iterations/neb0_image09_iter45_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 07:36:41
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 0.227 0.525 0.346- 31 1.10 32 1.11 8 1.85 7 1.87
2 0.280 0.394 0.298- 34 1.10 36 1.10 35 1.10 7 1.87
3 0.150 0.453 0.248- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.652 0.647 0.466- 53 1.10 52 1.15 12 1.71 13 1.90
5 0.572 0.591 0.534- 55 1.20 12 1.95
6 0.583 0.777 0.465- 59 1.10 60 1.10 58 1.11 13 1.92
7 0.280 0.487 0.304- 18 1.65 17 1.65 2 1.87 1 1.87
8 0.181 0.533 0.266- 20 1.66 19 1.68 1 1.85 3 1.87
9 0.370 0.536 0.378- 51 1.44 42 1.48 43 1.52 18 1.64 25 1.76 27 2.20
10 0.442 0.457 0.339- 45 1.49 44 1.71 25 1.73
11 0.385 0.417 0.508- 46 1.51 47 1.52 26 1.72 25 1.75
12 0.615 0.585 0.438- 22 1.66 4 1.71 21 1.78 5 1.95
13 0.634 0.731 0.419- 24 1.66 23 1.68 4 1.90 6 1.92
14 0.625 0.423 0.415- 64 1.49 63 1.52 22 1.65 28 1.75
15 0.559 0.323 0.345- 65 1.50 66 1.50 30 1.72 28 1.75
16 0.555 0.368 0.542- 67 1.49 68 1.50 29 1.69 28 1.79
17 0.294 0.519 0.206- 33 0.98 7 1.65
18 0.317 0.512 0.379- 9 1.64 7 1.65
19 0.206 0.560 0.172- 40 0.97 8 1.68
20 0.146 0.593 0.294- 41 0.97 8 1.66
21 0.584 0.590 0.337- 54 1.04 12 1.78
22 0.621 0.503 0.441- 14 1.65 12 1.66
23 0.627 0.717 0.310- 61 0.98 13 1.68
24 0.679 0.778 0.432- 62 0.98 13 1.66
25 0.399 0.466 0.416- 10 1.73 11 1.75 9 1.76
26 0.358 0.456 0.594- 48 1.02 49 1.03 11 1.72
27 0.426 0.567 0.293- 42 1.26 9 2.20
28 0.578 0.373 0.433- 14 1.75 15 1.75 16 1.79
29 0.591 0.387 0.625- 69 1.01 70 1.03 16 1.69
30 0.593 0.260 0.306- 71 1.01 72 1.02 15 1.72
31 0.216 0.496 0.405- 1 1.10
32 0.236 0.575 0.370- 1 1.11
33 0.269 0.541 0.176- 17 0.98
34 0.275 0.371 0.364- 2 1.10
35 0.312 0.375 0.272- 2 1.10
36 0.253 0.377 0.254- 2 1.10
37 0.123 0.460 0.198- 3 1.10
38 0.134 0.436 0.310- 3 1.10
39 0.172 0.413 0.225- 3 1.10
40 0.187 0.582 0.129- 19 0.97
41 0.117 0.581 0.320- 20 0.97
42 0.384 0.555 0.288- 27 1.26 9 1.48
43 0.373 0.595 0.442- 9 1.52
44 0.484 0.443 0.413- 10 1.71
45 0.457 0.421 0.258- 10 1.49
46 0.354 0.364 0.470- 11 1.51
47 0.427 0.385 0.544- 11 1.52
48 0.326 0.474 0.582- 26 1.02
49 0.374 0.488 0.636- 26 1.03
50 0.476 0.562 0.312-
51 0.395 0.592 0.347- 9 1.44
52 0.635 0.644 0.535- 4 1.15
53 0.688 0.636 0.460- 4 1.10
54 0.597 0.624 0.291- 21 1.04
55 0.568 0.601 0.613- 5 1.20
56 0.587 0.518 0.519-
57 0.537 0.613 0.484-
58 0.582 0.828 0.436- 6 1.11
59 0.585 0.784 0.538- 6 1.10
60 0.550 0.754 0.450- 6 1.10
61 0.633 0.755 0.270- 23 0.98
62 0.678 0.809 0.483- 24 0.98
63 0.635 0.419 0.316- 14 1.52
64 0.664 0.402 0.470- 14 1.49
65 0.517 0.291 0.377- 15 1.50
66 0.550 0.367 0.265- 15 1.50
67 0.519 0.419 0.558- 16 1.49
68 0.536 0.299 0.551- 16 1.50
69 0.595 0.436 0.642- 29 1.01
70 0.618 0.359 0.642- 29 1.03
71 0.618 0.272 0.262- 30 1.01
72 0.602 0.222 0.346- 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)
0.227335860 0.524716710 0.346191980
0.279986400 0.394224250 0.298468590
0.149771650 0.453280140 0.247877780
0.652321610 0.647065770 0.466270230
0.571774670 0.591446180 0.534286750
0.582957740 0.777038470 0.465334160
0.280455590 0.487415680 0.304224110
0.181134080 0.533079990 0.265639320
0.369540790 0.536105520 0.378215230
0.441898150 0.457399420 0.339158730
0.384762180 0.416813800 0.507833010
0.615418060 0.585371440 0.437963940
0.634088630 0.731100320 0.418952880
0.624756640 0.423082950 0.414912220
0.558713360 0.322873480 0.344823320
0.554589000 0.368060450 0.542136820
0.293948370 0.518830850 0.205909300
0.317425560 0.511780960 0.379010630
0.205789550 0.560437420 0.172281310
0.145700460 0.593376830 0.293691020
0.584419090 0.590230460 0.336644590
0.621420240 0.502958860 0.440874920
0.626700760 0.717354600 0.309751140
0.679480000 0.777761740 0.432276240
0.398967460 0.465609210 0.415556990
0.357674740 0.456332700 0.593763770
0.425500280 0.567088710 0.292503040
0.577917260 0.372871040 0.432810260
0.590537680 0.386994300 0.625221720
0.593052200 0.260293610 0.305560990
0.216398140 0.495958320 0.404950780
0.236125870 0.575284870 0.370333040
0.268907720 0.540833070 0.175662020
0.274724570 0.370985170 0.364006210
0.311658900 0.374966500 0.271853280
0.253255120 0.377384480 0.253704100
0.123221930 0.459712140 0.197938450
0.134178470 0.435972530 0.310290220
0.171982010 0.413128020 0.224569730
0.186836820 0.582414400 0.128505920
0.117359100 0.580550930 0.319951740
0.384452420 0.555072120 0.287779250
0.373214630 0.595103460 0.442103220
0.483961040 0.443424930 0.413295350
0.457045800 0.421005040 0.257582840
0.353734480 0.364294300 0.470092250
0.426916830 0.384853800 0.544406880
0.326346180 0.474295070 0.581529750
0.373950350 0.488305520 0.636102990
0.476128340 0.562463430 0.311735040
0.395310850 0.592111460 0.347031080
0.635067140 0.643919730 0.534646110
0.688068650 0.636253330 0.460411380
0.597062080 0.624429750 0.291033970
0.568421800 0.600716470 0.613142920
0.586859640 0.517757000 0.519141600
0.537361090 0.612869540 0.484246630
0.581896850 0.827886990 0.435671540
0.584616750 0.783739630 0.538271820
0.550350870 0.754089510 0.450133940
0.633184670 0.754629440 0.269699610
0.678465180 0.808515080 0.482932290
0.634705810 0.418500110 0.316008140
0.663771480 0.402280900 0.469862390
0.516615180 0.290927200 0.376970370
0.549962150 0.366515480 0.265420260
0.518749980 0.418579280 0.557514020
0.535997050 0.298769950 0.551099450
0.594976370 0.435639520 0.642153120
0.617881440 0.358519950 0.642234570
0.617563310 0.271575490 0.261576040
0.602352720 0.222073390 0.346068720
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)
0.22733586 0.52471671 0.34619198
0.27998640 0.39422425 0.29846859
0.14977165 0.45328014 0.24787778
0.65232161 0.64706577 0.46627023
0.57177467 0.59144618 0.53428675
0.58295774 0.77703847 0.46533416
0.28045559 0.48741568 0.30422411
0.18113408 0.53307999 0.26563932
0.36954079 0.53610552 0.37821523
0.44189815 0.45739942 0.33915873
0.38476218 0.41681380 0.50783301
0.61541806 0.58537144 0.43796394
0.63408863 0.73110032 0.41895288
0.62475664 0.42308295 0.41491222
0.55871336 0.32287348 0.34482332
0.55458900 0.36806045 0.54213682
0.29394837 0.51883085 0.20590930
0.31742556 0.51178096 0.37901063
0.20578955 0.56043742 0.17228131
0.14570046 0.59337683 0.29369102
0.58441909 0.59023046 0.33664459
0.62142024 0.50295886 0.44087492
0.62670076 0.71735460 0.30975114
0.67948000 0.77776174 0.43227624
0.39896746 0.46560921 0.41555699
0.35767474 0.45633270 0.59376377
0.42550028 0.56708871 0.29250304
0.57791726 0.37287104 0.43281026
0.59053768 0.38699430 0.62522172
0.59305220 0.26029361 0.30556099
0.21639814 0.49595832 0.40495078
0.23612587 0.57528487 0.37033304
0.26890772 0.54083307 0.17566202
0.27472457 0.37098517 0.36400621
0.31165890 0.37496650 0.27185328
0.25325512 0.37738448 0.25370410
0.12322193 0.45971214 0.19793845
0.13417847 0.43597253 0.31029022
0.17198201 0.41312802 0.22456973
0.18683682 0.58241440 0.12850592
0.11735910 0.58055093 0.31995174
0.38445242 0.55507212 0.28777925
0.37321463 0.59510346 0.44210322
0.48396104 0.44342493 0.41329535
0.45704580 0.42100504 0.25758284
0.35373448 0.36429430 0.47009225
0.42691683 0.38485380 0.54440688
0.32634618 0.47429507 0.58152975
0.37395035 0.48830552 0.63610299
0.47612834 0.56246343 0.31173504
0.39531085 0.59211146 0.34703108
0.63506714 0.64391973 0.53464611
0.68806865 0.63625333 0.46041138
0.59706208 0.62442975 0.29103397
0.56842180 0.60071647 0.61314292
0.58685964 0.51775700 0.51914160
0.53736109 0.61286954 0.48424663
0.58189685 0.82788699 0.43567154
0.58461675 0.78373963 0.53827182
0.55035087 0.75408951 0.45013394
0.63318467 0.75462944 0.26969961
0.67846518 0.80851508 0.48293229
0.63470581 0.41850011 0.31600814
0.66377148 0.40228090 0.46986239
0.51661518 0.29092720 0.37697037
0.54996215 0.36651548 0.26542026
0.51874998 0.41857928 0.55751402
0.53599705 0.29876995 0.55109945
0.59497637 0.43563952 0.64215312
0.61788144 0.35851995 0.64223457
0.61756331 0.27157549 0.26157604
0.60235272 0.22207339 0.34606872
position of ions in cartesian coordinates (Angst):
6.82007580 10.49433420 5.19287970
8.39959200 7.88448500 4.47702885
4.49314950 9.06560280 3.71816670
19.56964830 12.94131540 6.99405345
17.15324010 11.82892360 8.01430125
17.48873220 15.54076940 6.98001240
8.41366770 9.74831360 4.56336165
5.43402240 10.66159980 3.98458980
11.08622370 10.72211040 5.67322845
13.25694450 9.14798840 5.08738095
11.54286540 8.33627600 7.61749515
18.46254180 11.70742880 6.56945910
19.02265890 14.62200640 6.28429320
18.74269920 8.46165900 6.22368330
16.76140080 6.45746960 5.17234980
16.63767000 7.36120900 8.13205230
8.81845110 10.37661700 3.08863950
9.52276680 10.23561920 5.68515945
6.17368650 11.20874840 2.58421965
4.37101380 11.86753660 4.40536530
17.53257270 11.80460920 5.04966885
18.64260720 10.05917720 6.61312380
18.80102280 14.34709200 4.64626710
20.38440000 15.55523480 6.48414360
11.96902380 9.31218420 6.23335485
10.73024220 9.12665400 8.90645655
12.76500840 11.34177420 4.38754560
17.33751780 7.45742080 6.49215390
17.71613040 7.73988600 9.37832580
17.79156600 5.20587220 4.58341485
6.49194420 9.91916640 6.07426170
7.08377610 11.50569740 5.55499560
8.06723160 10.81666140 2.63493030
8.24173710 7.41970340 5.46009315
9.34976700 7.49933000 4.07779920
7.59765360 7.54768960 3.80556150
3.69665790 9.19424280 2.96907675
4.02535410 8.71945060 4.65435330
5.15946030 8.26256040 3.36854595
5.60510460 11.64828800 1.92758880
3.52077300 11.61101860 4.79927610
11.53357260 11.10144240 4.31668875
11.19643890 11.90206920 6.63154830
14.51883120 8.86849860 6.19943025
13.71137400 8.42010080 3.86374260
10.61203440 7.28588600 7.05138375
12.80750490 7.69707600 8.16610320
9.79038540 9.48590140 8.72294625
11.21851050 9.76611040 9.54154485
14.28385020 11.24926860 4.67602560
11.85932550 11.84222920 5.20546620
19.05201420 12.87839460 8.01969165
20.64205950 12.72506660 6.90617070
17.91186240 12.48859500 4.36550955
17.05265400 12.01432940 9.19714380
17.60578920 10.35514000 7.78712400
16.12083270 12.25739080 7.26369945
17.45690550 16.55773980 6.53507310
17.53850250 15.67479260 8.07407730
16.51052610 15.08179020 6.75200910
18.99554010 15.09258880 4.04549415
20.35395540 16.17030160 7.24398435
19.04117430 8.37000220 4.74012210
19.91314440 8.04561800 7.04793585
15.49845540 5.81854400 5.65455555
16.49886450 7.33030960 3.98130390
15.56249940 8.37158560 8.36271030
16.07991150 5.97539900 8.26649175
17.84929110 8.71279040 9.63229680
18.53644320 7.17039900 9.63351855
18.52689930 5.43150980 3.92364060
18.07058160 4.44146780 5.19103080
--------------------------------------------------------------------------------------------------------
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 563018. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7986. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 97 NGY = 65 NGZ = 49
(NGX =300 NGY =196 NGZ =160)
gives a total of 308945 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 184.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2388
Maximum index for augmentation-charges 1430 (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) : 0.1429443E+04 (-0.4409859E+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 = 15261.54814236
-Hartree energ DENC = -20809.89354397
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 422.95036035
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.00643165
eigenvalues EBANDS = -1091.00560888
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1429.44287040 eV
energy without entropy = 1429.44930205 energy(sigma->0) = 1429.44501428
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.1195893E+04 (-0.1120730E+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 = 15261.54814236
-Hartree energ DENC = -20809.89354397
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 422.95036035
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.06572922
eigenvalues EBANDS = -2286.97126462
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 233.54937553 eV
energy without entropy = 233.48364630 energy(sigma->0) = 233.52746579
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5725332E+03 (-0.5673796E+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 = 15261.54814236
-Hartree energ DENC = -20809.89354397
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 422.95036035
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2859.45035761
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -338.98385087 eV
energy without entropy = -338.99544668 energy(sigma->0) = -338.98771614
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7560949E+02 (-0.7503024E+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 = 15261.54814236
-Hartree energ DENC = -20809.89354397
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 422.95036035
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2935.05985189
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.59334515 eV
energy without entropy = -414.60494097 energy(sigma->0) = -414.59721043
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1912649E+01 (-0.1905903E+01)
number of electron 183.9999942 magnetization
augmentation part 8.0333952 magnetization
Broyden mixing:
rms(total) = 0.41343E+01 rms(broyden)= 0.41318E+01
rms(prec ) = 0.42913E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15261.54814236
-Hartree energ DENC = -20809.89354397
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 422.95036035
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2936.97250050
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.50599376 eV
energy without entropy = -416.51758957 energy(sigma->0) = -416.50985903
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.4291342E+02 (-0.1434852E+02)
number of electron 183.9999959 magnetization
augmentation part 6.1136789 magnetization
Broyden mixing:
rms(total) = 0.20226E+01 rms(broyden)= 0.20217E+01
rms(prec ) = 0.20594E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1258
1.1258
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15261.54814236
-Hartree energ DENC = -21223.50597327
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 446.99463993
PAW double counting = 9945.48746889 -9799.64718544
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2499.72297075
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.59257688 eV
energy without entropy = -373.60417270 energy(sigma->0) = -373.59644215
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.3102783E+01 (-0.1180122E+01)
number of electron 183.9999960 magnetization
augmentation part 5.8898404 magnetization
Broyden mixing:
rms(total) = 0.10071E+01 rms(broyden)= 0.10069E+01
rms(prec ) = 0.10324E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2630
1.2630 1.2630
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15261.54814236
-Hartree energ DENC = -21348.30292267
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 453.94340415
PAW double counting = 14431.96477299 -14286.59149914
entropy T*S EENTRO = 0.01159619
eigenvalues EBANDS = -2378.30499357
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -370.48979410 eV
energy without entropy = -370.50139029 energy(sigma->0) = -370.49365950
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1385518E+01 (-0.1724210E+00)
number of electron 183.9999960 magnetization
augmentation part 5.9391384 magnetization
Broyden mixing:
rms(total) = 0.42851E+00 rms(broyden)= 0.42848E+00
rms(prec ) = 0.44690E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4665
2.2806 1.0595 1.0595
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15261.54814236
-Hartree energ DENC = -21423.99622129
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.83588175
PAW double counting = 16611.52913681 -16466.34123241
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2304.93328449
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -369.10427587 eV
energy without entropy = -369.11587168 energy(sigma->0) = -369.10814114
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.5317512E+00 (-0.6874956E-01)
number of electron 183.9999960 magnetization
augmentation part 5.9363579 magnetization
Broyden mixing:
rms(total) = 0.98746E-01 rms(broyden)= 0.98687E-01
rms(prec ) = 0.11888E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3622
2.2770 1.0789 1.0789 1.0140
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15261.54814236
-Hartree energ DENC = -21503.83479918
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.58585814
PAW double counting = 18252.11052283 -18107.12817101
entropy T*S EENTRO = 0.01159583
eigenvalues EBANDS = -2228.10737923
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -368.57252468 eV
energy without entropy = -368.58412051 energy(sigma->0) = -368.57638996
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.5972266E-01 (-0.1108169E-01)
number of electron 183.9999960 magnetization
augmentation part 5.9186400 magnetization
Broyden mixing:
rms(total) = 0.69899E-01 rms(broyden)= 0.69881E-01
rms(prec ) = 0.87064E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3601
2.2370 1.4605 0.8975 1.1027 1.1027
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15261.54814236
-Hartree energ DENC = -21526.25560917
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 462.15046521
PAW double counting = 18283.16350530 -18138.16202359
entropy T*S EENTRO = 0.01159583
eigenvalues EBANDS = -2206.21058354
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -368.51280202 eV
energy without entropy = -368.52439785 energy(sigma->0) = -368.51666730
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.3386688E-01 (-0.2747583E-02)
number of electron 183.9999960 magnetization
augmentation part 5.9145193 magnetization
Broyden mixing:
rms(total) = 0.40790E-01 rms(broyden)= 0.40782E-01
rms(prec ) = 0.57629E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4242
2.2734 2.2734 0.9520 0.9520 1.0474 1.0474
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15261.54814236
-Hartree energ DENC = -21545.37996239
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 462.46836936
PAW double counting = 18273.38521159 -18128.31848506
entropy T*S EENTRO = 0.01159582
eigenvalues EBANDS = -2187.43551241
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -368.47893514 eV
energy without entropy = -368.49053096 energy(sigma->0) = -368.48280042
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.2208321E-01 (-0.1445774E-02)
number of electron 183.9999960 magnetization
augmentation part 5.9142328 magnetization
Broyden mixing:
rms(total) = 0.21671E-01 rms(broyden)= 0.21667E-01
rms(prec ) = 0.36229E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4813
2.5974 2.5974 0.9951 1.1058 1.1058 0.9839 0.9839
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15261.54814236
-Hartree energ DENC = -21566.60091211
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 462.79769500
PAW double counting = 18245.68201462 -18100.56689871
entropy T*S EENTRO = 0.01159583
eigenvalues EBANDS = -2166.57019451
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -368.45685193 eV
energy without entropy = -368.46844776 energy(sigma->0) = -368.46071721
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.2895430E-02 (-0.1547466E-02)
number of electron 183.9999960 magnetization
augmentation part 5.9109912 magnetization
Broyden mixing:
rms(total) = 0.14911E-01 rms(broyden)= 0.14906E-01
rms(prec ) = 0.24145E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5031
3.1124 2.5220 1.2807 1.2807 1.0174 1.0174 0.8971 0.8971
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15261.54814236
-Hartree energ DENC = -21585.69741742
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.05372021
PAW double counting = 18224.78946491 -18079.64810272
entropy T*S EENTRO = 0.01159582
eigenvalues EBANDS = -2147.75306525
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -368.45395650 eV
energy without entropy = -368.46555232 energy(sigma->0) = -368.45782178
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.9737697E-02 (-0.7646293E-03)
number of electron 183.9999960 magnetization
augmentation part 5.9118913 magnetization
Broyden mixing:
rms(total) = 0.10311E-01 rms(broyden)= 0.10305E-01
rms(prec ) = 0.15942E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5999
3.8534 2.5200 1.7186 1.2425 1.2425 0.9829 0.9829 0.9280 0.9280
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15261.54814236
-Hartree energ DENC = -21598.57076162
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.14623756
PAW double counting = 18197.71792731 -18052.55930627
entropy T*S EENTRO = 0.01159582
eigenvalues EBANDS = -2134.99923495
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -368.46369420 eV
energy without entropy = -368.47529002 energy(sigma->0) = -368.46755947
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1113948E-01 (-0.3745287E-03)
number of electron 183.9999960 magnetization
augmentation part 5.9106984 magnetization
Broyden mixing:
rms(total) = 0.62365E-02 rms(broyden)= 0.62337E-02
rms(prec ) = 0.93357E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7267
5.2055 2.5888 2.3474 1.1294 1.1294 0.9840 0.9957 0.9957 0.9454 0.9454
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15261.54814236
-Hartree energ DENC = -21609.25767893
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.22800671
PAW double counting = 18188.86764705 -18043.70542536
entropy T*S EENTRO = 0.01159582
eigenvalues EBANDS = -2124.40882692
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -368.47483368 eV
energy without entropy = -368.48642950 energy(sigma->0) = -368.47869895
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.8687681E-02 (-0.1777505E-03)
number of electron 183.9999960 magnetization
augmentation part 5.9101097 magnetization
Broyden mixing:
rms(total) = 0.41569E-02 rms(broyden)= 0.41551E-02
rms(prec ) = 0.58293E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7446
5.6418 2.6180 2.4603 1.1677 1.1677 1.2333 0.9407 1.0398 1.0398 0.9405
0.9405
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15261.54814236
-Hartree energ DENC = -21615.16312878
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.25767043
PAW double counting = 18189.27595996 -18044.11203415
entropy T*S EENTRO = 0.01159582
eigenvalues EBANDS = -2118.54343258
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -368.48352136 eV
energy without entropy = -368.49511718 energy(sigma->0) = -368.48738663
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.9302222E-02 (-0.7537557E-04)
number of electron 183.9999960 magnetization
augmentation part 5.9106205 magnetization
Broyden mixing:
rms(total) = 0.30925E-02 rms(broyden)= 0.30911E-02
rms(prec ) = 0.41344E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8118
6.2569 3.2045 2.4311 1.7951 1.1326 1.1326 0.9943 0.9943 0.9437 0.9437
0.9565 0.9565
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15261.54814236
-Hartree energ DENC = -21617.04232378
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.25270238
PAW double counting = 18195.99168402 -18050.82685094
entropy T*S EENTRO = 0.01159582
eigenvalues EBANDS = -2116.66947902
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -368.49282358 eV
energy without entropy = -368.50441940 energy(sigma->0) = -368.49668885
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.7618862E-02 (-0.4747492E-04)
number of electron 183.9999960 magnetization
augmentation part 5.9101954 magnetization
Broyden mixing:
rms(total) = 0.17281E-02 rms(broyden)= 0.17277E-02
rms(prec ) = 0.23322E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8415
6.8967 3.3395 2.2856 2.2856 1.2167 1.2167 1.0439 1.0439 0.8688 0.9396
0.9396 0.9314 0.9314
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15261.54814236
-Hartree energ DENC = -21618.48581170
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.24624258
PAW double counting = 18202.10178054 -18056.93722426
entropy T*S EENTRO = 0.01159582
eigenvalues EBANDS = -2115.22687336
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -368.50044244 eV
energy without entropy = -368.51203826 energy(sigma->0) = -368.50430772
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.2613744E-02 (-0.1004532E-04)
number of electron 183.9999960 magnetization
augmentation part 5.9101793 magnetization
Broyden mixing:
rms(total) = 0.11650E-02 rms(broyden)= 0.11648E-02
rms(prec ) = 0.16292E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8682
7.2377 3.8235 2.3909 2.3909 1.2395 1.2395 1.0963 1.0963 0.9247 0.9247
0.9756 0.9756 0.9196 0.9196
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15261.54814236
-Hartree energ DENC = -21618.86103673
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.24199264
PAW double counting = 18202.03755988 -18056.87163967
entropy T*S EENTRO = 0.01159582
eigenvalues EBANDS = -2114.85137607
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -368.50305619 eV
energy without entropy = -368.51465200 energy(sigma->0) = -368.50692146
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.2463429E-02 (-0.1155187E-04)
number of electron 183.9999960 magnetization
augmentation part 5.9101210 magnetization
Broyden mixing:
rms(total) = 0.75924E-03 rms(broyden)= 0.75907E-03
rms(prec ) = 0.10281E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8844
7.6161 4.1002 2.4308 2.4308 1.5119 1.2062 1.2062 1.0241 1.0241 0.9520
0.9520 1.0031 1.0031 0.9030 0.9030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15261.54814236
-Hartree energ DENC = -21619.12791418
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.23787233
PAW double counting = 18202.59719189 -18057.43127109
entropy T*S EENTRO = 0.01159582
eigenvalues EBANDS = -2114.58284234
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -368.50551962 eV
energy without entropy = -368.51711543 energy(sigma->0) = -368.50938489
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.1019659E-02 (-0.3456220E-05)
number of electron 183.9999960 magnetization
augmentation part 5.9100516 magnetization
Broyden mixing:
rms(total) = 0.51532E-03 rms(broyden)= 0.51520E-03
rms(prec ) = 0.69594E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9741
8.0557 4.9002 2.6466 2.6466 2.0185 1.1503 1.1503 1.2093 1.2093 0.9818
0.9818 0.9584 0.9584 0.8871 0.9154 0.9154
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15261.54814236
-Hartree energ DENC = -21619.30233287
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.23813512
PAW double counting = 18202.21982655 -18057.05405101
entropy T*S EENTRO = 0.01159582
eigenvalues EBANDS = -2114.40956085
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -368.50653928 eV
energy without entropy = -368.51813509 energy(sigma->0) = -368.51040455
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 273
total energy-change (2. order) :-0.7833267E-03 (-0.3723294E-05)
number of electron 183.9999960 magnetization
augmentation part 5.9100914 magnetization
Broyden mixing:
rms(total) = 0.32622E-03 rms(broyden)= 0.32611E-03
rms(prec ) = 0.41673E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9628
8.2383 5.1918 2.8910 2.5116 1.9820 1.3036 1.3036 1.1999 1.1999 1.0178
1.0178 0.9233 0.9233 0.9575 0.9575 0.8741 0.8741
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15261.54814236
-Hartree energ DENC = -21619.36721978
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.23641756
PAW double counting = 18201.21199160 -18056.04619417
entropy T*S EENTRO = 0.01159582
eigenvalues EBANDS = -2114.34376159
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -368.50732260 eV
energy without entropy = -368.51891842 energy(sigma->0) = -368.51118788
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1746366E-03 (-0.4336474E-06)
number of electron 183.9999960 magnetization
augmentation part 5.9100836 magnetization
Broyden mixing:
rms(total) = 0.19500E-03 rms(broyden)= 0.19490E-03
rms(prec ) = 0.27162E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9817
8.3511 5.4728 3.0377 2.6163 1.9186 1.9186 1.1972 1.1972 1.0189 1.0189
1.1650 1.1650 0.9187 0.9187 0.9667 0.9667 0.9111 0.9111
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15261.54814236
-Hartree energ DENC = -21619.39617826
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.23669405
PAW double counting = 18201.18966889 -18056.02388571
entropy T*S EENTRO = 0.01159582
eigenvalues EBANDS = -2114.31523997
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -368.50749724 eV
energy without entropy = -368.51909306 energy(sigma->0) = -368.51136251
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.1633792E-03 (-0.5283018E-06)
number of electron 183.9999960 magnetization
augmentation part 5.9100757 magnetization
Broyden mixing:
rms(total) = 0.18377E-03 rms(broyden)= 0.18368E-03
rms(prec ) = 0.21892E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9867
8.4929 5.7808 3.3016 2.4678 2.2752 1.9740 1.1582 1.1582 1.3036 1.3036
0.9910 0.9910 0.9494 0.9494 0.8895 0.9373 0.9373 0.9437 0.9437
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15261.54814236
-Hartree energ DENC = -21619.41268655
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.23652740
PAW double counting = 18200.96129231 -18055.79551017
entropy T*S EENTRO = 0.01159582
eigenvalues EBANDS = -2114.29872737
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -368.50766062 eV
energy without entropy = -368.51925644 energy(sigma->0) = -368.51152589
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.5775720E-04 (-0.2024725E-06)
number of electron 183.9999960 magnetization
augmentation part 5.9100683 magnetization
Broyden mixing:
rms(total) = 0.12451E-03 rms(broyden)= 0.12448E-03
rms(prec ) = 0.14904E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0083
8.4442 6.1740 3.6436 2.4678 2.4278 2.0052 1.2757 1.2757 1.3306 1.3306
1.0079 1.0079 0.9196 0.9196 1.1012 1.1012 0.9399 0.9399 0.9268 0.9268
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15261.54814236
-Hartree energ DENC = -21619.42964796
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.23664064
PAW double counting = 18201.05369805 -18055.88794668
entropy T*S EENTRO = 0.01159582
eigenvalues EBANDS = -2114.28190619
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -368.50771838 eV
energy without entropy = -368.51931419 energy(sigma->0) = -368.51158365
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.4163672E-04 (-0.2038030E-06)
number of electron 183.9999960 magnetization
augmentation part 5.9100755 magnetization
Broyden mixing:
rms(total) = 0.88427E-04 rms(broyden)= 0.88363E-04
rms(prec ) = 0.10171E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0319
8.6016 6.5482 4.2350 2.6015 2.5452 1.8631 1.2395 1.2395 1.5184 1.3045
1.3045 0.9970 0.9970 0.9209 0.9209 1.0499 1.0499 1.0022 0.9132 0.9092
0.9092
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15261.54814236
-Hartree energ DENC = -21619.43947109
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.23659223
PAW double counting = 18201.04171038 -18055.87594730
entropy T*S EENTRO = 0.01159582
eigenvalues EBANDS = -2114.27208801
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -368.50776001 eV
energy without entropy = -368.51935583 energy(sigma->0) = -368.51162529
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1616632E-04 (-0.9043154E-07)
number of electron 183.9999960 magnetization
augmentation part 5.9100682 magnetization
Broyden mixing:
rms(total) = 0.74411E-04 rms(broyden)= 0.74392E-04
rms(prec ) = 0.82350E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0213
8.5927 6.8444 4.3030 2.7574 2.5698 1.8160 1.8160 1.2828 1.2828 1.2326
1.2326 1.0008 1.0008 1.2773 0.9191 0.9191 0.9814 0.9814 0.9898 0.9077
0.8808 0.8808
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15261.54814236
-Hartree energ DENC = -21619.44869636
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.23670001
PAW double counting = 18201.04709382 -18055.88131776
entropy T*S EENTRO = 0.01159582
eigenvalues EBANDS = -2114.26299965
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -368.50777618 eV
energy without entropy = -368.51937200 energy(sigma->0) = -368.51164145
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.7914081E-05 (-0.4193127E-07)
number of electron 183.9999960 magnetization
augmentation part 5.9100682 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15261.54814236
-Hartree energ DENC = -21619.44957765
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.23664991
PAW double counting = 18201.09191288 -18055.92612680
entropy T*S EENTRO = 0.01159582
eigenvalues EBANDS = -2114.26208620
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -368.50778409 eV
energy without entropy = -368.51937991 energy(sigma->0) = -368.51164937
--------------------------------------------------------------------------------------------------------
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 -57.4989 2 -57.4901 3 -57.9617 4 -57.9255 5 -57.5440
6 -58.0157 7 -93.0035 8 -93.4415 9 -93.3167 10 -94.1759
11 -93.0615 12 -93.4721 13 -93.8268 14 -93.3704 15 -92.9034
16 -92.8679 17 -79.3539 18 -79.6175 19 -80.4112 20 -80.2022
21 -78.9431 22 -80.2563 23 -80.3764 24 -80.2925 25 -72.4096
26 -72.5412 27 -72.6936 28 -72.1042 29 -72.4826 30 -72.3919
31 -41.6930 32 -41.5561 33 -43.3857 34 -41.2843 35 -41.2806
36 -41.3614 37 -41.7618 38 -41.7997 39 -41.7355 40 -44.6951
41 -44.6285 42 -42.2039 43 -40.2241 44 -39.1851 45 -41.1545
46 -39.7174 47 -39.9158 48 -43.1103 49 -43.1069 50 -39.1367
51 -43.3351 52 -41.9776 53 -42.0012 54 -42.5103 55 -40.5774
56 -40.3845 57 -39.6903 58 -41.6716 59 -41.6593 60 -41.5148
61 -44.6385 62 -44.6358 63 -39.8903 64 -39.9252 65 -39.9207
66 -39.7842 67 -39.6163 68 -39.9047 69 -43.1588 70 -43.0407
71 -43.1403 72 -43.1351
E-fermi : -3.5896 XC(G=0): -1.0348 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.9752 2.00000
2 -24.9554 2.00000
3 -24.4623 2.00000
4 -24.4296 2.00000
5 -24.4134 2.00000
6 -24.0612 2.00000
7 -23.5330 2.00000
8 -22.6894 2.00000
9 -20.7539 2.00000
10 -20.6774 2.00000
11 -20.5194 2.00000
12 -20.3490 2.00000
13 -19.6285 2.00000
14 -19.2623 2.00000
15 -17.6197 2.00000
16 -17.2345 2.00000
17 -16.7763 2.00000
18 -16.7257 2.00000
19 -16.3230 2.00000
20 -14.8408 2.00000
21 -13.6445 2.00000
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--------------------------------------------------------------------------------------------------------
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
10.175 13.531 0.001 0.003 -0.001 -0.003 -0.010 0.003
13.531 17.991 0.001 0.004 -0.001 -0.004 -0.013 0.004
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total augmentation occupancy for first ion, spin component: 1
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------------------------ 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 4226.51724 4730.89761 6304.12085 546.92995 -572.26017 1038.63777
Hartree 6214.95503 6891.82441 8512.67302 509.34212 -508.38585 1052.13015
E(xc) -718.48428 -719.67435 -719.12709 -0.20802 -0.52398 -0.46741
Local -12420.33567-13621.77357-16790.74310 -1056.20682 1058.85096 -2097.98441
n-local -53.26484 -51.71837 -50.39340 0.58096 5.17664 -0.02303
augment 9.48765 10.33177 8.62656 -0.35651 1.02626 -0.23899
Kinetic 2720.95794 2729.70553 2699.45510 13.48703 17.10187 4.75267
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.4041874 -17.6442322 -22.6253323 13.5687088 0.9857247 -3.1932307
in kB -1.3180913 -3.1410210 -4.0277549 2.4154975 0.1754784 -0.5684580
external PRESSURE = -2.8289557 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 9000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
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POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.82008 10.49433 5.19288 -0.140179 -0.015665 0.017709
8.39959 7.88449 4.47703 -0.012392 -0.014937 0.022053
4.49315 9.06560 3.71817 -0.025909 -0.010286 -0.035837
19.56965 12.94132 6.99405 1.173135 1.795492 1.015111
17.15324 11.82892 8.01430 -1.648641 -1.828314 -1.673671
17.48873 15.54077 6.98001 0.339476 -0.118821 -0.038634
8.41367 9.74831 4.56336 0.085745 0.126073 0.098853
5.43402 10.66160 3.98459 -0.069179 0.003569 -0.003088
11.08622 10.72211 5.67323 -2.846866 -3.161366 3.126532
13.25694 9.14799 5.08738 2.653662 2.945986 2.524235
11.54287 8.33628 7.61750 0.038550 -0.917272 -0.081050
18.46254 11.70743 6.56946 -5.766794 -1.807949 -1.701623
19.02266 14.62201 6.28429 -0.087783 -0.123342 -0.016016
18.74270 8.46166 6.22368 0.310339 -0.343497 -0.660198
16.76140 6.45747 5.17235 -0.267907 0.249158 -0.275645
16.63767 7.36121 8.13205 -0.652511 -0.024079 -0.796948
8.81845 10.37662 3.08864 -0.121992 -0.020566 -0.030728
9.52277 10.23562 5.68516 -0.623086 -0.147840 0.211941
6.17369 11.20875 2.58422 -0.125814 0.041341 -0.132751
4.37101 11.86754 4.40537 -0.283471 0.094472 0.065661
17.53257 11.80461 5.04967 2.267470 1.480238 0.211357
18.64261 10.05918 6.61312 1.180928 -0.435861 -0.244906
18.80102 14.34709 4.64627 0.333994 0.395364 -0.055910
20.38440 15.55523 6.48414 -0.077486 0.636723 0.236715
11.96902 9.31218 6.23335 -0.024687 0.251911 -0.945845
10.73024 9.12665 8.90646 -0.114759 0.422581 0.075901
12.76501 11.34177 4.38755 3.236501 -2.204782 2.781140
17.33752 7.45742 6.49215 0.250466 0.367224 0.615298
17.71613 7.73989 9.37833 1.159038 -0.432356 0.664106
17.79157 5.20587 4.58341 -0.111162 0.007799 0.136976
6.49194 9.91917 6.07426 -0.055415 0.002419 0.014059
7.08378 11.50570 5.55500 -0.025207 -0.071421 -0.048279
8.06723 10.81666 2.63493 0.061918 -0.017163 0.005269
8.24174 7.41970 5.46009 -0.020578 0.008257 0.051338
9.34977 7.49933 4.07780 0.006192 0.036003 -0.029219
7.59765 7.54769 3.80556 -0.033743 -0.077170 -0.057816
3.69666 9.19424 2.96908 -0.003373 -0.031535 -0.006900
4.02535 8.71945 4.65435 0.007189 0.011612 -0.020281
5.15946 8.26256 3.36855 -0.009578 0.004237 -0.011599
5.60510 11.64829 1.92759 0.098431 -0.058924 0.091806
3.52077 11.61102 4.79928 0.109172 0.036946 -0.054613
11.53357 11.10144 4.31669 -2.205311 -0.197695 -3.689261
11.19644 11.90207 6.63155 -0.160654 -0.370840 0.294412
14.51883 8.86850 6.19943 -1.363907 0.265789 -1.719490
13.71137 8.42010 3.86374 -0.790395 0.057043 -0.244703
10.61203 7.28589 7.05138 0.133615 0.138692 0.375801
12.80750 7.69708 8.16610 -0.344542 0.265190 -0.226735
9.79039 9.48590 8.72295 0.100496 -0.080315 0.044825
11.21851 9.76611 9.54154 -0.027952 -0.236079 -0.206639
14.28385 11.24927 4.67603 -1.376368 0.081870 -0.768444
11.85933 11.84223 5.20547 4.199738 2.857924 -1.528069
19.05201 12.87839 8.01969 1.678246 0.547946 -0.475812
20.64206 12.72507 6.90617 0.088002 0.510223 0.215270
17.91186 12.48859 4.36551 -0.851816 -1.364345 1.838447
17.05265 12.01433 9.19714 0.448147 -0.082056 -2.777942
17.60579 10.35514 7.78712 -2.519608 3.181680 1.293477
16.12083 12.25739 7.26370 2.439209 -1.810168 2.660102
17.45691 16.55774 6.53507 0.152489 -0.227248 0.030696
17.53850 15.67479 8.07408 0.040163 -0.060682 -0.050511
16.51053 15.08179 6.75201 0.296967 -0.178846 -0.029862
18.99554 15.09259 4.04549 -0.092903 -0.199750 0.177083
20.35396 16.17030 7.24398 0.091300 -0.140292 -0.342133
19.04117 8.37000 4.74012 -0.023064 -0.078445 0.348434
19.91314 8.04562 7.04794 -0.027082 -0.254260 -0.058395
15.49846 5.81854 5.65456 0.084716 0.013858 0.039029
16.49886 7.33031 3.98130 0.037530 -0.100423 0.114579
15.56250 8.37159 8.36271 -0.022522 -0.072525 -0.241610
16.07991 5.97540 8.26649 0.155219 0.080038 0.026143
17.84929 8.71279 9.63230 -0.029203 0.126010 0.120429
18.53644 7.17040 9.63352 -0.441179 0.338007 -0.180199
18.52690 5.43151 3.92364 0.126750 0.033244 -0.107946
18.07058 4.44147 5.19103 0.040231 -0.097808 0.024518
-----------------------------------------------------------------------------------
total drift: 0.017826 0.019291 0.005978
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -368.5077840945 eV
energy without entropy= -368.5193799097 energy(sigma->0) = -368.51164937
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.672 1.502 0.013 2.188
2 0.672 1.507 0.017 2.196
3 0.672 1.504 0.017 2.193
4 0.681 1.514 0.014 2.209
5 0.659 1.276 0.008 1.943
6 0.669 1.482 0.017 2.168
7 0.670 0.969 0.337 1.977
8 0.674 0.967 0.323 1.964
9 0.676 1.013 0.338 2.028
10 0.688 0.818 0.154 1.660
11 0.677 0.974 0.233 1.884
12 0.671 0.929 0.323 1.923
13 0.667 0.930 0.306 1.903
14 0.671 0.952 0.268 1.890
15 0.678 0.978 0.236 1.892
16 0.680 0.983 0.238 1.901
17 1.244 2.948 0.010 4.203
18 1.243 2.970 0.006 4.219
19 1.242 2.951 0.010 4.203
20 1.245 2.945 0.010 4.201
21 1.254 2.859 0.008 4.121
22 1.241 2.977 0.005 4.223
23 1.244 2.942 0.010 4.197
24 1.247 2.938 0.011 4.196
25 0.982 2.187 0.007 3.175
26 0.965 2.227 0.014 3.205
27 1.126 1.770 0.010 2.906
28 0.974 2.179 0.006 3.160
29 0.963 2.244 0.014 3.221
30 0.965 2.236 0.014 3.215
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.160
33 0.148 0.006 0.000 0.154
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.165
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 0.153 0.006 0.000 0.159
41 0.154 0.006 0.000 0.160
42 0.146 0.004 0.000 0.150
43 0.147 0.001 0.000 0.147
44 0.131 0.000 0.000 0.131
45 0.144 0.001 0.000 0.145
46 0.150 0.001 0.000 0.150
47 0.147 0.001 0.000 0.148
48 0.159 0.004 0.000 0.164
49 0.158 0.004 0.000 0.162
50 0.111 0.000 0.000 0.112
51 0.135 0.003 0.000 0.139
52 0.147 0.002 0.000 0.149
53 0.158 0.002 0.000 0.160
54 0.136 0.004 0.000 0.140
55 0.140 0.002 0.000 0.142
56 0.109 0.001 0.000 0.110
57 0.124 0.001 0.000 0.125
58 0.160 0.002 0.000 0.162
59 0.161 0.002 0.000 0.163
60 0.159 0.002 0.000 0.162
61 0.152 0.006 0.000 0.158
62 0.152 0.006 0.000 0.158
63 0.149 0.001 0.000 0.150
64 0.153 0.001 0.000 0.153
65 0.151 0.001 0.000 0.152
66 0.150 0.001 0.000 0.151
67 0.151 0.001 0.000 0.151
68 0.151 0.001 0.000 0.151
69 0.161 0.004 0.000 0.165
70 0.158 0.004 0.000 0.161
71 0.162 0.004 0.000 0.166
72 0.162 0.004 0.000 0.166
--------------------------------------------------
tot 33.03 54.77 2.98 90.79
total amount of memory used by VASP MPI-rank0 563018. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7986. 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): 662.040
User time (sec): 597.896
System time (sec): 64.144
Elapsed time (sec): 662.056
Maximum memory used (kb): 1292300.
Average memory used (kb): N/A
Minor page faults: 368125
Major page faults: 0
Voluntary context switches: 10832