iterations/neb0_image08_iter57_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 09:59:04
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 0.225 0.525 0.344- 31 1.10 32 1.10 8 1.83 7 1.87
2 0.279 0.394 0.297- 34 1.10 35 1.10 36 1.10 7 1.87
3 0.149 0.454 0.246- 37 1.10 39 1.10 38 1.10 8 1.87
4 0.654 0.644 0.469- 52 1.10 53 1.11 12 1.87 13 1.90
5 0.569 0.579 0.529- 56 1.06 55 1.12 57 1.18 12 1.89
6 0.586 0.776 0.466- 59 1.11 60 1.11 58 1.11 13 1.94
7 0.279 0.488 0.303- 18 1.64 17 1.66 1 1.87 2 1.87
8 0.180 0.534 0.264- 20 1.67 19 1.68 1 1.83 3 1.87
9 0.365 0.533 0.376- 42 1.49 43 1.53 18 1.60 25 1.74
10 0.444 0.467 0.341- 44 1.50 45 1.64 25 1.75 27 1.84
11 0.384 0.416 0.501- 46 1.45 47 1.48 25 1.73 26 1.75
12 0.612 0.580 0.438- 22 1.62 21 1.68 4 1.87 5 1.89
13 0.638 0.730 0.422- 23 1.68 24 1.69 4 1.90 6 1.94
14 0.628 0.423 0.416- 63 1.47 64 1.49 22 1.66 28 1.75
15 0.559 0.324 0.346- 66 1.45 65 1.49 30 1.75 28 1.82
16 0.556 0.367 0.543- 68 1.49 67 1.52 29 1.69 28 1.76
17 0.292 0.518 0.203- 33 0.98 7 1.66
18 0.313 0.514 0.380- 9 1.60 7 1.64
19 0.204 0.561 0.170- 40 0.96 8 1.68
20 0.144 0.594 0.293- 41 0.97 8 1.67
21 0.584 0.592 0.342- 54 0.95 12 1.68
22 0.629 0.503 0.446- 12 1.62 14 1.66
23 0.630 0.719 0.312- 61 0.98 13 1.68
24 0.681 0.784 0.431- 62 0.99 13 1.69
25 0.396 0.464 0.407- 11 1.73 9 1.74 10 1.75
26 0.357 0.457 0.589- 49 1.01 48 1.01 11 1.75
27 0.439 0.553 0.300- 50 1.00 51 1.23 10 1.84
28 0.580 0.375 0.437- 14 1.75 16 1.76 15 1.82
29 0.591 0.386 0.627- 69 1.04 70 1.04 16 1.69
30 0.594 0.260 0.307- 71 1.01 72 1.01 15 1.75
31 0.215 0.496 0.403- 1 1.10
32 0.235 0.575 0.368- 1 1.10
33 0.268 0.541 0.173- 17 0.98
34 0.273 0.371 0.363- 2 1.10
35 0.310 0.375 0.270- 2 1.10
36 0.252 0.377 0.252- 2 1.10
37 0.122 0.460 0.196- 3 1.10
38 0.133 0.437 0.308- 3 1.10
39 0.171 0.413 0.223- 3 1.10
40 0.186 0.583 0.127- 19 0.96
41 0.116 0.580 0.318- 20 0.97
42 0.378 0.555 0.284- 9 1.49
43 0.372 0.592 0.439- 9 1.53
44 0.483 0.452 0.400- 10 1.50
45 0.450 0.414 0.258- 10 1.64
46 0.353 0.364 0.474- 11 1.45
47 0.424 0.387 0.541- 11 1.48
48 0.326 0.475 0.580- 26 1.01
49 0.372 0.487 0.633- 26 1.01
50 0.469 0.572 0.317- 27 1.00
51 0.411 0.593 0.330- 27 1.23
52 0.646 0.649 0.540- 4 1.10
53 0.691 0.644 0.469- 4 1.11
54 0.596 0.623 0.300- 21 0.95
55 0.576 0.604 0.594- 5 1.12
56 0.563 0.528 0.539- 5 1.06
57 0.537 0.604 0.496- 5 1.18
58 0.584 0.827 0.437- 6 1.11
59 0.586 0.783 0.540- 6 1.11
60 0.553 0.753 0.451- 6 1.11
61 0.634 0.755 0.270- 23 0.98
62 0.681 0.812 0.486- 24 0.99
63 0.636 0.417 0.320- 14 1.47
64 0.666 0.398 0.471- 14 1.49
65 0.518 0.291 0.379- 15 1.49
66 0.551 0.366 0.268- 15 1.45
67 0.519 0.418 0.558- 16 1.52
68 0.537 0.299 0.553- 16 1.49
69 0.596 0.435 0.645- 29 1.04
70 0.620 0.359 0.644- 29 1.04
71 0.618 0.272 0.263- 30 1.01
72 0.603 0.221 0.347- 30 1.01
LATTYP: Found a simple orthorhombic cell.
ALAT = 15.0000000000
B/A-ratio = 1.3333333333
C/A-ratio = 2.0000000000
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, -15.0000000000)
A2 = ( 0.0000000000, 20.0000000000, 0.0000000000)
A3 = ( 30.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 9000.0000
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
position of ions in fractional coordinates (direct lattice)
0.225376460 0.524893920 0.343940940
0.278661240 0.394043830 0.296834280
0.148589710 0.453642010 0.245728770
0.654329680 0.644468810 0.468783540
0.568568160 0.579495390 0.529002630
0.585663080 0.775688900 0.466352420
0.278654160 0.487554930 0.302563810
0.179609930 0.533545200 0.263741290
0.364743680 0.533460010 0.375711760
0.443583280 0.466839460 0.341249880
0.383664550 0.415700630 0.500500730
0.611943940 0.580083590 0.437988180
0.638067030 0.729564900 0.422288300
0.627662880 0.422940690 0.415711820
0.558885340 0.324017610 0.345533390
0.555941350 0.367249640 0.542768350
0.292395790 0.517643250 0.203347590
0.313307840 0.513509020 0.379804250
0.204407740 0.561232030 0.170492780
0.144087650 0.594054900 0.292934770
0.584478420 0.592148660 0.342060240
0.628811700 0.503100430 0.445567190
0.629851900 0.718672520 0.312363740
0.681055110 0.783902480 0.431361780
0.395618600 0.463512120 0.407417900
0.356903110 0.456806080 0.588845450
0.438951430 0.553408060 0.299858820
0.580014310 0.375336070 0.436518100
0.591272640 0.385766660 0.627138750
0.593863780 0.260073820 0.307451920
0.215078220 0.496325780 0.403159680
0.235219120 0.574907410 0.367820620
0.267812430 0.540967940 0.173157880
0.273315030 0.370809940 0.362558660
0.310445830 0.374968130 0.270078910
0.251939340 0.377053350 0.251590270
0.122077830 0.460137160 0.195890880
0.133069420 0.436811230 0.308266080
0.170633120 0.413259370 0.222677540
0.185618830 0.582683520 0.126831910
0.116080470 0.579935160 0.318417740
0.377517950 0.554760540 0.283795450
0.372459010 0.592496960 0.438860140
0.482884120 0.452181260 0.399689230
0.449609850 0.414210430 0.258336690
0.352539970 0.364035580 0.473571300
0.424266190 0.386683040 0.541200600
0.325510190 0.474516750 0.580267790
0.372369610 0.487461190 0.632756900
0.468528280 0.572177750 0.316932970
0.411453920 0.593174880 0.330374460
0.646017740 0.648673680 0.539936110
0.691445240 0.643756460 0.469017580
0.596145840 0.622990070 0.299925390
0.576269110 0.603861690 0.594414640
0.562755180 0.527772330 0.539333760
0.536863830 0.604128230 0.496309620
0.583553940 0.826698750 0.437121470
0.586205260 0.783297250 0.539506680
0.552944590 0.752654440 0.451008080
0.634131640 0.755069040 0.269709310
0.680706700 0.811654720 0.485717450
0.635789800 0.416540460 0.319785020
0.665535550 0.398043480 0.471053920
0.517782230 0.290781800 0.379296100
0.550973660 0.365830550 0.268141240
0.519069270 0.418194390 0.557572750
0.537435900 0.298676910 0.552862870
0.596193110 0.435401460 0.645090860
0.619595810 0.358565250 0.643913370
0.618057270 0.271556510 0.262858120
0.602813000 0.221242430 0.347134600
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)
0.22537646 0.52489392 0.34394094
0.27866124 0.39404383 0.29683428
0.14858971 0.45364201 0.24572877
0.65432968 0.64446881 0.46878354
0.56856816 0.57949539 0.52900263
0.58566308 0.77568890 0.46635242
0.27865416 0.48755493 0.30256381
0.17960993 0.53354520 0.26374129
0.36474368 0.53346001 0.37571176
0.44358328 0.46683946 0.34124988
0.38366455 0.41570063 0.50050073
0.61194394 0.58008359 0.43798818
0.63806703 0.72956490 0.42228830
0.62766288 0.42294069 0.41571182
0.55888534 0.32401761 0.34553339
0.55594135 0.36724964 0.54276835
0.29239579 0.51764325 0.20334759
0.31330784 0.51350902 0.37980425
0.20440774 0.56123203 0.17049278
0.14408765 0.59405490 0.29293477
0.58447842 0.59214866 0.34206024
0.62881170 0.50310043 0.44556719
0.62985190 0.71867252 0.31236374
0.68105511 0.78390248 0.43136178
0.39561860 0.46351212 0.40741790
0.35690311 0.45680608 0.58884545
0.43895143 0.55340806 0.29985882
0.58001431 0.37533607 0.43651810
0.59127264 0.38576666 0.62713875
0.59386378 0.26007382 0.30745192
0.21507822 0.49632578 0.40315968
0.23521912 0.57490741 0.36782062
0.26781243 0.54096794 0.17315788
0.27331503 0.37080994 0.36255866
0.31044583 0.37496813 0.27007891
0.25193934 0.37705335 0.25159027
0.12207783 0.46013716 0.19589088
0.13306942 0.43681123 0.30826608
0.17063312 0.41325937 0.22267754
0.18561883 0.58268352 0.12683191
0.11608047 0.57993516 0.31841774
0.37751795 0.55476054 0.28379545
0.37245901 0.59249696 0.43886014
0.48288412 0.45218126 0.39968923
0.44960985 0.41421043 0.25833669
0.35253997 0.36403558 0.47357130
0.42426619 0.38668304 0.54120060
0.32551019 0.47451675 0.58026779
0.37236961 0.48746119 0.63275690
0.46852828 0.57217775 0.31693297
0.41145392 0.59317488 0.33037446
0.64601774 0.64867368 0.53993611
0.69144524 0.64375646 0.46901758
0.59614584 0.62299007 0.29992539
0.57626911 0.60386169 0.59441464
0.56275518 0.52777233 0.53933376
0.53686383 0.60412823 0.49630962
0.58355394 0.82669875 0.43712147
0.58620526 0.78329725 0.53950668
0.55294459 0.75265444 0.45100808
0.63413164 0.75506904 0.26970931
0.68070670 0.81165472 0.48571745
0.63578980 0.41654046 0.31978502
0.66553555 0.39804348 0.47105392
0.51778223 0.29078180 0.37929610
0.55097366 0.36583055 0.26814124
0.51906927 0.41819439 0.55757275
0.53743590 0.29867691 0.55286287
0.59619311 0.43540146 0.64509086
0.61959581 0.35856525 0.64391337
0.61805727 0.27155651 0.26285812
0.60281300 0.22124243 0.34713460
position of ions in cartesian coordinates (Angst):
6.76129380 10.49787840 5.15911410
8.35983720 7.88087660 4.45251420
4.45769130 9.07284020 3.68593155
19.62989040 12.88937620 7.03175310
17.05704480 11.58990780 7.93503945
17.56989240 15.51377800 6.99528630
8.35962480 9.75109860 4.53845715
5.38829790 10.67090400 3.95611935
10.94231040 10.66920020 5.63567640
13.30749840 9.33678920 5.11874820
11.50993650 8.31401260 7.50751095
18.35831820 11.60167180 6.56982270
19.14201090 14.59129800 6.33432450
18.82988640 8.45881380 6.23567730
16.76656020 6.48035220 5.18300085
16.67824050 7.34499280 8.14152525
8.77187370 10.35286500 3.05021385
9.39923520 10.27018040 5.69706375
6.13223220 11.22464060 2.55739170
4.32262950 11.88109800 4.39402155
17.53435260 11.84297320 5.13090360
18.86435100 10.06200860 6.68350785
18.89555700 14.37345040 4.68545610
20.43165330 15.67804960 6.47042670
11.86855800 9.27024240 6.11126850
10.70709330 9.13612160 8.83268175
13.16854290 11.06816120 4.49788230
17.40042930 7.50672140 6.54777150
17.73817920 7.71533320 9.40708125
17.81591340 5.20147640 4.61177880
6.45234660 9.92651560 6.04739520
7.05657360 11.49814820 5.51730930
8.03437290 10.81935880 2.59736820
8.19945090 7.41619880 5.43837990
9.31337490 7.49936260 4.05118365
7.55818020 7.54106700 3.77385405
3.66233490 9.20274320 2.93836320
3.99208260 8.73622460 4.62399120
5.11899360 8.26518740 3.34016310
5.56856490 11.65367040 1.90247865
3.48241410 11.59870320 4.77626610
11.32553850 11.09521080 4.25693175
11.17377030 11.84993920 6.58290210
14.48652360 9.04362520 5.99533845
13.48829550 8.28420860 3.87505035
10.57619910 7.28071160 7.10356950
12.72798570 7.73366080 8.11800900
9.76530570 9.49033500 8.70401685
11.17108830 9.74922380 9.49135350
14.05584840 11.44355500 4.75399455
12.34361760 11.86349760 4.95561690
19.38053220 12.97347360 8.09904165
20.74335720 12.87512920 7.03526370
17.88437520 12.45980140 4.49888085
17.28807330 12.07723380 8.91621960
16.88265540 10.55544660 8.09000640
16.10591490 12.08256460 7.44464430
17.50661820 16.53397500 6.55682205
17.58615780 15.66594500 8.09260020
16.58833770 15.05308880 6.76512120
19.02394920 15.10138080 4.04563965
20.42120100 16.23309440 7.28576175
19.07369400 8.33080920 4.79677530
19.96606650 7.96086960 7.06580880
15.53346690 5.81563600 5.68944150
16.52920980 7.31661100 4.02211860
15.57207810 8.36388780 8.36359125
16.12307700 5.97353820 8.29294305
17.88579330 8.70802920 9.67636290
18.58787430 7.17130500 9.65870055
18.54171810 5.43113020 3.94287180
18.08439000 4.42484860 5.20701900
--------------------------------------------------------------------------------------------------------
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 563014. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7982. 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 2386
Maximum index for augmentation-charges 1422 (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) : 0.1442950E+04 (-0.4418100E+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 = 15182.66529120
-Hartree energ DENC = -20709.42062292
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.83551028
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.02011529
eigenvalues EBANDS = -1099.95997362
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1442.95004183 eV
energy without entropy = 1442.97015712 energy(sigma->0) = 1442.95674693
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.1212689E+04 (-0.1136459E+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 = 15182.66529120
-Hartree energ DENC = -20709.42062292
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.83551028
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01678420
eigenvalues EBANDS = -2312.68581541
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 230.26109953 eV
energy without entropy = 230.24431533 energy(sigma->0) = 230.25550479
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5875619E+03 (-0.5839163E+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 = 15182.66529120
-Hartree energ DENC = -20709.42062292
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.83551028
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01426046
eigenvalues EBANDS = -2900.24518985
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -357.30079865 eV
energy without entropy = -357.31505911 energy(sigma->0) = -357.30555213
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7111187E+02 (-0.7080646E+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 = 15182.66529120
-Hartree energ DENC = -20709.42062292
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.83551028
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01159959
eigenvalues EBANDS = -2971.35439459
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -428.41266426 eV
energy without entropy = -428.42426384 energy(sigma->0) = -428.41653079
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.1680064E+01 (-0.1676528E+01)
number of electron 183.9999942 magnetization
augmentation part 8.2309374 magnetization
Broyden mixing:
rms(total) = 0.42258E+01 rms(broyden)= 0.42234E+01
rms(prec ) = 0.43853E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15182.66529120
-Hartree energ DENC = -20709.42062292
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.83551028
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01159954
eigenvalues EBANDS = -2973.03445856
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -430.09272829 eV
energy without entropy = -430.10432782 energy(sigma->0) = -430.09659480
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4518092E+02 (-0.1469722E+02)
number of electron 183.9999949 magnetization
augmentation part 6.3200602 magnetization
Broyden mixing:
rms(total) = 0.20687E+01 rms(broyden)= 0.20679E+01
rms(prec ) = 0.21060E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1408
1.1408
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15182.66529120
-Hartree energ DENC = -21134.19263713
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.84387563
PAW double counting = 10044.97047776 -9899.37381065
entropy T*S EENTRO = 0.04578226
eigenvalues EBANDS = -2523.11249475
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.91181008 eV
energy without entropy = -384.95759235 energy(sigma->0) = -384.92707084
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.3326573E+01 (-0.1202358E+01)
number of electron 183.9999949 magnetization
augmentation part 6.0472094 magnetization
Broyden mixing:
rms(total) = 0.10299E+01 rms(broyden)= 0.10297E+01
rms(prec ) = 0.10551E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2837
1.2837 1.2837
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15182.66529120
-Hartree energ DENC = -21271.57440289
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 456.65347588
PAW double counting = 14808.75801097 -14663.80438951
entropy T*S EENTRO = 0.02887311
eigenvalues EBANDS = -2389.55380126
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.58523689 eV
energy without entropy = -381.61411001 energy(sigma->0) = -381.59486126
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1446230E+01 (-0.1987258E+00)
number of electron 183.9999949 magnetization
augmentation part 6.1335458 magnetization
Broyden mixing:
rms(total) = 0.42140E+00 rms(broyden)= 0.42136E+00
rms(prec ) = 0.44004E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4704
2.2613 1.0750 1.0750
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15182.66529120
-Hartree energ DENC = -21346.63394989
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 460.65520569
PAW double counting = 17013.93608559 -16869.18905746
entropy T*S EENTRO = 0.04571772
eigenvalues EBANDS = -2316.86000548
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.13900703 eV
energy without entropy = -380.18472476 energy(sigma->0) = -380.15424627
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5306208E+00 (-0.6579129E-01)
number of electron 183.9999949 magnetization
augmentation part 6.1087437 magnetization
Broyden mixing:
rms(total) = 0.93552E-01 rms(broyden)= 0.93470E-01
rms(prec ) = 0.11355E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3606
2.3104 1.1119 1.0101 1.0101
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15182.66529120
-Hartree energ DENC = -21429.13827420
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 464.67452546
PAW double counting = 18606.81869518 -18462.35182629
entropy T*S EENTRO = 0.04126503
eigenvalues EBANDS = -2237.55976819
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.60838622 eV
energy without entropy = -379.64965125 energy(sigma->0) = -379.62214123
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.6251324E-01 (-0.9090947E-02)
number of electron 183.9999950 magnetization
augmentation part 6.0964153 magnetization
Broyden mixing:
rms(total) = 0.79774E-01 rms(broyden)= 0.79729E-01
rms(prec ) = 0.96277E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3228
2.2459 1.3436 0.9155 1.0544 1.0544
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15182.66529120
-Hartree energ DENC = -21450.85062276
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.27631039
PAW double counting = 18695.60074032 -18551.10612197
entropy T*S EENTRO = 0.05769806
eigenvalues EBANDS = -2216.43087381
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.54587298 eV
energy without entropy = -379.60357104 energy(sigma->0) = -379.56510567
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) : 0.1047814E-01 (-0.2850274E-01)
number of electron 183.9999949 magnetization
augmentation part 6.0895647 magnetization
Broyden mixing:
rms(total) = 0.10852E+00 rms(broyden)= 0.10830E+00
rms(prec ) = 0.12374E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2138
2.1414 1.7687 1.0622 1.0622 0.6242 0.6242
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15182.66529120
-Hartree energ DENC = -21465.79037770
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.49236107
PAW double counting = 18668.72370543 -18524.16177966
entropy T*S EENTRO = 0.04536850
eigenvalues EBANDS = -2201.75166926
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.53539484 eV
energy without entropy = -379.58076334 energy(sigma->0) = -379.55051768
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3374095E-01 (-0.1104010E-01)
number of electron 183.9999950 magnetization
augmentation part 6.0955861 magnetization
Broyden mixing:
rms(total) = 0.37221E-01 rms(broyden)= 0.37040E-01
rms(prec ) = 0.52028E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3000
2.4212 2.4212 1.0947 1.0947 0.7305 0.7305 0.6072
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15182.66529120
-Hartree energ DENC = -21475.10654709
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.64856411
PAW double counting = 18658.92798781 -18514.33750291
entropy T*S EENTRO = 0.05611519
eigenvalues EBANDS = -2192.59726779
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.50165389 eV
energy without entropy = -379.55776908 energy(sigma->0) = -379.52035896
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) : 0.1229275E-01 (-0.2409856E-02)
number of electron 183.9999949 magnetization
augmentation part 6.0910695 magnetization
Broyden mixing:
rms(total) = 0.38094E-01 rms(broyden)= 0.38034E-01
rms(prec ) = 0.47727E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2591
2.5934 2.5934 1.1102 1.1102 0.9539 0.6684 0.6684 0.3752
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15182.66529120
-Hartree energ DENC = -21496.58865548
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.00743921
PAW double counting = 18650.53522406 -18505.89891284
entropy T*S EENTRO = 0.05325696
eigenvalues EBANDS = -2171.50470985
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.48936114 eV
energy without entropy = -379.54261811 energy(sigma->0) = -379.50711346
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.9613570E-03 (-0.1094724E-02)
number of electron 183.9999949 magnetization
augmentation part 6.0892080 magnetization
Broyden mixing:
rms(total) = 0.37488E-01 rms(broyden)= 0.37443E-01
rms(prec ) = 0.45772E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2377
2.9110 2.5424 1.1159 1.1159 1.0187 0.7604 0.7604 0.4572 0.4572
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15182.66529120
-Hartree energ DENC = -21504.71044407
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.12144296
PAW double counting = 18642.73795590 -18498.08704310
entropy T*S EENTRO = 0.05360271
eigenvalues EBANDS = -2163.51091098
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.48839979 eV
energy without entropy = -379.54200250 energy(sigma->0) = -379.50626736
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.2320453E-02 (-0.6871272E-03)
number of electron 183.9999950 magnetization
augmentation part 6.0897204 magnetization
Broyden mixing:
rms(total) = 0.14218E-01 rms(broyden)= 0.14098E-01
rms(prec ) = 0.21593E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2368
3.0062 2.5756 1.2388 1.2388 0.9461 0.9461 0.7481 0.7481 0.4603 0.4603
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15182.66529120
-Hartree energ DENC = -21513.32847607
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.22379392
PAW double counting = 18634.25367158 -18489.59440670
entropy T*S EENTRO = 0.05576709
eigenvalues EBANDS = -2155.00806685
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.49072024 eV
energy without entropy = -379.54648733 energy(sigma->0) = -379.50930927
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1004942E-01 (-0.2705281E-03)
number of electron 183.9999950 magnetization
augmentation part 6.0892315 magnetization
Broyden mixing:
rms(total) = 0.10208E-01 rms(broyden)= 0.10191E-01
rms(prec ) = 0.15848E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3096
3.6661 2.5018 1.7002 1.2514 1.0624 0.9334 0.9334 0.7288 0.7288 0.4494
0.4494
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15182.66529120
-Hartree energ DENC = -21521.17494018
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.27800741
PAW double counting = 18619.22486032 -18474.56171251
entropy T*S EENTRO = 0.05593998
eigenvalues EBANDS = -2147.22992147
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.50076966 eV
energy without entropy = -379.55670965 energy(sigma->0) = -379.51941633
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1053862E-01 (-0.3029019E-03)
number of electron 183.9999950 magnetization
augmentation part 6.0886033 magnetization
Broyden mixing:
rms(total) = 0.84235E-02 rms(broyden)= 0.84098E-02
rms(prec ) = 0.11411E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3836
4.6408 2.4941 2.2929 1.1390 1.0855 1.0855 0.7910 0.7910 0.6886 0.6886
0.4529 0.4529
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15182.66529120
-Hartree energ DENC = -21531.04173953
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.35280633
PAW double counting = 18606.35517057 -18461.68615591
entropy T*S EENTRO = 0.05452744
eigenvalues EBANDS = -2137.45291398
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.51130829 eV
energy without entropy = -379.56583572 energy(sigma->0) = -379.52948410
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.6493832E-02 (-0.1818998E-03)
number of electron 183.9999950 magnetization
augmentation part 6.0892362 magnetization
Broyden mixing:
rms(total) = 0.75427E-02 rms(broyden)= 0.75171E-02
rms(prec ) = 0.92333E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4441
5.3384 2.5687 2.4582 1.2229 1.2229 1.0160 1.0160 1.0391 0.7137 0.7137
0.4580 0.4580 0.5484
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15182.66529120
-Hartree energ DENC = -21536.28750963
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.38266034
PAW double counting = 18601.57120010 -18456.90045904
entropy T*S EENTRO = 0.05607815
eigenvalues EBANDS = -2132.24676883
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.51780212 eV
energy without entropy = -379.57388027 energy(sigma->0) = -379.53649484
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.8349847E-02 (-0.7067103E-04)
number of electron 183.9999950 magnetization
augmentation part 6.0885057 magnetization
Broyden mixing:
rms(total) = 0.53066E-02 rms(broyden)= 0.53029E-02
rms(prec ) = 0.63708E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4993
6.0202 2.7810 2.4629 1.4144 1.3445 1.3445 0.9554 0.9554 0.7455 0.7455
0.6531 0.6531 0.4573 0.4573
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15182.66529120
-Hartree energ DENC = -21539.10429693
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.38942269
PAW double counting = 18605.24038755 -18460.57026867
entropy T*S EENTRO = 0.05590283
eigenvalues EBANDS = -2129.44429624
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.52615197 eV
energy without entropy = -379.58205480 energy(sigma->0) = -379.54478624
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.6673597E-02 (-0.3167486E-04)
number of electron 183.9999950 magnetization
augmentation part 6.0884842 magnetization
Broyden mixing:
rms(total) = 0.22537E-02 rms(broyden)= 0.22473E-02
rms(prec ) = 0.30084E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5779
6.8130 3.1682 2.4080 1.9451 1.3098 1.3098 0.9858 0.9858 0.8596 0.8596
0.7310 0.7310 0.4572 0.4572 0.6478
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15182.66529120
-Hartree energ DENC = -21540.37529180
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.38120458
PAW double counting = 18610.17017664 -18465.49886362
entropy T*S EENTRO = 0.05542155
eigenvalues EBANDS = -2128.17246971
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.53282556 eV
energy without entropy = -379.58824711 energy(sigma->0) = -379.55129941
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.4888122E-02 (-0.2748148E-04)
number of electron 183.9999950 magnetization
augmentation part 6.0884902 magnetization
Broyden mixing:
rms(total) = 0.17393E-02 rms(broyden)= 0.17326E-02
rms(prec ) = 0.21860E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6169
7.1404 3.4894 2.3633 2.3633 1.3164 1.3164 1.1439 1.1439 0.9095 0.8275
0.8275 0.7403 0.7403 0.4572 0.4572 0.6331
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15182.66529120
-Hartree energ DENC = -21541.09408225
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.37279919
PAW double counting = 18613.41034926 -18468.73819045
entropy T*S EENTRO = 0.05518427
eigenvalues EBANDS = -2127.45077049
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.53771368 eV
energy without entropy = -379.59289795 energy(sigma->0) = -379.55610844
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.2523145E-02 (-0.1209579E-04)
number of electron 183.9999950 magnetization
augmentation part 6.0884417 magnetization
Broyden mixing:
rms(total) = 0.15348E-02 rms(broyden)= 0.15338E-02
rms(prec ) = 0.17944E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6855
7.5731 4.1279 2.5112 2.5112 1.6830 1.3834 1.1180 1.1180 0.9580 0.9580
0.7363 0.7363 0.8384 0.8384 0.4572 0.4572 0.6479
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15182.66529120
-Hartree energ DENC = -21541.33282015
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.36863091
PAW double counting = 18614.55140873 -18469.87909301
entropy T*S EENTRO = 0.05522753
eigenvalues EBANDS = -2127.21058763
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.54023683 eV
energy without entropy = -379.59546436 energy(sigma->0) = -379.55864601
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.1475092E-02 (-0.7414913E-05)
number of electron 183.9999950 magnetization
augmentation part 6.0883877 magnetization
Broyden mixing:
rms(total) = 0.97899E-03 rms(broyden)= 0.97425E-03
rms(prec ) = 0.11469E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6828
7.7791 4.3489 2.5541 2.5541 1.5992 1.5992 1.0358 1.0358 1.0116 1.0116
0.7394 0.7394 0.9660 0.8772 0.8772 0.4572 0.4572 0.6479
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15182.66529120
-Hartree energ DENC = -21541.51895763
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.36691982
PAW double counting = 18614.64213738 -18469.97023444
entropy T*S EENTRO = 0.05545383
eigenvalues EBANDS = -2127.02402767
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.54171192 eV
energy without entropy = -379.59716575 energy(sigma->0) = -379.56019653
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.3724682E-03 (-0.7439350E-06)
number of electron 183.9999950 magnetization
augmentation part 6.0883334 magnetization
Broyden mixing:
rms(total) = 0.45608E-03 rms(broyden)= 0.45537E-03
rms(prec ) = 0.57624E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7313
8.1872 4.8172 2.6049 2.6049 1.6397 1.4131 1.4131 1.2439 1.2439 1.0823
1.0823 0.7378 0.7378 0.8623 0.8623 0.7976 0.4572 0.4572 0.6490
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15182.66529120
-Hartree energ DENC = -21541.56920852
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.36658645
PAW double counting = 18614.09224457 -18469.42042429
entropy T*S EENTRO = 0.05538652
eigenvalues EBANDS = -2126.97366591
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.54208439 eV
energy without entropy = -379.59747091 energy(sigma->0) = -379.56054656
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.3793880E-03 (-0.1834158E-05)
number of electron 183.9999950 magnetization
augmentation part 6.0883878 magnetization
Broyden mixing:
rms(total) = 0.33419E-03 rms(broyden)= 0.33306E-03
rms(prec ) = 0.40269E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7261
8.2511 5.0678 2.6386 2.6386 1.8144 1.8144 1.3580 1.1065 1.1065 1.1242
1.1242 0.8978 0.8978 0.7365 0.7365 0.8234 0.8234 0.4572 0.4572 0.6474
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15182.66529120
-Hartree energ DENC = -21541.60749632
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.36587749
PAW double counting = 18613.59192984 -18468.92010303
entropy T*S EENTRO = 0.05536919
eigenvalues EBANDS = -2126.93503774
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.54246378 eV
energy without entropy = -379.59783297 energy(sigma->0) = -379.56092018
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1343592E-03 (-0.3224690E-06)
number of electron 183.9999950 magnetization
augmentation part 6.0883819 magnetization
Broyden mixing:
rms(total) = 0.36660E-03 rms(broyden)= 0.36633E-03
rms(prec ) = 0.41662E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7547
8.4458 5.3868 2.9779 2.5925 2.0289 2.0289 1.2523 1.2523 1.1800 1.1800
0.9780 0.9780 0.9894 0.7375 0.7375 0.8603 0.8603 0.8182 0.4572 0.4572
0.6487
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15182.66529120
-Hartree energ DENC = -21541.62231937
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.36604071
PAW double counting = 18613.48365821 -18468.81184978
entropy T*S EENTRO = 0.05534091
eigenvalues EBANDS = -2126.92046560
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.54259814 eV
energy without entropy = -379.59793905 energy(sigma->0) = -379.56104511
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.9680811E-04 (-0.2697914E-06)
number of electron 183.9999950 magnetization
augmentation part 6.0883830 magnetization
Broyden mixing:
rms(total) = 0.22349E-03 rms(broyden)= 0.22336E-03
rms(prec ) = 0.25689E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7941
8.5269 5.8786 3.3401 2.4563 2.4563 1.4900 1.4900 1.3171 1.3171 1.3000
1.3000 1.0191 1.0191 1.0133 0.7378 0.7378 0.8563 0.8563 0.7940 0.4572
0.4572 0.6489
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15182.66529120
-Hartree energ DENC = -21541.63552759
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.36596744
PAW double counting = 18613.29956154 -18468.62776975
entropy T*S EENTRO = 0.05536189
eigenvalues EBANDS = -2126.90728526
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.54269495 eV
energy without entropy = -379.59805683 energy(sigma->0) = -379.56114891
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.6786392E-04 (-0.2569075E-06)
number of electron 183.9999950 magnetization
augmentation part 6.0883709 magnetization
Broyden mixing:
rms(total) = 0.15065E-03 rms(broyden)= 0.15022E-03
rms(prec ) = 0.16941E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8038
8.5887 6.1862 3.5407 2.5208 2.5208 1.8293 1.8293 1.3043 1.3043 1.1777
1.1777 1.0218 1.0218 0.4572 0.4572 1.0534 0.7375 0.7375 0.8668 0.8668
0.6487 0.8189 0.8189
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15182.66529120
-Hartree energ DENC = -21541.64861274
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.36614551
PAW double counting = 18613.41627637 -18468.74448232
entropy T*S EENTRO = 0.05537338
eigenvalues EBANDS = -2126.89445980
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.54276281 eV
energy without entropy = -379.59813619 energy(sigma->0) = -379.56122060
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1988752E-04 (-0.8167559E-07)
number of electron 183.9999950 magnetization
augmentation part 6.0883663 magnetization
Broyden mixing:
rms(total) = 0.93658E-04 rms(broyden)= 0.93462E-04
rms(prec ) = 0.10672E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7886
8.6917 6.1608 3.7036 2.3125 2.3125 2.0611 1.4163 1.4163 1.4902 1.4902
1.2758 1.0692 1.0692 0.4572 0.4572 0.7375 0.7375 0.9796 0.9796 0.8694
0.8694 0.8780 0.8413 0.6487
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15182.66529120
-Hartree energ DENC = -21541.65046028
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.36601810
PAW double counting = 18613.40658548 -18468.73477041
entropy T*S EENTRO = 0.05535971
eigenvalues EBANDS = -2126.89251208
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.54278270 eV
energy without entropy = -379.59814240 energy(sigma->0) = -379.56123593
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1237084E-04 (-0.5781419E-07)
number of electron 183.9999950 magnetization
augmentation part 6.0883789 magnetization
Broyden mixing:
rms(total) = 0.89193E-04 rms(broyden)= 0.89132E-04
rms(prec ) = 0.10001E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7944
8.6713 6.3647 3.8327 2.4557 2.3143 2.3143 1.6325 1.6325 1.3667 1.3667
1.1418 1.1418 1.2188 0.4572 0.4572 1.0421 1.0421 0.7375 0.7375 0.9031
0.9031 0.6488 0.8426 0.8426 0.7924
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15182.66529120
-Hartree energ DENC = -21541.65502893
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.36596628
PAW double counting = 18613.35025209 -18468.67840748
entropy T*S EENTRO = 0.05536085
eigenvalues EBANDS = -2126.88793468
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.54279507 eV
energy without entropy = -379.59815592 energy(sigma->0) = -379.56124868
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1099676E-04 (-0.3203586E-07)
number of electron 183.9999950 magnetization
augmentation part 6.0883763 magnetization
Broyden mixing:
rms(total) = 0.78069E-04 rms(broyden)= 0.78055E-04
rms(prec ) = 0.86147E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8324
8.7771 6.8077 4.4582 2.8009 2.3693 2.3693 1.6585 1.6585 1.3755 1.3755
1.2924 1.2924 1.0161 1.0161 0.4572 0.4572 0.7376 0.7376 0.9909 0.9909
0.6487 0.8568 0.8568 0.9329 0.8335 0.8739
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15182.66529120
-Hartree energ DENC = -21541.65878949
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.36601506
PAW double counting = 18613.37718865 -18468.70536997
entropy T*S EENTRO = 0.05536293
eigenvalues EBANDS = -2126.88421005
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.54280606 eV
energy without entropy = -379.59816899 energy(sigma->0) = -379.56126037
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.6388262E-05 (-0.2514579E-07)
number of electron 183.9999950 magnetization
augmentation part 6.0883763 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15182.66529120
-Hartree energ DENC = -21541.66170826
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.36602841
PAW double counting = 18613.39446747 -18468.72265769
entropy T*S EENTRO = 0.05536639
eigenvalues EBANDS = -2126.88130557
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.54281245 eV
energy without entropy = -379.59817885 energy(sigma->0) = -379.56126792
--------------------------------------------------------------------------------------------------------
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 -57.4580 2 -57.4795 3 -57.9474 4 -57.9355 5 -57.3701
6 -57.9119 7 -93.0617 8 -93.4171 9 -93.0376 10 -93.4316
11 -92.8173 12 -93.2726 13 -93.7342 14 -93.1492 15 -93.0195
16 -92.7425 17 -79.4102 18 -79.8505 19 -80.4106 20 -80.1591
21 -79.7729 22 -79.7597 23 -80.2468 24 -80.1552 25 -72.0584
26 -72.2473 27 -72.2700 28 -71.9507 29 -72.1973 30 -72.3482
31 -41.6995 32 -41.5754 33 -43.4257 34 -41.2296 35 -41.1998
36 -41.2968 37 -41.7632 38 -41.8121 39 -41.7384 40 -44.7984
41 -44.6590 42 -40.0406 43 -39.9344 44 -40.1300 45 -39.6611
46 -39.8308 47 -39.9612 48 -42.9186 49 -42.9619 50 -42.9450
51 -42.2879 52 -41.9885 53 -41.8116 54 -44.1874 55 -41.1336
56 -41.4829 57 -40.6120 58 -41.5208 59 -41.5319 60 -41.4553
61 -44.5410 62 -44.4070 63 -40.1639 64 -39.6535 65 -40.0724
66 -40.2298 67 -39.4814 68 -39.8930 69 -42.7309 70 -42.7176
71 -43.0819 72 -43.0915
E-fermi : -5.1718 XC(G=0): -1.0259 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.9846 2.00000
2 -24.7456 2.00000
3 -24.4269 2.00000
4 -24.3575 2.00000
5 -24.3378 2.00000
6 -24.1985 2.00000
7 -23.7312 2.00000
8 -23.6844 2.00000
9 -20.5758 2.00000
10 -20.4580 2.00000
11 -20.2729 2.00000
12 -20.2404 2.00000
13 -19.4455 2.00000
14 -19.3885 2.00000
15 -17.2510 2.00000
16 -17.2455 2.00000
17 -16.7143 2.00000
18 -16.6136 2.00000
19 -16.2975 2.00000
20 -16.1455 2.00000
21 -13.7075 2.00000
22 -13.6246 2.00000
23 -13.3869 2.00000
24 -13.3536 2.00000
25 -12.9630 2.00000
26 -12.7618 2.00000
27 -12.5318 2.00000
28 -12.5122 2.00000
29 -12.3522 2.00000
30 -12.2438 2.00000
31 -11.9162 2.00000
32 -11.6049 2.00000
33 -11.5229 2.00000
34 -11.5069 2.00000
35 -11.1710 2.00000
36 -11.1555 2.00000
37 -10.6045 2.00000
38 -10.3108 2.00000
39 -10.2346 2.00000
40 -10.1085 2.00000
41 -9.9409 2.00000
42 -9.9392 2.00000
43 -9.7930 2.00000
44 -9.6218 2.00000
45 -9.6023 2.00000
46 -9.5142 2.00000
47 -9.4399 2.00000
48 -9.3344 2.00000
49 -9.2773 2.00000
50 -9.2675 2.00000
51 -9.2313 2.00000
52 -9.1337 2.00000
53 -9.0419 2.00000
54 -9.0101 2.00000
55 -8.9664 2.00000
56 -8.8383 2.00000
57 -8.7078 2.00000
58 -8.6915 2.00000
59 -8.5946 2.00000
60 -8.5757 2.00000
61 -8.4411 2.00000
62 -8.4260 2.00000
63 -8.2963 2.00000
64 -8.1572 2.00000
65 -8.0851 2.00000
66 -8.0157 2.00000
67 -7.9099 2.00000
68 -7.8640 2.00000
69 -7.7743 2.00000
70 -7.7443 2.00000
71 -7.6005 2.00000
72 -7.5480 2.00000
73 -7.3831 2.00000
74 -7.3533 2.00000
75 -7.2841 2.00000
76 -7.2737 2.00000
77 -7.1681 2.00000
78 -7.0362 2.00000
79 -6.9712 2.00000
80 -6.7821 2.00000
81 -6.6331 2.00000
82 -6.6023 2.00000
83 -6.5116 2.00000
84 -6.3517 2.00000
85 -6.0709 2.00000
86 -5.9766 2.00000
87 -5.9038 2.00000
88 -5.6061 2.00883
89 -5.4282 2.06998
90 -5.3873 2.06283
91 -5.3401 1.99992
92 -5.2960 1.85844
93 -0.9655 -0.00000
94 -0.7783 -0.00000
95 -0.7242 -0.00000
96 -0.4350 -0.00000
97 -0.3083 -0.00000
98 -0.1828 -0.00000
99 -0.1256 -0.00000
100 -0.0078 -0.00000
101 0.0935 -0.00000
102 0.1344 -0.00000
103 0.2153 0.00000
104 0.2478 0.00000
105 0.3305 0.00000
106 0.3688 0.00000
107 0.4397 0.00000
108 0.4673 0.00000
109 0.4912 0.00000
110 0.5273 0.00000
111 0.5611 0.00000
112 0.6329 0.00000
113 0.6655 0.00000
114 0.6937 0.00000
115 0.7092 0.00000
116 0.7610 0.00000
117 0.7889 0.00000
118 0.7914 0.00000
119 0.8140 0.00000
120 0.8438 0.00000
121 0.8762 0.00000
122 0.8981 0.00000
123 0.9425 0.00000
124 0.9762 0.00000
125 0.9908 0.00000
126 1.0255 0.00000
127 1.0487 0.00000
128 1.0902 0.00000
129 1.0958 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
10.174 13.528 0.001 0.003 -0.001 -0.003 -0.010 0.002
13.528 17.988 0.001 0.004 -0.001 -0.005 -0.013 0.003
0.001 0.001 -4.309 0.002 -0.003 8.430 -0.003 0.006
0.003 0.004 0.002 -4.307 0.000 -0.003 8.427 -0.001
-0.001 -0.001 -0.003 0.000 -4.302 0.006 -0.001 8.418
-0.003 -0.005 8.430 -0.003 0.006 -18.629 0.005 -0.011
-0.010 -0.013 -0.003 8.427 -0.001 0.005 -18.622 0.002
0.002 0.003 0.006 -0.001 8.418 -0.011 0.002 -18.605
total augmentation occupancy for first ion, spin component: 1
7.429 -3.175 0.087 0.183 -0.010 0.013 0.029 -0.001
-3.175 1.384 -0.064 -0.147 0.014 -0.007 -0.016 0.001
0.087 -0.064 1.596 -0.006 -0.007 0.138 -0.004 0.006
0.183 -0.147 -0.006 1.603 0.018 -0.004 0.135 0.000
-0.010 0.014 -0.007 0.018 1.641 0.006 0.000 0.127
0.013 -0.007 0.138 -0.004 0.006 0.012 -0.001 0.001
0.029 -0.016 -0.004 0.135 0.000 -0.001 0.012 -0.000
-0.001 0.001 0.006 0.000 0.127 0.001 -0.000 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 4444.24431 4619.36272 6119.04597 539.30477 -618.67705 1143.12755
Hartree 6411.77187 6765.90095 8363.98867 494.91783 -500.97234 1085.63211
E(xc) -722.34963 -723.07105 -722.93428 0.01707 -0.27517 -0.14553
Local -12833.13025-13380.17354-16459.79342 -1032.64039 1091.75314 -2222.66777
n-local -62.77834 -60.32366 -61.38757 -1.04299 -1.12203 1.81037
augment 10.55245 10.54865 9.36892 -0.16399 1.71286 -0.51642
Kinetic 2737.38667 2736.04239 2722.34491 8.09249 22.84161 -7.41558
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.5401567 -18.9508103 -16.6040508 8.4847814 -4.7390028 -0.1752714
in kB -0.2741782 -3.3736176 -2.9558482 1.5104583 -0.8436359 -0.0312018
external PRESSURE = -2.2012147 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 9000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.117E+03 -.312E+02 -.106E+03 -.117E+03 0.300E+02 0.103E+03 -.567E+00 0.106E+01 0.319E+01 0.477E-04 -.310E-04 0.113E-04
0.680E+02 0.189E+03 0.272E+02 -.676E+02 -.186E+03 -.269E+02 -.413E+00 -.288E+01 -.352E+00 0.523E-04 0.394E-04 0.314E-04
0.163E+03 0.114E+03 0.280E+02 -.161E+03 -.111E+03 -.278E+02 -.182E+01 -.251E+01 -.207E+00 0.424E-04 0.276E-04 0.189E-04
-.180E+03 -.200E+02 -.634E+02 0.180E+03 0.183E+02 0.600E+02 0.613E+00 0.280E+01 0.344E+01 -.245E-04 0.149E-04 -.605E-04
0.456E+02 -.654E+02 -.145E+03 -.436E+02 0.671E+02 0.142E+03 -.322E+01 0.831E+00 0.132E+01 -.995E-05 0.792E-04 -.662E-04
0.536E+02 -.138E+03 -.565E+02 -.512E+02 0.136E+03 0.551E+02 -.222E+01 0.200E+01 0.157E+01 0.101E-04 -.930E-04 0.166E-04
0.967E+02 0.649E+02 0.991E+01 -.995E+02 -.661E+02 -.103E+02 0.225E+01 0.101E+01 0.940E-01 0.825E-04 0.802E-05 0.437E-04
0.130E+03 0.219E+02 -.141E+02 -.130E+03 -.248E+02 0.167E+02 -.633E+00 0.309E+01 -.265E+01 0.460E-04 -.245E-04 0.480E-04
-.149E+02 -.151E+03 -.134E+02 0.132E+02 0.152E+03 0.988E+01 0.198E+01 -.739E+00 0.408E+01 -.725E-05 0.199E-04 -.128E-04
-.811E+02 0.925E+02 0.877E+02 0.820E+02 -.929E+02 -.841E+02 -.133E+01 0.757E+00 -.449E+01 -.354E-04 0.396E-04 -.142E-04
0.930E+01 0.159E+03 -.964E+02 -.101E+02 -.162E+03 0.974E+02 0.427E+00 0.359E+01 -.128E-01 -.533E-04 0.399E-04 -.174E-04
-.931E+02 -.585E+02 -.320E+02 0.909E+02 0.587E+02 0.361E+02 0.140E+01 -.288E+00 -.367E+01 0.372E-04 -.286E-04 -.458E-04
-.511E+02 -.781E+02 -.546E+02 0.501E+02 0.788E+02 0.558E+02 0.717E+00 0.281E+00 -.163E+01 0.840E-05 -.589E-04 0.283E-04
-.191E+03 0.105E+03 0.637E+02 0.194E+03 -.109E+03 -.651E+02 -.301E+01 0.345E+01 0.236E+01 -.760E-05 -.357E-05 -.148E-03
0.415E+02 0.978E+02 0.848E+02 -.438E+02 -.985E+02 -.878E+02 0.316E+01 0.431E+00 0.400E+01 0.148E-03 -.134E-03 -.393E-04
0.652E+02 0.121E+03 -.933E+02 -.660E+02 -.120E+03 0.960E+02 0.188E+00 -.389E-01 -.293E+01 -.201E-03 -.919E-04 -.464E-03
-.615E+02 -.484E+02 0.276E+03 0.967E+02 0.420E+02 -.287E+03 -.353E+02 0.646E+01 0.115E+02 0.844E-04 -.265E-04 0.105E-03
0.121E+03 -.849E+02 -.155E+03 -.135E+03 0.867E+02 0.176E+03 0.120E+02 -.215E+01 -.213E+02 0.121E-03 -.549E-04 0.140E-04
0.782E+02 -.122E+03 0.244E+03 -.436E+02 0.115E+03 -.241E+03 -.345E+02 0.686E+01 -.276E+01 0.406E-04 -.820E-04 0.343E-04
0.249E+03 -.230E+03 -.545E+02 -.233E+03 0.264E+03 0.470E+02 -.158E+02 -.342E+02 0.737E+01 0.537E-04 -.713E-04 0.896E-04
0.574E+02 -.154E+02 0.223E+03 -.878E+02 -.647E+01 -.221E+03 0.304E+02 0.210E+02 -.117E+00 0.446E-04 0.148E-04 -.419E-04
-.264E+03 0.619E+02 -.319E+02 0.275E+03 -.636E+02 0.435E+02 -.105E+02 0.598E+00 -.122E+02 0.665E-04 0.966E-04 -.185E-03
-.788E+02 -.100E+03 0.255E+03 0.700E+02 0.677E+02 -.259E+03 0.916E+01 0.325E+02 0.347E+01 0.780E-05 -.883E-04 -.170E-04
-.287E+03 -.208E+03 0.130E+01 0.310E+03 0.206E+03 -.309E+02 -.234E+02 0.255E+01 0.302E+02 -.665E-04 -.183E-03 0.445E-05
-.121E+02 0.940E+02 -.286E+02 0.106E+02 -.973E+02 0.293E+02 0.215E+01 0.346E+01 -.127E+01 0.101E-04 0.603E-04 -.252E-04
0.857E+02 0.388E+02 -.209E+03 -.836E+02 -.547E+02 0.211E+03 -.201E+01 0.157E+02 -.267E+01 -.246E-04 0.532E-04 -.144E-03
-.380E+02 -.123E+03 0.159E+03 0.275E+02 0.120E+03 -.179E+03 0.958E+01 0.374E+01 0.219E+02 -.780E-04 -.397E-04 0.361E-04
-.436E+02 0.118E+03 0.135E+02 0.421E+02 -.118E+03 -.139E+02 0.103E+01 -.379E+00 -.467E+00 0.233E-04 -.132E-03 -.379E-03
-.832E+02 0.919E+02 -.211E+03 0.725E+02 -.972E+02 0.216E+03 0.123E+02 0.582E+01 -.347E+01 0.172E-03 0.373E-04 -.259E-03
-.755E+02 0.182E+03 0.101E+03 0.614E+02 -.182E+03 -.106E+03 0.135E+02 0.101E+01 0.549E+01 -.169E-03 0.386E-04 -.612E-04
0.467E+02 0.282E+02 -.734E+02 -.483E+02 -.309E+02 0.777E+02 0.145E+01 0.271E+01 -.431E+01 0.653E-05 0.144E-05 0.740E-05
0.116E+02 -.753E+02 -.426E+02 -.103E+02 0.802E+02 0.444E+02 -.143E+01 -.480E+01 -.179E+01 0.943E-05 -.139E-04 0.703E-05
0.461E+02 -.510E+02 0.785E+02 -.519E+02 0.548E+02 -.822E+02 0.584E+01 -.380E+01 0.384E+01 0.273E-04 -.173E-04 0.188E-04
0.295E+02 0.647E+02 -.496E+02 -.302E+02 -.670E+02 0.544E+02 0.742E+00 0.231E+01 -.480E+01 0.166E-04 0.655E-05 -.138E-05
-.327E+02 0.617E+02 0.340E+02 0.373E+02 -.635E+02 -.360E+02 -.463E+01 0.190E+01 0.196E+01 0.325E-05 0.410E-05 0.159E-04
0.518E+02 0.595E+02 0.417E+02 -.555E+02 -.612E+02 -.449E+02 0.381E+01 0.169E+01 0.327E+01 0.157E-04 0.351E-05 0.835E-05
0.739E+02 0.142E+02 0.473E+02 -.779E+02 -.136E+02 -.510E+02 0.390E+01 -.593E+00 0.367E+01 -.803E-05 0.366E-05 -.161E-04
0.591E+02 0.404E+02 -.478E+02 -.615E+02 -.421E+02 0.524E+02 0.228E+01 0.171E+01 -.455E+01 -.344E-05 0.488E-06 0.305E-04
0.563E+01 0.685E+02 0.278E+02 -.240E+01 -.725E+02 -.295E+02 -.321E+01 0.400E+01 0.171E+01 0.219E-04 -.106E-04 -.689E-05
0.680E+02 -.584E+02 0.949E+02 -.729E+02 0.624E+02 -.101E+03 0.478E+01 -.383E+01 0.586E+01 -.320E-05 -.360E-05 -.162E-04
0.115E+03 0.369E+01 -.450E+02 -.123E+03 -.592E+01 0.485E+02 0.739E+01 0.222E+01 -.336E+01 -.675E-05 -.129E-04 0.255E-04
0.685E+01 -.345E+02 0.508E+02 -.782E+01 0.349E+02 -.540E+02 -.100E+01 -.817E+00 0.305E+01 0.491E-05 -.531E-05 0.295E-04
0.495E+01 -.621E+02 -.353E+02 -.463E+01 0.640E+02 0.369E+02 -.395E+00 -.217E+01 -.181E+01 0.175E-05 -.171E-04 -.104E-04
-.193E+02 0.148E+02 -.905E+01 0.218E+02 -.151E+02 0.107E+02 -.238E+01 0.638E+00 -.183E+01 -.367E-04 0.481E-05 -.189E-04
-.538E+01 0.369E+02 0.454E+02 0.523E+01 -.372E+02 -.460E+02 -.314E+00 0.154E+01 0.181E+01 -.119E-04 0.150E-04 0.270E-04
0.294E+02 0.624E+02 -.836E+01 -.320E+02 -.654E+02 0.728E+01 0.213E+01 0.236E+01 0.925E+00 0.590E-05 0.124E-04 -.106E-04
-.176E+02 0.395E+02 -.342E+02 0.204E+02 -.408E+02 0.355E+02 -.256E+01 0.126E+01 -.138E+01 -.269E-04 0.145E-04 -.361E-04
0.856E+02 -.214E+02 -.307E+02 -.927E+02 0.238E+02 0.297E+02 0.677E+01 -.248E+01 0.855E+00 0.188E-04 -.113E-06 -.117E-04
-.194E+02 -.444E+02 -.795E+02 0.231E+02 0.488E+02 0.844E+02 -.330E+01 -.436E+01 -.485E+01 -.217E-04 -.549E-06 -.360E-04
-.609E+02 -.502E+02 0.399E+01 0.694E+02 0.541E+02 -.211E+01 -.674E+01 -.297E+01 -.188E+01 -.364E-04 -.118E-04 -.413E-05
0.207E+02 -.784E+02 -.256E+01 -.192E+02 0.783E+02 0.218E+01 0.228E+01 -.271E+01 -.101E+01 -.708E-05 -.195E-04 -.116E-05
-.254E+02 -.157E+02 -.816E+02 0.243E+02 0.161E+02 0.871E+02 0.116E+01 -.362E+00 -.520E+01 -.203E-05 0.104E-04 -.792E-05
-.976E+02 0.181E+01 -.126E+02 0.102E+03 -.229E+01 0.122E+02 -.521E+01 0.104E-01 -.143E+00 -.111E-04 -.288E-07 -.106E-04
-.288E+02 -.531E+02 0.983E+02 0.325E+02 0.599E+02 -.105E+03 -.314E+01 -.584E+01 0.610E+01 0.393E-05 -.564E-06 -.125E-04
-.663E+01 -.341E+02 -.806E+02 0.748E+01 0.361E+02 0.844E+02 -.995E+00 -.219E+01 -.450E+01 -.726E-05 0.232E-04 -.936E-05
0.187E+02 0.359E+02 -.422E+02 -.203E+02 -.430E+02 0.434E+02 0.969E+00 0.589E+01 -.857E+00 -.826E-05 0.339E-04 -.290E-04
0.550E+02 -.372E+02 -.675E+01 -.571E+02 0.382E+02 0.605E+01 0.351E+01 -.182E+01 0.189E+01 -.418E-05 0.978E-05 -.469E-05
0.143E+02 -.804E+02 0.141E+02 -.145E+02 0.849E+02 -.161E+02 0.396E+00 -.479E+01 0.201E+01 -.366E-05 -.197E-04 0.265E-05
0.664E+01 -.369E+02 -.712E+02 -.657E+01 0.375E+02 0.762E+02 0.440E-02 -.746E+00 -.520E+01 0.309E-06 -.129E-04 0.265E-04
0.624E+02 -.138E+02 0.158E+01 -.667E+02 0.115E+02 -.268E+01 0.474E+01 0.213E+01 0.109E+01 -.103E-04 -.200E-04 -.789E-06
-.236E+02 -.838E+02 0.923E+02 0.246E+02 0.895E+02 -.973E+02 -.103E+01 -.586E+01 0.546E+01 0.357E-05 0.760E-05 -.364E-04
-.340E+02 -.781E+02 -.803E+02 0.342E+02 0.822E+02 0.860E+02 -.128E+00 -.450E+01 -.636E+01 -.648E-05 -.295E-04 0.952E-05
-.442E+02 0.147E+02 0.544E+02 0.449E+02 -.150E+02 -.581E+02 -.556E+00 0.246E+00 0.317E+01 0.435E-05 -.892E-05 -.143E-04
-.716E+02 0.310E+02 -.179E+02 0.739E+02 -.322E+02 0.195E+02 -.233E+01 0.965E+00 -.176E+01 0.267E-04 -.538E-05 -.434E-04
0.339E+02 0.462E+02 0.588E+00 -.365E+02 -.475E+02 0.484E+00 0.258E+01 0.143E+01 -.101E+01 0.115E-04 -.149E-04 -.167E-04
0.414E+01 0.525E+00 0.536E+02 -.484E+01 0.182E+01 -.568E+02 0.568E+00 -.192E+01 0.268E+01 0.182E-04 -.217E-04 0.648E-05
0.309E+02 -.314E+01 -.302E+02 -.328E+02 0.478E+01 0.305E+02 0.213E+01 -.194E+01 -.471E+00 -.659E-04 0.226E-04 -.566E-04
0.162E+02 0.590E+02 -.244E+02 -.173E+02 -.620E+02 0.246E+02 0.121E+01 0.284E+01 -.372E+00 -.336E-04 -.474E-04 -.614E-04
-.265E+02 -.532E+02 -.584E+02 0.272E+02 0.588E+02 0.600E+02 -.911E+00 -.639E+01 -.181E+01 0.349E-04 0.175E-03 0.229E-04
-.776E+02 0.545E+02 -.474E+02 0.823E+02 -.576E+02 0.487E+02 -.542E+01 0.351E+01 -.170E+01 0.158E-03 -.939E-04 0.130E-04
-.705E+02 0.112E+02 0.661E+02 0.758E+02 -.959E+01 -.711E+02 -.514E+01 -.163E+01 0.490E+01 -.950E-04 -.115E-04 0.859E-04
-.345E+02 0.850E+02 -.310E+02 0.364E+02 -.907E+02 0.353E+02 -.184E+01 0.561E+01 -.421E+01 -.479E-04 0.111E-03 -.756E-04
-----------------------------------------------------------------------------------------------
0.279E+02 -.542E+02 -.288E+02 -.597E-12 -.313E-12 0.355E-12 -.279E+02 0.542E+02 0.288E+02 0.358E-03 -.512E-03 -.171E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.76129 10.49788 5.15911 0.055041 -0.092989 -0.020951
8.35984 7.88088 4.45251 -0.027611 0.013668 0.004470
4.45769 9.07284 3.68593 -0.045214 0.036016 -0.059893
19.62989 12.88938 7.03175 -0.097056 1.179799 0.015575
17.05704 11.58991 7.93504 -1.207378 2.529964 -1.001850
17.56989 15.51378 6.99529 0.154328 -0.103533 0.187436
8.35962 9.75110 4.53846 -0.520124 -0.212638 -0.279177
5.38830 10.67090 3.95612 -0.199880 0.185658 -0.041567
10.94231 10.66920 5.63568 0.328879 0.266508 0.524574
13.30750 9.33679 5.11875 -0.392588 0.306182 -0.797405
11.50994 8.31401 7.50751 -0.358581 0.489362 0.957297
18.35832 11.60167 6.56982 -0.843529 -0.084951 0.357627
19.14201 14.59130 6.33432 -0.342547 0.957472 -0.403306
18.82989 8.45881 6.23568 0.149583 0.172501 0.964173
16.76656 6.48035 5.18300 0.915748 -0.255737 1.083237
16.67824 7.34499 8.14153 -0.545820 0.548004 -0.292493
8.77187 10.35286 3.05021 -0.124316 0.038451 0.099457
9.39924 10.27018 5.69706 -1.249743 -0.335164 0.411548
6.13223 11.22464 2.55739 0.075099 -0.154790 0.214385
4.32263 11.88110 4.39402 0.111843 -0.037462 -0.168137
17.53435 11.84297 5.13090 -0.009298 -0.866593 1.213050
18.86435 10.06201 6.68351 0.404027 -1.063535 -0.647552
18.89556 14.37345 4.68546 0.285541 -0.042808 -0.070760
20.43165 15.67805 6.47043 -0.370169 -0.003788 0.626509
11.86856 9.27024 6.11127 0.595280 0.158148 -0.604687
10.70709 9.13612 8.83268 0.090929 -0.152341 -0.509122
13.16854 11.06816 4.49788 -0.938224 1.226071 1.400421
17.40043 7.50672 6.54777 -0.442910 -0.458158 -0.869504
17.73818 7.71533 9.40708 1.511529 0.491902 1.201184
17.81591 5.20148 4.61178 -0.531851 0.526946 0.178688
6.45235 9.92652 6.04740 -0.108723 -0.024697 0.038117
7.05657 11.49815 5.51731 -0.068782 0.045225 -0.014055
8.03437 10.81936 2.59737 0.086073 -0.060762 0.079032
8.19945 7.41620 5.43838 -0.000437 0.030149 -0.040060
9.31337 7.49936 4.05118 -0.050933 0.062620 0.022361
7.55818 7.54107 3.77385 0.074498 -0.008514 0.051792
3.66233 9.20274 2.93836 -0.055798 -0.047897 -0.038904
3.99208 8.73622 4.62399 -0.041089 -0.028274 0.032591
5.11899 8.26519 3.34016 0.023079 0.016149 -0.017538
5.56856 11.65367 1.90248 -0.152751 0.140083 -0.210409
3.48241 11.59870 4.77627 -0.212051 -0.013631 0.083343
11.32554 11.09521 4.25693 -1.969203 -0.432832 -0.193225
11.17377 11.84994 6.58290 -0.073915 -0.325619 -0.251529
14.48652 9.04363 5.99534 0.101753 0.261946 -0.142452
13.48830 8.28421 3.87505 -0.459404 1.207489 1.228482
10.57620 7.28071 7.10357 -0.472179 -0.623399 -0.148586
12.72799 7.73366 8.11801 0.276792 -0.018199 -0.160847
9.76531 9.49033 8.70402 -0.260953 -0.083357 -0.154361
11.17109 9.74922 9.49135 0.415633 0.030692 0.054814
14.05585 11.44356 4.75399 1.721158 0.911025 0.008211
12.34362 11.86350 4.95562 3.829211 -2.779092 -1.394436
19.38053 12.97347 8.09904 0.039101 0.066589 0.305022
20.74336 12.87513 7.03526 -0.472441 -0.476185 -0.568936
17.88438 12.45980 4.49888 0.556103 0.937557 -0.751294
17.28807 12.07723 8.91622 -0.144110 -0.177439 -0.684461
16.88266 10.55545 8.09001 -0.607126 -1.200373 0.352835
16.10591 12.08256 7.44464 1.343114 -0.844650 1.193938
17.50662 16.53397 6.55682 0.288214 -0.304350 -0.019342
17.58616 15.66594 8.09260 0.073480 -0.100902 -0.124286
16.58834 15.05309 6.76512 0.388434 -0.213672 -0.019484
19.02395 15.10138 4.04564 -0.023591 -0.199816 0.467458
20.42120 16.23309 7.28576 0.029688 -0.371589 -0.634208
19.07369 8.33081 4.79678 0.131356 -0.022491 -0.510526
19.96607 7.96087 7.06581 0.036623 -0.211108 -0.173894
15.53347 5.81564 5.68944 -0.019783 0.101537 0.063327
16.52921 7.31661 4.02212 -0.132426 0.421825 -0.535915
15.57208 8.36389 8.36359 0.211200 -0.303331 -0.218113
16.12308 5.97354 8.29294 0.062029 -0.109442 -0.078066
17.88579 8.70803 9.67636 -0.208420 -0.836434 -0.218446
18.58787 7.17130 9.65870 -0.786633 0.388738 -0.327561
18.54172 5.43113 3.94287 0.160890 -0.015152 -0.077400
18.08439 4.42485 5.20702 0.041334 -0.050580 0.053786
-----------------------------------------------------------------------------------
total drift: -0.004707 -0.006196 0.028317
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -379.5428124524 eV
energy without entropy= -379.5981788467 energy(sigma->0) = -379.56126792
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.673 1.509 0.013 2.195
2 0.671 1.501 0.017 2.189
3 0.672 1.507 0.017 2.196
4 0.672 1.476 0.013 2.161
5 0.670 1.484 0.016 2.170
6 0.669 1.473 0.017 2.158
7 0.671 0.971 0.339 1.981
8 0.674 0.968 0.321 1.963
9 0.687 0.994 0.310 1.991
10 0.676 0.908 0.197 1.782
11 0.681 0.990 0.239 1.909
12 0.665 0.957 0.338 1.959
13 0.668 0.913 0.290 1.871
14 0.673 0.957 0.267 1.896
15 0.680 0.962 0.215 1.857
16 0.679 0.986 0.246 1.911
17 1.244 2.946 0.010 4.200
18 1.243 2.993 0.007 4.243
19 1.242 2.955 0.010 4.207
20 1.246 2.944 0.011 4.200
21 1.243 2.957 0.011 4.210
22 1.237 2.977 0.005 4.218
23 1.239 2.948 0.009 4.196
24 1.248 2.921 0.010 4.179
25 0.972 2.207 0.006 3.186
26 0.965 2.225 0.014 3.204
27 0.999 2.098 0.014 3.111
28 0.974 2.169 0.006 3.148
29 0.960 2.230 0.013 3.203
30 0.963 2.229 0.014 3.206
31 0.160 0.002 0.000 0.162
32 0.159 0.002 0.000 0.161
33 0.147 0.006 0.000 0.153
34 0.161 0.002 0.000 0.164
35 0.160 0.002 0.000 0.163
36 0.161 0.002 0.000 0.164
37 0.162 0.002 0.000 0.164
38 0.162 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.156 0.006 0.000 0.162
41 0.156 0.006 0.000 0.163
42 0.152 0.001 0.000 0.153
43 0.148 0.001 0.000 0.148
44 0.150 0.001 0.000 0.150
45 0.136 0.000 0.000 0.136
46 0.158 0.001 0.000 0.158
47 0.152 0.001 0.000 0.153
48 0.162 0.004 0.000 0.167
49 0.162 0.004 0.000 0.167
50 0.170 0.004 0.000 0.175
51 0.121 0.002 0.000 0.123
52 0.161 0.002 0.000 0.163
53 0.155 0.002 0.000 0.157
54 0.158 0.007 0.000 0.165
55 0.158 0.002 0.000 0.160
56 0.170 0.003 0.000 0.173
57 0.148 0.002 0.000 0.150
58 0.159 0.002 0.000 0.161
59 0.161 0.002 0.000 0.163
60 0.160 0.002 0.000 0.162
61 0.151 0.006 0.000 0.157
62 0.150 0.005 0.000 0.156
63 0.155 0.001 0.000 0.156
64 0.153 0.001 0.000 0.153
65 0.151 0.001 0.000 0.152
66 0.156 0.001 0.000 0.156
67 0.149 0.001 0.000 0.150
68 0.152 0.001 0.000 0.153
69 0.155 0.004 0.000 0.159
70 0.155 0.004 0.000 0.159
71 0.162 0.004 0.000 0.166
72 0.162 0.004 0.000 0.166
--------------------------------------------------
tot 33.09 55.46 3.00 91.55
total amount of memory used by VASP MPI-rank0 563014. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7982. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 706.672
User time (sec): 630.688
System time (sec): 75.984
Elapsed time (sec): 707.306
Maximum memory used (kb): 1305824.
Average memory used (kb): N/A
Minor page faults: 364825
Major page faults: 0
Voluntary context switches: 13079