.054967
15.30648 5.82943 5.49634 0.268725 0.055714 0.070197
16.29687 7.35875 3.84356 0.110869 -0.222022 0.213837
15.47443 8.39383 8.45093 0.071253 -0.362101 -0.713612
15.88501 5.96815 8.11460 0.340183 0.294239 0.051852
17.65463 8.70198 9.49604 0.128155 0.352678 0.217992
18.44156 7.18188 9.53735 -1.409936 1.055540 -0.721976
18.31553 5.45055 3.74557 0.367392 0.085648 -0.275593
17.85342 4.44045 4.99473 0.089740 -0.118472 -0.007743
-----------------------------------------------------------------------------------
total drift: 0.007253 0.036548 0.004558
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -337.2751176877 eV
energy without entropy= -337.2540972142 energy(sigma->0) = -337.26811086
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.674 1.516 0.013 2.203
2 0.673 1.507 0.017 2.198
3 0.671 1.504 0.017 2.193
4 0.716 1.481 0.016 2.213
5 0.797 0.913 0.002 1.712
6 0.666 1.444 0.016 2.127
7 0.676 0.973 0.330 1.979
8 0.677 0.981 0.331 1.989
9 0.689 0.944 0.254 1.886
10 0.837 0.566 0.044 1.447
11 0.674 0.955 0.235 1.864
12 0.741 0.889 0.270 1.899
13 0.662 0.846 0.272 1.779
14 0.669 0.903 0.242 1.814
15 0.678 0.976 0.238 1.891
16 0.681 0.983 0.246 1.909
17 1.258 2.921 0.011 4.190
18 1.249 2.956 0.007 4.211
19 1.247 2.936 0.010 4.193
20 1.245 2.945 0.010 4.200
21 1.307 2.604 0.003 3.914
22 1.242 2.850 0.003 4.095
23 1.248 2.917 0.010 4.175
24 1.254 2.900 0.010 4.164
25 0.991 2.054 0.005 3.050
26 0.970 2.221 0.014 3.205
27 1.139 1.573 0.001 2.712
28 0.977 2.155 0.006 3.138
29 0.963 2.257 0.013 3.234
30 0.967 2.238 0.014 3.219
31 0.159 0.002 0.000 0.161
32 0.156 0.002 0.000 0.159
33 0.144 0.006 0.000 0.151
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.163 0.002 0.000 0.165
37 0.161 0.002 0.000 0.164
38 0.161 0.002 0.000 0.163
39 0.161 0.002 0.000 0.163
40 0.150 0.005 0.000 0.156
41 0.152 0.005 0.000 0.157
42 0.148 0.001 0.000 0.149
43 0.141 0.001 0.000 0.142
44 0.099 0.000 0.000 0.099
45 0.119 0.000 0.000 0.119
46 0.147 0.001 0.000 0.148
47 0.142 0.001 0.000 0.143
48 0.158 0.004 0.000 0.162
49 0.155 0.004 0.000 0.159
50 0.097 0.000 0.000 0.098
51 0.098 0.000 0.000 0.098
52 0.136 0.003 0.000 0.139
53 0.148 0.002 0.000 0.150
54 0.102 0.001 0.000 0.103
55 0.110 0.001 0.000 0.111
56 0.102 0.000 0.000 0.102
57 0.094 0.000 0.000 0.094
58 0.156 0.002 0.000 0.158
59 0.160 0.002 0.000 0.162
60 0.157 0.002 0.000 0.159
61 0.145 0.005 0.000 0.151
62 0.141 0.004 0.000 0.146
63 0.146 0.001 0.000 0.146
64 0.152 0.001 0.000 0.152
65 0.150 0.001 0.000 0.151
66 0.149 0.001 0.000 0.150
67 0.148 0.001 0.000 0.148
68 0.148 0.001 0.000 0.149
69 0.161 0.004 0.000 0.165
70 0.148 0.003 0.000 0.152
71 0.164 0.004 0.000 0.168
72 0.162 0.004 0.000 0.166
--------------------------------------------------
tot 33.25 52.99 2.66 88.91
total amount of memory used by VASP MPI-rank0 563005. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7973. 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): 705.837
User time (sec): 623.063
System time (sec): 82.773
Elapsed time (sec): 707.961
Maximum memory used (kb): 1319844.
Average memory used (kb): N/A
Minor page faults: 414679
Major page faults: 0
Voluntary context switches: 13472