iterations/neb0_image07_iter21_OUTCAR.out output for 43: 3.6A-->1.6A 715(amd-3) Si-CH2H...H2HC-Si two dimer closed (TSS)
Status:
finished
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 01:49:02
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 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
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 0.360 0.531 0.423- 32 1.10 31 1.10 8 1.86 7 1.88
2 0.373 0.421 0.570- 36 1.10 34 1.10 35 1.10 7 1.87
3 0.463 0.519 0.412- 39 1.09 37 1.10 38 1.10 8 1.85
4 0.582 0.352 0.308- 53 1.10 52 1.10 13 1.86 12 1.88
5 0.519 0.389 0.464- 55 1.09 57 1.10 56 1.11 12 1.86
6 0.505 0.253 0.267- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.341 0.497 0.534- 18 1.65 17 1.65 2 1.87 1 1.88
8 0.415 0.575 0.418- 20 1.67 19 1.68 3 1.85 1 1.86
9 0.236 0.481 0.557- 43 1.49 42 1.49 18 1.64 25 1.75
10 0.181 0.398 0.680- 44 1.49 45 1.49 27 1.73 25 1.75
11 0.232 0.332 0.524- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.578 0.384 0.426- 21 1.65 22 1.65 5 1.86 4 1.88
13 0.565 0.263 0.291- 24 1.67 23 1.67 4 1.86 6 1.87
14 0.643 0.505 0.459- 63 1.49 64 1.49 22 1.65 28 1.74
15 0.634 0.614 0.597- 66 1.49 65 1.49 30 1.72 28 1.76
16 0.604 0.640 0.407- 68 1.49 67 1.50 29 1.72 28 1.75
17 0.345 0.558 0.610- 33 0.98 7 1.65
18 0.289 0.475 0.526- 9 1.64 7 1.65
19 0.417 0.618 0.515- 40 0.97 8 1.68
20 0.415 0.626 0.329- 41 0.97 8 1.67
21 0.607 0.336 0.494- 54 0.98 12 1.65
22 0.599 0.461 0.431- 14 1.65 12 1.65
23 0.581 0.225 0.385- 61 0.97 13 1.67
24 0.595 0.226 0.211- 62 0.97 13 1.67
25 0.217 0.402 0.588- 9 1.75 10 1.75 11 1.76
26 0.233 0.345 0.411- 48 1.02 49 1.02 11 1.72
27 0.133 0.446 0.673- 50 1.02 51 1.02 10 1.73
28 0.627 0.587 0.486- 14 1.74 16 1.75 15 1.76
29 0.615 0.621 0.298- 69 1.01 70 1.01 16 1.72
30 0.687 0.634 0.633- 71 1.02 72 1.02 15 1.72
31 0.360 0.490 0.373- 1 1.10
32 0.335 0.567 0.401- 1 1.10
33 0.369 0.590 0.597- 17 0.98
34 0.370 0.380 0.521- 2 1.10
35 0.360 0.403 0.634- 2 1.10
36 0.409 0.432 0.578- 2 1.10
37 0.496 0.544 0.412- 3 1.10
38 0.462 0.487 0.352- 3 1.10
39 0.462 0.487 0.470- 3 1.09
40 0.443 0.646 0.524- 19 0.97
41 0.444 0.632 0.303- 20 0.97
42 0.230 0.527 0.635- 9 1.49
43 0.211 0.508 0.479- 9 1.49
44 0.168 0.326 0.688- 10 1.49
45 0.204 0.422 0.762- 10 1.49
46 0.278 0.311 0.549- 11 1.49
47 0.199 0.279 0.545- 11 1.49
48 0.260 0.369 0.383- 26 1.02
49 0.205 0.355 0.377- 26 1.02
50 0.133 0.494 0.697- 27 1.02
51 0.110 0.440 0.623- 27 1.02
52 0.562 0.384 0.263- 4 1.10
53 0.617 0.357 0.289- 4 1.10
54 0.604 0.289 0.476- 21 0.98
55 0.502 0.420 0.416- 5 1.09
56 0.517 0.415 0.530- 5 1.11
57 0.501 0.341 0.466- 5 1.10
58 0.495 0.199 0.262- 6 1.10
59 0.495 0.277 0.204- 6 1.10
60 0.484 0.275 0.320- 6 1.10
61 0.583 0.176 0.383- 23 0.97
62 0.582 0.222 0.152- 24 0.97
63 0.665 0.477 0.540- 14 1.49
64 0.675 0.505 0.383- 14 1.49
65 0.606 0.676 0.603- 15 1.49
66 0.618 0.561 0.658- 15 1.49
67 0.554 0.640 0.415- 16 1.50
68 0.621 0.709 0.425- 16 1.49
69 0.598 0.583 0.268- 29 1.01
70 0.646 0.625 0.273- 29 1.01
71 0.708 0.597 0.651- 30 1.02
72 0.704 0.673 0.606- 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)
0.360271240 0.530622400 0.423291790
0.373133800 0.421430920 0.569741850
0.463432310 0.519213250 0.411563810
0.581605060 0.352181640 0.308440380
0.519317450 0.389385620 0.464115130
0.504586390 0.252602530 0.267057930
0.341445650 0.497410930 0.534448640
0.414525640 0.575416910 0.418110650
0.236201710 0.480983600 0.556971660
0.180605100 0.397979560 0.680276210
0.232191420 0.332262490 0.524397750
0.578136630 0.384257300 0.426147320
0.565461490 0.263170530 0.290591530
0.642870650 0.505482930 0.459221320
0.633972230 0.614387700 0.596772360
0.603571590 0.640345930 0.407312070
0.344766920 0.557712400 0.609591880
0.288619920 0.475461300 0.526391400
0.416934840 0.617784310 0.515023840
0.415091400 0.625554610 0.329326270
0.607149300 0.335991370 0.494060600
0.599147290 0.460694100 0.430525480
0.580580280 0.224558330 0.384935190
0.595140660 0.226147470 0.210736960
0.216611060 0.402254760 0.588394800
0.233408570 0.344747880 0.410811670
0.133084110 0.446337040 0.673136730
0.627417040 0.586567540 0.486419580
0.614773710 0.620864180 0.297821860
0.686783470 0.634334380 0.633398340
0.360209400 0.490159490 0.373269460
0.335217820 0.567409630 0.401215670
0.368558580 0.589850000 0.596535510
0.369799670 0.380408310 0.521279740
0.360478330 0.403319750 0.634255930
0.408848850 0.432357550 0.578015500
0.496081850 0.544078020 0.412262800
0.461748550 0.487074710 0.352137510
0.462370850 0.486930320 0.470383850
0.442638330 0.646450410 0.524435040
0.444325850 0.632457090 0.302861840
0.230475510 0.526650950 0.634957610
0.210744900 0.507575550 0.479246020
0.167713620 0.326307410 0.688472730
0.203644980 0.422368340 0.762154650
0.278117540 0.310591930 0.549309230
0.199066140 0.278868240 0.544764740
0.259869790 0.368690910 0.382872440
0.204919490 0.355389340 0.376826820
0.132895680 0.493957710 0.696841420
0.110402550 0.440354430 0.623379800
0.562060450 0.384063420 0.262803230
0.616822230 0.357383010 0.288742880
0.603955330 0.289066280 0.476389860
0.501987560 0.420484230 0.415553250
0.516785920 0.414659230 0.529661830
0.501333240 0.341365870 0.466416750
0.495315630 0.199452080 0.262478830
0.495278930 0.276683880 0.203685490
0.484176390 0.275375490 0.319909160
0.583499620 0.176249810 0.382672490
0.581973200 0.222154740 0.151975390
0.665019360 0.476917500 0.539828610
0.674689310 0.505278060 0.382533070
0.606479290 0.676402780 0.603093270
0.617625730 0.561455930 0.658046720
0.553747090 0.639605130 0.414811180
0.620525890 0.709278070 0.425200120
0.598335790 0.582827510 0.267562650
0.646203420 0.624693310 0.273478600
0.708233540 0.596907720 0.650889520
0.703818860 0.673428240 0.605840090
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)
0.36027124 0.53062240 0.42329179
0.37313380 0.42143092 0.56974185
0.46343231 0.51921325 0.41156381
0.58160506 0.35218164 0.30844038
0.51931745 0.38938562 0.46411513
0.50458639 0.25260253 0.26705793
0.34144565 0.49741093 0.53444864
0.41452564 0.57541691 0.41811065
0.23620171 0.48098360 0.55697166
0.18060510 0.39797956 0.68027621
0.23219142 0.33226249 0.52439775
0.57813663 0.38425730 0.42614732
0.56546149 0.26317053 0.29059153
0.64287065 0.50548293 0.45922132
0.63397223 0.61438770 0.59677236
0.60357159 0.64034593 0.40731207
0.34476692 0.55771240 0.60959188
0.28861992 0.47546130 0.52639140
0.41693484 0.61778431 0.51502384
0.41509140 0.62555461 0.32932627
0.60714930 0.33599137 0.49406060
0.59914729 0.46069410 0.43052548
0.58058028 0.22455833 0.38493519
0.59514066 0.22614747 0.21073696
0.21661106 0.40225476 0.58839480
0.23340857 0.34474788 0.41081167
0.13308411 0.44633704 0.67313673
0.62741704 0.58656754 0.48641958
0.61477371 0.62086418 0.29782186
0.68678347 0.63433438 0.63339834
0.36020940 0.49015949 0.37326946
0.33521782 0.56740963 0.40121567
0.36855858 0.58985000 0.59653551
0.36979967 0.38040831 0.52127974
0.36047833 0.40331975 0.63425593
0.40884885 0.43235755 0.57801550
0.49608185 0.54407802 0.41226280
0.46174855 0.48707471 0.35213751
0.46237085 0.48693032 0.47038385
0.44263833 0.64645041 0.52443504
0.44432585 0.63245709 0.30286184
0.23047551 0.52665095 0.63495761
0.21074490 0.50757555 0.47924602
0.16771362 0.32630741 0.68847273
0.20364498 0.42236834 0.76215465
0.27811754 0.31059193 0.54930923
0.19906614 0.27886824 0.54476474
0.25986979 0.36869091 0.38287244
0.20491949 0.35538934 0.37682682
0.13289568 0.49395771 0.69684142
0.11040255 0.44035443 0.62337980
0.56206045 0.38406342 0.26280323
0.61682223 0.35738301 0.28874288
0.60395533 0.28906628 0.47638986
0.50198756 0.42048423 0.41555325
0.51678592 0.41465923 0.52966183
0.50133324 0.34136587 0.46641675
0.49531563 0.19945208 0.26247883
0.49527893 0.27668388 0.20368549
0.48417639 0.27537549 0.31990916
0.58349962 0.17624981 0.38267249
0.58197320 0.22215474 0.15197539
0.66501936 0.47691750 0.53982861
0.67468931 0.50527806 0.38253307
0.60647929 0.67640278 0.60309327
0.61762573 0.56145593 0.65804672
0.55374709 0.63960513 0.41481118
0.62052589 0.70927807 0.42520012
0.59833579 0.58282751 0.26756265
0.64620342 0.62469331 0.27347860
0.70823354 0.59690772 0.65088952
0.70381886 0.67342824 0.60584009
position of ions in cartesian coordinates (Angst):
10.80813720 10.61244800 6.34937685
11.19401400 8.42861840 8.54612775
13.90296930 10.38426500 6.17345715
17.44815180 7.04363280 4.62660570
15.57952350 7.78771240 6.96172695
15.13759170 5.05205060 4.00586895
10.24336950 9.94821860 8.01672960
12.43576920 11.50833820 6.27165975
7.08605130 9.61967200 8.35457490
5.41815300 7.95959120 10.20414315
6.96574260 6.64524980 7.86596625
17.34409890 7.68514600 6.39220980
16.96384470 5.26341060 4.35887295
19.28611950 10.10965860 6.88831980
19.01916690 12.28775400 8.95158540
18.10714770 12.80691860 6.10968105
10.34300760 11.15424800 9.14387820
8.65859760 9.50922600 7.89587100
12.50804520 12.35568620 7.72535760
12.45274200 12.51109220 4.93989405
18.21447900 6.71982740 7.41090900
17.97441870 9.21388200 6.45788220
17.41740840 4.49116660 5.77402785
17.85421980 4.52294940 3.16105440
6.49833180 8.04509520 8.82592200
7.00225710 6.89495760 6.16217505
3.99252330 8.92674080 10.09705095
18.82251120 11.73135080 7.29629370
18.44321130 12.41728360 4.46732790
20.60350410 12.68668760 9.50097510
10.80628200 9.80318980 5.59904190
10.05653460 11.34819260 6.01823505
11.05675740 11.79700000 8.94803265
11.09399010 7.60816620 7.81919610
10.81434990 8.06639500 9.51383895
12.26546550 8.64715100 8.67023250
14.88245550 10.88156040 6.18394200
13.85245650 9.74149420 5.28206265
13.87112550 9.73860640 7.05575775
13.27914990 12.92900820 7.86652560
13.32977550 12.64914180 4.54292760
6.91426530 10.53301900 9.52436415
6.32234700 10.15151100 7.18869030
5.03140860 6.52614820 10.32709095
6.10934940 8.44736680 11.43231975
8.34352620 6.21183860 8.23963845
5.97198420 5.57736480 8.17147110
7.79609370 7.37381820 5.74308660
6.14758470 7.10778680 5.65240230
3.98687040 9.87915420 10.45262130
3.31207650 8.80708860 9.35069700
16.86181350 7.68126840 3.94204845
18.50466690 7.14766020 4.33114320
18.11865990 5.78132560 7.14584790
15.05962680 8.40968460 6.23329875
15.50357760 8.29318460 7.94492745
15.03999720 6.82731740 6.99625125
14.85946890 3.98904160 3.93718245
14.85836790 5.53367760 3.05528235
14.52529170 5.50750980 4.79863740
17.50498860 3.52499620 5.74008735
17.45919600 4.44309480 2.27963085
19.95058080 9.53835000 8.09742915
20.24067930 10.10556120 5.73799605
18.19437870 13.52805560 9.04639905
18.52877190 11.22911860 9.87070080
16.61241270 12.79210260 6.22216770
18.61577670 14.18556140 6.37800180
17.95007370 11.65655020 4.01343975
19.38610260 12.49386620 4.10217900
21.24700620 11.93815440 9.76334280
21.11456580 13.46856480 9.08760135
--------------------------------------------------------------------------------------------------------
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 1508500. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 8022. kBytes
fftplans : 324100. kBytes
grid : 807441. kBytes
one-center: 221. kBytes
wavefun : 338716. 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 2417
Maximum index for augmentation-charges 4250 (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 : 322
total energy-change (2. order) : 0.1506897E+04 (-0.4356031E+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 = 15490.71319348
-Hartree energ DENC = -21006.97347125
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.08459282
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.00229526
eigenvalues EBANDS = -1046.77500111
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1506.89697087 eV
energy without entropy = 1506.89926613 energy(sigma->0) = 1506.89773596
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 428
total energy-change (2. order) :-0.1258373E+04 (-0.1184115E+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 = 15490.71319348
-Hartree energ DENC = -21006.97347125
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.08459282
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03926431
eigenvalues EBANDS = -2305.18938689
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 248.52414467 eV
energy without entropy = 248.48488036 energy(sigma->0) = 248.51105656
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 356
total energy-change (2. order) :-0.6078447E+03 (-0.6037884E+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 = 15490.71319348
-Hartree energ DENC = -21006.97347125
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.08459282
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03394939
eigenvalues EBANDS = -2913.02881629
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -359.32059966 eV
energy without entropy = -359.35454905 energy(sigma->0) = -359.33191612
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.7376839E+02 (-0.7345594E+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 = 15490.71319348
-Hartree energ DENC = -21006.97347125
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.08459282
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03019199
eigenvalues EBANDS = -2986.79344727
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.08898805 eV
energy without entropy = -433.11918003 energy(sigma->0) = -433.09905204
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) :-0.1695310E+01 (-0.1692441E+01)
number of electron 184.0000051 magnetization
augmentation part 8.2845763 magnetization
Broyden mixing:
rms(total) = 0.42663E+01 rms(broyden)= 0.42637E+01
rms(prec ) = 0.44261E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15490.71319348
-Hartree energ DENC = -21006.97347125
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.08459282
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03035306
eigenvalues EBANDS = -2988.48891845
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.78429815 eV
energy without entropy = -434.81465121 energy(sigma->0) = -434.79441583
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.4596914E+02 (-0.1499473E+02)
number of electron 184.0000034 magnetization
augmentation part 6.3916267 magnetization
Broyden mixing:
rms(total) = 0.20861E+01 rms(broyden)= 0.20853E+01
rms(prec ) = 0.21239E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1507
1.1507
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15490.71319348
-Hartree energ DENC = -21432.67735621
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.37863620
PAW double counting = 10136.29736334 -9990.80418098
entropy T*S EENTRO = 0.04223391
eigenvalues EBANDS = -2537.00675042
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.81515508 eV
energy without entropy = -388.85738899 energy(sigma->0) = -388.82923305
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.3510688E+01 (-0.1245037E+01)
number of electron 184.0000033 magnetization
augmentation part 6.1011608 magnetization
Broyden mixing:
rms(total) = 0.10410E+01 rms(broyden)= 0.10407E+01
rms(prec ) = 0.10660E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2895
1.2895 1.2895
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15490.71319348
-Hartree energ DENC = -21572.79161808
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.58078891
PAW double counting = 15059.28947593 -14914.51486837
entropy T*S EENTRO = 0.04388171
eigenvalues EBANDS = -2400.86702661
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.30446744 eV
energy without entropy = -385.34834914 energy(sigma->0) = -385.31909467
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1413342E+01 (-0.2668697E+00)
number of electron 184.0000033 magnetization
augmentation part 6.1937970 magnetization
Broyden mixing:
rms(total) = 0.43183E+00 rms(broyden)= 0.43176E+00
rms(prec ) = 0.45021E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4652
2.2506 1.0725 1.0725
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15490.71319348
-Hartree energ DENC = -21643.57414651
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.57246797
PAW double counting = 17298.80983665 -17154.25507897
entropy T*S EENTRO = 0.02445484
eigenvalues EBANDS = -2332.42355852
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.89112546 eV
energy without entropy = -383.91558030 energy(sigma->0) = -383.89927708
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.5528959E+00 (-0.7614048E-01)
number of electron 184.0000033 magnetization
augmentation part 6.1661721 magnetization
Broyden mixing:
rms(total) = 0.12171E+00 rms(broyden)= 0.12148E+00
rms(prec ) = 0.14246E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3310
2.3003 1.0986 0.9625 0.9625
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15490.71319348
-Hartree energ DENC = -21722.59791402
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.65980529
PAW double counting = 18950.85550597 -18806.59488922
entropy T*S EENTRO = 0.03186840
eigenvalues EBANDS = -2256.64750501
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.33822953 eV
energy without entropy = -383.37009792 energy(sigma->0) = -383.34885233
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.5144006E-01 (-0.5289291E-01)
number of electron 184.0000033 magnetization
augmentation part 6.1569815 magnetization
Broyden mixing:
rms(total) = 0.77637E-01 rms(broyden)= 0.77473E-01
rms(prec ) = 0.93604E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2574
2.2560 1.3520 1.0230 1.0230 0.6328
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15490.71319348
-Hartree energ DENC = -21740.47588430
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.20914129
PAW double counting = 19049.90454511 -18905.61789782
entropy T*S EENTRO = 0.02478268
eigenvalues EBANDS = -2239.28637551
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.28678946 eV
energy without entropy = -383.31157215 energy(sigma->0) = -383.29505036
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.2512137E-01 (-0.3241796E-02)
number of electron 184.0000033 magnetization
augmentation part 6.1528866 magnetization
Broyden mixing:
rms(total) = 0.61848E-01 rms(broyden)= 0.61811E-01
rms(prec ) = 0.76329E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3129
2.0103 2.0103 1.0890 1.0890 0.8394 0.8394
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15490.71319348
-Hartree energ DENC = -21753.60076790
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.47534341
PAW double counting = 19045.35727264 -18901.01934821
entropy T*S EENTRO = 0.03343109
eigenvalues EBANDS = -2226.46249820
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.26166809 eV
energy without entropy = -383.29509918 energy(sigma->0) = -383.27281179
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 364
total energy-change (2. order) : 0.2118900E-01 (-0.1220209E-01)
number of electron 184.0000033 magnetization
augmentation part 6.1514377 magnetization
Broyden mixing:
rms(total) = 0.81209E-01 rms(broyden)= 0.80955E-01
rms(prec ) = 0.92158E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2140
2.1880 1.7819 1.2285 1.2285 0.9753 0.7495 0.3463
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15490.71319348
-Hartree energ DENC = -21772.94380520
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.83518906
PAW double counting = 19031.39454396 -18886.99467657
entropy T*S EENTRO = 0.04142312
eigenvalues EBANDS = -2207.52805253
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.24047909 eV
energy without entropy = -383.28190220 energy(sigma->0) = -383.25428679
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.1024912E-01 (-0.7167265E-02)
number of electron 184.0000033 magnetization
augmentation part 6.1494685 magnetization
Broyden mixing:
rms(total) = 0.46624E-01 rms(broyden)= 0.46383E-01
rms(prec ) = 0.55687E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2315
2.5036 2.5036 1.1389 1.1389 0.9456 0.6311 0.6311 0.3592
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15490.71319348
-Hartree energ DENC = -21778.61771228
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.94601124
PAW double counting = 19037.85882752 -18893.44893522
entropy T*S EENTRO = 0.03822331
eigenvalues EBANDS = -2201.96154361
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.23022997 eV
energy without entropy = -383.26845327 energy(sigma->0) = -383.24297107
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) : 0.1570923E-02 (-0.2021256E-02)
number of electron 184.0000033 magnetization
augmentation part 6.1500172 magnetization
Broyden mixing:
rms(total) = 0.32426E-01 rms(broyden)= 0.32333E-01
rms(prec ) = 0.40421E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2368
2.6324 2.6324 1.0946 1.0946 0.9462 0.9462 0.7464 0.7464 0.2916
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15490.71319348
-Hartree energ DENC = -21790.58534396
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12732482
PAW double counting = 19012.80101975 -18868.35211207
entropy T*S EENTRO = 0.03988595
eigenvalues EBANDS = -2190.21433262
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.22865904 eV
energy without entropy = -383.26854500 energy(sigma->0) = -383.24195436
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.3731477E-02 (-0.6672225E-03)
number of electron 184.0000033 magnetization
augmentation part 6.1480656 magnetization
Broyden mixing:
rms(total) = 0.26919E-01 rms(broyden)= 0.26910E-01
rms(prec ) = 0.33091E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3073
3.2820 2.5436 1.2624 1.2624 1.0645 1.0645 0.9762 0.6587 0.6587 0.3006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15490.71319348
-Hartree energ DENC = -21797.89485259
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22909670
PAW double counting = 19003.92312672 -18859.46793070
entropy T*S EENTRO = 0.03886031
eigenvalues EBANDS = -2183.01559005
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.23239052 eV
energy without entropy = -383.27125083 energy(sigma->0) = -383.24534396
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.1092545E-01 (-0.1870338E-02)
number of electron 184.0000032 magnetization
augmentation part 6.1463891 magnetization
Broyden mixing:
rms(total) = 0.21700E-01 rms(broyden)= 0.21574E-01
rms(prec ) = 0.25865E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3155
3.5062 2.5434 1.5102 1.5102 1.0288 1.0288 0.8899 0.8899 0.6312 0.6312
0.3004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15490.71319348
-Hartree energ DENC = -21808.63739358
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.34620050
PAW double counting = 18984.93329775 -18840.46721607
entropy T*S EENTRO = 0.04061291
eigenvalues EBANDS = -2172.41371656
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.24331598 eV
energy without entropy = -383.28392889 energy(sigma->0) = -383.25685361
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.1065243E-01 (-0.4647587E-03)
number of electron 184.0000033 magnetization
augmentation part 6.1460280 magnetization
Broyden mixing:
rms(total) = 0.23379E-01 rms(broyden)= 0.23225E-01
rms(prec ) = 0.26992E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3123
3.6930 2.4909 1.5463 1.5463 1.1459 1.1459 1.0743 0.8127 0.7624 0.7624
0.4670 0.2999
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15490.71319348
-Hartree energ DENC = -21813.89870826
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.37597034
PAW double counting = 18977.67794391 -18833.21088773
entropy T*S EENTRO = 0.03838086
eigenvalues EBANDS = -2167.19156659
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.25396840 eV
energy without entropy = -383.29234926 energy(sigma->0) = -383.26676202
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.7069609E-02 (-0.1516559E-03)
number of electron 184.0000033 magnetization
augmentation part 6.1467327 magnetization
Broyden mixing:
rms(total) = 0.67353E-02 rms(broyden)= 0.66500E-02
rms(prec ) = 0.89703E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3876
4.5914 2.4201 2.1255 1.3111 1.3111 1.1253 1.1253 0.9952 0.7519 0.7519
0.7418 0.4881 0.3000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15490.71319348
-Hartree energ DENC = -21817.04650660
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.39000791
PAW double counting = 18977.30434059 -18832.83414446
entropy T*S EENTRO = 0.03935190
eigenvalues EBANDS = -2164.06898644
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.26103801 eV
energy without entropy = -383.30038991 energy(sigma->0) = -383.27415531
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.7440460E-02 (-0.1124087E-03)
number of electron 184.0000033 magnetization
augmentation part 6.1464025 magnetization
Broyden mixing:
rms(total) = 0.96038E-02 rms(broyden)= 0.95956E-02
rms(prec ) = 0.11281E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4277
5.2302 2.5130 2.1886 1.6452 1.2132 1.2132 1.0642 1.0642 0.9012 0.7331
0.7331 0.7165 0.3000 0.4726
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15490.71319348
-Hartree energ DENC = -21821.21623383
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.41647729
PAW double counting = 18974.09388572 -18829.62225283
entropy T*S EENTRO = 0.03883978
eigenvalues EBANDS = -2159.93409369
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.26847847 eV
energy without entropy = -383.30731825 energy(sigma->0) = -383.28142506
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.5442323E-02 (-0.4690854E-04)
number of electron 184.0000033 magnetization
augmentation part 6.1463371 magnetization
Broyden mixing:
rms(total) = 0.65478E-02 rms(broyden)= 0.64680E-02
rms(prec ) = 0.75041E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4830
5.9346 2.5595 2.5595 1.4430 1.4430 1.3461 1.1055 1.1055 0.7762 0.7762
0.8405 0.8405 0.7545 0.3000 0.4598
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15490.71319348
-Hartree energ DENC = -21822.83785028
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.41836128
PAW double counting = 18975.49640813 -18831.02445673
entropy T*S EENTRO = 0.03976278
eigenvalues EBANDS = -2158.32104506
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.27392079 eV
energy without entropy = -383.31368357 energy(sigma->0) = -383.28717505
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.4804119E-02 (-0.3086260E-04)
number of electron 184.0000033 magnetization
augmentation part 6.1461192 magnetization
Broyden mixing:
rms(total) = 0.20079E-02 rms(broyden)= 0.19867E-02
rms(prec ) = 0.26730E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5682
6.7014 3.2336 2.3963 1.7602 1.7602 1.1191 1.1191 1.1005 1.0871 1.0871
0.7741 0.7741 0.7095 0.7095 0.3000 0.4591
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15490.71319348
-Hartree energ DENC = -21823.86323673
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.41471963
PAW double counting = 18977.40838512 -18832.93670364
entropy T*S EENTRO = 0.03934276
eigenvalues EBANDS = -2157.29613114
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.27872491 eV
energy without entropy = -383.31806767 energy(sigma->0) = -383.29183916
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.4138767E-02 (-0.2731841E-04)
number of electron 184.0000033 magnetization
augmentation part 6.1459844 magnetization
Broyden mixing:
rms(total) = 0.34429E-02 rms(broyden)= 0.34356E-02
rms(prec ) = 0.39260E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5742
7.1369 3.4669 2.3949 1.8365 1.8365 1.1322 1.1322 1.1721 1.0126 1.0126
0.8413 0.8413 0.7511 0.7511 0.6828 0.3000 0.4604
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15490.71319348
-Hartree energ DENC = -21824.46673429
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.40881610
PAW double counting = 18979.85918466 -18835.38741561
entropy T*S EENTRO = 0.03919638
eigenvalues EBANDS = -2156.69080999
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.28286368 eV
energy without entropy = -383.32206006 energy(sigma->0) = -383.29592914
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.1401952E-02 (-0.5582726E-05)
number of electron 184.0000033 magnetization
augmentation part 6.1459668 magnetization
Broyden mixing:
rms(total) = 0.10705E-02 rms(broyden)= 0.10582E-02
rms(prec ) = 0.13164E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6335
7.6878 3.7832 2.2745 2.2745 1.5401 1.5401 1.2059 1.2059 1.1129 1.1129
1.0100 0.7759 0.7759 0.8418 0.7503 0.7503 0.3000 0.4602
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15490.71319348
-Hartree energ DENC = -21824.62237203
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.40678256
PAW double counting = 18980.85233268 -18836.38055292
entropy T*S EENTRO = 0.03935609
eigenvalues EBANDS = -2156.53471109
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.28426563 eV
energy without entropy = -383.32362173 energy(sigma->0) = -383.29738433
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1468063E-02 (-0.8427809E-05)
number of electron 184.0000033 magnetization
augmentation part 6.1461172 magnetization
Broyden mixing:
rms(total) = 0.93986E-03 rms(broyden)= 0.93374E-03
rms(prec ) = 0.10845E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6571
7.9418 4.1283 2.3553 2.3553 1.5813 1.5813 1.2314 1.2314 1.3746 1.0631
1.0631 0.7740 0.7740 0.9147 0.8314 0.7617 0.7617 0.3000 0.4602
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15490.71319348
-Hartree energ DENC = -21824.67554971
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.40258622
PAW double counting = 18980.91318721 -18836.44078312
entropy T*S EENTRO = 0.03941768
eigenvalues EBANDS = -2156.47949105
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.28573369 eV
energy without entropy = -383.32515137 energy(sigma->0) = -383.29887292
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.4707179E-03 (-0.1419235E-05)
number of electron 184.0000033 magnetization
augmentation part 6.1460385 magnetization
Broyden mixing:
rms(total) = 0.54104E-03 rms(broyden)= 0.54097E-03
rms(prec ) = 0.65452E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7012
8.3058 4.4427 2.6088 2.6088 1.8273 1.8273 1.2588 1.2588 1.0647 1.0647
1.1317 1.1317 0.9532 0.7737 0.7737 0.7454 0.7454 0.7417 0.3000 0.4602
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15490.71319348
-Hartree energ DENC = -21824.70987387
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.40279053
PAW double counting = 18981.22748435 -18836.75521076
entropy T*S EENTRO = 0.03940446
eigenvalues EBANDS = -2156.44569818
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.28620441 eV
energy without entropy = -383.32560887 energy(sigma->0) = -383.29933923
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.3474934E-03 (-0.2337689E-05)
number of electron 184.0000033 magnetization
augmentation part 6.1459800 magnetization
Broyden mixing:
rms(total) = 0.50962E-03 rms(broyden)= 0.50935E-03
rms(prec ) = 0.57720E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6887
8.3999 4.8867 2.6216 2.6216 1.7770 1.7770 1.1734 1.1734 1.1577 1.1577
1.0656 1.0656 1.0781 0.7775 0.7775 0.8276 0.8276 0.7681 0.7681 0.3000
0.4602
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15490.71319348
-Hartree energ DENC = -21824.70896038
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.40196607
PAW double counting = 18980.56325291 -18836.09084000
entropy T*S EENTRO = 0.03940209
eigenvalues EBANDS = -2156.44627167
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.28655191 eV
energy without entropy = -383.32595400 energy(sigma->0) = -383.29968594
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.8577181E-04 (-0.3712040E-06)
number of electron 184.0000033 magnetization
augmentation part 6.1459969 magnetization
Broyden mixing:
rms(total) = 0.37102E-03 rms(broyden)= 0.37089E-03
rms(prec ) = 0.43845E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7112
8.5711 5.1096 2.7397 2.7397 1.8190 1.8190 1.2917 1.2917 1.2225 1.2225
1.0619 1.0619 1.1309 1.0043 1.0043 0.7736 0.7736 0.7492 0.7492 0.7507
0.3000 0.4602
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15490.71319348
-Hartree energ DENC = -21824.70427689
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.40162236
PAW double counting = 18980.69881727 -18836.22648757
entropy T*S EENTRO = 0.03940207
eigenvalues EBANDS = -2156.45061399
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.28663768 eV
energy without entropy = -383.32603974 energy(sigma->0) = -383.29977170
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.1044582E-03 (-0.5739000E-06)
number of electron 184.0000033 magnetization
augmentation part 6.1460185 magnetization
Broyden mixing:
rms(total) = 0.37983E-03 rms(broyden)= 0.37928E-03
rms(prec ) = 0.40959E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7155
8.6479 5.5201 3.0223 2.5550 1.9422 1.9422 1.1032 1.1032 1.1896 1.1896
1.2822 1.2822 1.0880 1.0880 1.0126 0.7770 0.7770 0.8206 0.8206 0.7667
0.7667 0.3000 0.4602
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15490.71319348
-Hartree energ DENC = -21824.70133716
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.40135218
PAW double counting = 18980.32921408 -18835.85689995
entropy T*S EENTRO = 0.03938719
eigenvalues EBANDS = -2156.45335756
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.28674214 eV
energy without entropy = -383.32612933 energy(sigma->0) = -383.29987120
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.4893108E-04 (-0.1746881E-06)
number of electron 184.0000033 magnetization
augmentation part 6.1460156 magnetization
Broyden mixing:
rms(total) = 0.17538E-03 rms(broyden)= 0.17490E-03
rms(prec ) = 0.19524E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7359
8.7015 5.7255 3.2231 2.3331 2.3331 1.7911 1.7911 1.1812 1.1812 1.2705
1.2705 1.0870 1.0870 1.1622 1.1622 0.3000 0.7752 0.7752 0.8885 0.8885
0.7535 0.7535 0.7674 0.4602
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15490.71319348
-Hartree energ DENC = -21824.70132058
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.40148646
PAW double counting = 18980.27949462 -18835.80720231
entropy T*S EENTRO = 0.03937818
eigenvalues EBANDS = -2156.45352650
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.28679107 eV
energy without entropy = -383.32616924 energy(sigma->0) = -383.29991713
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.3331857E-04 (-0.3607360E-06)
number of electron 184.0000033 magnetization
augmentation part 6.1459754 magnetization
Broyden mixing:
rms(total) = 0.28344E-03 rms(broyden)= 0.28299E-03
rms(prec ) = 0.30224E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7255
8.7823 5.8535 3.4519 2.5048 2.2373 1.8748 1.8748 1.1377 1.1377 1.2278
1.2278 1.2178 1.2178 0.3000 1.0944 1.0944 0.4602 0.7747 0.7747 0.9444
0.9444 0.7555 0.7555 0.7771 0.7156
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15490.71319348
-Hartree energ DENC = -21824.70398553
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.40172111
PAW double counting = 18980.29183197 -18835.81956708
entropy T*S EENTRO = 0.03936730
eigenvalues EBANDS = -2156.45109122
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.28682438 eV
energy without entropy = -383.32619168 energy(sigma->0) = -383.29994682
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1375693E-04 (-0.7963796E-07)
number of electron 184.0000033 magnetization
augmentation part 6.1459799 magnetization
Broyden mixing:
rms(total) = 0.23041E-03 rms(broyden)= 0.23038E-03
rms(prec ) = 0.24316E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7377
8.8751 6.1007 3.8927 2.5674 2.5674 1.8050 1.8050 1.0329 1.0329 1.2313
1.2313 1.2472 1.2472 0.3000 1.0406 1.0406 1.0823 1.0823 0.7751 0.7751
0.7579 0.7579 0.8312 0.8211 0.8211 0.4602
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15490.71319348
-Hartree energ DENC = -21824.70270777
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.40161022
PAW double counting = 18980.26970424 -18835.79741852
entropy T*S EENTRO = 0.03936888
eigenvalues EBANDS = -2156.45229425
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.28683814 eV
energy without entropy = -383.32620702 energy(sigma->0) = -383.29996110
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.7212833E-05 (-0.3885842E-07)
number of electron 184.0000033 magnetization
augmentation part 6.1459799 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15490.71319348
-Hartree energ DENC = -21824.70157116
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.40159147
PAW double counting = 18980.25479747 -18835.78250968
entropy T*S EENTRO = 0.03936739
eigenvalues EBANDS = -2156.45341993
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.28684535 eV
energy without entropy = -383.32621274 energy(sigma->0) = -383.29996782
--------------------------------------------------------------------------------------------------------
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 -57.6268 2 -57.5434 3 -57.8316 4 -57.7263 5 -57.5021
6 -58.0501 7 -93.1843 8 -93.4290 9 -93.3038 10 -93.0158
11 -92.9700 12 -93.2248 13 -93.6167 14 -93.3150 15 -93.0393
16 -93.2092 17 -79.4783 18 -79.9257 19 -80.4146 20 -80.1381
21 -79.5627 22 -79.9825 23 -80.5321 24 -80.3051 25 -72.1830
26 -72.3627 27 -72.5056 28 -72.1733 29 -72.6766 30 -72.3978
31 -41.7353 32 -41.6785 33 -43.5278 34 -41.3543 35 -41.2991
36 -41.3810 37 -41.7394 38 -41.8021 39 -41.7308 40 -44.7411
41 -44.5317 42 -40.0602 43 -39.9637 44 -40.0224 45 -40.0126
46 -39.9253 47 -40.0052 48 -43.0745 49 -43.0877 50 -43.1981
51 -43.2130 52 -41.8668 53 -41.7799 54 -43.6535 55 -41.5023
56 -41.3402 57 -41.4284 58 -41.8303 59 -41.8887 60 -41.8214
61 -44.8416 62 -44.7388 63 -40.0777 64 -40.0224 65 -40.1176
66 -40.1018 67 -40.1728 68 -40.1784 69 -43.4190 70 -43.3930
71 -43.0796 72 -43.0941
E-fermi : -5.3545 XC(G=0): -1.0326 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0923 2.00000
2 -24.9066 2.00000
3 -24.5271 2.00000
4 -24.4132 2.00000
5 -24.3006 2.00000
6 -24.2165 2.00000
7 -23.7857 2.00000
8 -23.6887 2.00000
9 -20.8793 2.00000
10 -20.6890 2.00000
11 -20.5380 2.00000
12 -20.5033 2.00000
13 -19.8152 2.00000
14 -19.7422 2.00000
15 -17.4011 2.00000
16 -17.2959 2.00000
17 -16.9061 2.00000
18 -16.7393 2.00000
19 -16.4398 2.00000
20 -16.3110 2.00000
21 -13.7498 2.00000
22 -13.7276 2.00000
23 -13.4787 2.00000
24 -13.2761 2.00000
25 -13.0449 2.00000
26 -12.9819 2.00000
27 -12.5609 2.00000
28 -12.4133 2.00000
29 -12.3662 2.00000
30 -12.3223 2.00000
31 -11.8227 2.00000
32 -11.7909 2.00000
33 -11.7662 2.00000
34 -11.6145 2.00000
35 -11.5006 2.00000
36 -11.4861 2.00000
37 -10.7516 2.00000
38 -10.6558 2.00000
39 -10.3661 2.00000
40 -10.3082 2.00000
41 -10.1022 2.00000
42 -10.0317 2.00000
43 -9.9099 2.00000
44 -9.8615 2.00000
45 -9.8279 2.00000
46 -9.8161 2.00000
47 -9.7418 2.00000
48 -9.6626 2.00000
49 -9.5442 2.00000
50 -9.5273 2.00000
51 -9.4321 2.00000
52 -9.3715 2.00000
53 -9.2480 2.00000
54 -9.2002 2.00000
55 -9.1357 2.00000
56 -9.1248 2.00000
57 -8.8644 2.00000
58 -8.8223 2.00000
59 -8.7750 2.00000
60 -8.6757 2.00000
61 -8.6500 2.00000
62 -8.4748 2.00000
63 -8.3537 2.00000
64 -8.2657 2.00000
65 -8.2375 2.00000
66 -8.1641 2.00000
67 -8.0702 2.00000
68 -8.0120 2.00000
69 -7.8734 2.00000
70 -7.7815 2.00000
71 -7.7395 2.00000
72 -7.5751 2.00000
73 -7.5102 2.00000
74 -7.4332 2.00000
75 -7.3691 2.00000
76 -7.2656 2.00000
77 -7.2176 2.00000
78 -7.1983 2.00000
79 -7.0834 2.00000
80 -7.0312 2.00000
81 -6.8800 2.00000
82 -6.8305 2.00000
83 -6.7369 2.00000
84 -6.5706 2.00000
85 -6.2879 2.00000
86 -6.2691 2.00000
87 -6.0523 2.00001
88 -5.9824 2.00008
89 -5.8485 2.00265
90 -5.5793 2.06731
91 -5.5399 2.03153
92 -5.4887 1.89841
93 -0.9637 -0.00000
94 -0.7090 -0.00000
95 -0.5847 -0.00000
96 -0.4763 -0.00000
97 -0.3045 -0.00000
98 -0.2802 -0.00000
99 -0.1194 -0.00000
100 -0.0242 0.00000
101 0.0410 0.00000
102 0.1735 0.00000
103 0.2065 0.00000
104 0.2381 0.00000
105 0.2883 0.00000
106 0.3412 0.00000
107 0.4050 0.00000
108 0.4220 0.00000
109 0.4829 0.00000
110 0.5132 0.00000
111 0.5311 0.00000
112 0.5672 0.00000
113 0.6201 0.00000
114 0.6681 0.00000
115 0.7051 0.00000
116 0.7216 0.00000
117 0.7450 0.00000
118 0.7755 0.00000
119 0.8160 0.00000
120 0.8485 0.00000
121 0.8609 0.00000
122 0.8829 0.00000
123 0.9080 0.00000
124 0.9324 0.00000
125 0.9832 0.00000
126 1.0223 0.00000
127 1.0529 0.00000
128 1.0696 0.00000
129 1.0874 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
10.183 13.540 0.000 -0.003 -0.001 -0.001 0.011 0.004
13.540 18.004 0.000 -0.004 -0.002 -0.001 0.014 0.006
0.000 0.000 -4.318 -0.002 0.003 8.450 0.004 -0.005
-0.003 -0.004 -0.002 -4.314 -0.001 0.004 8.442 0.002
-0.001 -0.002 0.003 -0.001 -4.314 -0.005 0.002 8.442
-0.001 -0.001 8.450 0.004 -0.005 -18.670 -0.008 0.009
0.011 0.014 0.004 8.442 0.002 -0.008 -18.655 -0.003
0.004 0.006 -0.005 0.002 8.442 0.009 -0.003 -18.656
total augmentation occupancy for first ion, spin component: 1
7.278 -3.087 0.026 -0.197 -0.117 0.004 -0.031 -0.018
-3.087 1.335 -0.020 0.159 0.085 -0.002 0.017 0.010
0.026 -0.020 1.592 -0.005 0.001 0.137 0.004 -0.006
-0.197 0.159 -0.005 1.601 -0.006 0.004 0.129 0.002
-0.117 0.085 0.001 -0.006 1.595 -0.006 0.001 0.128
0.004 -0.002 0.137 0.004 -0.006 0.012 0.001 -0.001
-0.031 0.017 0.004 0.129 0.001 0.001 0.011 0.000
-0.018 0.010 -0.006 0.002 0.128 -0.001 0.000 0.011
------------------------ 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 3058.99666 5746.26196 6685.44227 1190.79796 1088.14159 -980.75180
Hartree 5118.56460 7780.10352 8926.01791 963.99344 924.52992 -937.05472
E(xc) -724.26186 -723.79291 -724.35480 0.65143 0.41224 0.02377
Local -10156.63465-15490.75211-17616.27789 -2111.84905 -1998.76540 1930.56637
n-local -63.41616 -63.65448 -65.77450 0.83882 0.35184 0.98877
augment 9.93905 9.36140 11.78922 -2.19977 -0.58382 -0.53095
Kinetic 2734.68092 2720.56492 2758.61449 -44.47427 -14.32874 -12.74601
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -9.3687012 -9.1449594 -11.7805548 -2.2414480 -0.2423646 0.4954233
in kB -1.6678134 -1.6279830 -2.0971709 -0.3990219 -0.0431457 0.0881951
external PRESSURE = -1.7976557 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 9000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.642E+02 0.625E+02 -.770E+02 -.612E+02 -.629E+02 0.766E+02 -.307E+01 0.455E+00 0.475E+00 0.255E-03 0.266E-03 0.736E-04
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0.328E+02 -.110E+02 0.336E+02 -.356E+02 0.142E+02 -.373E+02 0.267E+01 -.319E+01 0.367E+01 0.787E-04 0.603E-04 0.110E-04
0.976E+01 -.937E+01 -.749E+02 -.101E+02 0.116E+02 0.794E+02 0.351E+00 -.240E+01 -.468E+01 0.699E-04 0.628E-04 0.375E-04
0.428E+02 0.643E+02 -.208E+02 -.452E+02 -.690E+02 0.211E+02 0.267E+01 0.461E+01 -.195E+00 0.478E-04 0.243E-04 0.322E-04
0.366E+02 0.773E+02 0.166E+02 -.380E+02 -.825E+02 -.169E+02 0.141E+01 0.518E+01 0.333E+00 0.399E-04 -.179E-05 0.176E-04
0.355E+02 -.643E+01 0.690E+02 -.369E+02 0.876E+01 -.736E+02 0.143E+01 -.233E+01 0.460E+01 0.327E-04 0.599E-04 -.235E-04
0.569E+02 0.536E+01 -.224E+02 -.600E+02 -.315E+01 0.263E+02 0.304E+01 -.221E+01 -.387E+01 0.294E-04 0.480E-04 0.427E-04
-.231E+02 0.128E+03 -.134E+02 0.239E+02 -.136E+03 0.133E+02 -.837E+00 0.825E+01 0.927E-01 0.109E-04 -.702E-04 0.374E-04
0.153E+02 0.307E+02 0.111E+03 -.185E+02 -.315E+02 -.119E+03 0.317E+01 0.806E+00 0.764E+01 -.903E-04 0.184E-04 -.166E-03
-.582E+02 0.208E+02 -.400E+02 0.595E+02 -.221E+02 0.425E+02 -.137E+01 0.124E+01 -.249E+01 -.588E-04 0.215E-03 0.120E-04
-.706E+02 0.144E+01 0.335E+02 0.725E+02 -.146E+01 -.358E+02 -.197E+01 0.939E-02 0.235E+01 -.100E-03 0.130E-03 0.108E-03
0.111E+02 -.524E+02 -.264E+02 -.128E+02 0.550E+02 0.267E+02 0.169E+01 -.255E+01 -.261E+00 0.210E-03 -.166E-03 -.662E-04
0.549E+00 0.133E+02 -.524E+02 -.162E+01 -.156E+02 0.544E+02 0.104E+01 0.221E+01 -.195E+01 0.163E-03 0.145E-03 -.153E-03
0.251E+02 -.370E+02 0.161E+01 -.281E+02 0.370E+02 -.138E+01 0.297E+01 0.232E-02 -.233E+00 0.152E-03 -.533E-04 0.745E-04
-.230E+02 -.652E+02 0.775E+00 0.240E+02 0.680E+02 -.246E+00 -.102E+01 -.286E+01 -.536E+00 0.365E-04 -.169E-03 0.105E-03
0.186E+02 0.316E+02 0.669E+02 -.223E+02 -.371E+02 -.703E+02 0.359E+01 0.539E+01 0.331E+01 -.179E-04 -.506E-04 0.602E-04
-.900E+02 -.259E+02 0.538E+02 0.969E+02 0.265E+02 -.565E+02 -.674E+01 -.634E+00 0.268E+01 0.426E-04 -.135E-04 0.832E-04
-.789E+02 0.413E+02 -.375E+02 0.832E+02 -.463E+02 0.394E+02 -.445E+01 0.518E+01 -.194E+01 -.470E-03 0.445E-03 -.203E-03
-.676E+02 -.727E+02 0.138E+02 0.711E+02 0.781E+02 -.165E+02 -.353E+01 -.548E+01 0.277E+01 -.397E-03 -.514E-03 0.212E-03
-----------------------------------------------------------------------------------------------
-.424E+02 0.202E+02 0.927E+02 0.327E-12 0.995E-13 0.107E-12 0.424E+02 -.202E+02 -.927E+02 0.939E-02 0.639E-02 0.313E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.80814 10.61245 6.34938 0.046773 0.087244 -0.016209
11.19401 8.42862 8.54613 -0.004013 -0.002760 0.000982
13.90297 10.38426 6.17346 -0.083199 0.029255 0.007032
17.44815 7.04363 4.62661 0.046103 -0.041673 0.028032
15.57952 7.78771 6.96173 -0.012247 0.030849 0.085742
15.13759 5.05205 4.00587 -0.009355 -0.009573 0.000924
10.24337 9.94822 8.01673 0.033176 0.035017 0.003271
12.43577 11.50834 6.27166 0.034905 0.080556 -0.036373
7.08605 9.61967 8.35457 0.055150 -0.013728 -0.012701
5.41815 7.95959 10.20414 0.005776 0.021224 0.000722
6.96574 6.64525 7.86597 -0.003067 0.014120 -0.008764
17.34410 7.68515 6.39221 -0.164342 -0.012639 0.140601
16.96384 5.26341 4.35887 0.013029 -0.006075 -0.021303
19.28612 10.10966 6.88832 0.099644 0.052849 0.002314
19.01917 12.28775 8.95159 0.105327 0.058087 -0.002152
18.10715 12.80692 6.10968 -0.016080 0.008780 0.095476
10.34301 11.15425 9.14388 -0.001593 0.000378 0.011202
8.65860 9.50923 7.89587 -0.092737 -0.012700 0.013579
12.50805 12.35569 7.72536 -0.055885 0.098470 -0.151637
12.45274 12.51109 4.93989 -0.031298 0.072905 0.091808
18.21448 6.71983 7.41091 0.228450 -0.067619 -0.091606
17.97442 9.21388 6.45788 -0.056439 -0.158627 0.007940
17.41741 4.49117 5.77403 -0.001791 0.003040 0.011359
17.85422 4.52295 3.16105 -0.000564 -0.011203 -0.007920
6.49833 8.04510 8.82592 -0.000030 0.007814 -0.001091
7.00226 6.89496 6.16218 -0.002366 0.005664 0.002470
3.99252 8.92674 10.09705 0.004379 0.004583 0.000565
18.82251 11.73135 7.29629 -0.043728 0.025154 -0.084325
18.44321 12.41728 4.46733 -0.059831 0.062281 0.069585
20.60350 12.68669 9.50098 0.119648 -0.006180 -0.025134
10.80628 9.80319 5.59904 0.016027 0.032948 -0.004829
10.05653 11.34819 6.01824 -0.139482 -0.005310 -0.019371
11.05676 11.79700 8.94803 0.001767 0.004709 0.006526
11.09399 7.60817 7.81920 -0.001680 0.000795 -0.001107
10.81435 8.06640 9.51384 -0.000059 0.007026 -0.006053
12.26547 8.64715 8.67023 0.006461 -0.000909 -0.000405
14.88246 10.88156 6.18394 0.010756 0.129334 -0.027173
13.85246 9.74149 5.28206 -0.032175 0.030586 -0.020479
13.87113 9.73861 7.05576 0.004665 -0.087285 0.069294
13.27915 12.92901 7.86653 -0.034250 0.009781 0.026834
13.32978 12.64914 4.54293 -0.117329 0.036854 0.007498
6.91427 10.53302 9.52436 -0.002108 0.000962 0.000756
6.32235 10.15151 7.18869 -0.001892 0.001104 -0.007024
5.03141 6.52615 10.32709 -0.000675 -0.009285 0.004241
6.10935 8.44737 11.43232 0.003737 0.001606 -0.000717
8.34353 6.21184 8.23964 0.001209 -0.003249 -0.003645
5.97198 5.57736 8.17147 -0.002176 -0.003446 -0.001817
7.79609 7.37382 5.74309 -0.009895 -0.002994 0.000994
6.14758 7.10779 5.65240 0.007546 0.002790 0.000551
3.98687 9.87915 10.45262 0.004197 -0.006916 -0.003706
3.31208 8.80709 9.35070 0.004415 0.000153 0.006135
16.86181 7.68127 3.94205 0.011615 0.015444 0.062400
18.50467 7.14766 4.33114 0.079529 -0.019263 -0.086472
18.11866 5.78133 7.14585 0.087428 -0.080211 0.059672
15.05963 8.40968 6.23330 -0.128153 0.011753 -0.052425
15.50358 8.29318 7.94493 0.016280 -0.217988 -0.199904
15.04000 6.82732 6.99625 0.230889 -0.024120 0.116905
14.85947 3.98904 3.93718 0.009651 0.004245 0.000625
14.85837 5.53368 3.05528 -0.007859 0.002380 -0.000488
14.52529 5.50751 4.79864 0.000615 0.002237 0.001021
17.50499 3.52500 5.74009 0.004488 -0.002321 0.001230
17.45920 4.44309 2.27963 0.000656 -0.002752 -0.000331
19.95058 9.53835 8.09743 -0.008059 -0.013669 -0.002468
20.24068 10.10556 5.73800 -0.033169 -0.007422 0.020110
18.19438 13.52806 9.04640 -0.015882 0.019894 -0.003250
18.52877 11.22912 9.87070 -0.026376 -0.059261 0.050687
16.61241 12.79210 6.22217 0.023528 -0.002317 -0.003866
18.61578 14.18556 6.37800 -0.006601 -0.027078 -0.006559
17.95007 11.65655 4.01344 -0.083498 -0.103087 -0.070548
19.38610 12.49387 4.10218 0.147682 0.014300 -0.052325
21.24701 11.93815 9.76334 -0.096329 0.118854 -0.044837
21.11457 13.46856 9.08760 -0.079289 -0.124366 0.069933
-----------------------------------------------------------------------------------
total drift: -0.006983 0.043974 -0.008817
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.2868453545 eV
energy without entropy= -383.3262127400 energy(sigma->0) = -383.29996782
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.671 1.495 0.013 2.179
2 0.672 1.504 0.017 2.193
3 0.675 1.518 0.018 2.210
4 0.672 1.493 0.013 2.179
5 0.674 1.513 0.017 2.204
6 0.672 1.504 0.017 2.193
7 0.666 0.960 0.335 1.961
8 0.674 0.965 0.319 1.958
9 0.674 0.964 0.271 1.910
10 0.678 0.982 0.237 1.897
11 0.679 0.981 0.235 1.895
12 0.669 0.964 0.337 1.970
13 0.672 0.959 0.318 1.950
14 0.674 0.967 0.273 1.914
15 0.678 0.983 0.238 1.899
16 0.679 0.978 0.238 1.895
17 1.244 2.948 0.010 4.203
18 1.233 2.980 0.004 4.217
19 1.243 2.946 0.010 4.200
20 1.247 2.938 0.011 4.196
21 1.246 2.946 0.011 4.203
22 1.236 2.971 0.005 4.212
23 1.242 2.951 0.010 4.204
24 1.245 2.945 0.010 4.200
25 0.976 2.190 0.006 3.171
26 0.963 2.237 0.014 3.213
27 0.962 2.237 0.014 3.213
28 0.974 2.198 0.006 3.177
29 0.963 2.241 0.014 3.218
30 0.963 2.231 0.014 3.208
31 0.159 0.002 0.000 0.162
32 0.159 0.002 0.000 0.161
33 0.149 0.006 0.000 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.163
38 0.162 0.002 0.000 0.164
39 0.163 0.002 0.000 0.166
40 0.154 0.006 0.000 0.160
41 0.154 0.006 0.000 0.160
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.152 0.001 0.000 0.152
45 0.151 0.001 0.000 0.152
46 0.152 0.001 0.000 0.152
47 0.152 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.161 0.004 0.000 0.165
51 0.161 0.004 0.000 0.165
52 0.159 0.002 0.000 0.162
53 0.159 0.002 0.000 0.161
54 0.149 0.006 0.000 0.155
55 0.165 0.002 0.000 0.167
56 0.160 0.002 0.000 0.162
57 0.161 0.002 0.000 0.163
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.152
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.152 0.001 0.000 0.153
67 0.152 0.001 0.000 0.153
68 0.152 0.001 0.000 0.152
69 0.162 0.004 0.000 0.166
70 0.162 0.004 0.000 0.166
71 0.160 0.004 0.000 0.164
72 0.160 0.004 0.000 0.164
--------------------------------------------------
tot 33.11 55.80 3.04 91.96
total amount of memory used by VASP MPI-rank0 1508500. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 8022. kBytes
fftplans : 324100. kBytes
grid : 807441. kBytes
one-center: 221. kBytes
wavefun : 338716. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 310.892
User time (sec): 306.406
System time (sec): 4.487
Elapsed time (sec): 310.986
Maximum memory used (kb): 2800796.
Average memory used (kb): N/A
Minor page faults: 278953
Major page faults: 0
Voluntary context switches: 3360