./iterations/neb0_image03_iter25_OUTCAR.out output for 43: 3.6A-->1.6A 715(amd-3) Si-CH2H...H2HC-Si two dimer closed (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 02:10:29
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.11 0.73 0.75 0.32
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.353 0.550 0.422- 31 1.10 32 1.10 8 1.86 7 1.88
2 0.366 0.441 0.569- 35 1.10 34 1.10 36 1.10 7 1.87
3 0.457 0.535 0.412- 39 1.10 38 1.10 37 1.10 8 1.87
4 0.589 0.332 0.310- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.525 0.374 0.463- 55 1.10 57 1.10 56 1.10 12 1.87
6 0.512 0.233 0.268- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.334 0.517 0.533- 18 1.65 17 1.65 2 1.87 1 1.88
8 0.408 0.593 0.418- 20 1.66 19 1.68 1 1.86 3 1.87
9 0.229 0.501 0.556- 43 1.49 42 1.49 18 1.64 25 1.75
10 0.173 0.418 0.679- 44 1.49 45 1.49 27 1.73 25 1.75
11 0.225 0.352 0.523- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.584 0.366 0.427- 22 1.65 21 1.66 5 1.87 4 1.88
13 0.573 0.243 0.292- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.651 0.486 0.460- 64 1.49 63 1.49 22 1.65 28 1.73
15 0.642 0.595 0.598- 66 1.49 65 1.49 30 1.72 28 1.76
16 0.611 0.621 0.408- 68 1.49 67 1.50 29 1.72 28 1.75
17 0.337 0.577 0.609- 33 0.98 7 1.65
18 0.281 0.495 0.525- 9 1.64 7 1.65
19 0.410 0.637 0.513- 40 0.97 8 1.68
20 0.409 0.644 0.330- 41 0.97 8 1.66
21 0.613 0.317 0.495- 54 0.98 12 1.66
22 0.607 0.441 0.432- 14 1.65 12 1.65
23 0.588 0.205 0.386- 61 0.97 13 1.68
24 0.603 0.206 0.212- 62 0.97 13 1.67
25 0.209 0.422 0.587- 9 1.75 10 1.75 11 1.76
26 0.226 0.365 0.410- 48 1.02 49 1.02 11 1.72
27 0.126 0.466 0.672- 50 1.02 51 1.02 10 1.73
28 0.635 0.567 0.487- 14 1.73 16 1.75 15 1.76
29 0.622 0.601 0.299- 70 1.02 69 1.02 16 1.72
30 0.694 0.614 0.634- 71 1.02 72 1.02 15 1.72
31 0.353 0.510 0.372- 1 1.10
32 0.328 0.587 0.400- 1 1.10
33 0.361 0.610 0.595- 17 0.98
34 0.362 0.400 0.520- 2 1.10
35 0.353 0.423 0.633- 2 1.10
36 0.401 0.452 0.577- 2 1.10
37 0.489 0.562 0.411- 3 1.10
38 0.456 0.504 0.351- 3 1.10
39 0.458 0.501 0.469- 3 1.10
40 0.435 0.666 0.523- 19 0.97
41 0.437 0.652 0.301- 20 0.97
42 0.223 0.547 0.634- 9 1.49
43 0.203 0.527 0.478- 9 1.49
44 0.160 0.346 0.687- 10 1.49
45 0.196 0.442 0.761- 10 1.49
46 0.271 0.330 0.548- 11 1.49
47 0.191 0.299 0.544- 11 1.49
48 0.252 0.389 0.382- 26 1.02
49 0.197 0.375 0.376- 26 1.02
50 0.125 0.514 0.696- 27 1.02
51 0.103 0.460 0.622- 27 1.02
52 0.570 0.364 0.264- 4 1.10
53 0.624 0.338 0.290- 4 1.10
54 0.611 0.270 0.477- 21 0.98
55 0.506 0.407 0.419- 5 1.10
56 0.524 0.396 0.531- 5 1.10
57 0.508 0.326 0.466- 5 1.10
58 0.503 0.180 0.264- 6 1.10
59 0.503 0.257 0.205- 6 1.10
60 0.492 0.256 0.321- 6 1.10
61 0.591 0.156 0.384- 23 0.97
62 0.590 0.202 0.153- 24 0.97
63 0.673 0.457 0.541- 14 1.49
64 0.682 0.485 0.384- 14 1.49
65 0.614 0.657 0.604- 15 1.49
66 0.625 0.542 0.659- 15 1.49
67 0.561 0.620 0.416- 16 1.50
68 0.628 0.689 0.426- 16 1.49
69 0.606 0.563 0.269- 29 1.02
70 0.654 0.605 0.275- 29 1.02
71 0.716 0.577 0.652- 30 1.02
72 0.711 0.653 0.607- 30 1.02
LATTYP: Found a simple orthorhombic cell.
ALAT = 15.0000000000
B/A-ratio = 1.3333333333
C/A-ratio = 2.0000000000
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, -15.0000000000)
A2 = ( 0.0000000000, 20.0000000000, 0.0000000000)
A3 = ( 30.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 9000.0000
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
position of ions in fractional coordinates (direct lattice)
0.352984420 0.550224630 0.422170370
0.365558170 0.441225770 0.568673350
0.457218390 0.534937180 0.411658120
0.589008770 0.332402280 0.309704910
0.525017300 0.374489880 0.463363800
0.512133860 0.232708060 0.268168850
0.333953700 0.517217910 0.533259830
0.408177170 0.592511300 0.417933490
0.228715740 0.500857070 0.555862490
0.173002370 0.417863270 0.679124410
0.224602860 0.352148690 0.523325350
0.584267080 0.365901470 0.426738870
0.573024620 0.243340090 0.291697140
0.650611990 0.485806450 0.460347880
0.641535350 0.594561520 0.597702050
0.611134490 0.620538500 0.408394380
0.337206140 0.577497810 0.608517830
0.280988890 0.495328570 0.525228970
0.409839910 0.636712410 0.513181760
0.408500680 0.643519240 0.330243700
0.612975470 0.316898650 0.494729720
0.606836680 0.440967990 0.431693380
0.588155300 0.204729650 0.386085110
0.602698130 0.206235860 0.211892930
0.209048210 0.422141870 0.587318070
0.225822880 0.364689340 0.409771970
0.125501830 0.466210490 0.672034330
0.635071820 0.566856850 0.487418400
0.622309630 0.601166020 0.298904500
0.694384910 0.614422470 0.634387570
0.352559080 0.509776500 0.372154310
0.327996900 0.587296160 0.400183630
0.360960070 0.609643830 0.595415880
0.362228570 0.400232110 0.520175870
0.352908740 0.423154030 0.633182870
0.401278770 0.452200800 0.576915390
0.489042150 0.562495130 0.410996890
0.455796260 0.504272500 0.350746100
0.458107060 0.500814040 0.469140710
0.435025260 0.666155660 0.523374210
0.436839410 0.652096470 0.301405550
0.222923120 0.546502560 0.633886850
0.203185160 0.527422730 0.478153110
0.160135370 0.346151130 0.687337020
0.196058340 0.442184470 0.761002700
0.270528270 0.330416860 0.548191360
0.191480750 0.298714920 0.543648570
0.252288300 0.388516770 0.381764100
0.197342520 0.375244530 0.375705430
0.125315360 0.513802150 0.695721810
0.102816750 0.460203180 0.622280150
0.569597880 0.364210820 0.263783130
0.624340340 0.337572930 0.290123330
0.611329750 0.269743500 0.477215290
0.505992720 0.407448630 0.418661710
0.523743750 0.396082250 0.530806330
0.508202210 0.325620170 0.465696780
0.502881740 0.179574610 0.263579480
0.502844260 0.256854090 0.204818250
0.491746950 0.255565290 0.320998620
0.591092510 0.156406000 0.383748530
0.589553450 0.202350400 0.153061940
0.672644130 0.457072110 0.541041400
0.682301270 0.485436130 0.383675660
0.614040990 0.656622210 0.604228980
0.625181970 0.541516260 0.659297620
0.561386870 0.619883780 0.416032140
0.628165230 0.689373260 0.426299650
0.605780570 0.562888430 0.268614420
0.653866920 0.604849150 0.274525080
0.715724770 0.577195610 0.651933330
0.711310700 0.653452960 0.607028570
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)
0.35298442 0.55022463 0.42217037
0.36555817 0.44122577 0.56867335
0.45721839 0.53493718 0.41165812
0.58900877 0.33240228 0.30970491
0.52501730 0.37448988 0.46336380
0.51213386 0.23270806 0.26816885
0.33395370 0.51721791 0.53325983
0.40817717 0.59251130 0.41793349
0.22871574 0.50085707 0.55586249
0.17300237 0.41786327 0.67912441
0.22460286 0.35214869 0.52332535
0.58426708 0.36590147 0.42673887
0.57302462 0.24334009 0.29169714
0.65061199 0.48580645 0.46034788
0.64153535 0.59456152 0.59770205
0.61113449 0.62053850 0.40839438
0.33720614 0.57749781 0.60851783
0.28098889 0.49532857 0.52522897
0.40983991 0.63671241 0.51318176
0.40850068 0.64351924 0.33024370
0.61297547 0.31689865 0.49472972
0.60683668 0.44096799 0.43169338
0.58815530 0.20472965 0.38608511
0.60269813 0.20623586 0.21189293
0.20904821 0.42214187 0.58731807
0.22582288 0.36468934 0.40977197
0.12550183 0.46621049 0.67203433
0.63507182 0.56685685 0.48741840
0.62230963 0.60116602 0.29890450
0.69438491 0.61442247 0.63438757
0.35255908 0.50977650 0.37215431
0.32799690 0.58729616 0.40018363
0.36096007 0.60964383 0.59541588
0.36222857 0.40023211 0.52017587
0.35290874 0.42315403 0.63318287
0.40127877 0.45220080 0.57691539
0.48904215 0.56249513 0.41099689
0.45579626 0.50427250 0.35074610
0.45810706 0.50081404 0.46914071
0.43502526 0.66615566 0.52337421
0.43683941 0.65209647 0.30140555
0.22292312 0.54650256 0.63388685
0.20318516 0.52742273 0.47815311
0.16013537 0.34615113 0.68733702
0.19605834 0.44218447 0.76100270
0.27052827 0.33041686 0.54819136
0.19148075 0.29871492 0.54364857
0.25228830 0.38851677 0.38176410
0.19734252 0.37524453 0.37570543
0.12531536 0.51380215 0.69572181
0.10281675 0.46020318 0.62228015
0.56959788 0.36421082 0.26378313
0.62434034 0.33757293 0.29012333
0.61132975 0.26974350 0.47721529
0.50599272 0.40744863 0.41866171
0.52374375 0.39608225 0.53080633
0.50820221 0.32562017 0.46569678
0.50288174 0.17957461 0.26357948
0.50284426 0.25685409 0.20481825
0.49174695 0.25556529 0.32099862
0.59109251 0.15640600 0.38374853
0.58955345 0.20235040 0.15306194
0.67264413 0.45707211 0.54104140
0.68230127 0.48543613 0.38367566
0.61404099 0.65662221 0.60422898
0.62518197 0.54151626 0.65929762
0.56138687 0.61988378 0.41603214
0.62816523 0.68937326 0.42629965
0.60578057 0.56288843 0.26861442
0.65386692 0.60484915 0.27452508
0.71572477 0.57719561 0.65193333
0.71131070 0.65345296 0.60702857
position of ions in cartesian coordinates (Angst):
10.58953260 11.00449260 6.33255555
10.96674510 8.82451540 8.53010025
13.71655170 10.69874360 6.17487180
17.67026310 6.64804560 4.64557365
15.75051900 7.48979760 6.95045700
15.36401580 4.65416120 4.02253275
10.01861100 10.34435820 7.99889745
12.24531510 11.85022600 6.26900235
6.86147220 10.01714140 8.33793735
5.19007110 8.35726540 10.18686615
6.73808580 7.04297380 7.84988025
17.52801240 7.31802940 6.40108305
17.19073860 4.86680180 4.37545710
19.51835970 9.71612900 6.90521820
19.24606050 11.89123040 8.96553075
18.33403470 12.41077000 6.12591570
10.11618420 11.54995620 9.12776745
8.42966670 9.90657140 7.87843455
12.29519730 12.73424820 7.69772640
12.25502040 12.87038480 4.95365550
18.38926410 6.33797300 7.42094580
18.20510040 8.81935980 6.47540070
17.64465900 4.09459300 5.79127665
18.08094390 4.12471720 3.17839395
6.27144630 8.44283740 8.80977105
6.77468640 7.29378680 6.14657955
3.76505490 9.32420980 10.08051495
19.05215460 11.33713700 7.31127600
18.66928890 12.02332040 4.48356750
20.83154730 12.28844940 9.51581355
10.57677240 10.19553000 5.58231465
9.83990700 11.74592320 6.00275445
10.82880210 12.19287660 8.93123820
10.86685710 8.00464220 7.80263805
10.58726220 8.46308060 9.49774305
12.03836310 9.04401600 8.65373085
14.67126450 11.24990260 6.16495335
13.67388780 10.08545000 5.26119150
13.74321180 10.01628080 7.03711065
13.05075780 13.32311320 7.85061315
13.10518230 13.04192940 4.52108325
6.68769360 10.93005120 9.50830275
6.09555480 10.54845460 7.17229665
4.80406110 6.92302260 10.31005530
5.88175020 8.84368940 11.41504050
8.11584810 6.60833720 8.22287040
5.74442250 5.97429840 8.15472855
7.56864900 7.77033540 5.72646150
5.92027560 7.50489060 5.63558145
3.75946080 10.27604300 10.43582715
3.08450250 9.20406360 9.33420225
17.08793640 7.28421640 3.95674695
18.73021020 6.75145860 4.35184995
18.33989250 5.39487000 7.15822935
15.17978160 8.14897260 6.27992565
15.71231250 7.92164500 7.96209495
15.24606630 6.51240340 6.98545170
15.08645220 3.59149220 3.95369220
15.08532780 5.13708180 3.07227375
14.75240850 5.11130580 4.81497930
17.73277530 3.12812000 5.75622795
17.68660350 4.04700800 2.29592910
20.17932390 9.14144220 8.11562100
20.46903810 9.70872260 5.75513490
18.42122970 13.13244420 9.06343470
18.75545910 10.83032520 9.88946430
16.84160610 12.39767560 6.24048210
18.84495690 13.78746520 6.39449475
18.17341710 11.25776860 4.02921630
19.61600760 12.09698300 4.11787620
21.47174310 11.54391220 9.77899995
21.33932100 13.06905920 9.10542855
--------------------------------------------------------------------------------------------------------
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 1508470. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7992. kBytes
fftplans : 324100. kBytes
grid : 807441. kBytes
one-center: 221. kBytes
wavefun : 338716. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 97 NGY = 65 NGZ = 49
(NGX =300 NGY =196 NGZ =160)
gives a total of 308945 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 184.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2397
Maximum index for augmentation-charges 4256 (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 : 306
total energy-change (2. order) : 0.1618500E+04 (-0.4227580E+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 = 14650.67815310
-Hartree energ DENC = -20168.98445301
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.68966570
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.02694895
eigenvalues EBANDS = -932.70634746
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1618.50002156 eV
energy without entropy = 1618.52697051 energy(sigma->0) = 1618.50900455
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.1320870E+04 (-0.1243618E+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 = 14650.67815310
-Hartree energ DENC = -20168.98445301
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.68966570
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05063946
eigenvalues EBANDS = -2253.65427090
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 297.62968653 eV
energy without entropy = 297.57904707 energy(sigma->0) = 297.61280671
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) :-0.6603676E+03 (-0.6572372E+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 = 14650.67815310
-Hartree energ DENC = -20168.98445301
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.68966570
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02257852
eigenvalues EBANDS = -2913.99378813
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -362.73789163 eV
energy without entropy = -362.76047016 energy(sigma->0) = -362.74541781
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.7091333E+02 (-0.7065578E+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 = 14650.67815310
-Hartree energ DENC = -20168.98445301
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.68966570
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03039215
eigenvalues EBANDS = -2984.91492995
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.65121983 eV
energy without entropy = -433.68161198 energy(sigma->0) = -433.66135055
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.1508870E+01 (-0.1506725E+01)
number of electron 183.9999963 magnetization
augmentation part 8.2958888 magnetization
Broyden mixing:
rms(total) = 0.42669E+01 rms(broyden)= 0.42643E+01
rms(prec ) = 0.44272E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.67815310
-Hartree energ DENC = -20168.98445301
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.68966570
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03056924
eigenvalues EBANDS = -2986.42397690
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.16008969 eV
energy without entropy = -435.19065893 energy(sigma->0) = -435.17027944
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.4605693E+02 (-0.1507381E+02)
number of electron 183.9999964 magnetization
augmentation part 6.3955434 magnetization
Broyden mixing:
rms(total) = 0.20827E+01 rms(broyden)= 0.20819E+01
rms(prec ) = 0.21206E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1489
1.1489
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.67815310
-Hartree energ DENC = -20595.80595592
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.03998236
PAW double counting = 10128.37834493 -9982.89920582
entropy T*S EENTRO = 0.04308685
eigenvalues EBANDS = -2533.77926872
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.10315763 eV
energy without entropy = -389.14624447 energy(sigma->0) = -389.11751991
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.3505160E+01 (-0.1239659E+01)
number of electron 183.9999963 magnetization
augmentation part 6.1019837 magnetization
Broyden mixing:
rms(total) = 0.10434E+01 rms(broyden)= 0.10431E+01
rms(prec ) = 0.10686E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2880
1.2880 1.2880
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.67815310
-Hartree energ DENC = -20735.74458626
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.24319731
PAW double counting = 15031.71310406 -14886.95054576
entropy T*S EENTRO = 0.04447558
eigenvalues EBANDS = -2397.82350152
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.59799790 eV
energy without entropy = -385.64247348 energy(sigma->0) = -385.61282309
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.1439129E+01 (-0.2697437E+00)
number of electron 183.9999963 magnetization
augmentation part 6.1982491 magnetization
Broyden mixing:
rms(total) = 0.43344E+00 rms(broyden)= 0.43336E+00
rms(prec ) = 0.45204E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4630
2.2486 1.0702 1.0702
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.67815310
-Hartree energ DENC = -20806.32869894
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.23998176
PAW double counting = 17258.64754575 -17114.09407791
entropy T*S EENTRO = 0.02715130
eigenvalues EBANDS = -2329.57062909
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.15886844 eV
energy without entropy = -384.18601974 energy(sigma->0) = -384.16791887
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.5599201E+00 (-0.8162802E-01)
number of electron 183.9999963 magnetization
augmentation part 6.1701796 magnetization
Broyden mixing:
rms(total) = 0.11673E+00 rms(broyden)= 0.11654E+00
rms(prec ) = 0.13743E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3442
2.2925 1.1332 0.9757 0.9757
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.67815310
-Hartree energ DENC = -20885.64350947
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.36500218
PAW double counting = 18913.11268753 -18768.85585396
entropy T*S EENTRO = 0.02816711
eigenvalues EBANDS = -2253.52530038
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.59894830 eV
energy without entropy = -383.62711541 energy(sigma->0) = -383.60833734
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.5927598E-01 (-0.4066499E-01)
number of electron 183.9999964 magnetization
augmentation part 6.1595094 magnetization
Broyden mixing:
rms(total) = 0.81753E-01 rms(broyden)= 0.81576E-01
rms(prec ) = 0.97510E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2460
2.2613 1.3257 1.0118 1.0118 0.6192
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.67815310
-Hartree energ DENC = -20904.43471094
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.93860877
PAW double counting = 19012.69617961 -18868.40941770
entropy T*S EENTRO = 0.03095708
eigenvalues EBANDS = -2235.28114783
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53967232 eV
energy without entropy = -383.57062940 energy(sigma->0) = -383.54999134
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.2828413E-01 (-0.3206521E-02)
number of electron 183.9999964 magnetization
augmentation part 6.1562603 magnetization
Broyden mixing:
rms(total) = 0.72340E-01 rms(broyden)= 0.72281E-01
rms(prec ) = 0.86941E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2645
2.2240 1.4955 0.9594 0.9594 0.9742 0.9742
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.67815310
-Hartree energ DENC = -20916.04563045
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.17832055
PAW double counting = 19013.35666701 -18869.02413509
entropy T*S EENTRO = 0.04368883
eigenvalues EBANDS = -2223.94015774
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51138818 eV
energy without entropy = -383.55507702 energy(sigma->0) = -383.52595113
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 404
total energy-change (2. order) : 0.2276871E-02 (-0.3533657E-01)
number of electron 183.9999963 magnetization
augmentation part 6.1535520 magnetization
Broyden mixing:
rms(total) = 0.10335E+00 rms(broyden)= 0.10299E+00
rms(prec ) = 0.11865E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2794
2.3120 2.3120 1.1352 1.1352 0.9083 0.5764 0.5764
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.67815310
-Hartree energ DENC = -20931.11755432
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.46815649
PAW double counting = 19007.31615970 -18862.93838165
entropy T*S EENTRO = 0.04033522
eigenvalues EBANDS = -2209.19768545
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50911131 eV
energy without entropy = -383.54944653 energy(sigma->0) = -383.52255639
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.2140679E-01 (-0.2191873E-01)
number of electron 183.9999963 magnetization
augmentation part 6.1544810 magnetization
Broyden mixing:
rms(total) = 0.93908E-01 rms(broyden)= 0.93481E-01
rms(prec ) = 0.10387E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1606
2.2968 2.2968 1.1748 1.1748 1.0076 0.5318 0.5318 0.2705
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.67815310
-Hartree energ DENC = -20945.98530127
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.72323576
PAW double counting = 18989.45486546 -18845.02127201
entropy T*S EENTRO = 0.04283592
eigenvalues EBANDS = -2194.62192709
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48770452 eV
energy without entropy = -383.53054044 energy(sigma->0) = -383.50198316
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 364
total energy-change (2. order) : 0.9677548E-02 (-0.3683087E-02)
number of electron 183.9999963 magnetization
augmentation part 6.1538891 magnetization
Broyden mixing:
rms(total) = 0.42444E-01 rms(broyden)= 0.42279E-01
rms(prec ) = 0.50795E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2106
2.6822 2.6822 1.0823 1.0823 0.9381 0.9381 0.6075 0.6075 0.2748
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.67815310
-Hartree energ DENC = -20948.87073368
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.77953062
PAW double counting = 18993.42840199 -18848.99293355
entropy T*S EENTRO = 0.03946261
eigenvalues EBANDS = -2191.78161366
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47802698 eV
energy without entropy = -383.51748959 energy(sigma->0) = -383.49118118
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.3219622E-02 (-0.1524838E-02)
number of electron 183.9999963 magnetization
augmentation part 6.1516186 magnetization
Broyden mixing:
rms(total) = 0.25301E-01 rms(broyden)= 0.25149E-01
rms(prec ) = 0.32101E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1938
2.7351 2.7351 1.0559 1.0559 1.0601 1.0601 0.7355 0.6194 0.6194 0.2610
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.67815310
-Hartree energ DENC = -20960.48351737
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.95514959
PAW double counting = 18969.71751890 -18825.25672110
entropy T*S EENTRO = 0.04025287
eigenvalues EBANDS = -2180.37378818
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48124660 eV
energy without entropy = -383.52149947 energy(sigma->0) = -383.49466422
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.6537241E-02 (-0.6812804E-03)
number of electron 183.9999963 magnetization
augmentation part 6.1495216 magnetization
Broyden mixing:
rms(total) = 0.25990E-01 rms(broyden)= 0.25983E-01
rms(prec ) = 0.31598E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2257
3.2441 2.5596 1.3129 1.3129 1.0427 1.0427 0.9510 0.5992 0.5992 0.5517
0.2670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.67815310
-Hartree energ DENC = -20965.04446451
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.00491261
PAW double counting = 18962.20959656 -18817.74785483
entropy T*S EENTRO = 0.04000908
eigenvalues EBANDS = -2175.86984146
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48778384 eV
energy without entropy = -383.52779292 energy(sigma->0) = -383.50112020
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1041396E-01 (-0.1346236E-02)
number of electron 183.9999964 magnetization
augmentation part 6.1496755 magnetization
Broyden mixing:
rms(total) = 0.14971E-01 rms(broyden)= 0.14846E-01
rms(prec ) = 0.19032E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2815
3.7479 2.4672 1.6846 1.2276 1.2276 1.0661 1.0661 0.9120 0.5980 0.5980
0.5160 0.2666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.67815310
-Hartree energ DENC = -20972.57537642
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.07331254
PAW double counting = 18947.85988973 -18803.39113595
entropy T*S EENTRO = 0.04037538
eigenvalues EBANDS = -2168.42512177
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49819780 eV
energy without entropy = -383.53857318 energy(sigma->0) = -383.51165626
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1180041E-01 (-0.3101181E-03)
number of electron 183.9999964 magnetization
augmentation part 6.1493754 magnetization
Broyden mixing:
rms(total) = 0.11730E-01 rms(broyden)= 0.11656E-01
rms(prec ) = 0.14056E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3442
4.3946 2.4699 2.1158 1.3099 1.3099 1.0747 1.0747 0.8716 0.8716 0.5990
0.5990 0.5179 0.2665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.67815310
-Hartree energ DENC = -20979.31024129
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12603365
PAW double counting = 18939.89924720 -18795.42865757
entropy T*S EENTRO = 0.03927907
eigenvalues EBANDS = -2161.75551796
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50999821 eV
energy without entropy = -383.54927728 energy(sigma->0) = -383.52309124
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.9356726E-02 (-0.1417367E-03)
number of electron 183.9999964 magnetization
augmentation part 6.1495627 magnetization
Broyden mixing:
rms(total) = 0.93837E-02 rms(broyden)= 0.93682E-02
rms(prec ) = 0.10746E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3782
5.0164 2.3735 2.3735 1.3110 1.3110 1.1897 0.9900 0.9900 0.9015 0.8506
0.6024 0.6024 0.5169 0.2665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.67815310
-Hartree energ DENC = -20983.30680898
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14154807
PAW double counting = 18935.22447321 -18790.75310366
entropy T*S EENTRO = 0.03988640
eigenvalues EBANDS = -2157.78520868
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51935494 eV
energy without entropy = -383.55924134 energy(sigma->0) = -383.53265041
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) :-0.5703604E-02 (-0.1086073E-03)
number of electron 183.9999964 magnetization
augmentation part 6.1490505 magnetization
Broyden mixing:
rms(total) = 0.40326E-02 rms(broyden)= 0.40032E-02
rms(prec ) = 0.50524E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4605
5.6894 2.5186 2.5186 1.6657 1.6657 1.0405 1.0357 1.0357 0.9904 0.9904
0.7747 0.6019 0.6019 0.5113 0.2665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.67815310
-Hartree energ DENC = -20985.25491952
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14833426
PAW double counting = 18937.02503122 -18792.55312892
entropy T*S EENTRO = 0.03947270
eigenvalues EBANDS = -2155.84970697
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52505854 eV
energy without entropy = -383.56453125 energy(sigma->0) = -383.53821611
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.5969880E-02 (-0.4413276E-04)
number of electron 183.9999964 magnetization
augmentation part 6.1488078 magnetization
Broyden mixing:
rms(total) = 0.29327E-02 rms(broyden)= 0.29295E-02
rms(prec ) = 0.35708E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5040
6.4546 2.9836 2.4247 1.6649 1.6649 1.0113 1.0113 1.1693 1.0749 1.0749
0.6024 0.6024 0.7731 0.7731 0.5115 0.2665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.67815310
-Hartree energ DENC = -20986.50012954
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14627125
PAW double counting = 18940.88012512 -18796.40774031
entropy T*S EENTRO = 0.03943821
eigenvalues EBANDS = -2154.60885186
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53102842 eV
energy without entropy = -383.57046663 energy(sigma->0) = -383.54417449
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.3210330E-02 (-0.1287870E-04)
number of electron 183.9999964 magnetization
augmentation part 6.1487757 magnetization
Broyden mixing:
rms(total) = 0.34213E-02 rms(broyden)= 0.34186E-02
rms(prec ) = 0.39699E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5415
6.8791 3.1413 2.3480 1.7863 1.7863 1.3341 1.1157 1.1157 1.0651 1.0651
0.6019 0.6019 0.8955 0.8955 0.7973 0.5112 0.2665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.67815310
-Hartree energ DENC = -20987.04993385
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14174637
PAW double counting = 18942.19627685 -18797.72389479
entropy T*S EENTRO = 0.03934482
eigenvalues EBANDS = -2154.05763685
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53423875 eV
energy without entropy = -383.57358358 energy(sigma->0) = -383.54735370
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.2546778E-02 (-0.1687127E-04)
number of electron 183.9999964 magnetization
augmentation part 6.1489994 magnetization
Broyden mixing:
rms(total) = 0.14247E-02 rms(broyden)= 0.14013E-02
rms(prec ) = 0.17234E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6239
7.5612 3.9877 2.3031 2.3031 1.5090 1.1348 1.1348 1.2974 1.2974 1.0123
1.0123 0.9786 0.9786 0.6019 0.6019 0.7382 0.5112 0.2665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.67815310
-Hartree energ DENC = -20987.23279458
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13562948
PAW double counting = 18942.44039487 -18797.96728049
entropy T*S EENTRO = 0.03958545
eigenvalues EBANDS = -2153.87217895
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53678553 eV
energy without entropy = -383.57637098 energy(sigma->0) = -383.54998068
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.2099820E-02 (-0.1328123E-04)
number of electron 183.9999964 magnetization
augmentation part 6.1489261 magnetization
Broyden mixing:
rms(total) = 0.13465E-02 rms(broyden)= 0.13443E-02
rms(prec ) = 0.15071E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5967
7.7656 3.9060 2.3807 2.3807 1.4620 1.4620 1.1584 1.1584 1.0861 1.0861
1.0062 1.0062 0.6019 0.6019 0.9380 0.8364 0.7225 0.5112 0.2665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.67815310
-Hartree energ DENC = -20987.38471118
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13172364
PAW double counting = 18944.76745535 -18800.29425561
entropy T*S EENTRO = 0.03957431
eigenvalues EBANDS = -2153.71853055
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53888535 eV
energy without entropy = -383.57845967 energy(sigma->0) = -383.55207679
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.2218176E-03 (-0.1328915E-05)
number of electron 183.9999964 magnetization
augmentation part 6.1489023 magnetization
Broyden mixing:
rms(total) = 0.93726E-03 rms(broyden)= 0.93650E-03
rms(prec ) = 0.10726E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6492
8.0613 4.3434 2.4987 2.4987 1.6926 1.6926 1.0932 1.0932 1.1165 1.1165
1.0182 1.0182 1.0792 0.9669 0.9669 0.6019 0.6019 0.7461 0.5112 0.2665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.67815310
-Hartree energ DENC = -20987.40989169
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13161810
PAW double counting = 18944.37065025 -18799.89730954
entropy T*S EENTRO = 0.03954465
eigenvalues EBANDS = -2153.69357763
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53910717 eV
energy without entropy = -383.57865182 energy(sigma->0) = -383.55228872
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.5565742E-03 (-0.2687225E-05)
number of electron 183.9999964 magnetization
augmentation part 6.1488605 magnetization
Broyden mixing:
rms(total) = 0.68344E-03 rms(broyden)= 0.68200E-03
rms(prec ) = 0.77286E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6920
8.4201 4.9703 2.6349 2.6349 1.8604 1.8604 1.1790 1.1790 0.2665 0.6019
0.6019 1.0680 1.0680 1.1942 1.0468 1.0468 0.9198 0.9198 0.7740 0.7740
0.5112
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.67815310
-Hartree energ DENC = -20987.40893518
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13020540
PAW double counting = 18943.72200047 -18799.24878305
entropy T*S EENTRO = 0.03951496
eigenvalues EBANDS = -2153.69352503
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53966374 eV
energy without entropy = -383.57917870 energy(sigma->0) = -383.55283540
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2284497E-03 (-0.9041698E-06)
number of electron 183.9999964 magnetization
augmentation part 6.1488537 magnetization
Broyden mixing:
rms(total) = 0.33233E-03 rms(broyden)= 0.33086E-03
rms(prec ) = 0.38017E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6703
8.4932 4.9811 2.6815 2.6815 1.8152 1.8152 1.1964 1.1964 1.0221 1.0221
1.1812 1.1231 1.1231 0.9680 0.9680 0.6019 0.6019 0.2665 0.8743 0.8743
0.7487 0.5112
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.67815310
-Hartree energ DENC = -20987.42327662
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13007723
PAW double counting = 18943.34177797 -18798.86858874
entropy T*S EENTRO = 0.03950524
eigenvalues EBANDS = -2153.67924598
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53989219 eV
energy without entropy = -383.57939743 energy(sigma->0) = -383.55306061
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.7286476E-04 (-0.4058674E-06)
number of electron 183.9999964 magnetization
augmentation part 6.1488678 magnetization
Broyden mixing:
rms(total) = 0.32625E-03 rms(broyden)= 0.32454E-03
rms(prec ) = 0.36863E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7253
8.6700 5.4355 2.8808 2.6354 2.0500 2.0500 1.2154 1.2154 1.4510 1.4510
1.0900 1.0900 0.2665 0.6019 0.6019 1.0264 1.0264 0.9127 0.9127 0.9198
0.9198 0.5112 0.7476
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.67815310
-Hartree energ DENC = -20987.42780804
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13009137
PAW double counting = 18943.14387631 -18798.67067816
entropy T*S EENTRO = 0.03949483
eigenvalues EBANDS = -2153.67480007
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53996506 eV
energy without entropy = -383.57945989 energy(sigma->0) = -383.55313000
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 196
total energy-change (2. order) :-0.8663023E-04 (-0.3218367E-06)
number of electron 183.9999964 magnetization
augmentation part 6.1488597 magnetization
Broyden mixing:
rms(total) = 0.19436E-03 rms(broyden)= 0.19398E-03
rms(prec ) = 0.21582E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7376
8.8559 5.6566 3.4067 2.3676 2.3676 1.8639 1.8639 1.1961 1.1961 0.2665
1.0541 1.0541 0.6019 0.6019 1.2206 1.0981 1.0981 0.9463 0.9463 0.5112
0.9519 0.9519 0.8759 0.7502
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.67815310
-Hartree energ DENC = -20987.43046766
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13027896
PAW double counting = 18943.23236784 -18798.75920554
entropy T*S EENTRO = 0.03950373
eigenvalues EBANDS = -2153.67238772
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54005169 eV
energy without entropy = -383.57955542 energy(sigma->0) = -383.55321960
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.2658821E-04 (-0.1302577E-06)
number of electron 183.9999964 magnetization
augmentation part 6.1488627 magnetization
Broyden mixing:
rms(total) = 0.18509E-03 rms(broyden)= 0.18507E-03
rms(prec ) = 0.20430E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7513
8.8824 5.8332 3.5418 2.4179 2.4179 1.9466 1.9466 1.2286 1.2286 1.2835
1.2835 1.1143 1.1143 1.2308 0.2665 0.6019 0.6019 1.0143 1.0143 0.5112
0.9176 0.9176 0.8610 0.8610 0.7452
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.67815310
-Hartree energ DENC = -20987.43153223
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13032053
PAW double counting = 18943.17793814 -18798.70475440
entropy T*S EENTRO = 0.03950214
eigenvalues EBANDS = -2153.67141116
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54007828 eV
energy without entropy = -383.57958042 energy(sigma->0) = -383.55324566
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.1851613E-04 (-0.9590932E-07)
number of electron 183.9999964 magnetization
augmentation part 6.1488638 magnetization
Broyden mixing:
rms(total) = 0.99609E-04 rms(broyden)= 0.99156E-04
rms(prec ) = 0.10985E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7475
8.9068 6.1041 3.8233 2.4588 2.4588 1.8410 1.6479 1.3832 1.3832 1.2193
1.2193 1.3916 0.2665 0.6019 0.6019 1.0886 1.0886 0.5112 1.0629 1.0629
0.9272 0.9272 0.9218 0.9218 0.7470 0.8681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.67815310
-Hartree energ DENC = -20987.42857555
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13030446
PAW double counting = 18943.22368409 -18798.75050974
entropy T*S EENTRO = 0.03950773
eigenvalues EBANDS = -2153.67436649
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54009679 eV
energy without entropy = -383.57960453 energy(sigma->0) = -383.55326604
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.6977611E-05 (-0.3803333E-07)
number of electron 183.9999964 magnetization
augmentation part 6.1488638 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.67815310
-Hartree energ DENC = -20987.42832583
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13030704
PAW double counting = 18943.21826547 -18798.74510914
entropy T*S EENTRO = 0.03950744
eigenvalues EBANDS = -2153.67460744
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54010377 eV
energy without entropy = -383.57961121 energy(sigma->0) = -383.55327292
--------------------------------------------------------------------------------------------------------
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 -57.6070 2 -57.5306 3 -57.9169 4 -57.7049 5 -57.6245
6 -58.0319 7 -93.1782 8 -93.4753 9 -93.2756 10 -92.9931
11 -92.9506 12 -93.2431 13 -93.6009 14 -93.2917 15 -93.0211
16 -93.1662 17 -79.4805 18 -79.9123 19 -80.4096 20 -80.1658
21 -79.5614 22 -79.9254 23 -80.5153 24 -80.2999 25 -72.1582
26 -72.3446 27 -72.4841 28 -72.1491 29 -72.6466 30 -72.3767
31 -41.7108 32 -41.6307 33 -43.5396 34 -41.3416 35 -41.2887
36 -41.3712 37 -41.7105 38 -41.7459 39 -41.6857 40 -44.7617
41 -44.5972 42 -40.0342 43 -39.9315 44 -39.9991 45 -39.9903
46 -39.9058 47 -39.9858 48 -43.0621 49 -43.0707 50 -43.1847
51 -43.1935 52 -41.8305 53 -41.7334 54 -43.6300 55 -41.4592
56 -41.4023 57 -41.4724 58 -41.8188 59 -41.8693 60 -41.8017
61 -44.8222 62 -44.7286 63 -40.0564 64 -40.0184 65 -40.0918
66 -40.0541 67 -40.1306 68 -40.1448 69 -43.3298 70 -43.3275
71 -43.1105 72 -43.1131
E-fermi : -5.3334 XC(G=0): -1.0405 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0760 2.00000
2 -24.9237 2.00000
3 -24.5139 2.00000
4 -24.4209 2.00000
5 -24.2618 2.00000
6 -24.2090 2.00000
7 -23.7326 2.00000
8 -23.6867 2.00000
9 -20.8266 2.00000
10 -20.6706 2.00000
11 -20.5387 2.00000
12 -20.4866 2.00000
13 -19.7981 2.00000
14 -19.7187 2.00000
15 -17.3296 2.00000
16 -17.2253 2.00000
17 -16.8386 2.00000
18 -16.7381 2.00000
19 -16.4370 2.00000
20 -16.3502 2.00000
21 -13.7467 2.00000
22 -13.7330 2.00000
23 -13.4662 2.00000
24 -13.3337 2.00000
25 -13.0152 2.00000
26 -12.9616 2.00000
27 -12.5494 2.00000
28 -12.4184 2.00000
29 -12.4090 2.00000
30 -12.3282 2.00000
31 -11.8241 2.00000
32 -11.7534 2.00000
33 -11.7278 2.00000
34 -11.5998 2.00000
35 -11.5152 2.00000
36 -11.4713 2.00000
37 -10.7247 2.00000
38 -10.6286 2.00000
39 -10.3194 2.00000
40 -10.2304 2.00000
41 -10.0431 2.00000
42 -9.9881 2.00000
43 -9.8867 2.00000
44 -9.8101 2.00000
45 -9.8014 2.00000
46 -9.7809 2.00000
47 -9.7098 2.00000
48 -9.6342 2.00000
49 -9.5544 2.00000
50 -9.4986 2.00000
51 -9.3763 2.00000
52 -9.3374 2.00000
53 -9.2770 2.00000
54 -9.1787 2.00000
55 -9.1689 2.00000
56 -9.1079 2.00000
57 -8.8439 2.00000
58 -8.8077 2.00000
59 -8.7575 2.00000
60 -8.7077 2.00000
61 -8.6331 2.00000
62 -8.4829 2.00000
63 -8.3213 2.00000
64 -8.2555 2.00000
65 -8.2255 2.00000
66 -8.1446 2.00000
67 -8.0332 2.00000
68 -8.0240 2.00000
69 -7.8610 2.00000
70 -7.7918 2.00000
71 -7.7396 2.00000
72 -7.5561 2.00000
73 -7.4853 2.00000
74 -7.3961 2.00000
75 -7.3228 2.00000
76 -7.2446 2.00000
77 -7.2106 2.00000
78 -7.1282 2.00000
79 -7.0865 2.00000
80 -7.0124 2.00000
81 -6.8824 2.00000
82 -6.8443 2.00000
83 -6.7262 2.00000
84 -6.6655 2.00000
85 -6.2634 2.00000
86 -6.2467 2.00000
87 -6.0462 2.00001
88 -6.0319 2.00001
89 -5.8175 2.00328
90 -5.5592 2.06773
91 -5.5177 2.02996
92 -5.4677 1.89901
93 -0.9417 -0.00000
94 -0.7332 -0.00000
95 -0.5474 -0.00000
96 -0.4629 -0.00000
97 -0.2885 -0.00000
98 -0.2750 -0.00000
99 -0.1175 -0.00000
100 -0.0495 -0.00000
101 0.0340 0.00000
102 0.1942 0.00000
103 0.2162 0.00000
104 0.2416 0.00000
105 0.2928 0.00000
106 0.3487 0.00000
107 0.4054 0.00000
108 0.4300 0.00000
109 0.4704 0.00000
110 0.4806 0.00000
111 0.5289 0.00000
112 0.5800 0.00000
113 0.6066 0.00000
114 0.6623 0.00000
115 0.7105 0.00000
116 0.7148 0.00000
117 0.7436 0.00000
118 0.7724 0.00000
119 0.8148 0.00000
120 0.8343 0.00000
121 0.8480 0.00000
122 0.8805 0.00000
123 0.9165 0.00000
124 0.9232 0.00000
125 0.9952 0.00000
126 1.0144 0.00000
127 1.0613 0.00000
128 1.0691 0.00000
129 1.0901 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
10.181 13.539 0.000 -0.003 -0.001 -0.000 0.010 0.004
13.539 18.002 0.000 -0.004 -0.002 -0.001 0.014 0.006
0.000 0.000 -4.317 -0.002 0.003 8.448 0.005 -0.005
-0.003 -0.004 -0.002 -4.313 -0.001 0.005 8.440 0.002
-0.001 -0.002 0.003 -0.001 -4.313 -0.005 0.002 8.441
-0.000 -0.001 8.448 0.005 -0.005 -18.665 -0.009 0.010
0.010 0.014 0.005 8.440 0.002 -0.009 -18.651 -0.004
0.004 0.006 -0.005 0.002 8.441 0.010 -0.004 -18.653
total augmentation occupancy for first ion, spin component: 1
7.265 -3.080 0.017 -0.192 -0.116 0.002 -0.030 -0.018
-3.080 1.331 -0.012 0.154 0.084 -0.001 0.017 0.010
0.017 -0.012 1.593 -0.005 0.003 0.136 0.005 -0.006
-0.192 0.154 -0.005 1.599 -0.006 0.005 0.128 0.002
-0.116 0.084 0.003 -0.006 1.593 -0.006 0.002 0.128
0.002 -0.001 0.136 0.005 -0.006 0.012 0.001 -0.001
-0.030 0.017 0.005 0.128 0.002 0.001 0.011 0.000
-0.018 0.010 -0.006 0.002 0.128 -0.001 0.000 0.011
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 3040.85723 5493.21901 6116.58950 998.07616 1052.83516 -875.95306
Hartree 5122.33525 7517.62940 8347.45702 769.47425 889.36233 -834.20400
E(xc) -724.04822 -723.58562 -724.06580 0.71171 0.40378 0.00960
Local -10144.07639-14973.33898-16468.36834 -1725.25896 -1929.18337 1722.47498
n-local -63.48552 -63.57891 -66.43076 0.24379 0.54801 1.10859
augment 10.07762 9.31635 11.91730 -2.12038 -0.59483 -0.49173
Kinetic 2734.24085 2716.55757 2758.73000 -41.21069 -13.21413 -12.96782
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.3364371 -11.0184447 -11.4083338 -0.0841261 0.1569420 -0.0234325
in kB -2.0181092 -1.9615003 -2.0309082 -0.0149761 0.0279388 -0.0041714
external PRESSURE = -2.0035059 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 9000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.882E+02 0.403E+02 -.647E+02 -.852E+02 -.404E+02 0.638E+02 -.302E+01 0.135E+00 0.830E+00 -.139E-03 -.492E-04 0.783E-04
0.119E+03 0.875E+02 0.717E+02 -.116E+03 -.873E+02 -.708E+02 -.293E+01 -.218E+00 -.835E+00 -.976E-05 0.561E-04 0.758E-04
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0.108E+03 -.186E+03 -.276E+03 -.133E+03 0.185E+03 0.304E+03 0.251E+02 0.152E+01 -.286E+02 -.977E-04 -.197E-03 0.101E-03
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0.128E+03 0.630E+02 -.543E+02 -.128E+03 -.646E+02 0.549E+02 -.268E+00 0.153E+01 -.624E+00 -.398E-03 0.172E-03 0.372E-03
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0.832E+02 0.127E+01 0.624E+02 -.892E+02 0.123E+00 -.660E+02 0.602E+01 -.139E+01 0.365E+01 -.131E-03 0.686E-04 -.785E-05
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0.412E+02 -.194E+02 0.295E+02 -.440E+02 0.227E+02 -.327E+02 0.282E+01 -.324E+01 0.324E+01 -.381E-04 0.268E-05 0.912E-06
0.149E+02 -.950E+01 -.736E+02 -.151E+02 0.116E+02 0.785E+02 0.202E+00 -.211E+01 -.495E+01 -.413E-04 -.139E-04 0.402E-04
0.462E+02 0.605E+02 -.201E+02 -.487E+02 -.652E+02 0.203E+02 0.249E+01 0.474E+01 -.226E+00 -.241E-04 -.102E-04 0.309E-04
0.374E+02 0.753E+02 0.156E+02 -.389E+02 -.805E+02 -.159E+02 0.141E+01 0.519E+01 0.335E+00 0.665E-05 0.250E-04 0.184E-04
0.365E+02 -.807E+01 0.674E+02 -.379E+02 0.104E+02 -.720E+02 0.142E+01 -.233E+01 0.459E+01 -.997E-05 0.252E-04 0.305E-05
0.585E+02 0.244E+01 -.244E+02 -.616E+02 -.223E+00 0.283E+02 0.304E+01 -.222E+01 -.387E+01 -.462E-05 0.154E-04 0.169E-04
-.220E+02 0.126E+03 -.137E+02 0.229E+02 -.134E+03 0.136E+02 -.840E+00 0.824E+01 0.101E+00 -.161E-04 0.333E-04 0.382E-04
0.161E+02 0.295E+02 0.111E+03 -.193E+02 -.303E+02 -.118E+03 0.315E+01 0.787E+00 0.763E+01 -.347E-04 0.788E-05 -.233E-04
-.562E+02 0.216E+02 -.397E+02 0.576E+02 -.228E+02 0.422E+02 -.136E+01 0.125E+01 -.248E+01 0.610E-05 -.911E-04 -.437E-05
-.689E+02 0.218E+01 0.334E+02 0.708E+02 -.220E+01 -.358E+02 -.197E+01 0.183E-01 0.237E+01 0.168E-04 -.311E-04 -.464E-04
0.115E+02 -.509E+02 -.263E+02 -.132E+02 0.534E+02 0.266E+02 0.169E+01 -.255E+01 -.267E+00 -.115E-03 0.389E-04 -.917E-05
0.194E+01 0.145E+02 -.518E+02 -.298E+01 -.167E+02 0.537E+02 0.103E+01 0.219E+01 -.194E+01 -.104E-03 -.671E-04 0.347E-04
0.254E+02 -.327E+02 0.128E+01 -.284E+02 0.327E+02 -.104E+01 0.299E+01 0.101E-01 -.240E+00 -.637E-04 0.166E-04 -.381E-04
-.229E+02 -.640E+02 0.723E+00 0.239E+02 0.669E+02 -.190E+00 -.103E+01 -.285E+01 -.537E+00 -.426E-04 0.223E-04 -.547E-04
0.200E+02 0.332E+02 0.658E+02 -.235E+02 -.384E+02 -.690E+02 0.354E+01 0.531E+01 0.324E+01 -.302E-04 0.193E-04 -.282E-04
-.889E+02 -.246E+02 0.534E+02 0.955E+02 0.252E+02 -.560E+02 -.667E+01 -.605E+00 0.264E+01 -.456E-04 0.863E-06 -.189E-04
-.780E+02 0.420E+02 -.377E+02 0.826E+02 -.473E+02 0.396E+02 -.451E+01 0.525E+01 -.198E+01 0.177E-03 -.241E-03 0.498E-04
-.669E+02 -.726E+02 0.139E+02 0.705E+02 0.781E+02 -.167E+02 -.356E+01 -.556E+01 0.280E+01 0.133E-03 0.211E-03 -.149E-03
-----------------------------------------------------------------------------------------------
-.429E+02 0.222E+02 0.930E+02 0.185E-12 0.114E-12 -.309E-12 0.429E+02 -.222E+02 -.929E+02 -.410E-02 -.741E-03 0.171E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.58953 11.00449 6.33256 0.011905 0.002436 -0.001076
10.96675 8.82452 8.53010 0.008583 0.001298 0.000720
13.71655 10.69874 6.17487 0.012007 -0.000128 0.000592
17.67026 6.64805 4.64557 0.007084 0.005935 -0.004532
15.75052 7.48980 6.95046 0.008710 0.000868 -0.008713
15.36402 4.65416 4.02253 0.003608 0.004307 0.000717
10.01861 10.34436 7.99890 -0.043071 -0.009925 0.002319
12.24532 11.85023 6.26900 -0.011874 0.010153 0.004236
6.86147 10.01714 8.33794 -0.055574 -0.001401 0.013040
5.19007 8.35727 10.18687 0.003326 0.005501 -0.005102
6.73809 7.04297 7.84988 -0.002731 0.009409 -0.001660
17.52801 7.31803 6.40108 -0.014156 -0.040171 0.007224
17.19074 4.86680 4.37546 -0.010621 -0.000199 0.007510
19.51836 9.71613 6.90522 -0.012023 -0.027873 0.019750
19.24606 11.89123 8.96553 0.078342 0.018981 0.070029
18.33403 12.41077 6.12592 -0.008722 0.003743 0.098215
10.11618 11.54996 9.12777 -0.009211 -0.014118 0.001707
8.42967 9.90657 7.87843 0.089285 0.008823 -0.011039
12.29520 12.73425 7.69773 -0.006629 -0.003478 -0.003493
12.25502 12.87038 4.95366 -0.025203 0.000009 0.022464
18.38926 6.33797 7.42095 0.002653 -0.025176 -0.014355
18.20510 8.81936 6.47540 0.034906 0.045778 0.006117
17.64466 4.09459 5.79128 0.001625 -0.017705 -0.001847
18.08094 4.12472 3.17839 -0.006406 -0.008624 -0.026825
6.27145 8.44284 8.80977 0.004554 0.005315 -0.003812
6.77469 7.29379 6.14658 -0.023194 -0.003811 0.000624
3.76505 9.32421 10.08051 -0.009453 -0.014471 -0.013760
19.05215 11.33714 7.31128 -0.021776 0.005347 -0.074518
18.66929 12.02332 4.48357 -0.025773 -0.089309 -0.101201
20.83155 12.28845 9.51581 -0.094653 0.019380 -0.022781
10.57677 10.19553 5.58231 0.003326 -0.000209 0.001858
9.83991 11.74592 6.00275 -0.006690 0.000274 -0.001003
10.82880 12.19288 8.93124 0.014065 0.013562 -0.001995
10.86686 8.00464 7.80264 -0.002041 -0.002398 -0.000322
10.58726 8.46308 9.49774 -0.000970 -0.000065 0.002822
12.03836 9.04402 8.65373 -0.004352 -0.002677 0.000202
14.67126 11.24990 6.16495 -0.008768 0.000299 -0.000410
13.67389 10.08545 5.26119 -0.000419 0.005144 0.000438
13.74321 10.01628 7.03711 -0.006176 0.008824 -0.003645
13.05076 13.32311 7.85061 0.003866 0.009129 0.002646
13.10518 13.04193 4.52108 0.021080 0.008952 -0.014442
6.68769 10.93005 9.50830 0.002242 0.000070 -0.002338
6.09555 10.54845 7.17230 0.002234 0.000745 0.001775
4.80406 6.92302 10.31006 -0.000688 0.000502 0.001467
5.88175 8.84369 11.41504 0.004340 0.004673 0.004015
8.11585 6.60834 8.22287 -0.000501 -0.001108 -0.003524
5.74442 5.97430 8.15473 -0.000297 0.002123 -0.002713
7.56865 7.77034 5.72646 0.008510 0.008211 -0.007003
5.92028 7.50489 5.63558 0.010579 0.003442 0.004453
3.75946 10.27604 10.43583 0.003406 0.018592 0.004372
3.08450 9.20406 9.33420 0.007493 0.003142 0.009853
17.08794 7.28422 3.95675 0.001853 -0.000917 0.002785
18.73021 6.75146 4.35185 -0.003682 -0.002763 -0.000081
18.33989 5.39487 7.15823 0.004299 0.022299 0.007817
15.17978 8.14897 6.27993 0.002043 -0.009034 -0.000305
15.71231 7.92164 7.96209 -0.001301 -0.005036 0.002546
15.24607 6.51240 6.98545 0.001125 -0.010627 0.001534
15.08645 3.59149 3.95369 -0.000369 -0.006759 0.000281
15.08533 5.13708 3.07227 -0.007582 -0.002993 0.001384
14.75241 5.11131 4.81498 -0.000818 -0.003719 0.000604
17.73278 3.12812 5.75623 0.003135 0.016475 -0.001602
17.68660 4.04701 2.29593 0.009909 0.002918 0.022144
20.17932 9.14144 8.11562 -0.005025 0.002903 -0.014146
20.46904 9.70872 5.75513 0.000535 -0.001195 -0.006523
18.42123 13.13244 9.06343 -0.005598 0.006350 -0.007123
18.75546 10.83033 9.88946 -0.003308 -0.005256 -0.003885
16.84161 12.39768 6.24048 0.006005 0.000313 -0.001317
18.84496 13.78747 6.39449 0.001576 -0.002812 -0.005047
18.17342 11.25777 4.02922 0.025190 0.059533 0.026639
19.61601 12.09698 4.11788 0.004690 -0.002295 0.001112
21.47174 11.54391 9.77900 0.027457 -0.027479 0.008441
21.33932 13.06906 9.10543 0.004112 -0.002026 0.007684
-----------------------------------------------------------------------------------
total drift: 0.000572 0.021566 0.007499
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.5401037712 eV
energy without entropy= -383.5796112065 energy(sigma->0) = -383.55327292
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.671 1.494 0.013 2.178
2 0.672 1.505 0.017 2.194
3 0.672 1.505 0.017 2.194
4 0.672 1.491 0.013 2.176
5 0.672 1.505 0.017 2.195
6 0.672 1.504 0.017 2.193
7 0.666 0.958 0.333 1.958
8 0.672 0.960 0.317 1.948
9 0.674 0.965 0.273 1.913
10 0.678 0.982 0.237 1.898
11 0.679 0.981 0.236 1.896
12 0.667 0.960 0.335 1.961
13 0.672 0.958 0.318 1.949
14 0.674 0.966 0.272 1.912
15 0.678 0.981 0.238 1.897
16 0.679 0.979 0.239 1.897
17 1.244 2.947 0.011 4.202
18 1.233 2.980 0.004 4.218
19 1.243 2.949 0.010 4.202
20 1.246 2.943 0.011 4.199
21 1.245 2.946 0.011 4.201
22 1.235 2.974 0.005 4.214
23 1.242 2.951 0.010 4.203
24 1.245 2.944 0.010 4.199
25 0.976 2.190 0.006 3.171
26 0.963 2.237 0.014 3.214
27 0.962 2.238 0.014 3.213
28 0.974 2.199 0.006 3.179
29 0.963 2.236 0.014 3.213
30 0.963 2.236 0.014 3.213
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.160
33 0.149 0.006 0.000 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.163
38 0.162 0.002 0.000 0.164
39 0.161 0.002 0.000 0.164
40 0.155 0.006 0.000 0.161
41 0.155 0.006 0.000 0.161
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.152 0.001 0.000 0.152
45 0.151 0.001 0.000 0.152
46 0.152 0.001 0.000 0.152
47 0.152 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.161 0.004 0.000 0.165
51 0.161 0.004 0.000 0.165
52 0.159 0.002 0.000 0.162
53 0.158 0.002 0.000 0.161
54 0.149 0.006 0.000 0.155
55 0.162 0.002 0.000 0.164
56 0.161 0.002 0.000 0.163
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.152
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.153
68 0.152 0.001 0.000 0.152
69 0.160 0.004 0.000 0.164
70 0.161 0.004 0.000 0.165
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.10 55.77 3.04 91.91
total amount of memory used by VASP MPI-rank0 1508470. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7992. kBytes
fftplans : 324100. kBytes
grid : 807441. kBytes
one-center: 221. kBytes
wavefun : 338716. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 310.017
User time (sec): 305.243
System time (sec): 4.775
Elapsed time (sec): 310.171
Maximum memory used (kb): 2903824.
Average memory used (kb): N/A
Minor page faults: 260149
Major page faults: 0
Voluntary context switches: 4901