iterations/neb0_image04_iter62_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 10:59:29
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 1.10 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- 37 1.10 39 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 0.580 0.505- 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 1.67 1 1.86 3 1.87
9 0.356 0.540 0.354- 42 1.48 43 1.49 18 1.65 25 1.75
10 0.443 0.474 0.348- 45 1.50 44 1.50 27 1.72 25 1.73
11 0.370 0.422 0.478- 47 1.49 46 1.49 26 1.73 25 1.76
12 0.612 0.575 0.450- 22 1.65 21 1.66 5 1.86 4 1.88
13 0.648 0.726 0.448- 24 1.67 23 1.68 4 1.86 6 1.88
14 0.641 0.422 0.443- 64 1.49 63 1.50 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 0.567- 67 1.49 68 1.49 29 1.72 28 1.77
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 0.562 0.144- 40 0.97 8 1.67
20 0.129 0.597 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 1.68
24 0.695 0.769 0.463- 62 0.96 13 1.67
25 0.390 0.476 0.394- 10 1.73 9 1.75 11 1.76
26 0.341 0.460 0.563- 48 1.02 49 1.02 11 1.73
27 0.461 0.556 0.346- 50 1.01 51 1.02 10 1.72
28 0.595 0.371 0.460- 14 1.74 15 1.76 16 1.77
29 0.605 0.385 0.653- 70 1.01 69 1.02 16 1.72
30 0.610 0.258 0.333- 71 1.02 72 1.02 15 1.73
31 0.200 0.499 0.378- 1 1.10
32 0.219 0.578 0.342- 1 1.10
33 0.252 0.543 0.148- 17 0.98
34 0.257 0.373 0.337- 2 1.10
35 0.294 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 1.48
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 0.311- 27 1.01
51 0.462 0.581 0.406- 27 1.02
52 0.647 0.641 0.566- 4 1.10
53 0.687 0.623 0.482- 4 1.10
54 0.618 0.624 0.315- 21 0.98
55 0.558 0.575 0.578- 5 1.10
56 0.537 0.539 0.478- 5 1.10
57 0.540 0.627 0.489- 5 1.10
58 0.599 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 0.751 0.299- 23 0.97
62 0.695 0.803 0.509- 24 0.96
63 0.652 0.417 0.346- 14 1.50
64 0.680 0.401 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 1.01
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)
0.211263130 0.527554910 0.318675160
0.262871490 0.396664210 0.271560520
0.132810170 0.456419910 0.220833920
0.652331570 0.639629110 0.493266800
0.557049280 0.580311550 0.505260580
0.599355060 0.775529730 0.491903320
0.264817190 0.489843560 0.277143420
0.164395390 0.536107460 0.238352000
0.355845750 0.540378540 0.353584090
0.443053810 0.474201160 0.348122270
0.370462340 0.422278720 0.477994080
0.612361140 0.575380550 0.449619850
0.647729110 0.726030650 0.447562810
0.640657110 0.421864280 0.442512050
0.574988680 0.321263830 0.371110420
0.570166600 0.365839740 0.566578820
0.276971170 0.520310160 0.177633870
0.304276620 0.512104830 0.348021280
0.188548340 0.562492270 0.144181370
0.129069330 0.596593540 0.267283660
0.604493360 0.583974860 0.340829080
0.632323170 0.500230260 0.470465520
0.643960400 0.713978660 0.337205920
0.694545300 0.769355540 0.462904980
0.390002390 0.476230900 0.394035560
0.341341870 0.460032000 0.563486080
0.460729640 0.556243970 0.346143120
0.594723170 0.370592610 0.459769580
0.605275690 0.385069260 0.653493950
0.609711170 0.258330840 0.333218630
0.199659000 0.499478310 0.377584010
0.219423390 0.578371990 0.342395210
0.252040400 0.543075960 0.148411300
0.257394140 0.373372490 0.337079810
0.294486550 0.377354790 0.244717760
0.236142760 0.380063280 0.226372040
0.106354100 0.463039160 0.170824240
0.117124770 0.439300250 0.283195730
0.154807940 0.416018050 0.197524950
0.169798210 0.585700170 0.101156100
0.100618900 0.583067790 0.292634670
0.372317520 0.560547410 0.264230460
0.355080020 0.598547200 0.415726740
0.469718760 0.426383610 0.403212270
0.445003240 0.450805190 0.253491150
0.339135170 0.372608210 0.438638300
0.410211510 0.388586180 0.517003800
0.309757830 0.476303460 0.552321480
0.356952080 0.491067460 0.607426600
0.488569420 0.567014250 0.310865260
0.461680250 0.580649300 0.405830610
0.647390420 0.641047020 0.566114810
0.686960180 0.623079640 0.481566550
0.618244050 0.623842450 0.315025090
0.558495500 0.575300920 0.578134410
0.537447910 0.538573270 0.478067790
0.539990650 0.627174340 0.488838210
0.598501710 0.826099960 0.462844110
0.601606020 0.781297020 0.564767240
0.567067610 0.751769020 0.477380430
0.650748220 0.751466740 0.298624020
0.694746080 0.802642620 0.509237010
0.651804500 0.416782330 0.345506470
0.679565950 0.400504040 0.497393580
0.533260580 0.289198250 0.403990450
0.566845810 0.363994880 0.291363480
0.532446000 0.414160760 0.573871630
0.553503400 0.295996150 0.577764750
0.611559500 0.433882780 0.667673580
0.632325600 0.356346000 0.666796020
0.634087490 0.268647610 0.288304570
0.618675220 0.219304930 0.373148690
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)
0.21126313 0.52755491 0.31867516
0.26287149 0.39666421 0.27156052
0.13281017 0.45641991 0.22083392
0.65233157 0.63962911 0.49326680
0.55704928 0.58031155 0.50526058
0.59935506 0.77552973 0.49190332
0.26481719 0.48984356 0.27714342
0.16439539 0.53610746 0.23835200
0.35584575 0.54037854 0.35358409
0.44305381 0.47420116 0.34812227
0.37046234 0.42227872 0.47799408
0.61236114 0.57538055 0.44961985
0.64772911 0.72603065 0.44756281
0.64065711 0.42186428 0.44251205
0.57498868 0.32126383 0.37111042
0.57016660 0.36583974 0.56657882
0.27697117 0.52031016 0.17763387
0.30427662 0.51210483 0.34802128
0.18854834 0.56249227 0.14418137
0.12906933 0.59659354 0.26728366
0.60449336 0.58397486 0.34082908
0.63232317 0.50023026 0.47046552
0.64396040 0.71397866 0.33720592
0.69454530 0.76935554 0.46290498
0.39000239 0.47623090 0.39403556
0.34134187 0.46003200 0.56348608
0.46072964 0.55624397 0.34614312
0.59472317 0.37059261 0.45976958
0.60527569 0.38506926 0.65349395
0.60971117 0.25833084 0.33321863
0.19965900 0.49947831 0.37758401
0.21942339 0.57837199 0.34239521
0.25204040 0.54307596 0.14841130
0.25739414 0.37337249 0.33707981
0.29448655 0.37735479 0.24471776
0.23614276 0.38006328 0.22637204
0.10635410 0.46303916 0.17082424
0.11712477 0.43930025 0.28319573
0.15480794 0.41601805 0.19752495
0.16979821 0.58570017 0.10115610
0.10061890 0.58306779 0.29263467
0.37231752 0.56054741 0.26423046
0.35508002 0.59854720 0.41572674
0.46971876 0.42638361 0.40321227
0.44500324 0.45080519 0.25349115
0.33913517 0.37260821 0.43863830
0.41021151 0.38858618 0.51700380
0.30975783 0.47630346 0.55232148
0.35695208 0.49106746 0.60742660
0.48856942 0.56701425 0.31086526
0.46168025 0.58064930 0.40583061
0.64739042 0.64104702 0.56611481
0.68696018 0.62307964 0.48156655
0.61824405 0.62384245 0.31502509
0.55849550 0.57530092 0.57813441
0.53744791 0.53857327 0.47806779
0.53999065 0.62717434 0.48883821
0.59850171 0.82609996 0.46284411
0.60160602 0.78129702 0.56476724
0.56706761 0.75176902 0.47738043
0.65074822 0.75146674 0.29862402
0.69474608 0.80264262 0.50923701
0.65180450 0.41678233 0.34550647
0.67956595 0.40050404 0.49739358
0.53326058 0.28919825 0.40399045
0.56684581 0.36399488 0.29136348
0.53244600 0.41416076 0.57387163
0.55350340 0.29599615 0.57776475
0.61155950 0.43388278 0.66767358
0.63232560 0.35634600 0.66679602
0.63408749 0.26864761 0.28830457
0.61867522 0.21930493 0.37314869
position of ions in cartesian coordinates (Angst):
6.33789390 10.55109820 4.78012740
7.88614470 7.93328420 4.07340780
3.98430510 9.12839820 3.31250880
19.56994710 12.79258220 7.39900200
16.71147840 11.60623100 7.57890870
17.98065180 15.51059460 7.37854980
7.94451570 9.79687120 4.15715130
4.93186170 10.72214920 3.57528000
10.67537250 10.80757080 5.30376135
13.29161430 9.48402320 5.22183405
11.11387020 8.44557440 7.16991120
18.37083420 11.50761100 6.74429775
19.43187330 14.52061300 6.71344215
19.21971330 8.43728560 6.63768075
17.24966040 6.42527660 5.56665630
17.10499800 7.31679480 8.49868230
8.30913510 10.40620320 2.66450805
9.12829860 10.24209660 5.22031920
5.65645020 11.24984540 2.16272055
3.87207990 11.93187080 4.00925490
18.13480080 11.67949720 5.11243620
18.96969510 10.00460520 7.05698280
19.31881200 14.27957320 5.05808880
20.83635900 15.38711080 6.94357470
11.70007170 9.52461800 5.91053340
10.24025610 9.20064000 8.45229120
13.82188920 11.12487940 5.19214680
17.84169510 7.41185220 6.89654370
18.15827070 7.70138520 9.80240925
18.29133510 5.16661680 4.99827945
5.98977000 9.98956620 5.66376015
6.58270170 11.56743980 5.13592815
7.56121200 10.86151920 2.22616950
7.72182420 7.46744980 5.05619715
8.83459650 7.54709580 3.67076640
7.08428280 7.60126560 3.39558060
3.19062300 9.26078320 2.56236360
3.51374310 8.78600500 4.24793595
4.64423820 8.32036100 2.96287425
5.09394630 11.71400340 1.51734150
3.01856700 11.66135580 4.38952005
11.16952560 11.21094820 3.96345690
10.65240060 11.97094400 6.23590110
14.09156280 8.52767220 6.04818405
13.35009720 9.01610380 3.80236725
10.17405510 7.45216420 6.57957450
12.30634530 7.77172360 7.75505700
9.29273490 9.52606920 8.28482220
10.70856240 9.82134920 9.11139900
14.65708260 11.34028500 4.66297890
13.85040750 11.61298600 6.08745915
19.42171260 12.82094040 8.49172215
20.60880540 12.46159280 7.22349825
18.54732150 12.47684900 4.72537635
16.75486500 11.50601840 8.67201615
16.12343730 10.77146540 7.17101685
16.19971950 12.54348680 7.33257315
17.95505130 16.52199920 6.94266165
18.04818060 15.62594040 8.47150860
17.01202830 15.03538040 7.16070645
19.52244660 15.02933480 4.47936030
20.84238240 16.05285240 7.63855515
19.55413500 8.33564660 5.18259705
20.38697850 8.01008080 7.46090370
15.99781740 5.78396500 6.05985675
17.00537430 7.27989760 4.37045220
15.97338000 8.28321520 8.60807445
16.60510200 5.91992300 8.66647125
18.34678500 8.67765560 10.01510370
18.96976800 7.12692000 10.00194030
19.02262470 5.37295220 4.32456855
18.56025660 4.38609860 5.59723035
--------------------------------------------------------------------------------------------------------
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 563003. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7971. 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 2379
Maximum index for augmentation-charges 1420 (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) : 0.1448844E+04 (-0.4421225E+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 = 14375.94847931
-Hartree energ DENC = -19892.64138170
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.91268186
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01562517
eigenvalues EBANDS = -1104.24095203
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1448.84440479 eV
energy without entropy = 1448.82877962 energy(sigma->0) = 1448.83919640
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.1217911E+04 (-0.1140790E+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 = 14375.94847931
-Hartree energ DENC = -19892.64138170
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.91268186
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04856725
eigenvalues EBANDS = -2322.18524044
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 230.93305846 eV
energy without entropy = 230.88449121 energy(sigma->0) = 230.91686938
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.5954787E+03 (-0.5921985E+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 = 14375.94847931
-Hartree energ DENC = -19892.64138170
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.91268186
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03124777
eigenvalues EBANDS = -2917.64658185
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -364.54560243 eV
energy without entropy = -364.57685020 energy(sigma->0) = -364.55601836
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.6895693E+02 (-0.6870528E+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 = 14375.94847931
-Hartree energ DENC = -19892.64138170
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.91268186
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03635056
eigenvalues EBANDS = -2986.60861913
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.50253693 eV
energy without entropy = -433.53888748 energy(sigma->0) = -433.51465378
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1542880E+01 (-0.1540373E+01)
number of electron 184.0000048 magnetization
augmentation part 8.2901313 magnetization
Broyden mixing:
rms(total) = 0.42679E+01 rms(broyden)= 0.42655E+01
rms(prec ) = 0.44281E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14375.94847931
-Hartree energ DENC = -19892.64138170
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.91268186
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03702022
eigenvalues EBANDS = -2988.15216912
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.04541726 eV
energy without entropy = -435.08243748 energy(sigma->0) = -435.05775733
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4601282E+02 (-0.1490644E+02)
number of electron 184.0000039 magnetization
augmentation part 6.3899195 magnetization
Broyden mixing:
rms(total) = 0.20836E+01 rms(broyden)= 0.20829E+01
rms(prec ) = 0.21219E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1504
1.1504
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14375.94847931
-Hartree energ DENC = -20321.66822360
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.24687846
PAW double counting = 10135.70626913 -9990.22413487
entropy T*S EENTRO = 0.03372245
eigenvalues EBANDS = -2533.31728986
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.03259338 eV
energy without entropy = -389.06631583 energy(sigma->0) = -389.04383420
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3483150E+01 (-0.1303258E+01)
number of electron 184.0000039 magnetization
augmentation part 6.0999413 magnetization
Broyden mixing:
rms(total) = 0.10404E+01 rms(broyden)= 0.10402E+01
rms(prec ) = 0.10655E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2888
1.2888 1.2888
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14375.94847931
-Hartree energ DENC = -20464.23516747
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.45511543
PAW double counting = 15045.21690129 -14900.45265797
entropy T*S EENTRO = 0.02281711
eigenvalues EBANDS = -2394.74663708
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.54944380 eV
energy without entropy = -385.57226091 energy(sigma->0) = -385.55704951
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1469117E+01 (-0.1949223E+00)
number of electron 184.0000037 magnetization
augmentation part 6.1927396 magnetization
Broyden mixing:
rms(total) = 0.43009E+00 rms(broyden)= 0.43003E+00
rms(prec ) = 0.44951E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4730
2.2731 1.0730 1.0730
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14375.94847931
-Hartree energ DENC = -20537.90984020
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.46178039
PAW double counting = 17274.54339951 -17129.99422772
entropy T*S EENTRO = 0.03694916
eigenvalues EBANDS = -2323.40857314
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.08032710 eV
energy without entropy = -384.11727625 energy(sigma->0) = -384.09264348
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5557883E+00 (-0.1160237E+00)
number of electron 184.0000038 magnetization
augmentation part 6.1692479 magnetization
Broyden mixing:
rms(total) = 0.10344E+00 rms(broyden)= 0.10331E+00
rms(prec ) = 0.12338E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3275
2.3215 1.0559 1.0559 0.8766
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14375.94847931
-Hartree energ DENC = -20621.31994539
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.60364453
PAW double counting = 18950.20090394 -18805.95086873
entropy T*S EENTRO = 0.03016198
eigenvalues EBANDS = -2243.27862001
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52453877 eV
energy without entropy = -383.55470075 energy(sigma->0) = -383.53459276
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.6418489E-01 (-0.1182503E-01)
number of electron 184.0000038 magnetization
augmentation part 6.1581184 magnetization
Broyden mixing:
rms(total) = 0.90816E-01 rms(broyden)= 0.90769E-01
rms(prec ) = 0.10747E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2430
2.2897 1.1805 0.9294 0.9077 0.9077
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14375.94847931
-Hartree energ DENC = -20640.88939011
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.16831132
PAW double counting = 19043.03118265 -18898.76068913
entropy T*S EENTRO = 0.04315418
eigenvalues EBANDS = -2224.24310769
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46035388 eV
energy without entropy = -383.50350806 energy(sigma->0) = -383.47473861
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.2166074E-01 (-0.9702410E-02)
number of electron 184.0000037 magnetization
augmentation part 6.1519727 magnetization
Broyden mixing:
rms(total) = 0.84551E-01 rms(broyden)= 0.84370E-01
rms(prec ) = 0.10052E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2030
2.1510 1.6871 1.0659 1.0659 0.6240 0.6240
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14375.94847931
-Hartree energ DENC = -20651.45821475
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.33170742
PAW double counting = 19034.55255151 -18890.23516750
entropy T*S EENTRO = 0.04168713
eigenvalues EBANDS = -2213.86144183
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43869314 eV
energy without entropy = -383.48038026 energy(sigma->0) = -383.45258884
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.2471691E-01 (-0.1145383E-01)
number of electron 184.0000038 magnetization
augmentation part 6.1537800 magnetization
Broyden mixing:
rms(total) = 0.58144E-01 rms(broyden)= 0.57929E-01
rms(prec ) = 0.72644E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1979
2.1062 2.1062 1.1484 1.1484 0.9083 0.4839 0.4839
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14375.94847931
-Hartree energ DENC = -20665.87339622
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.55971106
PAW double counting = 19014.15334659 -18869.78371810
entropy T*S EENTRO = 0.04589590
eigenvalues EBANDS = -2199.70600037
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41397623 eV
energy without entropy = -383.45987213 energy(sigma->0) = -383.42927486
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) : 0.2437640E-02 (-0.2289978E-01)
number of electron 184.0000037 magnetization
augmentation part 6.1519619 magnetization
Broyden mixing:
rms(total) = 0.85241E-01 rms(broyden)= 0.85039E-01
rms(prec ) = 0.98061E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2449
2.5467 2.5467 1.0959 1.0959 0.8758 0.7164 0.7164 0.3655
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14375.94847931
-Hartree energ DENC = -20678.42007436
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.77920724
PAW double counting = 19018.74646710 -18874.34634916
entropy T*S EENTRO = 0.04407644
eigenvalues EBANDS = -2187.40505075
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41153859 eV
energy without entropy = -383.45561503 energy(sigma->0) = -383.42623074
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.1775991E-01 (-0.4188031E-02)
number of electron 184.0000038 magnetization
augmentation part 6.1501317 magnetization
Broyden mixing:
rms(total) = 0.47428E-01 rms(broyden)= 0.47331E-01
rms(prec ) = 0.54752E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1676
2.5967 2.5967 1.0954 1.0954 0.9209 0.6450 0.6450 0.4566 0.4566
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14375.94847931
-Hartree energ DENC = -20696.50386853
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.08156725
PAW double counting = 19015.87548723 -18871.44565989
entropy T*S EENTRO = 0.04496843
eigenvalues EBANDS = -2169.63645807
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39377868 eV
energy without entropy = -383.43874710 energy(sigma->0) = -383.40876815
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.3430014E-03 (-0.1043470E-02)
number of electron 184.0000038 magnetization
augmentation part 6.1483359 magnetization
Broyden mixing:
rms(total) = 0.30319E-01 rms(broyden)= 0.30298E-01
rms(prec ) = 0.37321E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1778
2.8781 2.5945 1.1057 1.1057 0.9929 0.6741 0.6741 0.6875 0.6875 0.3779
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14375.94847931
-Hartree energ DENC = -20701.01324798
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12423878
PAW double counting = 18999.96229946 -18855.52803162
entropy T*S EENTRO = 0.04706781
eigenvalues EBANDS = -2165.17663304
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39412168 eV
energy without entropy = -383.44118949 energy(sigma->0) = -383.40981095
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.3649432E-02 (-0.5846735E-03)
number of electron 184.0000038 magnetization
augmentation part 6.1482735 magnetization
Broyden mixing:
rms(total) = 0.15711E-01 rms(broyden)= 0.15664E-01
rms(prec ) = 0.21997E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2004
3.1226 2.5343 1.1733 1.1733 1.0141 0.8905 0.8905 0.6687 0.6687 0.6747
0.3934
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14375.94847931
-Hartree energ DENC = -20708.65812483
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20064163
PAW double counting = 18982.38641879 -18837.94057803
entropy T*S EENTRO = 0.04933214
eigenvalues EBANDS = -2157.62564572
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39777111 eV
energy without entropy = -383.44710325 energy(sigma->0) = -383.41421516
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) :-0.8717102E-02 (-0.4087254E-03)
number of electron 184.0000038 magnetization
augmentation part 6.1478331 magnetization
Broyden mixing:
rms(total) = 0.16195E-01 rms(broyden)= 0.16156E-01
rms(prec ) = 0.20572E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2173
3.3183 2.5363 1.1964 1.1964 1.0858 1.0858 0.9915 0.7306 0.7306 0.6738
0.6738 0.3887
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14375.94847931
-Hartree energ DENC = -20715.98252813
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25827797
PAW double counting = 18971.06520451 -18826.61619795
entropy T*S EENTRO = 0.05191355
eigenvalues EBANDS = -2150.37334306
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40648821 eV
energy without entropy = -383.45840176 energy(sigma->0) = -383.42379273
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.7630563E-02 (-0.3653641E-03)
number of electron 184.0000038 magnetization
augmentation part 6.1471743 magnetization
Broyden mixing:
rms(total) = 0.13115E-01 rms(broyden)= 0.13090E-01
rms(prec ) = 0.15684E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2508
3.8784 2.5709 1.8343 1.2653 0.8155 0.8155 0.9346 0.9346 0.8217 0.8217
0.5888 0.5888 0.3905
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14375.94847931
-Hartree energ DENC = -20721.27349738
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29074412
PAW double counting = 18965.72203361 -18821.27066183
entropy T*S EENTRO = 0.05073481
eigenvalues EBANDS = -2145.12365701
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41411878 eV
energy without entropy = -383.46485359 energy(sigma->0) = -383.43103038
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.5010922E-02 (-0.1912231E-03)
number of electron 184.0000038 magnetization
augmentation part 6.1473890 magnetization
Broyden mixing:
rms(total) = 0.18081E-01 rms(broyden)= 0.18067E-01
rms(prec ) = 0.19975E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2171
3.8293 2.5154 1.5928 1.3172 0.9969 0.9969 1.0445 1.0445 0.7014 0.7014
0.6578 0.6578 0.5931 0.3908
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14375.94847931
-Hartree energ DENC = -20725.44701590
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.31438177
PAW double counting = 18957.45087845 -18812.99695595
entropy T*S EENTRO = 0.05097022
eigenvalues EBANDS = -2140.98157319
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41912970 eV
energy without entropy = -383.47009992 energy(sigma->0) = -383.43611977
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) :-0.1962345E-02 (-0.5946971E-04)
number of electron 184.0000038 magnetization
augmentation part 6.1474598 magnetization
Broyden mixing:
rms(total) = 0.13485E-01 rms(broyden)= 0.13476E-01
rms(prec ) = 0.15364E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2891
4.5296 2.5518 2.2381 1.1497 1.1497 1.1912 1.0988 1.0988 0.6993 0.6993
0.6502 0.6502 0.6199 0.6199 0.3902
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14375.94847931
-Hartree energ DENC = -20726.30309920
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.32319545
PAW double counting = 18960.22595853 -18815.77269898
entropy T*S EENTRO = 0.05169704
eigenvalues EBANDS = -2140.13632979
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42109204 eV
energy without entropy = -383.47278909 energy(sigma->0) = -383.43832439
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.7945055E-02 (-0.8948838E-04)
number of electron 184.0000038 magnetization
augmentation part 6.1469437 magnetization
Broyden mixing:
rms(total) = 0.13831E-01 rms(broyden)= 0.13810E-01
rms(prec ) = 0.15187E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3451
5.5867 2.6332 2.4013 1.1922 1.1922 1.2596 0.8617 0.8617 0.9463 0.9463
0.6729 0.6729 0.7094 0.5974 0.5974 0.3904
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14375.94847931
-Hartree energ DENC = -20729.73865681
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.33703513
PAW double counting = 18964.40129330 -18819.94815430
entropy T*S EENTRO = 0.05104440
eigenvalues EBANDS = -2136.72178371
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42903710 eV
energy without entropy = -383.48008150 energy(sigma->0) = -383.44605190
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.4156253E-02 (-0.9214218E-04)
number of electron 184.0000038 magnetization
augmentation part 6.1469834 magnetization
Broyden mixing:
rms(total) = 0.91963E-02 rms(broyden)= 0.91666E-02
rms(prec ) = 0.10257E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2992
5.5964 2.4860 2.4860 1.3061 1.3061 1.1858 0.9313 0.9313 0.9914 0.6898
0.6898 0.7142 0.7142 0.5868 0.3906 0.5405 0.5405
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14375.94847931
-Hartree energ DENC = -20731.32666800
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.33625227
PAW double counting = 18964.66006662 -18820.20446122
entropy T*S EENTRO = 0.05029805
eigenvalues EBANDS = -2135.13886597
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43319335 eV
energy without entropy = -383.48349140 energy(sigma->0) = -383.44995937
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.2146137E-02 (-0.2210017E-04)
number of electron 184.0000038 magnetization
augmentation part 6.1471652 magnetization
Broyden mixing:
rms(total) = 0.51966E-02 rms(broyden)= 0.51788E-02
rms(prec ) = 0.60311E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3587
6.3155 2.8266 2.4081 1.3155 1.3155 1.1612 1.1233 1.1233 0.8798 0.8798
0.7654 0.7654 0.7151 0.6473 0.6473 0.3905 0.5881 0.5881
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14375.94847931
-Hartree energ DENC = -20731.54512161
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.33452491
PAW double counting = 18967.09274503 -18822.63680175
entropy T*S EENTRO = 0.05080771
eigenvalues EBANDS = -2134.92167868
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43533949 eV
energy without entropy = -383.48614720 energy(sigma->0) = -383.45227539
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.3468811E-02 (-0.2215234E-04)
number of electron 184.0000038 magnetization
augmentation part 6.1470982 magnetization
Broyden mixing:
rms(total) = 0.30220E-02 rms(broyden)= 0.30161E-02
rms(prec ) = 0.34755E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4203
6.4902 2.9799 2.2838 2.0182 2.0182 1.2107 1.1659 1.1659 0.8849 0.8849
0.7767 0.7767 0.7522 0.7522 0.6497 0.6497 0.3905 0.5677 0.5677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14375.94847931
-Hartree energ DENC = -20732.38816075
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.33077826
PAW double counting = 18967.70096259 -18823.24458114
entropy T*S EENTRO = 0.05086951
eigenvalues EBANDS = -2134.07886167
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43880830 eV
energy without entropy = -383.48967781 energy(sigma->0) = -383.45576480
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.3909942E-02 (-0.3412784E-04)
number of electron 184.0000038 magnetization
augmentation part 6.1470319 magnetization
Broyden mixing:
rms(total) = 0.46546E-02 rms(broyden)= 0.46399E-02
rms(prec ) = 0.52086E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4731
7.1501 3.6938 2.3616 2.3616 1.4522 1.4522 1.1443 1.1443 1.0958 0.8025
0.8025 0.8031 0.8031 0.8147 0.7139 0.6628 0.6628 0.3905 0.5751 0.5751
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14375.94847931
-Hartree energ DENC = -20732.75012901
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.32366144
PAW double counting = 18968.71696789 -18824.26031532
entropy T*S EENTRO = 0.05141044
eigenvalues EBANDS = -2133.71449859
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44271824 eV
energy without entropy = -383.49412868 energy(sigma->0) = -383.45985505
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1252693E-02 (-0.9229996E-05)
number of electron 184.0000038 magnetization
augmentation part 6.1470791 magnetization
Broyden mixing:
rms(total) = 0.40853E-02 rms(broyden)= 0.40845E-02
rms(prec ) = 0.44936E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4426
7.1932 3.7723 2.3953 2.3953 1.4498 1.4498 1.2137 1.0962 1.0962 0.8177
0.8177 0.8293 0.7825 0.7825 0.5745 0.5745 0.6808 0.6808 0.6508 0.6508
0.3905
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14375.94847931
-Hartree energ DENC = -20732.99415583
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.32045739
PAW double counting = 18968.92938642 -18824.47261746
entropy T*S EENTRO = 0.05136994
eigenvalues EBANDS = -2133.46859630
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44397093 eV
energy without entropy = -383.49534087 energy(sigma->0) = -383.46109425
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.2798012E-03 (-0.1104577E-05)
number of electron 184.0000038 magnetization
augmentation part 6.1470422 magnetization
Broyden mixing:
rms(total) = 0.30937E-02 rms(broyden)= 0.30932E-02
rms(prec ) = 0.34044E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4795
7.5129 4.0263 2.4179 2.4179 1.4686 1.4686 1.2909 1.1174 1.1174 1.0307
1.0307 0.8587 0.8587 0.7942 0.7942 0.7517 0.7517 0.6556 0.6556 0.3905
0.5698 0.5698
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14375.94847931
-Hartree energ DENC = -20733.02954916
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.32029490
PAW double counting = 18968.44897671 -18823.99228549
entropy T*S EENTRO = 0.05127888
eigenvalues EBANDS = -2133.43315147
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44425073 eV
energy without entropy = -383.49552961 energy(sigma->0) = -383.46134369
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.6746196E-03 (-0.3747301E-05)
number of electron 184.0000038 magnetization
augmentation part 6.1470153 magnetization
Broyden mixing:
rms(total) = 0.11480E-02 rms(broyden)= 0.11422E-02
rms(prec ) = 0.12802E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5063
7.8102 4.3707 2.4898 2.4898 1.7422 1.7422 1.2494 1.0786 1.0786 1.0169
1.0169 0.9142 0.9142 0.8002 0.8002 0.7826 0.7826 0.7160 0.3905 0.6580
0.6580 0.5711 0.5711
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14375.94847931
-Hartree energ DENC = -20733.14536019
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.31952060
PAW double counting = 18967.64419249 -18823.18758921
entropy T*S EENTRO = 0.05110119
eigenvalues EBANDS = -2133.31697513
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44492535 eV
energy without entropy = -383.49602655 energy(sigma->0) = -383.46195909
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 255
total energy-change (2. order) :-0.3225978E-03 (-0.1060623E-05)
number of electron 184.0000038 magnetization
augmentation part 6.1470040 magnetization
Broyden mixing:
rms(total) = 0.94444E-03 rms(broyden)= 0.94318E-03
rms(prec ) = 0.10307E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5238
8.0355 4.5159 2.5134 2.5134 1.9119 1.9119 1.0961 1.0961 1.1967 1.1967
1.1058 1.1058 0.8076 0.8076 0.9046 0.7865 0.7865 0.7154 0.7154 0.3905
0.6584 0.6584 0.5704 0.5704
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14375.94847931
-Hartree energ DENC = -20733.19628579
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.31947909
PAW double counting = 18967.74665688 -18823.29012097
entropy T*S EENTRO = 0.05106878
eigenvalues EBANDS = -2133.26623084
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44524795 eV
energy without entropy = -383.49631673 energy(sigma->0) = -383.46227088
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1997867E-03 (-0.7283970E-06)
number of electron 184.0000038 magnetization
augmentation part 6.1469909 magnetization
Broyden mixing:
rms(total) = 0.78226E-03 rms(broyden)= 0.77896E-03
rms(prec ) = 0.86286E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5740
8.2971 5.1089 2.6643 2.5657 2.0251 2.0251 1.2776 1.2776 1.2207 1.2207
1.2155 1.2155 0.8272 0.8272 0.7964 0.7964 0.5705 0.5705 0.9030 0.6572
0.6572 0.7622 0.7622 0.7155 0.3905
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14375.94847931
-Hartree energ DENC = -20733.22854803
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.31918332
PAW double counting = 18967.62721225 -18823.17066929
entropy T*S EENTRO = 0.05096201
eigenvalues EBANDS = -2133.23377289
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44544774 eV
energy without entropy = -383.49640975 energy(sigma->0) = -383.46243507
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1438264E-03 (-0.6360886E-06)
number of electron 184.0000038 magnetization
augmentation part 6.1469834 magnetization
Broyden mixing:
rms(total) = 0.49258E-03 rms(broyden)= 0.49140E-03
rms(prec ) = 0.52865E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5691
8.4191 5.2633 2.5407 2.5407 1.9609 1.9609 1.6553 1.6553 1.1232 1.1232
1.1637 1.1637 0.8266 0.8266 0.9377 0.9377 0.7893 0.7893 0.5705 0.5705
0.3905 0.6567 0.6567 0.8125 0.7312 0.7312
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14375.94847931
-Hartree energ DENC = -20733.24303915
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.31924499
PAW double counting = 18968.00331134 -18823.54678682
entropy T*S EENTRO = 0.05097933
eigenvalues EBANDS = -2133.21948616
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44559156 eV
energy without entropy = -383.49657090 energy(sigma->0) = -383.46258468
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.5692939E-04 (-0.2451156E-06)
number of electron 184.0000038 magnetization
augmentation part 6.1469629 magnetization
Broyden mixing:
rms(total) = 0.51863E-03 rms(broyden)= 0.51851E-03
rms(prec ) = 0.56565E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5862
8.5057 5.5080 2.6903 2.6903 1.9558 1.9558 1.8079 1.8079 1.1949 1.1949
1.1101 1.1101 1.0027 1.0027 0.8316 0.8316 0.9718 0.8028 0.8028 0.5705
0.5705 0.3905 0.6572 0.6572 0.7468 0.7468 0.7104
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14375.94847931
-Hartree energ DENC = -20733.25757236
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.31939625
PAW double counting = 18968.23901103 -18823.78253610
entropy T*S EENTRO = 0.05096528
eigenvalues EBANDS = -2133.20509749
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44564849 eV
energy without entropy = -383.49661378 energy(sigma->0) = -383.46263692
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.3202147E-04 (-0.1291968E-06)
number of electron 184.0000038 magnetization
augmentation part 6.1469612 magnetization
Broyden mixing:
rms(total) = 0.37774E-03 rms(broyden)= 0.37765E-03
rms(prec ) = 0.41439E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6407
8.5589 5.9150 2.9112 2.9112 2.4086 2.4086 1.8476 1.8476 1.4036 1.4036
1.0224 1.0224 1.0903 1.0903 0.8277 0.8277 0.9867 0.7986 0.7986 0.5705
0.5705 0.3905 0.6570 0.6570 0.7717 0.7717 0.7710 0.6985
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14375.94847931
-Hartree energ DENC = -20733.26237848
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.31936279
PAW double counting = 18968.15698773 -18823.70053520
entropy T*S EENTRO = 0.05097756
eigenvalues EBANDS = -2133.20027982
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44568052 eV
energy without entropy = -383.49665808 energy(sigma->0) = -383.46267304
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.3466901E-04 (-0.1913033E-06)
number of electron 184.0000038 magnetization
augmentation part 6.1469747 magnetization
Broyden mixing:
rms(total) = 0.10770E-03 rms(broyden)= 0.10571E-03
rms(prec ) = 0.11455E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6273
8.6727 6.1920 3.4757 2.5980 2.1934 2.1934 2.0433 1.3930 1.3930 1.4999
1.2493 1.0614 1.0614 1.0035 1.0035 0.8262 0.8262 0.5705 0.5705 0.7961
0.7961 0.3905 0.6570 0.6570 0.9070 0.9070 0.7673 0.7673 0.7199
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14375.94847931
-Hartree energ DENC = -20733.26402945
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.31920867
PAW double counting = 18968.02116539 -18823.56470223
entropy T*S EENTRO = 0.05100794
eigenvalues EBANDS = -2133.19855041
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44571518 eV
energy without entropy = -383.49672313 energy(sigma->0) = -383.46271783
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.4653839E-05 (-0.6587930E-07)
number of electron 184.0000038 magnetization
augmentation part 6.1469747 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14375.94847931
-Hartree energ DENC = -20733.26697039
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.31931480
PAW double counting = 18968.09998929 -18823.64351993
entropy T*S EENTRO = 0.05100841
eigenvalues EBANDS = -2133.19572693
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44571984 eV
energy without entropy = -383.49672825 energy(sigma->0) = -383.46272264
--------------------------------------------------------------------------------------------------------
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 -57.5377 2 -57.4033 3 -57.9487 4 -57.6852 5 -57.5228
6 -58.0424 7 -93.0316 8 -93.4812 9 -93.0304 10 -92.7437
11 -92.7852 12 -93.1683 13 -93.6073 14 -93.1305 15 -92.8498
16 -92.8010 17 -79.3583 18 -79.6885 19 -80.4198 20 -80.2296
21 -79.5557 22 -79.8216 23 -80.4841 24 -80.3074 25 -71.9811
26 -72.2346 27 -72.2097 28 -71.9533 29 -72.1694 30 -72.3583
31 -41.6781 32 -41.5800 33 -43.4235 34 -41.1996 35 -41.1608
36 -41.2569 37 -41.7574 38 -41.7875 39 -41.7159 40 -44.7031
41 -44.6325 42 -39.7309 43 -39.7830 44 -39.6550 45 -39.7431
46 -39.7232 47 -39.8085 48 -42.9406 49 -42.9248 50 -42.9290
51 -42.9153 52 -41.8190 53 -41.7073 54 -43.6298 55 -41.3898
56 -41.3166 57 -41.4608 58 -41.8195 59 -41.8599 60 -41.7905
61 -44.8264 62 -44.8309 63 -39.8938 64 -39.8233 65 -39.8688
66 -39.8364 67 -39.7366 68 -39.8057 69 -42.9279 70 -42.9598
71 -43.0731 72 -43.0476
E-fermi : -5.2024 XC(G=0): -1.0325 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0689 2.00000
2 -24.9823 2.00000
3 -24.5444 2.00000
4 -24.4280 2.00000
5 -24.1843 2.00000
6 -24.0475 2.00000
7 -23.6810 2.00000
8 -23.5265 2.00000
9 -20.5770 2.00000
10 -20.5219 2.00000
11 -20.3531 2.00000
12 -20.3454 2.00000
13 -19.5442 2.00000
14 -19.5379 2.00000
15 -17.3087 2.00000
16 -17.2090 2.00000
17 -16.8308 2.00000
18 -16.6849 2.00000
19 -16.4103 2.00000
20 -16.2596 2.00000
21 -13.7275 2.00000
22 -13.5687 2.00000
23 -13.3949 2.00000
24 -13.2047 2.00000
25 -12.8256 2.00000
26 -12.7607 2.00000
27 -12.5642 2.00000
28 -12.4757 2.00000
29 -12.3007 2.00000
30 -12.1054 2.00000
31 -11.7472 2.00000
32 -11.5999 2.00000
33 -11.4628 2.00000
34 -11.3487 2.00000
35 -11.3214 2.00000
36 -11.2775 2.00000
37 -10.5576 2.00000
38 -10.5358 2.00000
39 -10.2758 2.00000
40 -10.1669 2.00000
41 -10.0160 2.00000
42 -9.9187 2.00000
43 -9.8483 2.00000
44 -9.7691 2.00000
45 -9.6643 2.00000
46 -9.6328 2.00000
47 -9.5435 2.00000
48 -9.5016 2.00000
49 -9.4097 2.00000
50 -9.3400 2.00000
51 -9.2938 2.00000
52 -9.1950 2.00000
53 -9.1224 2.00000
54 -9.0748 2.00000
55 -9.0635 2.00000
56 -8.9328 2.00000
57 -8.7939 2.00000
58 -8.7015 2.00000
59 -8.6364 2.00000
60 -8.6313 2.00000
61 -8.5076 2.00000
62 -8.4414 2.00000
63 -8.2324 2.00000
64 -8.1990 2.00000
65 -8.1045 2.00000
66 -8.0502 2.00000
67 -7.9182 2.00000
68 -7.8964 2.00000
69 -7.8600 2.00000
70 -7.7898 2.00000
71 -7.5489 2.00000
72 -7.4964 2.00000
73 -7.4669 2.00000
74 -7.3535 2.00000
75 -7.2075 2.00000
76 -7.1308 2.00000
77 -7.1036 2.00000
78 -7.0067 2.00000
79 -6.8950 2.00000
80 -6.8266 2.00000
81 -6.7868 2.00000
82 -6.7105 2.00000
83 -6.6709 2.00000
84 -6.5479 2.00000
85 -6.1126 2.00000
86 -6.0391 2.00000
87 -5.9216 2.00000
88 -5.8682 2.00003
89 -5.4355 2.06975
90 -5.4095 2.05689
91 -5.3618 1.97847
92 -5.3356 1.89487
93 -0.8302 -0.00000
94 -0.7607 -0.00000
95 -0.3794 -0.00000
96 -0.3240 -0.00000
97 -0.2020 -0.00000
98 -0.1096 -0.00000
99 -0.0487 -0.00000
100 -0.0311 -0.00000
101 0.1550 0.00000
102 0.2463 0.00000
103 0.2720 0.00000
104 0.3318 0.00000
105 0.3916 0.00000
106 0.3992 0.00000
107 0.5223 0.00000
108 0.5317 0.00000
109 0.5487 0.00000
110 0.6091 0.00000
111 0.6302 0.00000
112 0.6727 0.00000
113 0.6833 0.00000
114 0.7032 0.00000
115 0.7518 0.00000
116 0.7834 0.00000
117 0.8036 0.00000
118 0.8223 0.00000
119 0.8463 0.00000
120 0.8610 0.00000
121 0.9042 0.00000
122 0.9220 0.00000
123 0.9473 0.00000
124 1.0502 0.00000
125 1.0733 0.00000
126 1.0765 0.00000
127 1.0878 0.00000
128 1.1136 0.00000
129 1.1560 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
10.177 13.533 0.001 0.003 -0.001 -0.004 -0.010 0.003
13.533 17.995 0.002 0.004 -0.001 -0.006 -0.014 0.004
0.001 0.002 -4.314 0.001 -0.003 8.441 -0.003 0.005
0.003 0.004 0.001 -4.311 0.001 -0.003 8.436 -0.002
-0.001 -0.001 -0.003 0.001 -4.307 0.005 -0.002 8.429
-0.004 -0.006 8.441 -0.003 0.005 -18.652 0.005 -0.010
-0.010 -0.014 -0.003 8.436 -0.002 0.005 -18.643 0.003
0.003 0.004 0.005 -0.002 8.429 -0.010 0.003 -18.630
total augmentation occupancy for first ion, spin component: 1
7.279 -3.088 0.101 0.202 -0.032 0.015 0.031 -0.006
-3.088 1.338 -0.077 -0.160 0.033 -0.008 -0.018 0.003
0.101 -0.077 1.591 0.000 -0.006 0.137 -0.003 0.005
0.202 -0.160 0.000 1.588 0.002 -0.003 0.131 -0.002
-0.032 0.033 -0.006 0.002 1.607 0.005 -0.002 0.125
0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001
0.031 -0.018 -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 4927.28402 4000.89072 5447.76106 626.21736 -456.02334 1299.83977
Hartree 6913.33769 6124.10828 7695.82855 539.01409 -391.62254 1268.16154
E(xc) -723.95184 -724.23876 -724.07795 0.20926 -0.28977 -0.16271
Local -13829.70085-12113.64502-15113.75845 -1160.25919 828.04716 -2573.34262
n-local -65.43747 -62.41356 -64.51736 -0.21414 0.37129 -1.44316
augment 10.91584 10.18041 10.01508 -0.29884 1.39671 0.00485
Kinetic 2745.80658 2741.82446 2724.70319 -4.31200 17.90682 6.96117
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -8.9832825 -10.5307240 -11.2831411 0.3565462 -0.2136746 0.0188309
in kB -1.5992013 -1.8746764 -2.0086214 0.0634723 -0.0380383 0.0033523
external PRESSURE = -1.8274997 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 -.317E+02 -.106E+03 -.970E+02 0.303E+02 0.102E+03 -.115E+01 0.139E+01 0.332E+01 0.493E-04 -.399E-04 0.108E-03
0.572E+02 0.184E+03 0.246E+02 -.568E+02 -.181E+03 -.243E+02 -.352E+00 -.305E+01 -.367E+00 0.123E-03 -.213E-04 0.473E-04
0.154E+03 0.112E+03 0.253E+02 -.152E+03 -.110E+03 -.251E+02 -.179E+01 -.254E+01 -.214E+00 0.578E-04 0.279E-04 0.279E-04
-.137E+03 -.287E+02 -.994E+02 0.134E+03 0.289E+02 0.966E+02 0.232E+01 -.353E-01 0.273E+01 -.338E-04 0.574E-04 0.300E-04
0.760E+02 -.585E+02 -.104E+03 -.731E+02 0.582E+02 0.102E+03 -.282E+01 0.174E+00 0.105E+01 -.196E-03 0.191E-03 0.401E-04
0.549E+02 -.148E+03 -.603E+02 -.527E+02 0.146E+03 0.590E+02 -.211E+01 0.176E+01 0.135E+01 -.929E-04 -.448E-04 0.138E-03
0.822E+02 0.556E+02 -.141E+01 -.846E+02 -.574E+02 0.132E-01 0.237E+01 0.174E+01 0.140E+01 0.128E-03 -.585E-04 0.121E-03
0.116E+03 0.227E+02 -.196E+02 -.116E+03 -.256E+02 0.214E+02 0.105E+00 0.274E+01 -.173E+01 0.141E-04 0.876E-05 0.145E-03
-.210E+02 -.161E+03 0.220E+02 0.225E+02 0.163E+03 -.235E+02 -.156E+01 -.233E+01 0.155E+01 0.154E-03 -.134E-03 0.126E-03
-.561E+02 0.101E+03 0.778E+02 0.576E+02 -.101E+03 -.779E+02 -.141E+01 0.221E+00 0.196E+00 -.198E-03 0.209E-03 0.203E-04
0.144E+02 0.162E+03 -.779E+02 -.147E+02 -.164E+03 0.793E+02 0.260E+00 0.231E+01 -.137E+01 -.150E-03 0.243E-03 0.158E-03
-.455E+02 -.504E+02 -.486E+02 0.432E+02 0.532E+02 0.496E+02 0.217E+01 -.285E+01 -.106E+01 -.921E-04 0.302E-03 -.232E-03
-.391E+02 -.883E+02 -.541E+02 0.374E+02 0.879E+02 0.566E+02 0.172E+01 0.385E+00 -.255E+01 0.710E-04 -.101E-04 0.738E-04
-.205E+03 0.104E+03 0.510E+02 0.207E+03 -.106E+03 -.525E+02 -.211E+01 0.213E+01 0.147E+01 0.598E-03 0.260E-03 -.189E-03
0.523E+02 0.989E+02 0.875E+02 -.542E+02 -.993E+02 -.893E+02 0.201E+01 0.450E+00 0.175E+01 -.516E-03 -.138E-03 -.447E-03
0.740E+02 0.113E+03 -.989E+02 -.755E+02 -.113E+03 0.101E+03 0.148E+01 0.137E+00 -.214E+01 -.323E-03 -.971E-04 0.513E-03
-.837E+02 -.517E+02 0.267E+03 0.119E+03 0.458E+02 -.278E+03 -.351E+02 0.593E+01 0.118E+02 0.173E-03 -.110E-03 0.299E-05
0.771E+02 -.626E+02 -.104E+03 -.844E+02 0.607E+02 0.122E+03 0.729E+01 0.190E+01 -.175E+02 0.353E-03 -.141E-03 0.300E-03
0.649E+02 -.115E+03 0.243E+03 -.311E+02 0.107E+03 -.242E+03 -.339E+02 0.853E+01 -.134E+01 0.689E-04 -.941E-04 -.336E-04
0.234E+03 -.229E+03 -.561E+02 -.219E+03 0.262E+03 0.488E+02 -.156E+02 -.338E+02 0.731E+01 0.675E-04 -.161E-04 0.161E-03
-.896E+01 0.147E+02 0.282E+03 -.113E+02 -.418E+02 -.298E+03 0.203E+02 0.271E+02 0.156E+02 -.116E-03 0.406E-04 -.310E-03
-.218E+03 0.467E+02 -.771E+02 0.224E+03 -.448E+02 0.909E+02 -.680E+01 -.182E+01 -.138E+02 0.233E-03 0.608E-03 -.578E-04
-.892E+02 -.111E+03 0.252E+03 0.803E+02 0.771E+02 -.257E+03 0.894E+01 0.337E+02 0.526E+01 0.835E-05 -.970E-04 -.157E-03
-.304E+03 -.178E+03 -.234E+02 0.331E+03 0.166E+03 -.174E+01 -.261E+02 0.121E+02 0.249E+02 0.151E-04 -.126E-03 0.304E-04
-.550E+01 0.548E+02 -.127E+02 0.497E+01 -.564E+02 0.137E+02 0.370E+00 0.158E+01 -.915E+00 0.145E-03 0.123E-03 0.753E-04
0.947E+02 0.418E+02 -.203E+03 -.933E+02 -.572E+02 0.206E+03 -.134E+01 0.155E+02 -.334E+01 0.236E-04 0.112E-03 -.150E-03
-.143E+01 -.130E+03 0.845E+02 -.140E+02 0.132E+03 -.937E+02 0.154E+02 -.163E+01 0.947E+01 -.682E-03 -.156E-03 -.237E-03
-.375E+02 0.125E+03 0.199E+01 0.362E+02 -.126E+03 -.170E+01 0.121E+01 0.319E+00 -.257E+00 -.192E-03 -.498E-04 -.999E-04
-.669E+02 0.796E+02 -.211E+03 0.536E+02 -.849E+02 0.217E+03 0.133E+02 0.539E+01 -.621E+01 0.312E-03 0.208E-03 0.719E-03
-.728E+02 0.181E+03 0.992E+02 0.593E+02 -.181E+03 -.104E+03 0.135E+02 0.319E+00 0.530E+01 -.107E-03 -.168E-03 -.195E-03
0.439E+02 0.271E+02 -.723E+02 -.455E+02 -.298E+02 0.766E+02 0.162E+01 0.264E+01 -.425E+01 0.223E-04 0.148E-04 0.181E-04
0.864E+01 -.742E+02 -.421E+02 -.746E+01 0.791E+02 0.439E+02 -.118E+01 -.485E+01 -.175E+01 0.607E-05 -.396E-04 0.276E-04
0.446E+02 -.504E+02 0.760E+02 -.506E+02 0.542E+02 -.798E+02 0.604E+01 -.378E+01 0.379E+01 0.385E-04 -.172E-04 -.137E-04
0.269E+02 0.633E+02 -.496E+02 -.277E+02 -.656E+02 0.544E+02 0.767E+00 0.233E+01 -.480E+01 0.401E-04 0.123E-04 -.835E-05
-.361E+02 0.605E+02 0.334E+02 0.407E+02 -.624E+02 -.354E+02 -.464E+01 0.193E+01 0.198E+01 0.542E-05 -.467E-07 0.215E-04
0.495E+02 0.582E+02 0.412E+02 -.534E+02 -.599E+02 -.445E+02 0.385E+01 0.167E+01 0.330E+01 0.538E-04 -.436E-05 0.148E-04
0.718E+02 0.140E+02 0.470E+02 -.757E+02 -.134E+02 -.507E+02 0.388E+01 -.595E+00 0.368E+01 0.447E-05 0.682E-05 -.137E-04
0.569E+02 0.401E+02 -.477E+02 -.591E+02 -.418E+02 0.522E+02 0.229E+01 0.173E+01 -.451E+01 0.355E-05 0.687E-05 0.386E-04
0.349E+01 0.681E+02 0.274E+02 -.277E+00 -.721E+02 -.291E+02 -.320E+01 0.399E+01 0.173E+01 0.276E-04 -.590E-05 -.893E-05
0.646E+02 -.604E+02 0.924E+02 -.691E+02 0.642E+02 -.978E+02 0.456E+01 -.396E+01 0.554E+01 -.208E-04 0.160E-04 -.613E-04
0.113E+03 0.228E+01 -.441E+02 -.120E+03 -.425E+01 0.473E+02 0.725E+01 0.203E+01 -.323E+01 0.451E-04 0.113E-04 0.186E-04
-.106E+02 -.352E+02 0.490E+02 0.117E+02 0.361E+02 -.519E+02 -.107E+01 -.893E+00 0.288E+01 0.396E-04 -.341E-04 0.484E-04
0.842E+01 -.626E+02 -.283E+02 -.845E+01 0.650E+02 0.303E+02 0.496E-01 -.242E+01 -.193E+01 0.250E-04 -.617E-04 0.168E-04
-.144E+02 0.383E+02 -.928E+01 0.161E+02 -.403E+02 0.110E+02 -.163E+01 0.194E+01 -.168E+01 -.122E-03 0.508E-04 -.332E-04
-.663E+01 0.265E+02 0.553E+02 0.669E+01 -.274E+02 -.582E+02 -.119E+00 0.969E+00 0.291E+01 -.382E-04 0.449E-04 0.594E-04
0.261E+02 0.601E+02 -.216E+01 -.281E+02 -.622E+02 0.927E+00 0.194E+01 0.208E+01 0.122E+01 0.270E-04 0.448E-04 0.151E-04
-.171E+02 0.433E+02 -.318E+02 0.196E+02 -.447E+02 0.330E+02 -.249E+01 0.144E+01 -.123E+01 -.559E-04 0.571E-04 -.361E-04
0.862E+02 -.188E+02 -.261E+02 -.931E+02 0.210E+02 0.249E+02 0.678E+01 -.224E+01 0.115E+01 0.214E-03 -.586E-04 0.322E-04
-.179E+02 -.439E+02 -.785E+02 0.211E+02 0.482E+02 0.831E+02 -.327E+01 -.427E+01 -.470E+01 -.103E-03 -.115E-03 -.166E-03
-.518E+02 -.328E+02 0.596E+02 0.581E+02 0.346E+02 -.638E+02 -.600E+01 -.161E+01 0.391E+01 -.161E-03 -.323E-04 0.263E-04
0.411E+01 -.604E+02 -.586E+02 -.397E+01 0.639E+02 0.648E+02 -.103E+00 -.348E+01 -.620E+01 -.824E-04 -.815E-04 -.109E-03
-.210E+02 -.109E+02 -.854E+02 0.205E+02 0.111E+02 0.907E+02 0.676E+00 -.920E-01 -.522E+01 -.142E-04 0.138E-04 0.867E-05
-.947E+02 0.146E+02 -.734E+01 0.997E+02 -.162E+02 0.653E+01 -.499E+01 0.161E+01 0.797E+00 -.261E-04 0.124E-04 -.748E-06
-.385E+02 -.602E+02 0.789E+02 0.418E+02 0.669E+02 -.823E+02 -.334E+01 -.658E+01 0.340E+01 -.749E-04 -.131E-03 0.918E-05
0.109E+02 -.884E+01 -.833E+02 -.107E+02 0.830E+01 0.886E+02 -.161E+00 0.504E+00 -.537E+01 -.426E-04 0.384E-04 0.606E-04
0.416E+02 0.288E+02 0.858E-01 -.447E+02 -.329E+02 -.200E+01 0.290E+01 0.413E+01 0.200E+01 -.814E-04 0.409E-04 -.800E-05
0.438E+02 -.628E+02 -.797E+01 -.465E+02 0.675E+02 0.675E+01 0.256E+01 -.461E+01 0.121E+01 -.493E-04 0.197E-04 0.125E-04
0.115E+02 -.818E+02 0.140E+02 -.116E+02 0.867E+02 -.162E+02 0.185E+00 -.493E+01 0.210E+01 -.181E-04 -.461E-04 0.351E-04
0.412E+01 -.357E+02 -.732E+02 -.386E+01 0.363E+02 0.786E+02 -.255E+00 -.585E+00 -.532E+01 -.194E-04 -.133E-04 0.374E-04
0.622E+02 -.148E+02 -.239E+00 -.669E+02 0.125E+02 -.836E+00 0.478E+01 0.228E+01 0.106E+01 -.921E-05 -.793E-05 0.292E-04
-.324E+02 -.887E+02 0.880E+02 0.341E+02 0.951E+02 -.932E+02 -.175E+01 -.633E+01 0.516E+01 0.301E-05 -.386E-05 -.555E-04
-.367E+02 -.886E+02 -.743E+02 0.370E+02 0.948E+02 0.807E+02 -.301E+00 -.594E+01 -.609E+01 -.432E-05 -.963E-04 -.493E-04
-.464E+02 0.149E+02 0.516E+02 0.471E+02 -.151E+02 -.545E+02 -.695E+00 0.158E+00 0.298E+01 0.887E-04 0.494E-04 -.102E-03
-.713E+02 0.266E+02 -.192E+02 0.737E+02 -.275E+02 0.209E+02 -.242E+01 0.871E+00 -.171E+01 0.121E-03 -.276E-06 0.367E-04
0.368E+02 0.441E+02 -.395E-01 -.394E+02 -.455E+02 0.104E+01 0.263E+01 0.135E+01 -.981E+00 -.130E-03 -.362E-04 -.315E-04
0.629E+01 0.124E+01 0.525E+02 -.683E+01 0.543E+00 -.549E+02 0.536E+00 -.178E+01 0.250E+01 -.765E-04 0.355E-04 -.792E-04
0.367E+02 -.200E+01 -.281E+02 -.391E+02 0.398E+01 0.283E+02 0.236E+01 -.197E+01 -.235E+00 -.127E-03 0.626E-04 0.705E-04
0.175E+02 0.576E+02 -.248E+02 -.185E+02 -.605E+02 0.251E+02 0.107E+01 0.286E+01 -.375E+00 -.632E-04 -.628E-04 0.468E-04
-.279E+02 -.579E+02 -.547E+02 0.292E+02 0.648E+02 0.563E+02 -.126E+01 -.690E+01 -.159E+01 0.490E-04 0.167E-03 0.928E-04
-.764E+02 0.572E+02 -.452E+02 0.822E+02 -.614E+02 0.467E+02 -.575E+01 0.415E+01 -.151E+01 0.143E-03 -.514E-04 0.723E-04
-.699E+02 0.124E+02 0.656E+02 0.751E+02 -.110E+02 -.705E+02 -.514E+01 -.144E+01 0.488E+01 0.108E-03 0.320E-04 -.105E-03
-.337E+02 0.844E+02 -.314E+02 0.354E+02 -.898E+02 0.355E+02 -.181E+01 0.551E+01 -.414E+01 0.294E-04 -.114E-03 0.714E-04
-----------------------------------------------------------------------------------------------
0.344E+02 -.546E+02 -.329E+02 0.639E-13 0.171E-12 0.895E-12 -.344E+02 0.546E+02 0.329E+02 -.330E-03 0.614E-03 0.768E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.33789 10.55110 4.78013 -0.060024 0.005636 -0.001182
7.88614 7.93328 4.07341 -0.012584 -0.029349 -0.004130
3.98431 9.12840 3.31251 -0.010664 0.008623 0.012505
19.56995 12.79258 7.39900 -0.018985 0.086982 0.008166
16.71148 11.60623 7.57891 0.036112 -0.088917 -0.025663
17.98065 15.51059 7.37855 0.026710 -0.000824 -0.007490
7.94452 9.79687 4.15715 -0.022677 -0.022258 0.004151
4.93186 10.72215 3.57528 0.046630 -0.086498 0.053273
10.67537 10.80757 5.30376 -0.052392 -0.102316 -0.018683
13.29161 9.48402 5.22183 0.093857 -0.177342 0.025706
11.11387 8.44557 7.16991 0.010655 0.033871 -0.010254
18.37083 11.50761 6.74430 -0.061051 -0.057811 -0.097406
19.43187 14.52061 6.71344 -0.040045 -0.037255 -0.052771
19.21971 8.43729 6.63768 0.065804 -0.068845 -0.051909
17.24966 6.42528 5.56666 0.048406 0.042089 -0.005985
17.10500 7.31679 8.49868 0.013433 -0.005595 -0.038968
8.30914 10.40620 2.66451 0.034596 0.035269 0.008155
9.12830 10.24210 5.22032 -0.014141 -0.011142 0.010312
5.65645 11.24985 2.16272 -0.091172 0.115681 -0.161258
3.87208 11.93187 4.00925 -0.219556 -0.018636 0.065512
18.13480 11.67950 5.11244 0.049391 -0.067814 0.032233
18.96970 10.00461 7.05698 0.014109 0.066511 0.021009
19.31881 14.27957 5.05809 -0.008888 -0.049907 0.091546
20.83636 15.38711 6.94357 -0.006705 -0.200536 -0.244027
11.70007 9.52462 5.91053 -0.157685 0.015959 0.033815
10.24026 9.20064 8.45229 0.083001 0.060325 0.050479
13.82189 11.12488 5.19215 -0.034821 0.036692 0.269853
17.84170 7.41185 6.89654 -0.055874 -0.023955 0.033269
18.15827 7.70139 9.80241 -0.114723 0.062550 -0.041576
18.29134 5.16662 4.99828 -0.032035 -0.091467 0.125019
5.98977 9.98957 5.66376 -0.003101 -0.011098 0.007297
6.58270 11.56744 5.13593 0.005014 0.013545 -0.006040
7.56121 10.86152 2.22617 -0.024657 -0.006229 -0.023233
7.72182 7.46745 5.05620 0.005695 0.015040 0.010915
8.83460 7.54710 3.67077 0.014459 -0.004844 0.007599
7.08428 7.60127 3.39558 0.000855 -0.007255 0.008193
3.19062 9.26078 2.56236 -0.029998 -0.017194 -0.020257
3.51374 8.78601 4.24794 -0.006940 -0.003485 -0.005168
4.64424 8.32036 2.96287 0.010817 0.016909 -0.003586
5.09395 11.71400 1.51734 0.101718 -0.082031 0.113403
3.01857 11.66136 4.38952 0.143517 0.064667 -0.067673
11.16953 11.21095 3.96346 -0.034051 0.024191 -0.060415
10.65240 11.97094 6.23590 0.012403 0.014665 0.016620
14.09156 8.52767 6.04818 0.040503 -0.046223 0.024822
13.35010 9.01610 3.80237 -0.051852 0.016324 0.001255
10.17406 7.45216 6.57957 -0.019616 -0.021654 -0.008362
12.30635 7.77172 7.75506 0.010162 0.010502 -0.012579
9.29273 9.52607 8.28482 -0.099740 0.002246 -0.033784
10.70856 9.82135 9.11140 0.018034 -0.062610 -0.054492
14.65708 11.34028 4.66298 0.275681 0.164646 -0.247180
13.85041 11.61299 6.08746 0.041664 0.017535 -0.018206
19.42171 12.82094 8.49172 0.088611 0.049435 0.046718
20.60881 12.46159 7.22350 -0.046371 -0.027339 -0.011669
18.54732 12.47685 4.72538 0.023242 0.076297 0.000521
16.75486 11.50602 8.67202 0.010831 -0.037871 0.014055
16.12344 10.77147 7.17102 -0.183496 0.001182 0.089418
16.19972 12.54349 7.33257 -0.096673 0.109702 -0.009653
17.95505 16.52200 6.94266 0.018879 -0.018432 -0.020236
18.04818 15.62594 8.47151 0.004432 -0.008576 0.028908
17.01203 15.03538 7.16071 0.047774 -0.040303 -0.019789
19.52245 15.02933 4.47936 0.016543 0.064750 -0.039234
20.84238 16.05285 7.63856 0.015586 0.254689 0.245605
19.55413 8.33565 5.18260 0.017403 -0.006824 0.016480
20.38698 8.01008 7.46090 0.005459 -0.049988 -0.012531
15.99782 5.78396 6.05986 -0.000554 0.013835 0.014688
17.00537 7.27990 4.37045 0.000269 0.010233 0.019879
15.97338 8.28322 8.60807 -0.007856 0.011318 -0.018159
16.60510 5.91992 8.66647 0.032289 0.009372 -0.006399
18.34678 8.67766 10.01510 0.017789 -0.006504 0.019889
18.96977 7.12692 10.00194 0.113228 -0.054267 0.030238
19.02262 5.37295 4.32457 0.043300 0.030234 -0.045491
18.56026 4.38610 5.59723 -0.039934 0.091686 -0.056064
-----------------------------------------------------------------------------------
total drift: 0.005404 -0.027500 0.010106
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.4457198384 eV
energy without entropy= -383.4967282533 energy(sigma->0) = -383.46272264
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.505 0.017 2.194
3 0.672 1.504 0.017 2.193
4 0.672 1.494 0.013 2.179
5 0.673 1.511 0.017 2.202
6 0.671 1.502 0.017 2.190
7 0.667 0.962 0.335 1.965
8 0.673 0.961 0.320 1.954
9 0.678 0.963 0.267 1.909
10 0.681 0.991 0.241 1.913
11 0.679 0.981 0.234 1.894
12 0.667 0.964 0.337 1.968
13 0.672 0.956 0.316 1.944
14 0.673 0.966 0.276 1.914
15 0.678 0.978 0.234 1.891
16 0.679 0.978 0.235 1.893
17 1.243 2.951 0.010 4.205
18 1.236 2.972 0.005 4.213
19 1.242 2.952 0.010 4.203
20 1.245 2.942 0.010 4.198
21 1.243 2.949 0.010 4.203
22 1.234 2.978 0.005 4.217
23 1.242 2.952 0.010 4.204
24 1.245 2.948 0.011 4.204
25 0.974 2.197 0.006 3.177
26 0.964 2.233 0.014 3.211
27 0.970 2.231 0.015 3.216
28 0.975 2.191 0.006 3.171
29 0.962 2.242 0.014 3.218
30 0.964 2.232 0.014 3.210
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.149 0.006 0.000 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.162 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 0.153 0.006 0.000 0.159
41 0.154 0.006 0.000 0.160
42 0.152 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.152 0.001 0.000 0.152
45 0.151 0.001 0.000 0.152
46 0.152 0.001 0.000 0.153
47 0.151 0.001 0.000 0.152
48 0.161 0.004 0.000 0.166
49 0.161 0.004 0.000 0.165
50 0.162 0.004 0.000 0.167
51 0.161 0.004 0.000 0.165
52 0.159 0.002 0.000 0.162
53 0.158 0.002 0.000 0.160
54 0.149 0.006 0.000 0.156
55 0.162 0.002 0.000 0.164
56 0.161 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 0.155 0.006 0.000 0.161
62 0.157 0.006 0.000 0.163
63 0.152 0.001 0.000 0.152
64 0.153 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.152
68 0.152 0.001 0.000 0.152
69 0.161 0.004 0.000 0.165
70 0.162 0.004 0.000 0.166
71 0.161 0.004 0.000 0.166
72 0.160 0.004 0.000 0.165
--------------------------------------------------
tot 33.12 55.79 3.04 91.95
total amount of memory used by VASP MPI-rank0 563003. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7971. 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): 738.919
User time (sec): 660.310
System time (sec): 78.608
Elapsed time (sec): 738.274
Maximum memory used (kb): 1305052.
Average memory used (kb): N/A
Minor page faults: 382480
Major page faults: 0
Voluntary context switches: 12333