iterations/neb0_image04_iter66_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 11:48:54
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 0.211 0.528 0.319- 31 1.10 32 1.11 8 1.86 7 1.88
2 0.263 0.397 0.272- 34 1.10 35 1.10 36 1.10 7 1.87
3 0.133 0.456 0.221- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.652 0.640 0.493- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.557 0.581 0.506- 57 1.10 55 1.10 56 1.10 12 1.86
6 0.599 0.776 0.492- 60 1.10 59 1.10 58 1.10 13 1.88
7 0.265 0.490 0.277- 18 1.65 17 1.65 2 1.87 1 1.88
8 0.164 0.536 0.238- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.356 0.540 0.354- 42 1.49 43 1.49 18 1.65 25 1.75
10 0.443 0.474 0.348- 45 1.50 44 1.50 27 1.73 25 1.74
11 0.370 0.422 0.478- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.612 0.575 0.449- 22 1.65 21 1.66 5 1.86 4 1.88
13 0.648 0.726 0.447- 24 1.67 23 1.67 4 1.86 6 1.88
14 0.641 0.422 0.442- 64 1.49 63 1.49 22 1.64 28 1.74
15 0.575 0.321 0.371- 66 1.49 65 1.49 30 1.73 28 1.76
16 0.570 0.366 0.566- 68 1.49 67 1.49 29 1.72 28 1.76
17 0.277 0.520 0.178- 33 0.98 7 1.65
18 0.304 0.512 0.348- 9 1.65 7 1.65
19 0.189 0.563 0.144- 40 0.97 8 1.68
20 0.129 0.596 0.267- 41 0.97 8 1.67
21 0.604 0.584 0.341- 54 0.98 12 1.66
22 0.632 0.500 0.470- 14 1.64 12 1.65
23 0.644 0.714 0.337- 61 0.97 13 1.67
24 0.694 0.769 0.463- 62 0.97 13 1.67
25 0.390 0.476 0.394- 10 1.74 9 1.75 11 1.76
26 0.341 0.460 0.564- 49 1.02 48 1.02 11 1.72
27 0.460 0.556 0.346- 51 1.02 50 1.02 10 1.73
28 0.595 0.371 0.460- 14 1.74 15 1.76 16 1.76
29 0.605 0.385 0.653- 69 1.02 70 1.02 16 1.72
30 0.610 0.258 0.333- 72 1.02 71 1.02 15 1.73
31 0.200 0.499 0.378- 1 1.10
32 0.219 0.578 0.342- 1 1.11
33 0.252 0.543 0.148- 17 0.98
34 0.257 0.373 0.337- 2 1.10
35 0.295 0.377 0.245- 2 1.10
36 0.236 0.380 0.226- 2 1.10
37 0.106 0.463 0.171- 3 1.10
38 0.117 0.439 0.283- 3 1.10
39 0.155 0.416 0.198- 3 1.10
40 0.170 0.586 0.101- 19 0.97
41 0.101 0.583 0.293- 20 0.97
42 0.372 0.561 0.264- 9 1.49
43 0.355 0.599 0.416- 9 1.49
44 0.470 0.426 0.403- 10 1.50
45 0.445 0.451 0.253- 10 1.50
46 0.339 0.373 0.439- 11 1.49
47 0.410 0.389 0.517- 11 1.49
48 0.310 0.476 0.552- 26 1.02
49 0.357 0.491 0.607- 26 1.02
50 0.489 0.567 0.310- 27 1.02
51 0.461 0.581 0.405- 27 1.02
52 0.647 0.641 0.566- 4 1.10
53 0.687 0.623 0.481- 4 1.10
54 0.618 0.624 0.315- 21 0.98
55 0.559 0.575 0.579- 5 1.10
56 0.538 0.538 0.479- 5 1.10
57 0.540 0.627 0.489- 5 1.10
58 0.598 0.826 0.463- 6 1.10
59 0.602 0.781 0.565- 6 1.10
60 0.567 0.752 0.477- 6 1.10
61 0.651 0.752 0.299- 23 0.97
62 0.695 0.803 0.509- 24 0.97
63 0.652 0.417 0.346- 14 1.49
64 0.680 0.400 0.497- 14 1.49
65 0.533 0.289 0.404- 15 1.49
66 0.567 0.364 0.291- 15 1.49
67 0.532 0.414 0.574- 16 1.49
68 0.554 0.296 0.578- 16 1.49
69 0.612 0.434 0.668- 29 1.02
70 0.632 0.356 0.667- 29 1.02
71 0.634 0.269 0.288- 30 1.02
72 0.619 0.219 0.373- 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)
0.211303450 0.527565100 0.318722380
0.262914250 0.396605520 0.271647750
0.132833470 0.456405270 0.220900320
0.652334430 0.639805300 0.493224840
0.557283650 0.580513760 0.505645150
0.599334570 0.775536370 0.491855800
0.264805550 0.489784000 0.277165610
0.164477280 0.536022390 0.238450130
0.355812990 0.540331030 0.353642190
0.442994370 0.473991870 0.347993170
0.370477260 0.422218430 0.478237060
0.612430160 0.575430190 0.449476720
0.647635960 0.726064050 0.447336240
0.640674140 0.421806190 0.442398720
0.574970310 0.321325790 0.370991070
0.570131200 0.365836500 0.566441610
0.276972410 0.520219260 0.177619100
0.304245100 0.512063900 0.348042330
0.188554870 0.562578550 0.144097300
0.129030970 0.596491360 0.267472680
0.604380570 0.583985340 0.340860540
0.632380010 0.500217380 0.470454260
0.643992400 0.713926150 0.337192660
0.694481800 0.769284730 0.462628850
0.389864710 0.476197070 0.394249540
0.341397350 0.460074560 0.563579290
0.460430910 0.556344060 0.345738480
0.594666300 0.370637450 0.459811910
0.605205810 0.385117930 0.653376030
0.609632610 0.258272370 0.333209590
0.199687770 0.499436630 0.377634170
0.219493490 0.578427280 0.342408730
0.252081670 0.543069590 0.148393470
0.257433750 0.373336270 0.337142330
0.294523460 0.377312810 0.244849360
0.236175050 0.380077720 0.226463760
0.106376880 0.463045570 0.170864630
0.117147420 0.439307540 0.283289220
0.154849740 0.416029090 0.197600680
0.169862760 0.585662360 0.101317440
0.100708590 0.583063090 0.292687010
0.372340810 0.560596440 0.264219350
0.355143590 0.598588510 0.415858390
0.469832350 0.426318820 0.403347080
0.444993560 0.450667870 0.253336120
0.339199570 0.372626940 0.438674890
0.410263400 0.388602030 0.516955980
0.309727040 0.476271990 0.552309260
0.357001350 0.491006190 0.607408750
0.488696910 0.567065340 0.310498330
0.461277660 0.580688790 0.405365230
0.647428300 0.641089800 0.566064010
0.686902320 0.623110790 0.481451990
0.618193500 0.623880600 0.314977030
0.558560320 0.575364730 0.578767120
0.537864980 0.538335930 0.478599410
0.540017010 0.627177610 0.488956250
0.598477660 0.826110420 0.462705580
0.601556860 0.781317620 0.564744060
0.567075140 0.751774740 0.477299850
0.650719280 0.751503160 0.298530370
0.694721370 0.802838930 0.509367100
0.651769060 0.416820340 0.345540250
0.679546050 0.400485190 0.497350180
0.533236380 0.289260440 0.403908040
0.566800480 0.363985300 0.291370280
0.532351340 0.414194190 0.573864800
0.553503780 0.295946000 0.577695830
0.611531640 0.433823570 0.667604950
0.632330240 0.356391030 0.666795760
0.634047750 0.268697090 0.288132470
0.618578650 0.219342690 0.372997350
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)
0.21130345 0.52756510 0.31872238
0.26291425 0.39660552 0.27164775
0.13283347 0.45640527 0.22090032
0.65233443 0.63980530 0.49322484
0.55728365 0.58051376 0.50564515
0.59933457 0.77553637 0.49185580
0.26480555 0.48978400 0.27716561
0.16447728 0.53602239 0.23845013
0.35581299 0.54033103 0.35364219
0.44299437 0.47399187 0.34799317
0.37047726 0.42221843 0.47823706
0.61243016 0.57543019 0.44947672
0.64763596 0.72606405 0.44733624
0.64067414 0.42180619 0.44239872
0.57497031 0.32132579 0.37099107
0.57013120 0.36583650 0.56644161
0.27697241 0.52021926 0.17761910
0.30424510 0.51206390 0.34804233
0.18855487 0.56257855 0.14409730
0.12903097 0.59649136 0.26747268
0.60438057 0.58398534 0.34086054
0.63238001 0.50021738 0.47045426
0.64399240 0.71392615 0.33719266
0.69448180 0.76928473 0.46262885
0.38986471 0.47619707 0.39424954
0.34139735 0.46007456 0.56357929
0.46043091 0.55634406 0.34573848
0.59466630 0.37063745 0.45981191
0.60520581 0.38511793 0.65337603
0.60963261 0.25827237 0.33320959
0.19968777 0.49943663 0.37763417
0.21949349 0.57842728 0.34240873
0.25208167 0.54306959 0.14839347
0.25743375 0.37333627 0.33714233
0.29452346 0.37731281 0.24484936
0.23617505 0.38007772 0.22646376
0.10637688 0.46304557 0.17086463
0.11714742 0.43930754 0.28328922
0.15484974 0.41602909 0.19760068
0.16986276 0.58566236 0.10131744
0.10070859 0.58306309 0.29268701
0.37234081 0.56059644 0.26421935
0.35514359 0.59858851 0.41585839
0.46983235 0.42631882 0.40334708
0.44499356 0.45066787 0.25333612
0.33919957 0.37262694 0.43867489
0.41026340 0.38860203 0.51695598
0.30972704 0.47627199 0.55230926
0.35700135 0.49100619 0.60740875
0.48869691 0.56706534 0.31049833
0.46127766 0.58068879 0.40536523
0.64742830 0.64108980 0.56606401
0.68690232 0.62311079 0.48145199
0.61819350 0.62388060 0.31497703
0.55856032 0.57536473 0.57876712
0.53786498 0.53833593 0.47859941
0.54001701 0.62717761 0.48895625
0.59847766 0.82611042 0.46270558
0.60155686 0.78131762 0.56474406
0.56707514 0.75177474 0.47729985
0.65071928 0.75150316 0.29853037
0.69472137 0.80283893 0.50936710
0.65176906 0.41682034 0.34554025
0.67954605 0.40048519 0.49735018
0.53323638 0.28926044 0.40390804
0.56680048 0.36398530 0.29137028
0.53235134 0.41419419 0.57386480
0.55350378 0.29594600 0.57769583
0.61153164 0.43382357 0.66760495
0.63233024 0.35639103 0.66679576
0.63404775 0.26869709 0.28813247
0.61857865 0.21934269 0.37299735
position of ions in cartesian coordinates (Angst):
6.33910350 10.55130200 4.78083570
7.88742750 7.93211040 4.07471625
3.98500410 9.12810540 3.31350480
19.57003290 12.79610600 7.39837260
16.71850950 11.61027520 7.58467725
17.98003710 15.51072740 7.37783700
7.94416650 9.79568000 4.15748415
4.93431840 10.72044780 3.57675195
10.67438970 10.80662060 5.30463285
13.28983110 9.47983740 5.21989755
11.11431780 8.44436860 7.17355590
18.37290480 11.50860380 6.74215080
19.42907880 14.52128100 6.71004360
19.22022420 8.43612380 6.63598080
17.24910930 6.42651580 5.56486605
17.10393600 7.31673000 8.49662415
8.30917230 10.40438520 2.66428650
9.12735300 10.24127800 5.22063495
5.65664610 11.25157100 2.16145950
3.87092910 11.92982720 4.01209020
18.13141710 11.67970680 5.11290810
18.97140030 10.00434760 7.05681390
19.31977200 14.27852300 5.05788990
20.83445400 15.38569460 6.93943275
11.69594130 9.52394140 5.91374310
10.24192050 9.20149120 8.45368935
13.81292730 11.12688120 5.18607720
17.83998900 7.41274900 6.89717865
18.15617430 7.70235860 9.80064045
18.28897830 5.16544740 4.99814385
5.99063310 9.98873260 5.66451255
6.58480470 11.56854560 5.13613095
7.56245010 10.86139180 2.22590205
7.72301250 7.46672540 5.05713495
8.83570380 7.54625620 3.67274040
7.08525150 7.60155440 3.39695640
3.19130640 9.26091140 2.56296945
3.51442260 8.78615080 4.24933830
4.64549220 8.32058180 2.96401020
5.09588280 11.71324720 1.51976160
3.02125770 11.66126180 4.39030515
11.17022430 11.21192880 3.96329025
10.65430770 11.97177020 6.23787585
14.09497050 8.52637640 6.05020620
13.34980680 9.01335740 3.80004180
10.17598710 7.45253880 6.58012335
12.30790200 7.77204060 7.75433970
9.29181120 9.52543980 8.28463890
10.71004050 9.82012380 9.11113125
14.66090730 11.34130680 4.65747495
13.83832980 11.61377580 6.08047845
19.42284900 12.82179600 8.49096015
20.60706960 12.46221580 7.22177985
18.54580500 12.47761200 4.72465545
16.75680960 11.50729460 8.68150680
16.13594940 10.76671860 7.17899115
16.20051030 12.54355220 7.33434375
17.95432980 16.52220840 6.94058370
18.04670580 15.62635240 8.47116090
17.01225420 15.03549480 7.15949775
19.52157840 15.03006320 4.47795555
20.84164110 16.05677860 7.64050650
19.55307180 8.33640680 5.18310375
20.38638150 8.00970380 7.46025270
15.99709140 5.78520880 6.05862060
17.00401440 7.27970600 4.37055420
15.97054020 8.28388380 8.60797200
16.60511340 5.91892000 8.66543745
18.34594920 8.67647140 10.01407425
18.96990720 7.12782060 10.00193640
19.02143250 5.37394180 4.32198705
18.55735950 4.38685380 5.59496025
--------------------------------------------------------------------------------------------------------
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 563004. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7972. 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 2380
Maximum index for augmentation-charges 1421 (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) : 0.1448274E+04 (-0.4420938E+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 = 14374.19348007
-Hartree energ DENC = -19891.69005994
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.87866439
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01525844
eigenvalues EBANDS = -1103.97297505
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1448.27432009 eV
energy without entropy = 1448.25906165 energy(sigma->0) = 1448.26923395
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.1217514E+04 (-0.1140379E+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 = 14374.19348007
-Hartree energ DENC = -19891.69005994
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.87866439
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04599291
eigenvalues EBANDS = -2321.51724921
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 230.76078041 eV
energy without entropy = 230.71478750 energy(sigma->0) = 230.74544944
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.5952701E+03 (-0.5919596E+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 = 14374.19348007
-Hartree energ DENC = -19891.69005994
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.87866439
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03191435
eigenvalues EBANDS = -2916.77325871
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -364.50930765 eV
energy without entropy = -364.54122200 energy(sigma->0) = -364.51994577
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.6893208E+02 (-0.6868004E+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 = 14374.19348007
-Hartree energ DENC = -19891.69005994
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.87866439
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03685672
eigenvalues EBANDS = -2985.71027895
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.44138552 eV
energy without entropy = -433.47824224 energy(sigma->0) = -433.45367109
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1544088E+01 (-0.1541586E+01)
number of electron 184.0000046 magnetization
augmentation part 8.2863932 magnetization
Broyden mixing:
rms(total) = 0.42653E+01 rms(broyden)= 0.42629E+01
rms(prec ) = 0.44254E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14374.19348007
-Hartree energ DENC = -19891.69005994
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.87866439
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03749653
eigenvalues EBANDS = -2987.25500695
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.98547372 eV
energy without entropy = -435.02297024 energy(sigma->0) = -434.99797256
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4596215E+02 (-0.1489407E+02)
number of electron 184.0000037 magnetization
augmentation part 6.3864858 magnetization
Broyden mixing:
rms(total) = 0.20809E+01 rms(broyden)= 0.20801E+01
rms(prec ) = 0.21191E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1505
1.1505
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14374.19348007
-Hartree energ DENC = -20320.49971425
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.19614334
PAW double counting = 10132.47371686 -9986.98715250
entropy T*S EENTRO = 0.03429818
eigenvalues EBANDS = -2532.67579796
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.02332065 eV
energy without entropy = -389.05761883 energy(sigma->0) = -389.03475338
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3475334E+01 (-0.1305582E+01)
number of electron 184.0000037 magnetization
augmentation part 6.0968943 magnetization
Broyden mixing:
rms(total) = 0.10402E+01 rms(broyden)= 0.10400E+01
rms(prec ) = 0.10653E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2898
1.2898 1.2898
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14374.19348007
-Hartree energ DENC = -20462.96213987
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.39431156
PAW double counting = 15032.94559670 -14888.17499559
entropy T*S EENTRO = 0.02299560
eigenvalues EBANDS = -2394.20894049
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.54798642 eV
energy without entropy = -385.57098202 energy(sigma->0) = -385.55565162
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1470370E+01 (-0.1951095E+00)
number of electron 184.0000036 magnetization
augmentation part 6.1902284 magnetization
Broyden mixing:
rms(total) = 0.42907E+00 rms(broyden)= 0.42901E+00
rms(prec ) = 0.44867E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4688
2.2642 1.0711 1.0711
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14374.19348007
-Hartree energ DENC = -20536.64148817
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.40193277
PAW double counting = 17263.49435427 -17118.93693771
entropy T*S EENTRO = 0.03968064
eigenvalues EBANDS = -2322.87034362
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.07761614 eV
energy without entropy = -384.11729679 energy(sigma->0) = -384.09084302
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5492975E+00 (-0.1268238E+00)
number of electron 184.0000037 magnetization
augmentation part 6.1668515 magnetization
Broyden mixing:
rms(total) = 0.10517E+00 rms(broyden)= 0.10503E+00
rms(prec ) = 0.12502E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3247
2.3211 1.0556 1.0556 0.8667
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14374.19348007
-Hartree energ DENC = -20619.45792198
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.51107363
PAW double counting = 18925.49043144 -18781.22998829
entropy T*S EENTRO = 0.02900071
eigenvalues EBANDS = -2243.30609984
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52831865 eV
energy without entropy = -383.55731937 energy(sigma->0) = -383.53798556
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.6572854E-01 (-0.1181315E-01)
number of electron 184.0000037 magnetization
augmentation part 6.1552365 magnetization
Broyden mixing:
rms(total) = 0.88636E-01 rms(broyden)= 0.88595E-01
rms(prec ) = 0.10525E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2635
2.2819 1.2106 0.9134 0.9558 0.9558
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14374.19348007
-Hartree energ DENC = -20639.37991659
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.09887441
PAW double counting = 19029.28862219 -18885.00983735
entropy T*S EENTRO = 0.04066156
eigenvalues EBANDS = -2223.93618001
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46259011 eV
energy without entropy = -383.50325167 energy(sigma->0) = -383.47614396
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.2873185E-01 (-0.1007227E-01)
number of electron 184.0000036 magnetization
augmentation part 6.1498387 magnetization
Broyden mixing:
rms(total) = 0.75427E-01 rms(broyden)= 0.75285E-01
rms(prec ) = 0.90924E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2275
2.1272 1.7691 1.0716 1.0716 0.6627 0.6627
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14374.19348007
-Hartree energ DENC = -20651.63279144
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.28785490
PAW double counting = 19018.98432209 -18874.65146973
entropy T*S EENTRO = 0.04253789
eigenvalues EBANDS = -2211.89949763
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43385826 eV
energy without entropy = -383.47639615 energy(sigma->0) = -383.44803756
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.2450550E-01 (-0.5834184E-02)
number of electron 184.0000037 magnetization
augmentation part 6.1514137 magnetization
Broyden mixing:
rms(total) = 0.44391E-01 rms(broyden)= 0.44270E-01
rms(prec ) = 0.59244E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2678
2.2489 2.2489 1.1458 1.1458 0.9469 0.5693 0.5693
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14374.19348007
-Hartree energ DENC = -20666.46214957
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.53034747
PAW double counting = 19002.67039791 -18858.28684264
entropy T*S EENTRO = 0.04593238
eigenvalues EBANDS = -2197.34222397
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40935276 eV
energy without entropy = -383.45528513 energy(sigma->0) = -383.42466355
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 381
total energy-change (2. order) : 0.3886918E-03 (-0.1861963E-01)
number of electron 184.0000036 magnetization
augmentation part 6.1484541 magnetization
Broyden mixing:
rms(total) = 0.87923E-01 rms(broyden)= 0.87765E-01
rms(prec ) = 0.10003E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2518
2.5230 2.5230 1.0966 1.0966 0.8542 0.7721 0.7721 0.3769
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14374.19348007
-Hartree energ DENC = -20682.21900579
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.80617377
PAW double counting = 19006.69292513 -18862.27542428
entropy T*S EENTRO = 0.04549766
eigenvalues EBANDS = -2181.89431622
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40896406 eV
energy without entropy = -383.45446173 energy(sigma->0) = -383.42412995
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.1653818E-01 (-0.6402199E-02)
number of electron 184.0000036 magnetization
augmentation part 6.1475890 magnetization
Broyden mixing:
rms(total) = 0.45288E-01 rms(broyden)= 0.45139E-01
rms(prec ) = 0.52455E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1526
2.5581 2.5581 1.0929 1.0929 0.8795 0.6979 0.6979 0.3977 0.3977
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14374.19348007
-Hartree energ DENC = -20695.02071107
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.01069690
PAW double counting = 19001.58429824 -18857.14768810
entropy T*S EENTRO = 0.04764763
eigenvalues EBANDS = -2169.30185514
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39242588 eV
energy without entropy = -383.44007351 energy(sigma->0) = -383.40830842
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.2606794E-03 (-0.8104550E-03)
number of electron 184.0000036 magnetization
augmentation part 6.1458259 magnetization
Broyden mixing:
rms(total) = 0.27431E-01 rms(broyden)= 0.27403E-01
rms(prec ) = 0.34974E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1652
2.6864 2.6864 1.1045 1.1045 0.9443 0.7860 0.7860 0.5821 0.5821 0.3896
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14374.19348007
-Hartree energ DENC = -20697.81946642
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.03680749
PAW double counting = 18990.91360840 -18846.47367025
entropy T*S EENTRO = 0.04915790
eigenvalues EBANDS = -2166.53430935
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39268656 eV
energy without entropy = -383.44184446 energy(sigma->0) = -383.40907253
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.3382966E-02 (-0.6011742E-03)
number of electron 184.0000037 magnetization
augmentation part 6.1457660 magnetization
Broyden mixing:
rms(total) = 0.15853E-01 rms(broyden)= 0.15794E-01
rms(prec ) = 0.22987E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1717
2.9118 2.6078 1.1608 1.1608 0.6761 0.6761 0.8486 0.8486 0.8886 0.7110
0.3981
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14374.19348007
-Hartree energ DENC = -20705.58495701
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11670564
PAW double counting = 18974.66896080 -18830.21750402
entropy T*S EENTRO = 0.05163980
eigenvalues EBANDS = -2158.86610040
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39606953 eV
energy without entropy = -383.44770933 energy(sigma->0) = -383.41328279
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.7210501E-02 (-0.4501253E-03)
number of electron 184.0000037 magnetization
augmentation part 6.1451717 magnetization
Broyden mixing:
rms(total) = 0.13559E-01 rms(broyden)= 0.13545E-01
rms(prec ) = 0.18336E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1998
3.3809 2.5608 1.3233 1.3233 1.0274 0.9647 0.9647 0.6070 0.6070 0.6284
0.6284 0.3822
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14374.19348007
-Hartree energ DENC = -20712.15024197
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16964734
PAW double counting = 18963.93720161 -18819.48192054
entropy T*S EENTRO = 0.05075884
eigenvalues EBANDS = -2152.36391097
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40328003 eV
energy without entropy = -383.45403887 energy(sigma->0) = -383.42019964
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7276610E-02 (-0.2834407E-03)
number of electron 184.0000037 magnetization
augmentation part 6.1447359 magnetization
Broyden mixing:
rms(total) = 0.22325E-01 rms(broyden)= 0.22305E-01
rms(prec ) = 0.25392E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1834
3.4292 2.5099 1.0871 1.0871 1.1617 1.1617 1.0450 0.6523 0.6523 0.7341
0.7362 0.7362 0.3913
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14374.19348007
-Hartree energ DENC = -20718.40624382
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21385029
PAW double counting = 18949.78321909 -18805.32158455
entropy T*S EENTRO = 0.05017460
eigenvalues EBANDS = -2146.16515792
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41055664 eV
energy without entropy = -383.46073124 energy(sigma->0) = -383.42728150
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 390
total energy-change (2. order) :-0.2226154E-02 (-0.1988731E-03)
number of electron 184.0000037 magnetization
augmentation part 6.1450850 magnetization
Broyden mixing:
rms(total) = 0.16395E-01 rms(broyden)= 0.16368E-01
rms(prec ) = 0.19315E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2297
4.0410 2.5343 1.5612 1.4710 1.0812 1.0812 0.8386 0.8386 0.7486 0.7486
0.6183 0.6183 0.6438 0.3914
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14374.19348007
-Hartree energ DENC = -20719.78325073
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22784946
PAW double counting = 18951.65460559 -18807.19316236
entropy T*S EENTRO = 0.05191077
eigenvalues EBANDS = -2144.80592119
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41278279 eV
energy without entropy = -383.46469356 energy(sigma->0) = -383.43008638
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.9294829E-02 (-0.1830828E-03)
number of electron 184.0000037 magnetization
augmentation part 6.1442475 magnetization
Broyden mixing:
rms(total) = 0.10577E-01 rms(broyden)= 0.10551E-01
rms(prec ) = 0.12131E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2861
4.7923 2.5773 2.2675 1.2516 1.0146 1.0146 0.9552 0.9552 0.8174 0.8174
0.6284 0.6284 0.5903 0.5903 0.3910
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14374.19348007
-Hartree energ DENC = -20725.88194527
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26311024
PAW double counting = 18947.21043675 -18802.74840339
entropy T*S EENTRO = 0.05111966
eigenvalues EBANDS = -2138.75158128
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42207762 eV
energy without entropy = -383.47319728 energy(sigma->0) = -383.43911751
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.4812444E-02 (-0.1177129E-03)
number of electron 184.0000037 magnetization
augmentation part 6.1441659 magnetization
Broyden mixing:
rms(total) = 0.11280E-01 rms(broyden)= 0.11258E-01
rms(prec ) = 0.12519E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3019
5.1808 2.4888 2.4888 1.1957 1.1957 1.0742 1.0742 1.0094 0.7653 0.7653
0.6109 0.6109 0.6738 0.6738 0.6317 0.3908
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14374.19348007
-Hartree energ DENC = -20728.21371656
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27078163
PAW double counting = 18946.31265168 -18801.84972076
entropy T*S EENTRO = 0.05023497
eigenvalues EBANDS = -2136.43230669
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42689006 eV
energy without entropy = -383.47712503 energy(sigma->0) = -383.44363505
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.4900159E-02 (-0.4422640E-04)
number of electron 184.0000037 magnetization
augmentation part 6.1444959 magnetization
Broyden mixing:
rms(total) = 0.33487E-02 rms(broyden)= 0.33118E-02
rms(prec ) = 0.42714E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3537
5.9606 2.6249 2.4895 1.2676 1.2676 1.0812 1.0812 1.0401 1.0401 0.6184
0.6184 0.6679 0.6679 0.7443 0.7443 0.7074 0.3908
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14374.19348007
-Hartree energ DENC = -20729.43301732
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27045424
PAW double counting = 18950.70124846 -18806.23789808
entropy T*S EENTRO = 0.05093411
eigenvalues EBANDS = -2135.21869730
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43179022 eV
energy without entropy = -383.48272433 energy(sigma->0) = -383.44876826
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.4510464E-02 (-0.3857259E-04)
number of electron 184.0000037 magnetization
augmentation part 6.1444661 magnetization
Broyden mixing:
rms(total) = 0.42461E-02 rms(broyden)= 0.42363E-02
rms(prec ) = 0.49115E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3648
6.1652 2.7184 2.2595 1.6895 1.2057 1.2057 1.2414 1.2414 0.9155 0.8214
0.8214 0.6153 0.6153 0.6582 0.6582 0.6719 0.6719 0.3908
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14374.19348007
-Hartree energ DENC = -20730.60009120
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26701664
PAW double counting = 18952.39233955 -18807.92734075
entropy T*S EENTRO = 0.05089042
eigenvalues EBANDS = -2134.05430101
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43630069 eV
energy without entropy = -383.48719111 energy(sigma->0) = -383.45326416
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.3321462E-02 (-0.2061147E-04)
number of electron 184.0000037 magnetization
augmentation part 6.1446200 magnetization
Broyden mixing:
rms(total) = 0.32965E-02 rms(broyden)= 0.32870E-02
rms(prec ) = 0.37935E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4475
6.8925 3.1303 2.3727 1.8922 1.8922 1.1840 1.0310 1.0310 0.9956 0.9956
0.8796 0.8796 0.6165 0.6165 0.6664 0.6664 0.6848 0.6848 0.3908
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14374.19348007
-Hartree energ DENC = -20730.97811225
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26083008
PAW double counting = 18953.93753083 -18809.47186460
entropy T*S EENTRO = 0.05114768
eigenvalues EBANDS = -2133.67433956
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43962215 eV
energy without entropy = -383.49076983 energy(sigma->0) = -383.45667138
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.2532026E-02 (-0.1378466E-04)
number of electron 184.0000037 magnetization
augmentation part 6.1443572 magnetization
Broyden mixing:
rms(total) = 0.16751E-02 rms(broyden)= 0.16664E-02
rms(prec ) = 0.19440E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4718
7.2449 3.7345 2.3518 2.3518 1.2008 1.2008 1.2759 1.2759 0.9721 0.9587
0.9587 0.7891 0.7891 0.6173 0.6173 0.6745 0.6745 0.6790 0.6790 0.3908
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14374.19348007
-Hartree energ DENC = -20731.51443035
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25831692
PAW double counting = 18955.19566219 -18810.73030304
entropy T*S EENTRO = 0.05089710
eigenvalues EBANDS = -2133.13748266
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44215417 eV
energy without entropy = -383.49305127 energy(sigma->0) = -383.45911987
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1341003E-02 (-0.6159731E-05)
number of electron 184.0000037 magnetization
augmentation part 6.1443738 magnetization
Broyden mixing:
rms(total) = 0.18569E-02 rms(broyden)= 0.18549E-02
rms(prec ) = 0.21070E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4768
7.5522 3.8633 2.3009 2.3009 1.4143 1.4143 1.2444 1.2444 1.0388 1.0388
0.8846 0.8846 0.6167 0.6167 0.6677 0.6677 0.7742 0.7742 0.3908 0.6620
0.6620
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14374.19348007
-Hartree energ DENC = -20731.63263955
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25531070
PAW double counting = 18956.23316014 -18811.76784084
entropy T*S EENTRO = 0.05104272
eigenvalues EBANDS = -2133.01771402
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44349518 eV
energy without entropy = -383.49453790 energy(sigma->0) = -383.46050942
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 255
total energy-change (2. order) :-0.3832564E-03 (-0.1710027E-05)
number of electron 184.0000037 magnetization
augmentation part 6.1443976 magnetization
Broyden mixing:
rms(total) = 0.20531E-02 rms(broyden)= 0.20525E-02
rms(prec ) = 0.23411E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5312
7.8676 4.3147 2.4544 2.4544 1.8242 1.8242 1.1404 1.1404 0.9526 0.9526
1.0276 1.0276 0.6170 0.6170 0.6724 0.6724 0.8696 0.7654 0.7654 0.6678
0.6678 0.3908
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14374.19348007
-Hartree energ DENC = -20731.70292125
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25465608
PAW double counting = 18955.52264703 -18811.05743572
entropy T*S EENTRO = 0.05105240
eigenvalues EBANDS = -2132.94706264
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44387843 eV
energy without entropy = -383.49493083 energy(sigma->0) = -383.46089590
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 273
total energy-change (2. order) :-0.7262687E-03 (-0.5242256E-05)
number of electron 184.0000037 magnetization
augmentation part 6.1443522 magnetization
Broyden mixing:
rms(total) = 0.11501E-02 rms(broyden)= 0.11393E-02
rms(prec ) = 0.12744E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5416
8.1530 4.6581 2.6064 2.6064 1.7855 1.7855 1.2191 1.2191 1.1075 1.1075
0.8885 0.8885 0.9747 0.6170 0.6170 0.6703 0.6703 0.3908 0.7426 0.7426
0.7199 0.6434 0.6434
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14374.19348007
-Hartree energ DENC = -20731.77132251
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25348811
PAW double counting = 18954.62716934 -18810.16203198
entropy T*S EENTRO = 0.05089792
eigenvalues EBANDS = -2132.87799125
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44460470 eV
energy without entropy = -383.49550262 energy(sigma->0) = -383.46157068
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.1551446E-03 (-0.7605723E-06)
number of electron 184.0000037 magnetization
augmentation part 6.1443123 magnetization
Broyden mixing:
rms(total) = 0.13201E-02 rms(broyden)= 0.13183E-02
rms(prec ) = 0.14731E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5103
8.1769 4.6893 2.6239 2.6239 1.7363 1.7363 1.2565 1.2565 1.1527 1.1527
0.9077 0.9077 0.9394 0.6169 0.6169 0.6690 0.6690 0.7672 0.7672 0.3908
0.6721 0.6721 0.6231 0.6231
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14374.19348007
-Hartree energ DENC = -20731.79791034
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25364833
PAW double counting = 18954.68305444 -18810.21788098
entropy T*S EENTRO = 0.05083664
eigenvalues EBANDS = -2132.85169361
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44475985 eV
energy without entropy = -383.49559648 energy(sigma->0) = -383.46170539
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.6001619E-04 (-0.2629871E-06)
number of electron 184.0000037 magnetization
augmentation part 6.1443045 magnetization
Broyden mixing:
rms(total) = 0.91160E-03 rms(broyden)= 0.91131E-03
rms(prec ) = 0.10203E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5633
8.4038 5.1349 2.7915 2.7915 1.8627 1.5464 1.5464 1.3966 1.1736 1.1736
1.0215 1.0215 0.6170 0.6170 0.9303 0.8778 0.8778 0.6718 0.6718 0.7621
0.7621 0.3908 0.6718 0.6718 0.6971
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14374.19348007
-Hartree energ DENC = -20731.80382925
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25366211
PAW double counting = 18954.78971818 -18810.32453806
entropy T*S EENTRO = 0.05084898
eigenvalues EBANDS = -2132.84586750
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44481986 eV
energy without entropy = -383.49566885 energy(sigma->0) = -383.46176952
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.1541046E-03 (-0.8554749E-06)
number of electron 184.0000037 magnetization
augmentation part 6.1443112 magnetization
Broyden mixing:
rms(total) = 0.36284E-03 rms(broyden)= 0.35667E-03
rms(prec ) = 0.39804E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5667
8.5076 5.5214 2.7049 2.5985 2.0386 2.0386 1.3976 1.3976 1.2542 1.2542
0.6170 0.6170 0.9269 0.9269 0.6722 0.6722 0.9823 0.9823 0.7771 0.7771
0.3908 0.8003 0.8003 0.7590 0.6601 0.6601
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14374.19348007
-Hartree energ DENC = -20731.81953484
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25366272
PAW double counting = 18954.86981303 -18810.40467926
entropy T*S EENTRO = 0.05091484
eigenvalues EBANDS = -2132.83033613
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44497397 eV
energy without entropy = -383.49588881 energy(sigma->0) = -383.46194558
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3342890E-04 (-0.2168959E-06)
number of electron 184.0000037 magnetization
augmentation part 6.1443054 magnetization
Broyden mixing:
rms(total) = 0.49216E-03 rms(broyden)= 0.49154E-03
rms(prec ) = 0.54499E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5802
8.5283 5.7124 2.6795 2.6795 2.4348 2.4348 1.3908 1.3908 1.0355 1.0355
1.1363 1.1069 1.1069 0.6170 0.6170 0.8779 0.8779 0.6716 0.6716 0.3908
0.7609 0.7609 0.8588 0.8588 0.6709 0.6709 0.6894
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14374.19348007
-Hartree energ DENC = -20731.82696825
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25373771
PAW double counting = 18955.06455883 -18810.59945769
entropy T*S EENTRO = 0.05093506
eigenvalues EBANDS = -2132.82299873
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44500740 eV
energy without entropy = -383.49594246 energy(sigma->0) = -383.46198575
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.3047583E-04 (-0.1375657E-06)
number of electron 184.0000037 magnetization
augmentation part 6.1442916 magnetization
Broyden mixing:
rms(total) = 0.25011E-03 rms(broyden)= 0.24951E-03
rms(prec ) = 0.27259E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6017
8.5760 6.0003 2.9174 2.9174 2.3598 2.3598 1.5073 1.5073 1.2360 1.2360
1.2078 1.1305 1.1305 0.9025 0.9025 0.6170 0.6170 0.6718 0.6718 0.3908
0.7908 0.7908 0.8217 0.8217 0.6703 0.6703 0.7107 0.7107
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14374.19348007
-Hartree energ DENC = -20731.82767070
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25365450
PAW double counting = 18954.99792674 -18810.53279583
entropy T*S EENTRO = 0.05092720
eigenvalues EBANDS = -2132.82226545
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44503787 eV
energy without entropy = -383.49596507 energy(sigma->0) = -383.46201360
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.2129585E-04 (-0.1075596E-06)
number of electron 184.0000037 magnetization
augmentation part 6.1442987 magnetization
Broyden mixing:
rms(total) = 0.19809E-03 rms(broyden)= 0.19696E-03
rms(prec ) = 0.21680E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5726
8.6378 6.0728 3.1546 2.5603 2.3090 2.3090 1.4859 1.4859 1.3245 1.1851
1.1851 1.0717 1.0717 0.9783 0.9783 0.6170 0.6170 0.6717 0.6717 0.8429
0.8429 0.3908 0.7600 0.7600 0.7839 0.7839 0.6690 0.6690 0.7166
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14374.19348007
-Hartree energ DENC = -20731.83037588
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25351648
PAW double counting = 18954.81718600 -18810.35202342
entropy T*S EENTRO = 0.05089964
eigenvalues EBANDS = -2132.81944766
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44505917 eV
energy without entropy = -383.49595881 energy(sigma->0) = -383.46202571
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.2007959E-05 (-0.3270600E-07)
number of electron 184.0000037 magnetization
augmentation part 6.1442987 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14374.19348007
-Hartree energ DENC = -20731.83255249
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25356587
PAW double counting = 18954.82468706 -18810.35953682
entropy T*S EENTRO = 0.05090286
eigenvalues EBANDS = -2132.81731333
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44506118 eV
energy without entropy = -383.49596404 energy(sigma->0) = -383.46202880
--------------------------------------------------------------------------------------------------------
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 -57.5484 2 -57.4054 3 -57.9522 4 -57.6690 5 -57.5221
6 -58.0405 7 -93.0336 8 -93.4883 9 -93.0278 10 -92.7647
11 -92.7798 12 -93.1647 13 -93.5926 14 -93.1337 15 -92.8532
16 -92.7985 17 -79.3592 18 -79.6869 19 -80.4138 20 -80.2162
21 -79.5756 22 -79.8129 23 -80.4998 24 -80.2912 25 -71.9781
26 -72.2383 27 -72.2098 28 -71.9551 29 -72.1682 30 -72.3595
31 -41.6841 32 -41.5836 33 -43.4250 34 -41.2067 35 -41.1686
36 -41.2622 37 -41.7573 38 -41.7890 39 -41.7190 40 -44.7517
41 -44.6766 42 -39.7177 43 -39.7682 44 -39.6616 45 -39.7608
46 -39.7238 47 -39.8214 48 -42.9246 49 -42.9545 50 -42.8215
51 -42.9221 52 -41.8087 53 -41.6984 54 -43.6291 55 -41.3553
56 -41.2870 57 -41.4528 58 -41.8144 59 -41.8574 60 -41.7937
61 -44.8198 62 -44.7178 63 -39.9191 64 -39.8295 65 -39.8636
66 -39.8591 67 -39.7219 68 -39.7999 69 -42.9423 70 -42.9358
71 -43.0457 72 -43.0791
E-fermi : -5.2033 XC(G=0): -1.0334 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0623 2.00000
2 -24.9878 2.00000
3 -24.5090 2.00000
4 -24.4372 2.00000
5 -24.1869 2.00000
6 -24.0478 2.00000
7 -23.6802 2.00000
8 -23.5265 2.00000
9 -20.5555 2.00000
10 -20.5227 2.00000
11 -20.3523 2.00000
12 -20.3384 2.00000
13 -19.5464 2.00000
14 -19.5235 2.00000
15 -17.3029 2.00000
16 -17.2157 2.00000
17 -16.8216 2.00000
18 -16.6897 2.00000
19 -16.3934 2.00000
20 -16.2666 2.00000
21 -13.7169 2.00000
22 -13.5761 2.00000
23 -13.3858 2.00000
24 -13.2050 2.00000
25 -12.8189 2.00000
26 -12.7650 2.00000
27 -12.5502 2.00000
28 -12.4804 2.00000
29 -12.3004 2.00000
30 -12.1051 2.00000
31 -11.7500 2.00000
32 -11.5994 2.00000
33 -11.4673 2.00000
34 -11.3378 2.00000
35 -11.3282 2.00000
36 -11.2454 2.00000
37 -10.5582 2.00000
38 -10.5319 2.00000
39 -10.2697 2.00000
40 -10.1679 2.00000
41 -10.0110 2.00000
42 -9.9210 2.00000
43 -9.8491 2.00000
44 -9.7705 2.00000
45 -9.6659 2.00000
46 -9.6304 2.00000
47 -9.5452 2.00000
48 -9.4962 2.00000
49 -9.4068 2.00000
50 -9.3312 2.00000
51 -9.2883 2.00000
52 -9.1974 2.00000
53 -9.1199 2.00000
54 -9.0680 2.00000
55 -9.0606 2.00000
56 -8.9311 2.00000
57 -8.7972 2.00000
58 -8.6965 2.00000
59 -8.6337 2.00000
60 -8.6312 2.00000
61 -8.5079 2.00000
62 -8.4407 2.00000
63 -8.2274 2.00000
64 -8.1976 2.00000
65 -8.0987 2.00000
66 -8.0509 2.00000
67 -7.9113 2.00000
68 -7.8954 2.00000
69 -7.8624 2.00000
70 -7.7813 2.00000
71 -7.5476 2.00000
72 -7.5017 2.00000
73 -7.4713 2.00000
74 -7.3485 2.00000
75 -7.2103 2.00000
76 -7.1373 2.00000
77 -7.1088 2.00000
78 -7.0078 2.00000
79 -6.9000 2.00000
80 -6.8255 2.00000
81 -6.7921 2.00000
82 -6.7095 2.00000
83 -6.6724 2.00000
84 -6.5469 2.00000
85 -6.1080 2.00000
86 -6.0375 2.00000
87 -5.9241 2.00000
88 -5.8603 2.00003
89 -5.4346 2.06933
90 -5.4087 2.05538
91 -5.3633 1.98005
92 -5.3366 1.89521
93 -0.8375 -0.00000
94 -0.7506 -0.00000
95 -0.3823 -0.00000
96 -0.3257 -0.00000
97 -0.2038 -0.00000
98 -0.1179 -0.00000
99 -0.0429 -0.00000
100 -0.0245 -0.00000
101 0.1559 0.00000
102 0.2445 0.00000
103 0.2693 0.00000
104 0.3300 0.00000
105 0.3882 0.00000
106 0.3980 0.00000
107 0.5203 0.00000
108 0.5285 0.00000
109 0.5469 0.00000
110 0.6086 0.00000
111 0.6286 0.00000
112 0.6712 0.00000
113 0.6814 0.00000
114 0.7008 0.00000
115 0.7499 0.00000
116 0.7823 0.00000
117 0.8020 0.00000
118 0.8221 0.00000
119 0.8440 0.00000
120 0.8601 0.00000
121 0.9025 0.00000
122 0.9204 0.00000
123 0.9455 0.00000
124 1.0469 0.00000
125 1.0717 0.00000
126 1.0763 0.00000
127 1.0863 0.00000
128 1.1131 0.00000
129 1.1543 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
10.178 13.534 0.001 0.003 -0.001 -0.004 -0.010 0.003
13.534 17.996 0.002 0.004 -0.001 -0.006 -0.013 0.004
0.001 0.002 -4.314 0.001 -0.003 8.442 -0.003 0.005
0.003 0.004 0.001 -4.312 0.001 -0.003 8.437 -0.002
-0.001 -0.001 -0.003 0.001 -4.308 0.005 -0.002 8.430
-0.004 -0.006 8.442 -0.003 0.005 -18.654 0.005 -0.010
-0.010 -0.013 -0.003 8.437 -0.002 0.005 -18.646 0.003
0.003 0.004 0.005 -0.002 8.430 -0.010 0.003 -18.632
total augmentation occupancy for first ion, spin component: 1
7.279 -3.088 0.100 0.198 -0.033 0.015 0.031 -0.006
-3.088 1.338 -0.076 -0.157 0.033 -0.008 -0.017 0.003
0.100 -0.076 1.590 0.000 -0.007 0.137 -0.003 0.005
0.198 -0.157 0.000 1.588 0.003 -0.003 0.131 -0.002
-0.033 0.033 -0.007 0.003 1.608 0.005 -0.002 0.125
0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001
0.031 -0.017 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.006 0.003 0.005 -0.002 0.125 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 4920.72058 4000.86574 5452.59442 624.25418 -457.48730 1297.83409
Hartree 6908.46068 6124.84721 7698.54636 538.70108 -392.33911 1265.71549
E(xc) -723.87390 -724.15852 -724.01518 0.20823 -0.29130 -0.16740
Local -13818.23802-12114.62333-15121.37388 -1158.28333 830.00733 -2568.55273
n-local -65.44648 -62.37682 -64.07660 -0.31141 0.39321 -1.44645
augment 10.90607 10.18685 9.99848 -0.28593 1.40244 -0.00069
Kinetic 2745.51169 2741.50366 2724.09800 -3.94613 17.99262 7.03277
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -9.1966329 -10.9924661 -11.4656499 0.3366851 -0.3221165 0.4150730
in kB -1.6371819 -1.9568755 -2.0411116 0.0599366 -0.0573431 0.0738912
external PRESSURE = -1.8783897 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 9000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.981E+02 -.320E+02 -.106E+03 -.970E+02 0.306E+02 0.102E+03 -.116E+01 0.138E+01 0.331E+01 -.212E-03 -.562E-04 0.152E-03
0.572E+02 0.184E+03 0.246E+02 -.568E+02 -.181E+03 -.243E+02 -.371E+00 -.302E+01 -.371E+00 -.778E-04 -.233E-03 -.158E-04
0.154E+03 0.112E+03 0.254E+02 -.152E+03 -.110E+03 -.252E+02 -.176E+01 -.254E+01 -.211E+00 -.107E-03 0.164E-05 0.932E-06
-.137E+03 -.287E+02 -.995E+02 0.134E+03 0.289E+02 0.968E+02 0.232E+01 -.127E+00 0.268E+01 0.148E-03 -.159E-03 0.183E-03
0.761E+02 -.588E+02 -.104E+03 -.732E+02 0.586E+02 0.103E+03 -.293E+01 0.300E-01 0.104E+01 0.478E-03 -.863E-04 0.588E-03
0.549E+02 -.148E+03 -.605E+02 -.527E+02 0.146E+03 0.592E+02 -.213E+01 0.177E+01 0.132E+01 0.112E-03 0.601E-04 0.236E-03
0.823E+02 0.557E+02 -.119E+01 -.847E+02 -.574E+02 -.174E+00 0.236E+01 0.174E+01 0.135E+01 -.242E-03 -.170E-03 -.120E-03
0.116E+03 0.224E+02 -.193E+02 -.116E+03 -.253E+02 0.211E+02 0.659E-01 0.287E+01 -.183E+01 -.108E-03 -.574E-04 0.296E-04
-.209E+02 -.161E+03 0.221E+02 0.224E+02 0.163E+03 -.236E+02 -.157E+01 -.224E+01 0.151E+01 -.573E-03 -.153E-03 0.340E-03
-.563E+02 0.101E+03 0.775E+02 0.578E+02 -.101E+03 -.777E+02 -.146E+01 0.232E+00 0.297E+00 -.468E-03 -.152E-02 0.891E-04
0.142E+02 0.162E+03 -.782E+02 -.145E+02 -.164E+03 0.795E+02 0.259E+00 0.227E+01 -.135E+01 -.338E-03 -.143E-03 0.583E-03
-.461E+02 -.499E+02 -.483E+02 0.438E+02 0.528E+02 0.493E+02 0.223E+01 -.294E+01 -.103E+01 0.461E-03 -.394E-03 0.297E-03
-.386E+02 -.888E+02 -.542E+02 0.369E+02 0.883E+02 0.567E+02 0.166E+01 0.416E+00 -.248E+01 0.339E-04 -.183E-03 0.132E-03
-.205E+03 0.104E+03 0.511E+02 0.207E+03 -.106E+03 -.526E+02 -.216E+01 0.213E+01 0.152E+01 -.116E-03 -.475E-03 0.362E-03
0.520E+02 0.986E+02 0.876E+02 -.540E+02 -.990E+02 -.893E+02 0.205E+01 0.456E+00 0.181E+01 0.863E-03 -.608E-03 0.129E-03
0.742E+02 0.113E+03 -.991E+02 -.756E+02 -.113E+03 0.101E+03 0.139E+01 0.151E+00 -.207E+01 0.991E-03 -.800E-04 0.425E-03
-.836E+02 -.514E+02 0.267E+03 0.119E+03 0.454E+02 -.278E+03 -.351E+02 0.602E+01 0.118E+02 -.153E-03 -.133E-03 -.451E-03
0.771E+02 -.626E+02 -.105E+03 -.844E+02 0.607E+02 0.122E+03 0.727E+01 0.191E+01 -.175E+02 -.400E-03 -.222E-03 0.346E-03
0.649E+02 -.115E+03 0.242E+03 -.309E+02 0.107E+03 -.241E+03 -.340E+02 0.855E+01 -.143E+01 -.141E-03 -.804E-04 -.268E-03
0.234E+03 -.228E+03 -.559E+02 -.218E+03 0.262E+03 0.485E+02 -.158E+02 -.337E+02 0.738E+01 -.226E-03 -.951E-04 0.215E-03
-.813E+01 0.146E+02 0.282E+03 -.122E+02 -.416E+02 -.298E+03 0.204E+02 0.270E+02 0.157E+02 0.741E-03 -.228E-03 -.236E-03
-.218E+03 0.467E+02 -.770E+02 0.225E+03 -.448E+02 0.909E+02 -.680E+01 -.181E+01 -.139E+02 0.386E-03 -.763E-03 0.493E-03
-.895E+02 -.111E+03 0.253E+03 0.808E+02 0.769E+02 -.258E+03 0.871E+01 0.337E+02 0.534E+01 0.275E-03 0.138E-04 -.280E-03
-.305E+03 -.179E+03 -.239E+02 0.331E+03 0.167E+03 -.726E+00 -.261E+02 0.120E+02 0.247E+02 -.132E-03 0.486E-04 0.309E-03
-.608E+01 0.548E+02 -.130E+02 0.562E+01 -.563E+02 0.139E+02 0.440E+00 0.152E+01 -.101E+01 -.101E-02 -.830E-03 0.693E-03
0.951E+02 0.415E+02 -.203E+03 -.938E+02 -.568E+02 0.207E+03 -.133E+01 0.153E+02 -.333E+01 -.243E-03 -.111E-03 0.458E-03
-.245E+01 -.130E+03 0.855E+02 -.128E+02 0.132E+03 -.952E+02 0.156E+02 -.173E+01 0.969E+01 0.122E-02 -.392E-03 0.729E-03
-.374E+02 0.125E+03 0.219E+01 0.361E+02 -.125E+03 -.194E+01 0.124E+01 0.294E+00 -.292E+00 0.561E-03 -.670E-03 0.463E-03
-.669E+02 0.798E+02 -.211E+03 0.535E+02 -.853E+02 0.217E+03 0.133E+02 0.539E+01 -.616E+01 0.241E-04 -.175E-03 0.897E-04
-.728E+02 0.181E+03 0.993E+02 0.594E+02 -.181E+03 -.105E+03 0.135E+02 0.375E+00 0.528E+01 -.125E-03 -.805E-04 0.244E-04
0.439E+02 0.271E+02 -.723E+02 -.455E+02 -.298E+02 0.765E+02 0.162E+01 0.264E+01 -.424E+01 -.429E-04 -.445E-05 0.576E-04
0.863E+01 -.742E+02 -.421E+02 -.745E+01 0.791E+02 0.438E+02 -.118E+01 -.484E+01 -.175E+01 -.516E-04 -.717E-05 0.501E-04
0.445E+02 -.506E+02 0.760E+02 -.506E+02 0.544E+02 -.799E+02 0.603E+01 -.380E+01 0.379E+01 0.312E-04 -.398E-04 -.425E-04
0.269E+02 0.633E+02 -.496E+02 -.277E+02 -.656E+02 0.545E+02 0.769E+00 0.233E+01 -.481E+01 -.113E-04 -.418E-04 0.529E-05
-.361E+02 0.605E+02 0.334E+02 0.408E+02 -.624E+02 -.354E+02 -.465E+01 0.193E+01 0.198E+01 -.238E-04 -.683E-04 -.160E-04
0.496E+02 0.582E+02 0.412E+02 -.534E+02 -.598E+02 -.445E+02 0.385E+01 0.166E+01 0.330E+01 0.898E-05 -.477E-04 -.119E-04
0.718E+02 0.139E+02 0.470E+02 -.757E+02 -.134E+02 -.507E+02 0.388E+01 -.597E+00 0.368E+01 -.209E-04 -.155E-05 -.123E-04
0.569E+02 0.401E+02 -.477E+02 -.591E+02 -.418E+02 0.522E+02 0.229E+01 0.172E+01 -.451E+01 -.318E-04 0.308E-05 0.330E-04
0.347E+01 0.681E+02 0.274E+02 -.263E+00 -.721E+02 -.291E+02 -.320E+01 0.399E+01 0.173E+01 -.154E-04 -.132E-04 -.179E-04
0.650E+02 -.606E+02 0.926E+02 -.697E+02 0.647E+02 -.983E+02 0.465E+01 -.403E+01 0.563E+01 -.104E-04 -.146E-04 -.488E-04
0.113E+03 0.235E+01 -.443E+02 -.121E+03 -.442E+01 0.476E+02 0.738E+01 0.206E+01 -.328E+01 -.592E-04 -.161E-04 0.563E-04
-.106E+02 -.352E+02 0.490E+02 0.116E+02 0.361E+02 -.519E+02 -.107E+01 -.895E+00 0.287E+01 -.175E-03 0.367E-05 -.132E-03
0.840E+01 -.626E+02 -.283E+02 -.843E+01 0.650E+02 0.302E+02 0.412E-01 -.241E+01 -.192E+01 -.131E-03 0.349E-04 0.138E-03
-.143E+02 0.380E+02 -.929E+01 0.160E+02 -.400E+02 0.110E+02 -.163E+01 0.192E+01 -.167E+01 0.122E-03 -.288E-03 0.148E-03
-.665E+01 0.264E+02 0.552E+02 0.672E+01 -.274E+02 -.581E+02 -.123E+00 0.963E+00 0.291E+01 -.855E-05 -.257E-03 -.209E-03
0.261E+02 0.601E+02 -.211E+01 -.281E+02 -.622E+02 0.879E+00 0.194E+01 0.208E+01 0.124E+01 -.177E-04 -.419E-04 0.680E-04
-.172E+02 0.433E+02 -.318E+02 0.197E+02 -.447E+02 0.330E+02 -.250E+01 0.144E+01 -.123E+01 -.428E-04 -.598E-04 0.102E-03
0.861E+02 -.186E+02 -.261E+02 -.929E+02 0.208E+02 0.249E+02 0.674E+01 -.220E+01 0.115E+01 0.125E-03 -.670E-04 0.102E-03
-.180E+02 -.440E+02 -.786E+02 0.214E+02 0.483E+02 0.833E+02 -.330E+01 -.430E+01 -.473E+01 -.107E-03 -.115E-03 -.463E-04
-.515E+02 -.324E+02 0.588E+02 0.572E+02 0.340E+02 -.626E+02 -.583E+01 -.154E+01 0.375E+01 0.789E-03 0.177E-03 -.431E-03
0.407E+01 -.604E+02 -.586E+02 -.394E+01 0.640E+02 0.649E+02 -.806E-01 -.349E+01 -.624E+01 0.917E-04 0.399E-03 0.800E-03
-.211E+02 -.108E+02 -.854E+02 0.205E+02 0.110E+02 0.907E+02 0.671E+00 -.792E-01 -.523E+01 0.178E-04 -.377E-04 0.431E-04
-.947E+02 0.147E+02 -.729E+01 0.997E+02 -.164E+02 0.647E+01 -.499E+01 0.163E+01 0.803E+00 -.141E-04 -.495E-04 0.233E-04
-.384E+02 -.600E+02 0.789E+02 0.417E+02 0.665E+02 -.822E+02 -.333E+01 -.653E+01 0.339E+01 0.107E-03 0.122E-04 -.773E-04
0.111E+02 -.877E+01 -.831E+02 -.109E+02 0.825E+01 0.883E+02 -.129E+00 0.516E+00 -.532E+01 0.775E-04 -.501E-04 0.149E-03
0.415E+02 0.290E+02 -.134E+00 -.445E+02 -.330E+02 -.172E+01 0.284E+01 0.413E+01 0.196E+01 0.186E-03 -.830E-04 0.184E-03
0.441E+02 -.625E+02 -.783E+01 -.468E+02 0.672E+02 0.660E+01 0.258E+01 -.458E+01 0.123E+01 0.956E-04 0.549E-04 0.136E-03
0.115E+02 -.818E+02 0.141E+02 -.116E+02 0.867E+02 -.162E+02 0.185E+00 -.492E+01 0.210E+01 0.162E-04 0.555E-04 0.229E-04
0.416E+01 -.357E+02 -.732E+02 -.390E+01 0.363E+02 0.786E+02 -.249E+00 -.585E+00 -.532E+01 0.244E-04 0.138E-04 0.142E-03
0.622E+02 -.148E+02 -.202E+00 -.670E+02 0.125E+02 -.879E+00 0.478E+01 0.228E+01 0.106E+01 -.244E-04 -.656E-05 0.458E-04
-.321E+02 -.886E+02 0.879E+02 0.339E+02 0.949E+02 -.930E+02 -.172E+01 -.629E+01 0.513E+01 0.397E-04 0.305E-04 -.946E-04
-.367E+02 -.879E+02 -.737E+02 0.370E+02 0.937E+02 0.796E+02 -.307E+00 -.577E+01 -.591E+01 -.677E-05 0.903E-04 0.154E-03
-.464E+02 0.149E+02 0.516E+02 0.471E+02 -.151E+02 -.546E+02 -.697E+00 0.154E+00 0.299E+01 0.205E-04 -.107E-03 0.322E-04
-.712E+02 0.266E+02 -.192E+02 0.737E+02 -.276E+02 0.209E+02 -.242E+01 0.868E+00 -.172E+01 -.842E-04 -.753E-04 0.515E-04
0.368E+02 0.441E+02 -.323E-01 -.394E+02 -.454E+02 0.103E+01 0.263E+01 0.135E+01 -.982E+00 0.176E-03 -.800E-04 0.989E-05
0.631E+01 0.121E+01 0.525E+02 -.686E+01 0.600E+00 -.550E+02 0.543E+00 -.178E+01 0.251E+01 0.159E-03 -.158E-03 0.498E-04
0.367E+02 -.200E+01 -.281E+02 -.390E+02 0.395E+01 0.283E+02 0.235E+01 -.196E+01 -.239E+00 0.200E-03 -.956E-04 0.126E-03
0.174E+02 0.577E+02 -.248E+02 -.185E+02 -.605E+02 0.252E+02 0.107E+01 0.286E+01 -.376E+00 0.157E-03 0.658E-04 -.392E-05
-.280E+02 -.579E+02 -.548E+02 0.293E+02 0.649E+02 0.564E+02 -.128E+01 -.693E+01 -.160E+01 -.491E-04 -.422E-03 -.106E-03
-.763E+02 0.570E+02 -.452E+02 0.820E+02 -.611E+02 0.467E+02 -.571E+01 0.411E+01 -.151E+01 -.321E-03 0.227E-03 -.142E-03
-.697E+02 0.124E+02 0.655E+02 0.747E+02 -.109E+02 -.703E+02 -.509E+01 -.144E+01 0.484E+01 -.312E-03 -.734E-04 0.337E-03
-.337E+02 0.845E+02 -.315E+02 0.355E+02 -.901E+02 0.356E+02 -.183E+01 0.556E+01 -.417E+01 -.118E-03 0.395E-03 -.232E-03
-----------------------------------------------------------------------------------------------
0.344E+02 -.546E+02 -.329E+02 0.156E-12 -.355E-12 0.419E-12 -.344E+02 0.545E+02 0.329E+02 0.239E-02 -.874E-02 0.744E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.33910 10.55130 4.78084 -0.055330 0.010371 0.025339
7.88743 7.93211 4.07472 -0.027482 -0.009489 -0.007873
3.98500 9.12811 3.31350 -0.008834 0.005519 0.009758
19.57003 12.79611 7.39837 -0.032409 0.025394 -0.022309
16.71851 11.61028 7.58468 -0.041480 -0.202677 0.034583
17.98004 15.51073 7.37784 0.023770 0.030682 -0.014876
7.94417 9.79568 4.15748 0.002187 -0.014961 -0.006673
4.93432 10.72045 3.57675 -0.019065 -0.000938 0.003562
10.67439 10.80662 5.30463 -0.047879 -0.058596 -0.026158
13.28983 9.47984 5.21990 0.065831 -0.094957 0.091157
11.11432 8.44437 7.17356 -0.000544 0.046999 -0.050031
18.37290 11.50860 6.74215 -0.032112 -0.064882 0.026585
19.42908 14.52128 6.71004 -0.003419 -0.033249 0.043251
19.22022 8.43612 6.63598 0.027564 -0.035640 0.010658
17.24911 6.42652 5.56487 0.042332 0.005447 0.054186
17.10394 7.31673 8.49662 -0.032751 0.008617 0.002103
8.30917 10.40439 2.66429 0.032777 0.028396 0.018521
9.12735 10.24128 5.22063 -0.009881 -0.000671 0.015476
5.65665 11.25157 2.16146 0.019015 -0.020069 0.051070
3.87093 11.92983 4.01209 0.034671 0.006689 -0.041018
18.13142 11.67971 5.11291 0.081287 0.000189 -0.042069
18.97140 10.00435 7.05681 0.008807 0.080483 -0.004964
19.31977 14.27852 5.05789 -0.011554 0.009219 -0.039585
20.83445 15.38569 6.93943 0.023161 0.111195 0.051688
11.69594 9.52394 5.91374 -0.024161 -0.002819 -0.028337
10.24192 9.20149 8.45369 -0.060076 0.023106 -0.011199
13.81293 11.12688 5.18608 0.285532 0.014440 -0.010576
17.83999 7.41275 6.89718 -0.020387 -0.024465 -0.044431
18.15617 7.70236 9.80064 -0.031791 -0.056026 -0.021075
18.28898 5.16545 4.99814 0.022043 0.047755 -0.036222
5.99063 9.98873 5.66451 0.003607 0.005437 -0.006517
6.58480 11.56855 5.13613 -0.002727 -0.015296 -0.012661
7.56245 10.86139 2.22590 -0.028981 -0.004435 -0.024822
7.72301 7.46673 5.05713 0.001256 0.008988 0.024542
8.83570 7.54626 3.67274 0.025282 -0.008532 -0.001362
7.08525 7.60155 3.39696 -0.001993 -0.018488 0.002744
3.19131 9.26091 2.56297 -0.019722 -0.017030 -0.011481
3.51442 8.78615 4.24934 -0.003410 -0.002518 -0.012324
4.64549 8.32058 2.96401 0.006632 0.008300 -0.004836
5.09588 11.71325 1.51976 -0.030855 0.025850 -0.034314
3.02126 11.66126 4.39031 -0.058625 -0.003969 0.021584
11.17022 11.21193 3.96329 -0.049964 0.008364 -0.029522
10.65431 11.97177 6.23788 0.004047 -0.009844 -0.004747
14.09497 8.52638 6.05021 0.007834 -0.014273 -0.007896
13.34981 9.01336 3.80004 -0.059357 0.004684 0.009266
10.17599 7.45254 6.58012 -0.031693 -0.037895 -0.000575
12.30790 7.77204 7.75434 0.027272 -0.001952 0.004020
9.29181 9.52544 8.28464 -0.005158 -0.021814 -0.007901
10.71004 9.82012 9.11113 0.051077 0.003507 0.013362
14.66091 11.34131 4.65747 -0.074075 0.074493 -0.016982
13.83833 11.61378 6.08048 0.055029 0.053249 0.041062
19.42285 12.82180 8.49096 0.078893 0.053101 0.049163
20.60707 12.46222 7.22178 -0.017509 -0.014235 -0.015554
18.54580 12.47761 4.72466 -0.010853 0.015109 0.027101
16.75681 11.50729 8.68151 0.034473 -0.003978 -0.107088
16.13595 10.76672 7.17899 -0.166734 0.078145 0.109615
16.20051 12.54355 7.33434 -0.092798 0.089121 -0.000220
17.95433 16.52221 6.94058 0.016488 -0.032150 -0.007727
18.04671 15.62635 8.47116 0.010143 -0.011215 0.013611
17.01225 15.03549 7.15950 0.025386 -0.046035 -0.020977
19.52158 15.03006 4.47796 -0.001580 -0.003567 0.008696
20.84164 16.05678 7.64051 0.005478 -0.035262 -0.052760
19.55307 8.33641 5.18310 0.025432 -0.016296 -0.024295
20.38638 8.00970 7.46025 0.013512 -0.058016 -0.013305
15.99709 5.78521 6.05862 -0.000158 0.018484 0.012417
17.00401 7.27971 4.37055 0.001190 0.032059 -0.009082
15.97054 8.28388 8.60797 0.013543 -0.010965 -0.022892
16.60511 5.91892 8.66544 0.033914 0.019800 -0.007770
18.34595 8.67647 10.01407 0.019573 0.070207 0.030396
18.96991 7.12782 10.00194 0.033854 -0.013125 0.006715
19.02143 5.37394 4.32199 -0.041065 -0.004166 0.038944
18.55736 4.38685 5.59496 -0.006476 0.001097 0.013828
-----------------------------------------------------------------------------------
total drift: 0.010496 -0.028532 0.002061
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.4450611765 eV
energy without entropy= -383.4959640359 energy(sigma->0) = -383.46202880
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.494 0.013 2.179
2 0.672 1.506 0.017 2.195
3 0.672 1.504 0.017 2.193
4 0.672 1.495 0.013 2.180
5 0.673 1.509 0.017 2.198
6 0.671 1.502 0.017 2.191
7 0.667 0.963 0.335 1.965
8 0.673 0.960 0.318 1.951
9 0.678 0.962 0.267 1.908
10 0.681 0.987 0.239 1.906
11 0.679 0.982 0.235 1.896
12 0.667 0.964 0.337 1.968
13 0.672 0.958 0.318 1.948
14 0.673 0.966 0.275 1.914
15 0.678 0.979 0.234 1.891
16 0.679 0.979 0.236 1.894
17 1.243 2.951 0.010 4.204
18 1.236 2.972 0.005 4.213
19 1.242 2.953 0.010 4.205
20 1.245 2.944 0.010 4.200
21 1.243 2.949 0.010 4.203
22 1.234 2.977 0.005 4.216
23 1.242 2.952 0.010 4.204
24 1.245 2.944 0.010 4.199
25 0.974 2.196 0.006 3.176
26 0.964 2.234 0.014 3.212
27 0.970 2.224 0.015 3.209
28 0.975 2.191 0.006 3.172
29 0.962 2.242 0.014 3.218
30 0.963 2.232 0.014 3.209
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 0.162 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 0.161
41 0.155 0.006 0.000 0.162
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.151 0.001 0.000 0.152
45 0.151 0.001 0.000 0.152
46 0.152 0.001 0.000 0.153
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 0.160 0.004 0.000 0.164
51 0.161 0.004 0.000 0.166
52 0.160 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 0.161 0.002 0.000 0.163
56 0.160 0.002 0.000 0.163
57 0.163 0.002 0.000 0.165
58 0.161 0.002 0.000 0.163
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 0.153
64 0.153 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.152 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 0.161 0.004 0.000 0.166
70 0.161 0.004 0.000 0.166
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.11 55.78 3.04 91.93
total amount of memory used by VASP MPI-rank0 563004. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7972. 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): 694.487
User time (sec): 621.124
System time (sec): 73.363
Elapsed time (sec): 696.913
Maximum memory used (kb): 1303356.
Average memory used (kb): N/A
Minor page faults: 374518
Major page faults: 0
Voluntary context switches: 12941