iterations/neb0_image02_iter51_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 08:47:48
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 0.205 0.529 0.310- 31 1.10 32 1.10 8 1.86 7 1.89
2 0.257 0.398 0.262- 34 1.10 35 1.10 36 1.10 7 1.87
3 0.127 0.457 0.211- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.655 0.637 0.503- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.559 0.579 0.505- 55 1.10 56 1.10 57 1.10 12 1.87
6 0.605 0.775 0.503- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.259 0.492 0.268- 18 1.65 17 1.65 2 1.87 1 1.89
8 0.158 0.537 0.229- 20 1.67 19 1.67 1 1.86 3 1.87
9 0.351 0.541 0.344- 42 1.49 43 1.49 18 1.65 25 1.75
10 0.440 0.476 0.344- 45 1.49 44 1.49 27 1.73 25 1.74
11 0.365 0.424 0.469- 47 1.49 46 1.49 26 1.73 25 1.76
12 0.616 0.573 0.456- 22 1.65 21 1.65 5 1.87 4 1.88
13 0.653 0.724 0.458- 24 1.67 23 1.67 4 1.86 6 1.87
14 0.646 0.421 0.452- 64 1.49 63 1.50 22 1.64 28 1.74
15 0.581 0.320 0.381- 65 1.49 66 1.49 30 1.72 28 1.74
16 0.576 0.365 0.575- 67 1.49 68 1.49 29 1.74 28 1.77
17 0.272 0.524 0.170- 33 0.98 7 1.65
18 0.299 0.512 0.339- 9 1.65 7 1.65
19 0.183 0.563 0.134- 40 0.97 8 1.67
20 0.123 0.598 0.257- 41 0.97 8 1.67
21 0.613 0.582 0.346- 54 0.98 12 1.65
22 0.636 0.499 0.479- 14 1.64 12 1.65
23 0.648 0.713 0.347- 61 0.97 13 1.67
24 0.700 0.766 0.473- 62 0.97 13 1.67
25 0.385 0.478 0.386- 10 1.74 9 1.75 11 1.76
26 0.336 0.461 0.554- 48 1.02 49 1.02 11 1.73
27 0.462 0.556 0.350- 51 1.02 50 1.02 10 1.73
28 0.601 0.368 0.469- 14 1.74 15 1.74 16 1.77
29 0.612 0.384 0.663- 70 1.00 69 1.00 16 1.74
30 0.615 0.257 0.342- 71 1.02 72 1.03 15 1.72
31 0.194 0.500 0.368- 1 1.10
32 0.213 0.580 0.334- 1 1.10
33 0.246 0.545 0.139- 17 0.98
34 0.252 0.375 0.327- 2 1.10
35 0.289 0.379 0.235- 2 1.10
36 0.230 0.382 0.217- 2 1.10
37 0.100 0.464 0.161- 3 1.10
38 0.111 0.440 0.273- 3 1.10
39 0.149 0.418 0.188- 3 1.10
40 0.164 0.586 0.092- 19 0.97
41 0.095 0.586 0.282- 20 0.97
42 0.367 0.561 0.255- 9 1.49
43 0.349 0.600 0.405- 9 1.49
44 0.464 0.424 0.397- 10 1.49
45 0.442 0.459 0.248- 10 1.49
46 0.334 0.375 0.428- 11 1.49
47 0.405 0.390 0.508- 11 1.49
48 0.304 0.478 0.542- 26 1.02
49 0.351 0.492 0.598- 26 1.02
50 0.485 0.571 0.305- 27 1.02
51 0.467 0.578 0.410- 27 1.02
52 0.651 0.639 0.576- 4 1.10
53 0.689 0.619 0.490- 4 1.10
54 0.625 0.624 0.324- 21 0.98
55 0.559 0.570 0.578- 5 1.10
56 0.537 0.542 0.474- 5 1.10
57 0.544 0.629 0.494- 5 1.10
58 0.604 0.825 0.473- 6 1.10
59 0.607 0.780 0.576- 6 1.10
60 0.573 0.750 0.488- 6 1.10
61 0.657 0.750 0.309- 23 0.97
62 0.701 0.800 0.518- 24 0.97
63 0.657 0.416 0.355- 14 1.50
64 0.685 0.400 0.506- 14 1.49
65 0.539 0.288 0.414- 15 1.49
66 0.573 0.363 0.301- 15 1.49
67 0.539 0.414 0.583- 16 1.49
68 0.559 0.295 0.588- 16 1.49
69 0.617 0.432 0.678- 29 1.00
70 0.638 0.355 0.676- 29 1.00
71 0.640 0.267 0.299- 30 1.02
72 0.625 0.218 0.384- 30 1.03
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)
0.205196430 0.528925550 0.309579830
0.256983380 0.398394000 0.261539440
0.126771880 0.457496310 0.211285180
0.655266830 0.637417290 0.502645520
0.558791220 0.579355260 0.505451090
0.605055070 0.774500580 0.502789900
0.259079380 0.491625540 0.268205300
0.158364300 0.537163930 0.228957640
0.350612110 0.541154870 0.344396400
0.439658480 0.476039680 0.344278350
0.365137820 0.423918810 0.468805110
0.615694440 0.573370870 0.455601400
0.652573210 0.723938900 0.457741560
0.646100210 0.420825730 0.451859780
0.581299340 0.319505780 0.380938020
0.575839460 0.364777730 0.575252360
0.271541460 0.523835160 0.169711430
0.299222890 0.511974040 0.338700270
0.182594060 0.562699010 0.134320340
0.123139920 0.598188790 0.256747260
0.612508680 0.581827830 0.346035630
0.635776110 0.498805180 0.479233160
0.648342340 0.713022660 0.347412980
0.700193640 0.765838620 0.472864810
0.385440640 0.478383940 0.386033650
0.335631200 0.461253190 0.554108480
0.461633850 0.555757830 0.350171350
0.600813950 0.368320300 0.468716650
0.611884160 0.384286070 0.662524210
0.615459830 0.256504550 0.342364500
0.193567450 0.500455540 0.368154680
0.213122240 0.579792920 0.333515530
0.246330140 0.544825320 0.139198900
0.251720960 0.375097100 0.327130190
0.288684020 0.379314780 0.234789670
0.230215430 0.381667280 0.216566340
0.100358220 0.463917420 0.161016140
0.111073500 0.439806670 0.273343950
0.149117050 0.417586960 0.187678230
0.164038070 0.586281830 0.091550040
0.094687750 0.585635630 0.282444280
0.367090380 0.561278730 0.254889400
0.349398220 0.599823350 0.405474780
0.463599920 0.423649390 0.396744130
0.441647770 0.458528460 0.247738840
0.333781290 0.374761980 0.428114080
0.404647440 0.389537990 0.507792650
0.304072720 0.477615340 0.542467250
0.351390050 0.492295470 0.597878960
0.484843720 0.570669940 0.304672920
0.466982370 0.578385220 0.409847110
0.651219480 0.638745160 0.575695480
0.689408360 0.619077560 0.489865220
0.625346260 0.623681330 0.323552630
0.558547350 0.570039490 0.577751890
0.537127390 0.541862260 0.473721200
0.544049710 0.628995610 0.493553740
0.604351030 0.824892230 0.473180530
0.607136240 0.780170480 0.575744340
0.572952150 0.750394660 0.487740060
0.656544380 0.750267880 0.309272760
0.700583500 0.800399640 0.518001640
0.657485500 0.415714200 0.354559510
0.685301270 0.400494750 0.506396880
0.539260080 0.287962800 0.413875340
0.572985980 0.362565240 0.301207110
0.538526460 0.413677980 0.582710880
0.559119220 0.295103460 0.587695460
0.617304980 0.432379050 0.677596620
0.637991470 0.355147600 0.676223340
0.640330640 0.267460070 0.298517620
0.625131470 0.218236210 0.383666310
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)
0.20519643 0.52892555 0.30957983
0.25698338 0.39839400 0.26153944
0.12677188 0.45749631 0.21128518
0.65526683 0.63741729 0.50264552
0.55879122 0.57935526 0.50545109
0.60505507 0.77450058 0.50278990
0.25907938 0.49162554 0.26820530
0.15836430 0.53716393 0.22895764
0.35061211 0.54115487 0.34439640
0.43965848 0.47603968 0.34427835
0.36513782 0.42391881 0.46880511
0.61569444 0.57337087 0.45560140
0.65257321 0.72393890 0.45774156
0.64610021 0.42082573 0.45185978
0.58129934 0.31950578 0.38093802
0.57583946 0.36477773 0.57525236
0.27154146 0.52383516 0.16971143
0.29922289 0.51197404 0.33870027
0.18259406 0.56269901 0.13432034
0.12313992 0.59818879 0.25674726
0.61250868 0.58182783 0.34603563
0.63577611 0.49880518 0.47923316
0.64834234 0.71302266 0.34741298
0.70019364 0.76583862 0.47286481
0.38544064 0.47838394 0.38603365
0.33563120 0.46125319 0.55410848
0.46163385 0.55575783 0.35017135
0.60081395 0.36832030 0.46871665
0.61188416 0.38428607 0.66252421
0.61545983 0.25650455 0.34236450
0.19356745 0.50045554 0.36815468
0.21312224 0.57979292 0.33351553
0.24633014 0.54482532 0.13919890
0.25172096 0.37509710 0.32713019
0.28868402 0.37931478 0.23478967
0.23021543 0.38166728 0.21656634
0.10035822 0.46391742 0.16101614
0.11107350 0.43980667 0.27334395
0.14911705 0.41758696 0.18767823
0.16403807 0.58628183 0.09155004
0.09468775 0.58563563 0.28244428
0.36709038 0.56127873 0.25488940
0.34939822 0.59982335 0.40547478
0.46359992 0.42364939 0.39674413
0.44164777 0.45852846 0.24773884
0.33378129 0.37476198 0.42811408
0.40464744 0.38953799 0.50779265
0.30407272 0.47761534 0.54246725
0.35139005 0.49229547 0.59787896
0.48484372 0.57066994 0.30467292
0.46698237 0.57838522 0.40984711
0.65121948 0.63874516 0.57569548
0.68940836 0.61907756 0.48986522
0.62534626 0.62368133 0.32355263
0.55854735 0.57003949 0.57775189
0.53712739 0.54186226 0.47372120
0.54404971 0.62899561 0.49355374
0.60435103 0.82489223 0.47318053
0.60713624 0.78017048 0.57574434
0.57295215 0.75039466 0.48774006
0.65654438 0.75026788 0.30927276
0.70058350 0.80039964 0.51800164
0.65748550 0.41571420 0.35455951
0.68530127 0.40049475 0.50639688
0.53926008 0.28796280 0.41387534
0.57298598 0.36256524 0.30120711
0.53852646 0.41367798 0.58271088
0.55911922 0.29510346 0.58769546
0.61730498 0.43237905 0.67759662
0.63799147 0.35514760 0.67622334
0.64033064 0.26746007 0.29851762
0.62513147 0.21823621 0.38366631
position of ions in cartesian coordinates (Angst):
6.15589290 10.57851100 4.64369745
7.70950140 7.96788000 3.92309160
3.80315640 9.14992620 3.16927770
19.65800490 12.74834580 7.53968280
16.76373660 11.58710520 7.58176635
18.15165210 15.49001160 7.54184850
7.77238140 9.83251080 4.02307950
4.75092900 10.74327860 3.43436460
10.51836330 10.82309740 5.16594600
13.18975440 9.52079360 5.16417525
10.95413460 8.47837620 7.03207665
18.47083320 11.46741740 6.83402100
19.57719630 14.47877800 6.86612340
19.38300630 8.41651460 6.77789670
17.43898020 6.39011560 5.71407030
17.27518380 7.29555460 8.62878540
8.14624380 10.47670320 2.54567145
8.97668670 10.23948080 5.08050405
5.47782180 11.25398020 2.01480510
3.69419760 11.96377580 3.85120890
18.37526040 11.63655660 5.19053445
19.07328330 9.97610360 7.18849740
19.45027020 14.26045320 5.21119470
21.00580920 15.31677240 7.09297215
11.56321920 9.56767880 5.79050475
10.06893600 9.22506380 8.31162720
13.84901550 11.11515660 5.25257025
18.02441850 7.36640600 7.03074975
18.35652480 7.68572140 9.93786315
18.46379490 5.13009100 5.13546750
5.80702350 10.00911080 5.52232020
6.39366720 11.59585840 5.00273295
7.38990420 10.89650640 2.08798350
7.55162880 7.50194200 4.90695285
8.66052060 7.58629560 3.52184505
6.90646290 7.63334560 3.24849510
3.01074660 9.27834840 2.41524210
3.33220500 8.79613340 4.10015925
4.47351150 8.35173920 2.81517345
4.92114210 11.72563660 1.37325060
2.84063250 11.71271260 4.23666420
11.01271140 11.22557460 3.82334100
10.48194660 11.99646700 6.08212170
13.90799760 8.47298780 5.95116195
13.24943310 9.17056920 3.71608260
10.01343870 7.49523960 6.42171120
12.13942320 7.79075980 7.61688975
9.12218160 9.55230680 8.13700875
10.54170150 9.84590940 8.96818440
14.54531160 11.41339880 4.57009380
14.00947110 11.56770440 6.14770665
19.53658440 12.77490320 8.63543220
20.68225080 12.38155120 7.34797830
18.76038780 12.47362660 4.85328945
16.75642050 11.40078980 8.66627835
16.11382170 10.83724520 7.10581800
16.32149130 12.57991220 7.40330610
18.13053090 16.49784460 7.09770795
18.21408720 15.60340960 8.63616510
17.18856450 15.00789320 7.31610090
19.69633140 15.00535760 4.63909140
21.01750500 16.00799280 7.77002460
19.72456500 8.31428400 5.31839265
20.55903810 8.00989500 7.59595320
16.17780240 5.75925600 6.20813010
17.18957940 7.25130480 4.51810665
16.15579380 8.27355960 8.74066320
16.77357660 5.90206920 8.81543190
18.51914940 8.64758100 10.16394930
19.13974410 7.10295200 10.14335010
19.20991920 5.34920140 4.47776430
18.75394410 4.36472420 5.75499465
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 163657
maximum and minimum number of plane-waves per node : 163657 163657
maximum number of plane-waves: 163657
maximum index in each direction:
IXMAX= 48 IYMAX= 32 IZMAX= 24
IXMIN= -48 IYMIN= -32 IZMIN= -24
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 196 to avoid them
WARNING: aliasing errors must be expected set NGY to 140 to avoid them
WARNING: aliasing errors must be expected set NGZ to 98 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 563005. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7973. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 97 NGY = 65 NGZ = 49
(NGX =300 NGY =196 NGZ =160)
gives a total of 308945 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 184.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2383
Maximum index for augmentation-charges 1427 (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) : 0.1448435E+04 (-0.4419457E+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 = 13985.20853828
-Hartree energ DENC = -19503.08080988
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.78247627
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.00992552
eigenvalues EBANDS = -1103.33483797
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1448.43524441 eV
energy without entropy = 1448.42531889 energy(sigma->0) = 1448.43193590
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 435
total energy-change (2. order) :-0.1224042E+04 (-0.1147102E+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 = 13985.20853828
-Hartree energ DENC = -19503.08080988
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.78247627
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05541387
eigenvalues EBANDS = -2327.42258224
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 224.39298848 eV
energy without entropy = 224.33757462 energy(sigma->0) = 224.37451719
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5873868E+03 (-0.5842417E+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 = 13985.20853828
-Hartree energ DENC = -19503.08080988
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.78247627
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03294882
eigenvalues EBANDS = -2914.78696147
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -362.99385579 eV
energy without entropy = -363.02680462 energy(sigma->0) = -363.00483873
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7050930E+02 (-0.7027972E+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 = 13985.20853828
-Hartree energ DENC = -19503.08080988
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.78247627
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04009069
eigenvalues EBANDS = -2985.30340584
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.50315829 eV
energy without entropy = -433.54324898 energy(sigma->0) = -433.51652186
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1582031E+01 (-0.1579394E+01)
number of electron 184.0000010 magnetization
augmentation part 8.2915708 magnetization
Broyden mixing:
rms(total) = 0.42629E+01 rms(broyden)= 0.42604E+01
rms(prec ) = 0.44231E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13985.20853828
-Hartree energ DENC = -19503.08080988
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.78247627
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04027183
eigenvalues EBANDS = -2986.88561749
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.08518880 eV
energy without entropy = -435.12546064 energy(sigma->0) = -435.09861275
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4602563E+02 (-0.1482069E+02)
number of electron 184.0000014 magnetization
augmentation part 6.3952701 magnetization
Broyden mixing:
rms(total) = 0.20800E+01 rms(broyden)= 0.20792E+01
rms(prec ) = 0.21184E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1503
1.1503
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13985.20853828
-Hartree energ DENC = -19931.90205356
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.11455279
PAW double counting = 10121.28025650 -9975.79226568
entropy T*S EENTRO = 0.05324450
eigenvalues EBANDS = -2532.26353363
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.05955520 eV
energy without entropy = -389.11279969 energy(sigma->0) = -389.07730336
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3466938E+01 (-0.1351536E+01)
number of electron 184.0000015 magnetization
augmentation part 6.1038206 magnetization
Broyden mixing:
rms(total) = 0.10410E+01 rms(broyden)= 0.10407E+01
rms(prec ) = 0.10662E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2873
1.2873 1.2873
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13985.20853828
-Hartree energ DENC = -20074.67002361
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.32695770
PAW double counting = 15008.91371219 -14864.14855707
entropy T*S EENTRO = 0.03592776
eigenvalues EBANDS = -2393.50087778
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.59261693 eV
energy without entropy = -385.62854469 energy(sigma->0) = -385.60459285
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1473805E+01 (-0.2191159E+00)
number of electron 184.0000016 magnetization
augmentation part 6.1983470 magnetization
Broyden mixing:
rms(total) = 0.43122E+00 rms(broyden)= 0.43116E+00
rms(prec ) = 0.45021E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4691
2.2646 1.0713 1.0713
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13985.20853828
-Hartree energ DENC = -20147.81230994
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.32429276
PAW double counting = 17228.39640303 -17083.84315186
entropy T*S EENTRO = 0.04466180
eigenvalues EBANDS = -2322.67895155
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.11881188 eV
energy without entropy = -384.16347368 energy(sigma->0) = -384.13369915
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5675812E+00 (-0.6808336E-01)
number of electron 184.0000015 magnetization
augmentation part 6.1715311 magnetization
Broyden mixing:
rms(total) = 0.11826E+00 rms(broyden)= 0.11814E+00
rms(prec ) = 0.13778E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3437
2.2825 1.1531 0.9695 0.9695
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13985.20853828
-Hartree energ DENC = -20230.34068598
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.48816078
PAW double counting = 18907.62207668 -18763.37410055
entropy T*S EENTRO = 0.04383279
eigenvalues EBANDS = -2243.44075833
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.55123072 eV
energy without entropy = -383.59506352 energy(sigma->0) = -383.56584165
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5059010E-01 (-0.3129283E-01)
number of electron 184.0000015 magnetization
augmentation part 6.1642394 magnetization
Broyden mixing:
rms(total) = 0.91483E-01 rms(broyden)= 0.91329E-01
rms(prec ) = 0.10841E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2126
2.3078 1.1708 0.9085 0.8380 0.8380
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13985.20853828
-Hartree energ DENC = -20249.60018697
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.99217506
PAW double counting = 18972.73384976 -18828.45231868
entropy T*S EENTRO = 0.04893051
eigenvalues EBANDS = -2224.67333418
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50064062 eV
energy without entropy = -383.54957114 energy(sigma->0) = -383.51695080
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.3312543E-01 (-0.7647377E-02)
number of electron 184.0000016 magnetization
augmentation part 6.1590899 magnetization
Broyden mixing:
rms(total) = 0.65544E-01 rms(broyden)= 0.65425E-01
rms(prec ) = 0.81679E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2012
2.1916 1.6042 1.0558 1.0558 0.6500 0.6500
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13985.20853828
-Hartree energ DENC = -20258.98857895
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.21289673
PAW double counting = 19001.87307604 -18857.56810491
entropy T*S EENTRO = 0.05053119
eigenvalues EBANDS = -2215.49757917
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46751519 eV
energy without entropy = -383.51804639 energy(sigma->0) = -383.48435892
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1734693E-01 (-0.1903030E-02)
number of electron 184.0000016 magnetization
augmentation part 6.1567756 magnetization
Broyden mixing:
rms(total) = 0.68150E-01 rms(broyden)= 0.67964E-01
rms(prec ) = 0.81989E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1911
2.1331 2.1331 1.0899 1.0899 0.7575 0.7575 0.3768
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13985.20853828
-Hartree energ DENC = -20273.94415055
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.44851426
PAW double counting = 18977.21274991 -18832.85088939
entropy T*S EENTRO = 0.05148084
eigenvalues EBANDS = -2200.81811723
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45016827 eV
energy without entropy = -383.50164911 energy(sigma->0) = -383.46732855
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.1769099E-01 (-0.1029920E-02)
number of electron 184.0000016 magnetization
augmentation part 6.1569189 magnetization
Broyden mixing:
rms(total) = 0.29724E-01 rms(broyden)= 0.29536E-01
rms(prec ) = 0.43120E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2750
2.5908 2.5908 1.1135 1.1135 1.0004 0.7208 0.7208 0.3493
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13985.20853828
-Hartree energ DENC = -20287.29256335
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.66956077
PAW double counting = 18968.08477358 -18823.68530210
entropy T*S EENTRO = 0.04954031
eigenvalues EBANDS = -2187.70873037
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43247728 eV
energy without entropy = -383.48201759 energy(sigma->0) = -383.44899072
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.4453237E-02 (-0.1816773E-02)
number of electron 184.0000016 magnetization
augmentation part 6.1554610 magnetization
Broyden mixing:
rms(total) = 0.44175E-01 rms(broyden)= 0.44059E-01
rms(prec ) = 0.51352E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1910
2.6542 2.6542 1.0743 1.0743 0.9643 0.7563 0.7563 0.4072 0.3776
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13985.20853828
-Hartree energ DENC = -20306.84634926
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.98421699
PAW double counting = 18956.96272292 -18812.52501184
entropy T*S EENTRO = 0.05043106
eigenvalues EBANDS = -2168.50427778
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42802404 eV
energy without entropy = -383.47845510 energy(sigma->0) = -383.44483439
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.7426673E-03 (-0.7737144E-03)
number of electron 184.0000016 magnetization
augmentation part 6.1529830 magnetization
Broyden mixing:
rms(total) = 0.18737E-01 rms(broyden)= 0.18579E-01
rms(prec ) = 0.26290E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2067
3.2072 2.5288 1.1214 1.1214 1.0741 0.8174 0.7181 0.7181 0.3804 0.3804
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13985.20853828
-Hartree energ DENC = -20311.70897941
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.04539963
PAW double counting = 18948.10029491 -18803.66054867
entropy T*S EENTRO = 0.04988820
eigenvalues EBANDS = -2163.70506525
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42876671 eV
energy without entropy = -383.47865491 energy(sigma->0) = -383.44539611
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.7041749E-02 (-0.7847487E-03)
number of electron 184.0000016 magnetization
augmentation part 6.1518493 magnetization
Broyden mixing:
rms(total) = 0.26370E-01 rms(broyden)= 0.26293E-01
rms(prec ) = 0.31899E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1944
3.4919 2.5084 1.1823 1.1823 1.1675 0.8293 0.8293 0.5620 0.5620 0.4115
0.4115
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13985.20853828
-Hartree energ DENC = -20320.53060899
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13046816
PAW double counting = 18926.67788896 -18782.22596440
entropy T*S EENTRO = 0.04900095
eigenvalues EBANDS = -2154.98683702
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43580846 eV
energy without entropy = -383.48480941 energy(sigma->0) = -383.45214211
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.6965071E-02 (-0.1055096E-02)
number of electron 184.0000016 magnetization
augmentation part 6.1521950 magnetization
Broyden mixing:
rms(total) = 0.20730E-01 rms(broyden)= 0.20616E-01
rms(prec ) = 0.24895E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2785
4.1606 2.4906 2.0483 1.0823 1.0823 0.9519 0.9519 0.7928 0.5570 0.3887
0.4176 0.4176
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13985.20853828
-Hartree energ DENC = -20326.38361522
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17614304
PAW double counting = 18916.37430399 -18771.92068184
entropy T*S EENTRO = 0.05071176
eigenvalues EBANDS = -2149.18987913
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44277353 eV
energy without entropy = -383.49348529 energy(sigma->0) = -383.45967745
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1067066E-01 (-0.6334357E-03)
number of electron 184.0000016 magnetization
augmentation part 6.1514887 magnetization
Broyden mixing:
rms(total) = 0.13264E-01 rms(broyden)= 0.13183E-01
rms(prec ) = 0.15840E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3770
5.2784 2.5139 2.5139 1.2111 1.0641 1.0641 0.8519 0.8519 0.7012 0.7012
0.3759 0.3869 0.3869
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13985.20853828
-Hartree energ DENC = -20334.09463358
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22221739
PAW double counting = 18905.09502854 -18760.63932202
entropy T*S EENTRO = 0.04907984
eigenvalues EBANDS = -2141.53605824
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45344419 eV
energy without entropy = -383.50252403 energy(sigma->0) = -383.46980414
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.9065472E-02 (-0.1870157E-03)
number of electron 184.0000016 magnetization
augmentation part 6.1519973 magnetization
Broyden mixing:
rms(total) = 0.41292E-02 rms(broyden)= 0.40947E-02
rms(prec ) = 0.54452E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4003
5.7650 2.5282 2.5282 1.2941 1.1554 1.1554 0.9626 0.9626 0.7046 0.7046
0.6949 0.3748 0.3869 0.3869
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13985.20853828
-Hartree energ DENC = -20338.30662063
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.23466019
PAW double counting = 18903.21777494 -18758.76162724
entropy T*S EENTRO = 0.04957436
eigenvalues EBANDS = -2137.34651516
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46250966 eV
energy without entropy = -383.51208402 energy(sigma->0) = -383.47903445
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.6999320E-02 (-0.5805964E-04)
number of electron 184.0000016 magnetization
augmentation part 6.1518249 magnetization
Broyden mixing:
rms(total) = 0.51875E-02 rms(broyden)= 0.51756E-02
rms(prec ) = 0.61294E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4795
6.1405 3.0894 2.5194 1.9409 1.2042 1.2042 0.9599 0.9599 0.8278 0.8278
0.6847 0.6847 0.3749 0.3868 0.3868
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13985.20853828
-Hartree energ DENC = -20339.57478420
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22961682
PAW double counting = 18908.19576958 -18763.73876126
entropy T*S EENTRO = 0.04965295
eigenvalues EBANDS = -2136.08124675
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46950898 eV
energy without entropy = -383.51916193 energy(sigma->0) = -383.48605996
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.8000309E-02 (-0.5440286E-04)
number of electron 184.0000016 magnetization
augmentation part 6.1514549 magnetization
Broyden mixing:
rms(total) = 0.33253E-02 rms(broyden)= 0.33243E-02
rms(prec ) = 0.38658E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5334
7.0617 3.4859 2.3362 2.3362 1.1641 1.1641 0.9390 0.9390 0.8804 0.8804
0.7726 0.7127 0.7127 0.3750 0.3871 0.3871
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13985.20853828
-Hartree energ DENC = -20340.55911051
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21701141
PAW double counting = 18918.54342419 -18774.08662709
entropy T*S EENTRO = 0.04958583
eigenvalues EBANDS = -2135.09203699
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47750929 eV
energy without entropy = -383.52709512 energy(sigma->0) = -383.49403790
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.2034540E-02 (-0.8872854E-05)
number of electron 184.0000016 magnetization
augmentation part 6.1514422 magnetization
Broyden mixing:
rms(total) = 0.13028E-02 rms(broyden)= 0.12925E-02
rms(prec ) = 0.16654E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5825
7.4272 3.7596 2.4069 2.4069 1.3338 1.3338 0.9808 0.9808 1.0474 1.0474
0.7931 0.7931 0.7217 0.7217 0.3750 0.3870 0.3870
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13985.20853828
-Hartree energ DENC = -20340.96914060
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21287650
PAW double counting = 18918.10399526 -18773.64619518
entropy T*S EENTRO = 0.04947392
eigenvalues EBANDS = -2134.68079760
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47954383 eV
energy without entropy = -383.52901775 energy(sigma->0) = -383.49603514
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.2326177E-02 (-0.1307112E-04)
number of electron 184.0000016 magnetization
augmentation part 6.1516233 magnetization
Broyden mixing:
rms(total) = 0.10486E-02 rms(broyden)= 0.10459E-02
rms(prec ) = 0.12615E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5968
7.6260 4.1462 2.4525 2.4525 1.7845 1.1885 1.1885 0.9601 0.9601 0.9394
0.9394 0.7725 0.7725 0.7055 0.7055 0.3750 0.3870 0.3870
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13985.20853828
-Hartree energ DENC = -20341.11076459
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20743318
PAW double counting = 18916.38996440 -18771.93174721
entropy T*S EENTRO = 0.04952439
eigenvalues EBANDS = -2134.53652406
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48187001 eV
energy without entropy = -383.53139439 energy(sigma->0) = -383.49837814
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 255
total energy-change (2. order) :-0.7517000E-03 (-0.2150676E-05)
number of electron 184.0000016 magnetization
augmentation part 6.1515406 magnetization
Broyden mixing:
rms(total) = 0.79122E-03 rms(broyden)= 0.79094E-03
rms(prec ) = 0.93009E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6208
7.8767 4.2981 2.6132 2.6132 1.7988 1.1465 1.1465 1.2286 1.0083 1.0083
0.9100 0.9100 0.9454 0.7076 0.7076 0.7279 0.3750 0.3870 0.3870
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13985.20853828
-Hartree energ DENC = -20341.21918330
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20822640
PAW double counting = 18916.80534357 -18772.34743909
entropy T*S EENTRO = 0.04950804
eigenvalues EBANDS = -2134.42932120
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48262171 eV
energy without entropy = -383.53212975 energy(sigma->0) = -383.49912439
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 255
total energy-change (2. order) :-0.5273071E-03 (-0.2643414E-05)
number of electron 184.0000016 magnetization
augmentation part 6.1514862 magnetization
Broyden mixing:
rms(total) = 0.62203E-03 rms(broyden)= 0.62089E-03
rms(prec ) = 0.71985E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6599
8.1436 5.0896 2.8170 2.5220 1.9850 1.1104 1.1104 1.2169 1.2169 0.9780
0.9780 0.9700 0.9700 0.7472 0.7472 0.7232 0.7232 0.3750 0.3870 0.3870
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13985.20853828
-Hartree energ DENC = -20341.26745728
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20786198
PAW double counting = 18916.40020484 -18771.94220195
entropy T*S EENTRO = 0.04947580
eigenvalues EBANDS = -2134.38127628
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48314902 eV
energy without entropy = -383.53262481 energy(sigma->0) = -383.49964095
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.2597905E-03 (-0.7856311E-06)
number of electron 184.0000016 magnetization
augmentation part 6.1514555 magnetization
Broyden mixing:
rms(total) = 0.37992E-03 rms(broyden)= 0.37909E-03
rms(prec ) = 0.44773E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6632
8.3371 5.2349 2.9277 2.5240 2.0661 1.1032 1.1032 1.3065 1.3065 0.9593
0.9593 1.0361 1.0361 0.8589 0.8589 0.7446 0.7078 0.7078 0.3750 0.3870
0.3870
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13985.20853828
-Hartree energ DENC = -20341.29813830
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20799993
PAW double counting = 18916.58431813 -18772.12653843
entropy T*S EENTRO = 0.04950119
eigenvalues EBANDS = -2134.35079520
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48340881 eV
energy without entropy = -383.53291000 energy(sigma->0) = -383.49990920
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1356035E-03 (-0.4400400E-06)
number of electron 184.0000016 magnetization
augmentation part 6.1514576 magnetization
Broyden mixing:
rms(total) = 0.17908E-03 rms(broyden)= 0.17874E-03
rms(prec ) = 0.23867E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6869
8.4045 5.4974 3.0551 2.5994 2.0487 2.0487 1.1160 1.1160 1.1891 1.1891
0.9757 0.9757 0.9449 0.9449 0.8515 0.8515 0.7401 0.7072 0.7072 0.3750
0.3870 0.3870
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13985.20853828
-Hartree energ DENC = -20341.32119579
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20796518
PAW double counting = 18916.13365494 -18771.67591592
entropy T*S EENTRO = 0.04949369
eigenvalues EBANDS = -2134.32779039
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48354441 eV
energy without entropy = -383.53303809 energy(sigma->0) = -383.50004230
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1130182E-03 (-0.3057408E-06)
number of electron 184.0000016 magnetization
augmentation part 6.1514540 magnetization
Broyden mixing:
rms(total) = 0.31450E-03 rms(broyden)= 0.31369E-03
rms(prec ) = 0.35809E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7246
8.5435 5.9257 3.5446 2.6006 2.5267 1.7525 1.1233 1.1233 1.2944 1.2944
1.0080 1.0080 0.9640 0.9640 0.9221 0.9221 0.7865 0.7865 0.7133 0.7133
0.3870 0.3870 0.3750
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13985.20853828
-Hartree energ DENC = -20341.33405319
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20778763
PAW double counting = 18915.87637176 -18771.41864865
entropy T*S EENTRO = 0.04948429
eigenvalues EBANDS = -2134.31484315
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48365743 eV
energy without entropy = -383.53314171 energy(sigma->0) = -383.50015219
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.5705755E-04 (-0.2029013E-06)
number of electron 184.0000016 magnetization
augmentation part 6.1514674 magnetization
Broyden mixing:
rms(total) = 0.14843E-03 rms(broyden)= 0.14825E-03
rms(prec ) = 0.17048E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7286
8.6706 6.1191 3.7932 2.5902 2.5902 1.8333 1.1376 1.1376 1.3154 1.3154
1.1603 1.1603 0.9667 0.9667 0.9479 0.9479 0.3870 0.3870 0.3750 0.7778
0.7778 0.7071 0.7071 0.7156
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13985.20853828
-Hartree energ DENC = -20341.34883145
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20781869
PAW double counting = 18915.85252276 -18771.39480142
entropy T*S EENTRO = 0.04948985
eigenvalues EBANDS = -2134.30015680
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48371448 eV
energy without entropy = -383.53320433 energy(sigma->0) = -383.50021110
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2068033E-04 (-0.9579928E-07)
number of electron 184.0000016 magnetization
augmentation part 6.1514714 magnetization
Broyden mixing:
rms(total) = 0.97338E-04 rms(broyden)= 0.97268E-04
rms(prec ) = 0.11360E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7441
8.7403 6.2941 4.0446 2.5738 2.5738 2.0322 1.5012 1.5012 1.1431 1.1431
1.1863 1.1863 0.3870 0.3870 0.3750 0.9730 0.9730 0.9982 0.9982 0.7101
0.7101 0.8140 0.8140 0.7720 0.7720
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13985.20853828
-Hartree energ DENC = -20341.35587974
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20785928
PAW double counting = 18915.96627946 -18771.50852608
entropy T*S EENTRO = 0.04948980
eigenvalues EBANDS = -2134.29320176
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48373517 eV
energy without entropy = -383.53322496 energy(sigma->0) = -383.50023176
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.1564343E-04 (-0.6025423E-07)
number of electron 184.0000016 magnetization
augmentation part 6.1514693 magnetization
Broyden mixing:
rms(total) = 0.48155E-04 rms(broyden)= 0.47664E-04
rms(prec ) = 0.57215E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7734
8.8796 6.4925 4.3403 2.5790 2.4351 2.4351 2.1094 1.1440 1.1440 1.2995
1.2995 1.2472 0.3870 0.3870 0.3750 0.9714 0.9714 1.0332 1.0332 0.8856
0.8856 0.7104 0.7104 0.8045 0.8045 0.7436
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13985.20853828
-Hartree energ DENC = -20341.35974778
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20791289
PAW double counting = 18916.06346213 -18771.60569134
entropy T*S EENTRO = 0.04949237
eigenvalues EBANDS = -2134.28942296
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48375081 eV
energy without entropy = -383.53324318 energy(sigma->0) = -383.50024827
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.8993244E-05 (-0.3527468E-07)
number of electron 184.0000016 magnetization
augmentation part 6.1514693 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13985.20853828
-Hartree energ DENC = -20341.36118074
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20788037
PAW double counting = 18916.09165036 -18771.63387412
entropy T*S EENTRO = 0.04949437
eigenvalues EBANDS = -2134.28797392
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48375980 eV
energy without entropy = -383.53325417 energy(sigma->0) = -383.50025793
--------------------------------------------------------------------------------------------------------
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 -57.5887 2 -57.4187 3 -57.9664 4 -57.6549 5 -57.5811
6 -58.0268 7 -93.0766 8 -93.5185 9 -93.0598 10 -92.7960
11 -92.7851 12 -93.1857 13 -93.5798 14 -93.1427 15 -92.7827
16 -92.8805 17 -79.3765 18 -79.7292 19 -80.4243 20 -80.2499
21 -79.5075 22 -79.8311 23 -80.5060 24 -80.2740 25 -71.9857
26 -72.2315 27 -72.2686 28 -71.9607 29 -72.1769 30 -72.3155
31 -41.7087 32 -41.6156 33 -43.4438 34 -41.2159 35 -41.1724
36 -41.2741 37 -41.7618 38 -41.7953 39 -41.7296 40 -44.7349
41 -44.6864 42 -39.7796 43 -39.7623 44 -39.7202 45 -39.7947
46 -39.7165 47 -39.8194 48 -42.9326 49 -42.9197 50 -42.9069
51 -42.9966 52 -41.7807 53 -41.6868 54 -43.5395 55 -41.3903
56 -41.3312 57 -41.4660 58 -41.8120 59 -41.8457 60 -41.7964
61 -44.8198 62 -44.7348 63 -39.8483 64 -39.8638 65 -39.7977
66 -39.7430 67 -39.8320 68 -39.8545 69 -43.0918 70 -43.1434
71 -43.0095 72 -42.9493
E-fermi : -5.1999 XC(G=0): -1.0371 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0598 2.00000
2 -24.9992 2.00000
3 -24.4986 2.00000
4 -24.4502 2.00000
5 -24.1677 2.00000
6 -24.0719 2.00000
7 -23.6594 2.00000
8 -23.5445 2.00000
9 -20.5303 2.00000
10 -20.5193 2.00000
11 -20.3659 2.00000
12 -20.3285 2.00000
13 -19.5984 2.00000
14 -19.5406 2.00000
15 -17.2977 2.00000
16 -17.2271 2.00000
17 -16.8104 2.00000
18 -16.7012 2.00000
19 -16.4101 2.00000
20 -16.2761 2.00000
21 -13.7208 2.00000
22 -13.5947 2.00000
23 -13.3783 2.00000
24 -13.2445 2.00000
25 -12.8115 2.00000
26 -12.7721 2.00000
27 -12.5539 2.00000
28 -12.5084 2.00000
29 -12.2726 2.00000
30 -12.1576 2.00000
31 -11.7093 2.00000
32 -11.6417 2.00000
33 -11.5234 2.00000
34 -11.3714 2.00000
35 -11.3532 2.00000
36 -11.3025 2.00000
37 -10.5603 2.00000
38 -10.5278 2.00000
39 -10.2418 2.00000
40 -10.1800 2.00000
41 -10.0087 2.00000
42 -9.9254 2.00000
43 -9.8520 2.00000
44 -9.7846 2.00000
45 -9.6605 2.00000
46 -9.6363 2.00000
47 -9.5557 2.00000
48 -9.4980 2.00000
49 -9.4628 2.00000
50 -9.3851 2.00000
51 -9.2851 2.00000
52 -9.1773 2.00000
53 -9.1528 2.00000
54 -9.0979 2.00000
55 -9.0799 2.00000
56 -8.9532 2.00000
57 -8.7992 2.00000
58 -8.7245 2.00000
59 -8.6470 2.00000
60 -8.6442 2.00000
61 -8.4814 2.00000
62 -8.4447 2.00000
63 -8.2384 2.00000
64 -8.1987 2.00000
65 -8.1129 2.00000
66 -8.0803 2.00000
67 -7.9404 2.00000
68 -7.9294 2.00000
69 -7.8587 2.00000
70 -7.7938 2.00000
71 -7.5458 2.00000
72 -7.4762 2.00000
73 -7.4313 2.00000
74 -7.3538 2.00000
75 -7.2040 2.00000
76 -7.0940 2.00000
77 -7.0649 2.00000
78 -7.0359 2.00000
79 -6.8786 2.00000
80 -6.8607 2.00000
81 -6.7662 2.00000
82 -6.7359 2.00000
83 -6.6953 2.00000
84 -6.5757 2.00000
85 -6.1061 2.00000
86 -6.0582 2.00000
87 -5.9596 2.00000
88 -5.9040 2.00001
89 -5.4091 2.05853
90 -5.3928 2.04210
91 -5.3651 1.99296
92 -5.3361 1.90640
93 -0.8299 -0.00000
94 -0.7671 -0.00000
95 -0.3736 -0.00000
96 -0.3385 -0.00000
97 -0.2029 -0.00000
98 -0.1065 -0.00000
99 -0.0578 -0.00000
100 -0.0394 -0.00000
101 0.1441 0.00000
102 0.2417 0.00000
103 0.2855 0.00000
104 0.3321 0.00000
105 0.3735 0.00000
106 0.4089 0.00000
107 0.5102 0.00000
108 0.5216 0.00000
109 0.5446 0.00000
110 0.6024 0.00000
111 0.6306 0.00000
112 0.6596 0.00000
113 0.6738 0.00000
114 0.6989 0.00000
115 0.7503 0.00000
116 0.7670 0.00000
117 0.8033 0.00000
118 0.8143 0.00000
119 0.8321 0.00000
120 0.8453 0.00000
121 0.9067 0.00000
122 0.9209 0.00000
123 0.9257 0.00000
124 1.0416 0.00000
125 1.0518 0.00000
126 1.0825 0.00000
127 1.0932 0.00000
128 1.1123 0.00000
129 1.1498 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
10.180 13.537 0.001 0.003 -0.001 -0.004 -0.010 0.003
13.537 18.000 0.002 0.004 -0.001 -0.006 -0.014 0.005
0.001 0.002 -4.317 0.001 -0.003 8.447 -0.003 0.005
0.003 0.004 0.001 -4.314 0.001 -0.003 8.442 -0.002
-0.001 -0.001 -0.003 0.001 -4.310 0.005 -0.002 8.435
-0.004 -0.006 8.447 -0.003 0.005 -18.664 0.005 -0.010
-0.010 -0.014 -0.003 8.442 -0.002 0.005 -18.654 0.003
0.003 0.005 0.005 -0.002 8.435 -0.010 0.003 -18.642
total augmentation occupancy for first ion, spin component: 1
7.253 -3.073 0.100 0.203 -0.036 0.015 0.032 -0.006
-3.073 1.330 -0.076 -0.160 0.035 -0.008 -0.018 0.004
0.100 -0.076 1.591 -0.000 -0.005 0.137 -0.003 0.005
0.203 -0.160 -0.000 1.587 0.002 -0.003 0.131 -0.002
-0.036 0.035 -0.005 0.002 1.600 0.005 -0.002 0.124
0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001
0.032 -0.018 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.006 0.004 0.005 -0.002 0.124 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 5032.79147 3712.34631 5240.05801 605.53006 -443.60094 1362.11935
Hartree 7026.95885 5837.65300 7476.74675 509.50409 -374.81011 1319.85937
E(xc) -723.87013 -724.09837 -723.90065 0.28572 -0.30381 -0.11071
Local -14051.62279-11537.86181-14684.32778 -1107.86586 797.32662 -2684.53626
n-local -65.76000 -63.06404 -64.94154 -0.26720 -0.02361 -1.51966
augment 11.00350 10.21062 10.08974 -0.33077 1.44478 -0.02013
Kinetic 2746.75662 2741.79355 2721.84122 -7.12199 20.31289 4.26992
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.9797329 -10.2579877 -11.6715127 -0.2659366 0.3458211 0.0618965
in kB -1.9546088 -1.8261239 -2.0777592 -0.0473419 0.0615630 0.0110188
external PRESSURE = -1.9528307 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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0.539E+02 0.182E+03 0.262E+02 -.536E+02 -.179E+03 -.259E+02 -.323E+00 -.302E+01 -.315E+00 0.125E-03 0.213E-04 0.585E-04
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-.366E+02 -.616E+02 0.749E+02 0.397E+02 0.683E+02 -.778E+02 -.309E+01 -.678E+01 0.295E+01 -.319E-04 -.130E-04 -.170E-04
0.157E+02 -.418E+01 -.807E+02 -.158E+02 0.325E+01 0.860E+02 0.907E-01 0.931E+00 -.529E+01 -.576E-04 0.370E-04 0.569E-05
0.442E+02 0.257E+02 0.614E+01 -.474E+02 -.294E+02 -.846E+01 0.320E+01 0.370E+01 0.233E+01 -.108E-03 0.295E-04 -.521E-04
0.418E+02 -.638E+02 -.932E+01 -.440E+02 0.686E+02 0.847E+01 0.218E+01 -.478E+01 0.850E+00 -.654E-04 0.730E-05 -.211E-04
0.112E+02 -.816E+02 0.140E+02 -.114E+02 0.865E+02 -.162E+02 0.158E+00 -.492E+01 0.215E+01 -.196E-04 -.549E-04 0.230E-04
0.440E+01 -.352E+02 -.734E+02 -.416E+01 0.358E+02 0.786E+02 -.233E+00 -.572E+00 -.532E+01 -.226E-04 -.183E-04 0.634E-05
0.624E+02 -.143E+02 -.526E+00 -.671E+02 0.120E+02 -.568E+00 0.475E+01 0.232E+01 0.110E+01 -.869E-05 -.144E-04 0.108E-04
-.357E+02 -.882E+02 0.869E+02 0.378E+02 0.944E+02 -.919E+02 -.209E+01 -.623E+01 0.505E+01 -.195E-04 -.557E-04 -.970E-05
-.370E+02 -.896E+02 -.719E+02 0.373E+02 0.956E+02 0.777E+02 -.349E+00 -.601E+01 -.578E+01 -.106E-04 -.294E-04 0.823E-05
-.458E+02 0.148E+02 0.511E+02 0.465E+02 -.150E+02 -.539E+02 -.697E+00 0.156E+00 0.295E+01 0.464E-04 0.690E-04 -.544E-04
-.707E+02 0.255E+02 -.191E+02 0.732E+02 -.264E+02 0.208E+02 -.245E+01 0.842E+00 -.171E+01 0.840E-04 0.229E-04 -.486E-05
0.380E+02 0.427E+02 -.458E+00 -.406E+02 -.440E+02 0.142E+01 0.262E+01 0.131E+01 -.967E+00 -.152E-03 0.118E-04 0.130E-04
0.758E+01 0.709E+00 0.517E+02 -.811E+01 0.102E+01 -.541E+02 0.542E+00 -.177E+01 0.246E+01 -.905E-04 0.106E-03 -.642E-04
0.385E+02 -.288E+01 -.272E+02 -.408E+02 0.491E+01 0.274E+02 0.234E+01 -.201E+01 -.242E+00 -.121E-03 0.642E-04 -.112E-04
0.186E+02 0.565E+02 -.249E+02 -.197E+02 -.594E+02 0.253E+02 0.107E+01 0.287E+01 -.413E+00 -.771E-04 -.468E-04 0.104E-04
-.256E+02 -.594E+02 -.553E+02 0.270E+02 0.673E+02 0.573E+02 -.114E+01 -.726E+01 -.177E+01 0.968E-05 0.122E-03 0.383E-04
-.755E+02 0.587E+02 -.457E+02 0.822E+02 -.636E+02 0.475E+02 -.594E+01 0.452E+01 -.165E+01 0.863E-04 -.434E-04 0.332E-04
-.701E+02 0.116E+02 0.642E+02 0.752E+02 -.101E+02 -.689E+02 -.518E+01 -.151E+01 0.471E+01 0.207E-03 0.714E-04 -.176E-03
-.344E+02 0.826E+02 -.323E+02 0.362E+02 -.876E+02 0.363E+02 -.190E+01 0.526E+01 -.415E+01 0.775E-04 -.193E-03 0.158E-03
-----------------------------------------------------------------------------------------------
0.389E+02 -.594E+02 -.338E+02 -.284E-12 0.199E-12 -.355E-12 -.389E+02 0.594E+02 0.339E+02 -.998E-03 0.225E-02 -.151E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.15589 10.57851 4.64370 0.030170 -0.010592 0.016911
7.70950 7.96788 3.92309 -0.008309 0.015356 -0.000921
3.80316 9.14993 3.16928 -0.009932 -0.008208 -0.005548
19.65800 12.74835 7.53968 0.001765 -0.018313 -0.007565
16.76374 11.58711 7.58177 -0.026921 -0.004276 0.011715
18.15165 15.49001 7.54185 0.006237 0.000739 -0.011978
7.77238 9.83251 4.02308 -0.012072 -0.033003 -0.060455
4.75093 10.74328 3.43436 0.003978 -0.021064 -0.000238
10.51836 10.82310 5.16595 0.000449 -0.050687 0.011158
13.18975 9.52079 5.16418 -0.016127 0.061995 0.036467
10.95413 8.47838 7.03208 -0.016469 0.002917 -0.043686
18.47083 11.46742 6.83402 0.017429 0.049022 -0.013454
19.57720 14.47878 6.86612 0.086356 0.107863 0.060256
19.38301 8.41651 6.77790 0.044386 -0.029413 -0.220530
17.43898 6.39012 5.71407 -0.252284 -0.002369 -0.283988
17.27518 7.29555 8.62879 0.428340 0.034385 0.315320
8.14624 10.47670 2.54567 0.059137 -0.026985 0.052651
8.97669 10.23948 5.08050 -0.012410 0.015458 0.010593
5.47782 11.25398 2.01481 -0.031181 0.060077 -0.052122
3.69420 11.96378 3.85121 -0.037372 0.010339 0.010877
18.37526 11.63656 5.19053 0.017172 0.026830 -0.009808
19.07328 9.97610 7.18850 -0.027166 -0.010390 0.043418
19.45027 14.26045 5.21119 -0.006026 0.018137 -0.063745
21.00581 15.31677 7.09297 -0.079845 -0.111807 -0.070757
11.56322 9.56768 5.79050 -0.021600 -0.053253 0.034457
10.06894 9.22506 8.31163 0.092314 0.052355 0.054641
13.84902 11.11516 5.25257 0.074827 0.003697 -0.125823
18.02442 7.36641 7.03075 0.009974 0.157214 0.409459
18.35652 7.68572 9.93786 -1.228052 -0.279434 -0.781722
18.46379 5.13009 5.13547 0.236008 -0.363556 0.183785
5.80702 10.00911 5.52232 0.001668 0.005207 0.013591
6.39367 11.59586 5.00273 -0.010102 0.002886 -0.001642
7.38990 10.89651 2.08798 -0.052809 0.007260 -0.018014
7.55163 7.50194 4.90695 -0.006973 0.009307 0.011212
8.66052 7.58630 3.52185 0.004766 -0.006546 -0.007596
6.90646 7.63335 3.24850 0.003031 -0.008558 0.001088
3.01075 9.27835 2.41524 0.005710 -0.003793 0.009592
3.33221 8.79613 4.10016 0.001169 0.001629 -0.006309
4.47351 8.35174 2.81517 -0.007187 0.007502 0.005609
4.92114 11.72564 1.37325 0.033895 -0.031954 0.040455
2.84063 11.71271 4.23666 0.023062 0.006134 -0.011964
11.01271 11.22557 3.82334 0.017679 0.019991 -0.053015
10.48195 11.99647 6.08212 -0.012309 0.033161 0.031680
13.90800 8.47299 5.95116 0.021668 -0.027801 0.016730
13.24943 9.17057 3.71608 -0.009910 -0.012975 -0.045213
10.01344 7.49524 6.42171 0.004261 -0.004108 0.000551
12.13942 7.79076 7.61689 -0.006505 0.017607 0.005936
9.12218 9.55231 8.13701 -0.044154 0.002148 -0.013090
10.54170 9.84591 8.96818 -0.033385 -0.052618 -0.050808
14.54531 11.41340 4.57009 -0.048681 -0.033573 0.037629
14.00947 11.56770 6.14771 0.002181 0.024180 0.068844
19.53658 12.77490 8.63543 0.014252 0.015994 0.029114
20.68225 12.38155 7.34798 -0.004118 -0.009219 -0.000236
18.76039 12.47363 4.85329 -0.025076 -0.031380 0.026372
16.75642 11.40079 8.66628 0.033000 -0.002746 -0.010992
16.11382 10.83725 7.10582 -0.026094 -0.006840 0.011733
16.32149 12.57991 7.40331 0.004958 -0.006577 -0.002111
18.13053 16.49784 7.09771 -0.002059 -0.015248 0.008579
18.21409 15.60341 8.63617 0.008880 -0.004120 -0.020751
17.18856 15.00789 7.31610 -0.003821 0.003244 0.001409
19.69633 15.00536 4.63909 -0.006747 -0.023930 0.023264
21.01751 16.00799 7.77002 -0.000959 0.058584 0.057015
19.72456 8.31428 5.31839 0.000746 0.011848 0.109567
20.55904 8.00990 7.59595 0.011415 -0.014970 0.025172
16.17780 5.75926 6.20813 0.040405 0.013502 -0.003757
17.18958 7.25130 4.51811 0.012500 -0.036841 0.057191
16.15579 8.27356 8.74066 -0.015618 0.023061 -0.023936
16.77358 5.90207 8.81543 0.012916 0.023018 -0.012039
18.51915 8.64758 10.16395 0.191738 0.604572 0.192902
19.13974 7.10295 10.14335 0.705564 -0.417257 0.200906
19.20992 5.34920 4.47776 -0.039340 0.011920 0.006326
18.75394 4.36472 5.75499 -0.122395 0.255261 -0.210362
-----------------------------------------------------------------------------------
total drift: -0.029847 -0.023058 0.031081
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.4837598019 eV
energy without entropy= -383.5332541714 energy(sigma->0) = -383.50025793
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.672 1.492 0.013 2.177
2 0.672 1.505 0.017 2.194
3 0.672 1.504 0.017 2.192
4 0.672 1.494 0.013 2.179
5 0.672 1.505 0.017 2.195
6 0.671 1.503 0.017 2.192
7 0.667 0.959 0.333 1.958
8 0.672 0.959 0.318 1.949
9 0.678 0.963 0.267 1.907
10 0.679 0.985 0.239 1.903
11 0.679 0.980 0.234 1.893
12 0.666 0.961 0.336 1.962
13 0.672 0.958 0.317 1.947
14 0.673 0.965 0.275 1.913
15 0.679 0.986 0.241 1.906
16 0.678 0.970 0.228 1.876
17 1.243 2.950 0.010 4.204
18 1.236 2.971 0.005 4.212
19 1.242 2.953 0.010 4.204
20 1.245 2.944 0.010 4.199
21 1.244 2.948 0.010 4.202
22 1.234 2.979 0.005 4.217
23 1.242 2.953 0.010 4.204
24 1.245 2.943 0.010 4.199
25 0.974 2.194 0.006 3.173
26 0.964 2.232 0.014 3.210
27 0.964 2.235 0.014 3.212
28 0.975 2.198 0.006 3.179
29 0.960 2.253 0.014 3.228
30 0.965 2.228 0.014 3.206
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.149 0.006 0.000 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.164
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.154 0.006 0.000 0.160
41 0.155 0.006 0.000 0.161
42 0.152 0.001 0.000 0.152
43 0.153 0.001 0.000 0.153
44 0.152 0.001 0.000 0.152
45 0.152 0.001 0.000 0.152
46 0.152 0.001 0.000 0.153
47 0.151 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 0.160 0.004 0.000 0.164
51 0.162 0.004 0.000 0.166
52 0.159 0.002 0.000 0.162
53 0.158 0.002 0.000 0.161
54 0.148 0.006 0.000 0.154
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 0.163
59 0.161 0.002 0.000 0.163
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 0.162
63 0.151 0.001 0.000 0.152
64 0.153 0.001 0.000 0.153
65 0.151 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.152
68 0.152 0.001 0.000 0.152
69 0.165 0.004 0.000 0.170
70 0.166 0.004 0.000 0.171
71 0.161 0.004 0.000 0.165
72 0.159 0.004 0.000 0.163
--------------------------------------------------
tot 33.11 55.78 3.03 91.91
total amount of memory used by VASP MPI-rank0 563005. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7973. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 684.646
User time (sec): 618.658
System time (sec): 65.988
Elapsed time (sec): 687.665
Maximum memory used (kb): 1304632.
Average memory used (kb): N/A
Minor page faults: 369472
Major page faults: 0
Voluntary context switches: 11866