./iterations/neb0_image07_iter18_OUTCAR.out output for 3: 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
running
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 02:00:19
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 0.218 0.526 0.331- 31 1.10 32 1.10 8 1.86 7 1.89
2 0.270 0.396 0.283- 34 1.10 35 1.10 36 1.10 7 1.87
3 0.140 0.455 0.233- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.643 0.640 0.481- 53 1.10 52 1.10 13 1.85 12 1.86
5 0.549 0.584 0.489- 56 1.09 55 1.10 57 1.10 12 1.85
6 0.592 0.777 0.481- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.272 0.489 0.290- 18 1.65 17 1.65 2 1.87 1 1.89
8 0.172 0.535 0.250- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.364 0.539 0.365- 42 1.49 43 1.49 18 1.65 25 1.75
10 0.451 0.473 0.364- 45 1.49 44 1.50 27 1.73 25 1.74
11 0.378 0.421 0.490- 46 1.49 47 1.49 26 1.72 25 1.75
12 0.604 0.576 0.434- 22 1.64 21 1.66 5 1.85 4 1.86
13 0.640 0.726 0.436- 24 1.67 23 1.68 4 1.85 6 1.87
14 0.633 0.423 0.430- 64 1.49 63 1.49 22 1.64 28 1.74
15 0.568 0.322 0.359- 66 1.49 65 1.49 30 1.73 28 1.75
16 0.563 0.368 0.555- 68 1.49 67 1.50 29 1.71 28 1.77
17 0.285 0.522 0.192- 33 0.98 7 1.65
18 0.312 0.510 0.360- 9 1.65 7 1.65
19 0.196 0.561 0.156- 40 0.97 8 1.68
20 0.136 0.596 0.277- 41 0.97 8 1.67
21 0.599 0.584 0.325- 54 0.98 12 1.66
22 0.622 0.501 0.458- 14 1.64 12 1.64
23 0.635 0.715 0.326- 61 0.97 13 1.68
24 0.687 0.768 0.452- 62 0.97 13 1.67
25 0.398 0.475 0.408- 10 1.74 9 1.75 11 1.75
26 0.349 0.459 0.576- 49 1.02 48 1.02 11 1.72
27 0.469 0.555 0.364- 51 1.02 50 1.03 10 1.73
28 0.587 0.371 0.448- 14 1.74 15 1.75 16 1.77
29 0.598 0.386 0.641- 70 1.01 69 1.01 16 1.71
30 0.603 0.259 0.322- 71 1.02 72 1.02 15 1.73
31 0.207 0.498 0.390- 1 1.10
32 0.226 0.577 0.355- 1 1.10
33 0.259 0.542 0.161- 17 0.98
34 0.265 0.373 0.348- 2 1.10
35 0.302 0.377 0.256- 2 1.10
36 0.244 0.379 0.238- 2 1.10
37 0.114 0.461 0.183- 3 1.10
38 0.125 0.437 0.295- 3 1.10
39 0.163 0.415 0.209- 3 1.10
40 0.178 0.584 0.113- 19 0.97
41 0.108 0.583 0.303- 20 0.97
42 0.380 0.558 0.276- 9 1.49
43 0.363 0.597 0.427- 9 1.49
44 0.477 0.423 0.418- 10 1.50
45 0.455 0.455 0.268- 10 1.49
46 0.347 0.372 0.450- 11 1.49
47 0.418 0.387 0.529- 11 1.49
48 0.317 0.476 0.564- 26 1.02
49 0.365 0.490 0.619- 26 1.02
50 0.496 0.568 0.326- 27 1.03
51 0.474 0.577 0.424- 27 1.02
52 0.638 0.641 0.554- 4 1.10
53 0.676 0.621 0.469- 4 1.10
54 0.612 0.626 0.302- 21 0.98
55 0.547 0.573 0.560- 5 1.10
56 0.531 0.543 0.457- 5 1.09
57 0.532 0.631 0.473- 5 1.10
58 0.591 0.827 0.452- 6 1.10
59 0.594 0.782 0.554- 6 1.10
60 0.560 0.753 0.466- 6 1.10
61 0.643 0.753 0.288- 23 0.97
62 0.687 0.803 0.497- 24 0.97
63 0.644 0.418 0.333- 14 1.49
64 0.672 0.403 0.485- 14 1.49
65 0.526 0.290 0.392- 15 1.49
66 0.560 0.364 0.280- 15 1.49
67 0.525 0.417 0.561- 16 1.50
68 0.545 0.298 0.566- 16 1.49
69 0.604 0.435 0.656- 29 1.01
70 0.625 0.357 0.655- 29 1.01
71 0.627 0.270 0.278- 30 1.02
72 0.612 0.221 0.363- 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)
0.218363930 0.526299920 0.331325750
0.270356500 0.396136580 0.282547150
0.140149480 0.455055780 0.232623630
0.642645520 0.639993050 0.481226720
0.548875250 0.583628530 0.488667290
0.591894280 0.776631020 0.481220610
0.272300070 0.489334040 0.289599770
0.171685770 0.534760860 0.250322960
0.363707840 0.538641250 0.365413950
0.451425090 0.472776090 0.363810530
0.377958450 0.421174570 0.490437030
0.604135040 0.576423870 0.434375310
0.639503200 0.726288180 0.436343940
0.632696730 0.422963180 0.429891000
0.567824670 0.321661630 0.359434480
0.562678170 0.367537050 0.554664830
0.284853070 0.522221980 0.191651820
0.312222550 0.509728140 0.360411240
0.196183050 0.560779090 0.156107800
0.136325590 0.595796670 0.277433930
0.599343840 0.584319440 0.324917690
0.622243850 0.500832170 0.457597800
0.635120800 0.715365570 0.325956930
0.687055610 0.767665470 0.452056110
0.397734310 0.475157970 0.407662320
0.348920250 0.459122640 0.575677920
0.469069210 0.555082940 0.363644140
0.587293420 0.370803150 0.447691790
0.598037370 0.386351230 0.640919990
0.602686640 0.258764880 0.321767770
0.206772100 0.497659620 0.389802980
0.226256570 0.577127690 0.355491240
0.259399420 0.542494100 0.160933190
0.265192790 0.373081090 0.348320270
0.302064560 0.377036110 0.255808940
0.243580010 0.379029520 0.237859280
0.113637840 0.461267090 0.182571520
0.124605920 0.437335810 0.294819130
0.162549060 0.415238720 0.209027400
0.177651950 0.583724670 0.112862390
0.107939080 0.583451060 0.303436080
0.380106150 0.558450390 0.275758200
0.362696310 0.597249860 0.426622700
0.476954340 0.422810760 0.418194890
0.454968890 0.455257790 0.267683230
0.346687800 0.372226650 0.449785190
0.417614920 0.387171320 0.529128520
0.317322340 0.475692030 0.564430020
0.364980530 0.489625540 0.619484370
0.496458530 0.567782020 0.325905340
0.473997580 0.576641420 0.424222260
0.637711600 0.640998780 0.554082360
0.676456030 0.621099050 0.468893900
0.612152500 0.626064830 0.302152840
0.547039420 0.572994060 0.560431390
0.530609860 0.542609940 0.457174730
0.531983430 0.631020370 0.473063390
0.591131810 0.827057140 0.451769010
0.593926200 0.782197990 0.554166260
0.559809490 0.752566600 0.466023730
0.643167720 0.752767670 0.288021300
0.687425910 0.802667210 0.496747990
0.644154660 0.418110700 0.333121960
0.671850220 0.402852560 0.484648600
0.526082010 0.289769350 0.392318240
0.559615040 0.364486940 0.280137280
0.525470660 0.417070370 0.561365640
0.545432660 0.298085430 0.566239650
0.604369420 0.434728410 0.656361550
0.624841390 0.357337160 0.654557320
0.627419550 0.270101660 0.277698710
0.612302030 0.221066520 0.363282930
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)
0.21836393 0.52629992 0.33132575
0.27035650 0.39613658 0.28254715
0.14014948 0.45505578 0.23262363
0.64264552 0.63999305 0.48122672
0.54887525 0.58362853 0.48866729
0.59189428 0.77663102 0.48122061
0.27230007 0.48933404 0.28959977
0.17168577 0.53476086 0.25032296
0.36370784 0.53864125 0.36541395
0.45142509 0.47277609 0.36381053
0.37795845 0.42117457 0.49043703
0.60413504 0.57642387 0.43437531
0.63950320 0.72628818 0.43634394
0.63269673 0.42296318 0.42989100
0.56782467 0.32166163 0.35943448
0.56267817 0.36753705 0.55466483
0.28485307 0.52222198 0.19165182
0.31222255 0.50972814 0.36041124
0.19618305 0.56077909 0.15610780
0.13632559 0.59579667 0.27743393
0.59934384 0.58431944 0.32491769
0.62224385 0.50083217 0.45759780
0.63512080 0.71536557 0.32595693
0.68705561 0.76766547 0.45205611
0.39773431 0.47515797 0.40766232
0.34892025 0.45912264 0.57567792
0.46906921 0.55508294 0.36364414
0.58729342 0.37080315 0.44769179
0.59803737 0.38635123 0.64091999
0.60268664 0.25876488 0.32176777
0.20677210 0.49765962 0.38980298
0.22625657 0.57712769 0.35549124
0.25939942 0.54249410 0.16093319
0.26519279 0.37308109 0.34832027
0.30206456 0.37703611 0.25580894
0.24358001 0.37902952 0.23785928
0.11363784 0.46126709 0.18257152
0.12460592 0.43733581 0.29481913
0.16254906 0.41523872 0.20902740
0.17765195 0.58372467 0.11286239
0.10793908 0.58345106 0.30343608
0.38010615 0.55845039 0.27575820
0.36269631 0.59724986 0.42662270
0.47695434 0.42281076 0.41819489
0.45496889 0.45525779 0.26768323
0.34668780 0.37222665 0.44978519
0.41761492 0.38717132 0.52912852
0.31732234 0.47569203 0.56443002
0.36498053 0.48962554 0.61948437
0.49645853 0.56778202 0.32590534
0.47399758 0.57664142 0.42422226
0.63771160 0.64099878 0.55408236
0.67645603 0.62109905 0.46889390
0.61215250 0.62606483 0.30215284
0.54703942 0.57299406 0.56043139
0.53060986 0.54260994 0.45717473
0.53198343 0.63102037 0.47306339
0.59113181 0.82705714 0.45176901
0.59392620 0.78219799 0.55416626
0.55980949 0.75256660 0.46602373
0.64316772 0.75276767 0.28802130
0.68742591 0.80266721 0.49674799
0.64415466 0.41811070 0.33312196
0.67185022 0.40285256 0.48464860
0.52608201 0.28976935 0.39231824
0.55961504 0.36448694 0.28013728
0.52547066 0.41707037 0.56136564
0.54543266 0.29808543 0.56623965
0.60436942 0.43472841 0.65636155
0.62484139 0.35733716 0.65455732
0.62741955 0.27010166 0.27769871
0.61230203 0.22106652 0.36328293
position of ions in cartesian coordinates (Angst):
6.55091790 10.52599840 4.96988625
8.11069500 7.92273160 4.23820725
4.20448440 9.10111560 3.48935445
19.27936560 12.79986100 7.21840080
16.46625750 11.67257060 7.33000935
17.75682840 15.53262040 7.21830915
8.16900210 9.78668080 4.34399655
5.15057310 10.69521720 3.75484440
10.91123520 10.77282500 5.48120925
13.54275270 9.45552180 5.45715795
11.33875350 8.42349140 7.35655545
18.12405120 11.52847740 6.51562965
19.18509600 14.52576360 6.54515910
18.98090190 8.45926360 6.44836500
17.03474010 6.43323260 5.39151720
16.88034510 7.35074100 8.31997245
8.54559210 10.44443960 2.87477730
9.36667650 10.19456280 5.40616860
5.88549150 11.21558180 2.34161700
4.08976770 11.91593340 4.16150895
17.98031520 11.68638880 4.87376535
18.66731550 10.01664340 6.86396700
19.05362400 14.30731140 4.88935395
20.61166830 15.35330940 6.78084165
11.93202930 9.50315940 6.11493480
10.46760750 9.18245280 8.63516880
14.07207630 11.10165880 5.45466210
17.61880260 7.41606300 6.71537685
17.94112110 7.72702460 9.61379985
18.08059920 5.17529760 4.82651655
6.20316300 9.95319240 5.84704470
6.78769710 11.54255380 5.33236860
7.78198260 10.84988200 2.41399785
7.95578370 7.46162180 5.22480405
9.06193680 7.54072220 3.83713410
7.30740030 7.58059040 3.56788920
3.40913520 9.22534180 2.73857280
3.73817760 8.74671620 4.42228695
4.87647180 8.30477440 3.13541100
5.32955850 11.67449340 1.69293585
3.23817240 11.66902120 4.55154120
11.40318450 11.16900780 4.13637300
10.88088930 11.94499720 6.39934050
14.30863020 8.45621520 6.27292335
13.64906670 9.10515580 4.01524845
10.40063400 7.44453300 6.74677785
12.52844760 7.74342640 7.93692780
9.51967020 9.51384060 8.46645030
10.94941590 9.79251080 9.29226555
14.89375590 11.35564040 4.88858010
14.21992740 11.53282840 6.36333390
19.13134800 12.81997560 8.31123540
20.29368090 12.42198100 7.03340850
18.36457500 12.52129660 4.53229260
16.41118260 11.45988120 8.40647085
15.91829580 10.85219880 6.85762095
15.95950290 12.62040740 7.09595085
17.73395430 16.54114280 6.77653515
17.81778600 15.64395980 8.31249390
16.79428470 15.05133200 6.99035595
19.29503160 15.05535340 4.32031950
20.62277730 16.05334420 7.45121985
19.32463980 8.36221400 4.99682940
20.15550660 8.05705120 7.26972900
15.78246030 5.79538700 5.88477360
16.78845120 7.28973880 4.20205920
15.76411980 8.34140740 8.42048460
16.36297980 5.96170860 8.49359475
18.13108260 8.69456820 9.84542325
18.74524170 7.14674320 9.81835980
18.82258650 5.40203320 4.16548065
18.36906090 4.42133040 5.44924395
--------------------------------------------------------------------------------------------------------
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 563026. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7994. 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 2397
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) : 0.1451989E+04 (-0.4424400E+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 = 15093.13830159
-Hartree energ DENC = -20607.15900079
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.43807322
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.02296044
eigenvalues EBANDS = -1104.25528268
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1451.98908309 eV
energy without entropy = 1452.01204353 energy(sigma->0) = 1451.99673657
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 426
total energy-change (2. order) :-0.1223531E+04 (-0.1147353E+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 = 15093.13830159
-Hartree energ DENC = -20607.15900079
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.43807322
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05284177
eigenvalues EBANDS = -2327.86251039
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 228.45765759 eV
energy without entropy = 228.40481582 energy(sigma->0) = 228.44004367
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.5933080E+03 (-0.5898203E+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 = 15093.13830159
-Hartree energ DENC = -20607.15900079
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.43807322
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02406947
eigenvalues EBANDS = -2921.14170389
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -364.85030822 eV
energy without entropy = -364.87437769 energy(sigma->0) = -364.85833137
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.6828891E+02 (-0.6803364E+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 = 15093.13830159
-Hartree energ DENC = -20607.15900079
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.43807322
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03819229
eigenvalues EBANDS = -2989.44473922
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.13922072 eV
energy without entropy = -433.17741301 energy(sigma->0) = -433.15195148
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1490551E+01 (-0.1487989E+01)
number of electron 183.9999970 magnetization
augmentation part 8.2845928 magnetization
Broyden mixing:
rms(total) = 0.42714E+01 rms(broyden)= 0.42689E+01
rms(prec ) = 0.44311E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15093.13830159
-Hartree energ DENC = -20607.15900079
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.43807322
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03864759
eigenvalues EBANDS = -2990.93574593
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.62977213 eV
energy without entropy = -434.66841972 energy(sigma->0) = -434.64265466
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4586507E+02 (-0.1485945E+02)
number of electron 183.9999971 magnetization
augmentation part 6.3850475 magnetization
Broyden mixing:
rms(total) = 0.20844E+01 rms(broyden)= 0.20836E+01
rms(prec ) = 0.21224E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1520
1.1520
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15093.13830159
-Hartree energ DENC = -21035.66636150
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.68570773
PAW double counting = 10149.89333381 -10004.41357068
entropy T*S EENTRO = 0.03431347
eigenvalues EBANDS = -2536.67813463
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.76470462 eV
energy without entropy = -388.79901809 energy(sigma->0) = -388.77614245
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3456156E+01 (-0.1298263E+01)
number of electron 183.9999971 magnetization
augmentation part 6.0989341 magnetization
Broyden mixing:
rms(total) = 0.10406E+01 rms(broyden)= 0.10403E+01
rms(prec ) = 0.10655E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2914
1.2914 1.2914
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15093.13830159
-Hartree energ DENC = -21178.40002521
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.84485401
PAW double counting = 15083.13629524 -14938.38222538
entropy T*S EENTRO = 0.01637834
eigenvalues EBANDS = -2397.90383269
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.30854851 eV
energy without entropy = -385.32492685 energy(sigma->0) = -385.31400796
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.1469248E+01 (-0.1811718E+00)
number of electron 183.9999969 magnetization
augmentation part 6.1913928 magnetization
Broyden mixing:
rms(total) = 0.42528E+00 rms(broyden)= 0.42523E+00
rms(prec ) = 0.44463E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4796
2.2853 1.0767 1.0767
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15093.13830159
-Hartree energ DENC = -21253.01445004
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.85150596
PAW double counting = 17345.77677839 -17201.24043711
entropy T*S EENTRO = 0.04395518
eigenvalues EBANDS = -2325.63665990
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.83930034 eV
energy without entropy = -383.88325552 energy(sigma->0) = -383.85395207
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5384647E+00 (-0.1103045E+00)
number of electron 183.9999970 magnetization
augmentation part 6.1672349 magnetization
Broyden mixing:
rms(total) = 0.10115E+00 rms(broyden)= 0.10103E+00
rms(prec ) = 0.12121E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3326
2.3213 1.0449 1.0449 0.9190
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15093.13830159
-Hartree energ DENC = -21337.66321647
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.99482510
PAW double counting = 19033.99458560 -18889.76172895
entropy T*S EENTRO = 0.02564446
eigenvalues EBANDS = -2244.27095254
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.30083562 eV
energy without entropy = -383.32648008 energy(sigma->0) = -383.30938378
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.6067305E-01 (-0.1073298E-01)
number of electron 183.9999970 magnetization
augmentation part 6.1555051 magnetization
Broyden mixing:
rms(total) = 0.81497E-01 rms(broyden)= 0.81470E-01
rms(prec ) = 0.98441E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3202
2.2735 1.2887 0.9199 1.0594 1.0594
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15093.13830159
-Hartree energ DENC = -21356.84423515
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.51466294
PAW double counting = 19111.82817574 -18967.57117462
entropy T*S EENTRO = 0.03443706
eigenvalues EBANDS = -2225.58203572
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.24016257 eV
energy without entropy = -383.27459963 energy(sigma->0) = -383.25164159
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3824278E-01 (-0.7789609E-02)
number of electron 183.9999969 magnetization
augmentation part 6.1534383 magnetization
Broyden mixing:
rms(total) = 0.73637E-01 rms(broyden)= 0.73516E-01
rms(prec ) = 0.88292E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2855
2.0138 2.0138 1.0694 1.0694 0.7732 0.7732
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15093.13830159
-Hartree energ DENC = -21373.62503383
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.77147115
PAW double counting = 19103.34306047 -18959.01661184
entropy T*S EENTRO = 0.04121108
eigenvalues EBANDS = -2209.09602400
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.20191979 eV
energy without entropy = -383.24313087 energy(sigma->0) = -383.21565682
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1623676E-01 (-0.1226162E-01)
number of electron 183.9999970 magnetization
augmentation part 6.1527424 magnetization
Broyden mixing:
rms(total) = 0.46101E-01 rms(broyden)= 0.45896E-01
rms(prec ) = 0.60361E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2899
2.3142 2.3142 1.1123 1.1123 0.8616 0.6574 0.6574
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15093.13830159
-Hartree energ DENC = -21387.77359855
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.00710146
PAW double counting = 19087.23200738 -18942.86901315
entropy T*S EENTRO = 0.04077779
eigenvalues EBANDS = -2195.20296513
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.18568303 eV
energy without entropy = -383.22646082 energy(sigma->0) = -383.19927563
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.1363030E-01 (-0.5127615E-02)
number of electron 183.9999969 magnetization
augmentation part 6.1509218 magnetization
Broyden mixing:
rms(total) = 0.38573E-01 rms(broyden)= 0.38443E-01
rms(prec ) = 0.48378E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2756
2.5778 2.5778 1.1269 1.1269 0.9881 0.7217 0.7217 0.3635
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15093.13830159
-Hartree energ DENC = -21403.27026194
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26472106
PAW double counting = 19086.89594210 -18942.50195881
entropy T*S EENTRO = 0.04099548
eigenvalues EBANDS = -2179.98149781
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.17205273 eV
energy without entropy = -383.21304821 energy(sigma->0) = -383.18571789
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.1745078E-02 (-0.3116925E-02)
number of electron 183.9999969 magnetization
augmentation part 6.1478141 magnetization
Broyden mixing:
rms(total) = 0.52629E-01 rms(broyden)= 0.52558E-01
rms(prec ) = 0.60850E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2552
2.8479 2.5940 1.1439 1.1439 0.9650 0.9112 0.9112 0.3900 0.3900
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15093.13830159
-Hartree energ DENC = -21414.47021010
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.42987305
PAW double counting = 19079.31435720 -18934.90147067
entropy T*S EENTRO = 0.04115935
eigenvalues EBANDS = -2168.96402367
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.17030765 eV
energy without entropy = -383.21146700 energy(sigma->0) = -383.18402743
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) : 0.3024585E-04 (-0.2812298E-02)
number of electron 183.9999970 magnetization
augmentation part 6.1481479 magnetization
Broyden mixing:
rms(total) = 0.14068E-01 rms(broyden)= 0.13868E-01
rms(prec ) = 0.21314E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2862
3.2793 2.5302 1.2393 1.2393 0.9254 0.9254 0.9689 0.9689 0.3929 0.3929
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15093.13830159
-Hartree energ DENC = -21422.98771557
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.52362160
PAW double counting = 19065.43515606 -18921.01205205
entropy T*S EENTRO = 0.04057881
eigenvalues EBANDS = -2160.54987344
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.17027741 eV
energy without entropy = -383.21085622 energy(sigma->0) = -383.18380368
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.1162297E-01 (-0.4980311E-03)
number of electron 183.9999970 magnetization
augmentation part 6.1466737 magnetization
Broyden mixing:
rms(total) = 0.92878E-02 rms(broyden)= 0.92754E-02
rms(prec ) = 0.13986E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3579
3.9002 2.5050 1.9294 1.1386 1.1386 0.9200 0.9200 0.9520 0.7535 0.3901
0.3901
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15093.13830159
-Hartree energ DENC = -21433.99059041
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.61531844
PAW double counting = 19045.73449995 -18901.30360211
entropy T*S EENTRO = 0.04012978
eigenvalues EBANDS = -2149.65766321
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.18190037 eV
energy without entropy = -383.22203015 energy(sigma->0) = -383.19527697
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.8888045E-02 (-0.2968770E-03)
number of electron 183.9999970 magnetization
augmentation part 6.1466443 magnetization
Broyden mixing:
rms(total) = 0.77410E-02 rms(broyden)= 0.77378E-02
rms(prec ) = 0.10284E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4431
4.8122 2.4718 2.2786 1.1361 1.1361 1.0724 0.9708 0.9708 0.8438 0.8438
0.3902 0.3902
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15093.13830159
-Hartree energ DENC = -21441.35086307
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.66555793
PAW double counting = 19035.59913548 -18891.16467638
entropy T*S EENTRO = 0.04022210
eigenvalues EBANDS = -2142.36017165
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.19078842 eV
energy without entropy = -383.23101052 energy(sigma->0) = -383.20419578
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.9638744E-02 (-0.1382048E-03)
number of electron 183.9999970 magnetization
augmentation part 6.1466450 magnetization
Broyden mixing:
rms(total) = 0.54396E-02 rms(broyden)= 0.54368E-02
rms(prec ) = 0.68748E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5254
5.6046 2.7112 2.5031 1.3033 1.3033 1.0659 1.0352 1.0352 0.8612 0.8612
0.7657 0.3904 0.3904
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15093.13830159
-Hartree energ DENC = -21446.21759097
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.68275992
PAW double counting = 19033.54472818 -18889.10802186
entropy T*S EENTRO = 0.04045351
eigenvalues EBANDS = -2137.52276312
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.20042716 eV
energy without entropy = -383.24088067 energy(sigma->0) = -383.21391166
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.8514842E-02 (-0.5308249E-04)
number of electron 183.9999970 magnetization
augmentation part 6.1464824 magnetization
Broyden mixing:
rms(total) = 0.45817E-02 rms(broyden)= 0.45802E-02
rms(prec ) = 0.54309E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5573
6.1762 2.8912 2.4345 1.3904 1.3904 1.2240 0.9214 0.9214 0.9862 0.9862
0.8499 0.8499 0.3904 0.3904
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15093.13830159
-Hartree energ DENC = -21448.52132247
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.68254686
PAW double counting = 19039.06523812 -18894.62891821
entropy T*S EENTRO = 0.04050718
eigenvalues EBANDS = -2135.22700066
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.20894200 eV
energy without entropy = -383.24944918 energy(sigma->0) = -383.22244440
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.5010389E-02 (-0.2483416E-04)
number of electron 183.9999970 magnetization
augmentation part 6.1465768 magnetization
Broyden mixing:
rms(total) = 0.20559E-02 rms(broyden)= 0.20503E-02
rms(prec ) = 0.27425E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6410
6.7248 3.2678 2.3609 2.3609 1.3569 1.0683 1.0683 0.8878 0.8878 1.0332
1.0332 0.8920 0.8920 0.3904 0.3904
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15093.13830159
-Hartree energ DENC = -21449.42300839
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.67583786
PAW double counting = 19042.04252937 -18897.60505929
entropy T*S EENTRO = 0.04040154
eigenvalues EBANDS = -2134.32466066
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.21395239 eV
energy without entropy = -383.25435393 energy(sigma->0) = -383.22741957
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.5552503E-02 (-0.4254456E-04)
number of electron 183.9999970 magnetization
augmentation part 6.1464274 magnetization
Broyden mixing:
rms(total) = 0.28204E-02 rms(broyden)= 0.28154E-02
rms(prec ) = 0.31652E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6787
7.2953 3.6646 2.4214 2.4214 1.3717 1.3717 1.0749 1.0749 0.9539 0.9539
0.8867 0.8867 0.9277 0.7727 0.3904 0.3904
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15093.13830159
-Hartree energ DENC = -21450.10286931
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.66809566
PAW double counting = 19047.83402559 -18903.39623714
entropy T*S EENTRO = 0.04029988
eigenvalues EBANDS = -2133.64282674
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.21950490 eV
energy without entropy = -383.25980477 energy(sigma->0) = -383.23293819
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1373726E-02 (-0.7096067E-05)
number of electron 183.9999970 magnetization
augmentation part 6.1464298 magnetization
Broyden mixing:
rms(total) = 0.13285E-02 rms(broyden)= 0.13257E-02
rms(prec ) = 0.15097E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7079
7.6502 3.8784 2.5914 2.5914 1.7316 1.0710 1.0710 1.2462 0.8884 0.8884
0.9739 0.9739 0.9236 0.9236 0.8504 0.3904 0.3904
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15093.13830159
-Hartree energ DENC = -21450.32714442
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.66595427
PAW double counting = 19047.76229953 -18903.32448385
entropy T*S EENTRO = 0.04030658
eigenvalues EBANDS = -2133.41781791
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.22087862 eV
energy without entropy = -383.26118520 energy(sigma->0) = -383.23431415
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 273
total energy-change (2. order) :-0.1039463E-02 (-0.5142350E-05)
number of electron 183.9999970 magnetization
augmentation part 6.1463509 magnetization
Broyden mixing:
rms(total) = 0.61734E-03 rms(broyden)= 0.61496E-03
rms(prec ) = 0.77220E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7123
7.8515 4.3942 2.4982 2.4982 1.8338 1.2374 1.2374 1.0590 1.0590 1.0135
1.0135 0.8974 0.8974 0.8916 0.8916 0.7664 0.3904 0.3904
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15093.13830159
-Hartree energ DENC = -21450.41341894
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.66432413
PAW double counting = 19046.78870795 -18902.35104539
entropy T*S EENTRO = 0.04029696
eigenvalues EBANDS = -2133.33078997
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.22191809 eV
energy without entropy = -383.26221504 energy(sigma->0) = -383.23535041
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.4471455E-03 (-0.9193945E-06)
number of electron 183.9999970 magnetization
augmentation part 6.1463273 magnetization
Broyden mixing:
rms(total) = 0.55968E-03 rms(broyden)= 0.55892E-03
rms(prec ) = 0.68549E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7522
8.1782 4.6251 2.5801 2.5801 1.9316 1.9316 1.0841 1.0841 1.0846 1.0846
1.0858 0.8913 0.8913 0.9284 0.9284 0.8111 0.8111 0.3904 0.3904
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15093.13830159
-Hartree energ DENC = -21450.47031115
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.66418419
PAW double counting = 19046.86264161 -18902.42538449
entropy T*S EENTRO = 0.04031227
eigenvalues EBANDS = -2133.27381484
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.22236523 eV
energy without entropy = -383.26267750 energy(sigma->0) = -383.23580265
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.3695030E-03 (-0.1495579E-05)
number of electron 183.9999970 magnetization
augmentation part 6.1463426 magnetization
Broyden mixing:
rms(total) = 0.29850E-03 rms(broyden)= 0.29725E-03
rms(prec ) = 0.37126E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7611
8.3000 5.1739 2.6337 2.6337 1.9650 1.9650 1.0903 1.0903 1.1252 1.0562
1.0562 1.0220 1.0220 0.9044 0.9044 0.8633 0.8183 0.8183 0.3904 0.3904
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15093.13830159
-Hartree energ DENC = -21450.49527285
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.66334560
PAW double counting = 19045.88798320 -18901.45061756
entropy T*S EENTRO = 0.04030105
eigenvalues EBANDS = -2133.24848136
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.22273473 eV
energy without entropy = -383.26303578 energy(sigma->0) = -383.23616842
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1494916E-03 (-0.4330540E-06)
number of electron 183.9999970 magnetization
augmentation part 6.1463502 magnetization
Broyden mixing:
rms(total) = 0.30454E-03 rms(broyden)= 0.30421E-03
rms(prec ) = 0.35780E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7583
8.3925 5.2593 2.6884 2.6884 1.9246 1.9246 1.3544 1.3544 1.1184 1.1184
0.3904 0.3904 0.9019 0.9019 1.1071 1.0140 1.0140 0.8619 0.8619 0.8292
0.8292
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15093.13830159
-Hartree energ DENC = -21450.49843129
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.66317201
PAW double counting = 19045.90636978 -18901.46901539
entropy T*S EENTRO = 0.04028076
eigenvalues EBANDS = -2133.24526729
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.22288423 eV
energy without entropy = -383.26316499 energy(sigma->0) = -383.23631115
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.9372633E-04 (-0.3004625E-06)
number of electron 183.9999970 magnetization
augmentation part 6.1463543 magnetization
Broyden mixing:
rms(total) = 0.14461E-03 rms(broyden)= 0.14428E-03
rms(prec ) = 0.18207E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8043
8.5400 5.8869 3.2173 2.3584 2.3013 2.3013 1.2692 1.2692 0.3904 0.3904
1.0852 1.0852 1.2386 0.9082 0.9082 1.0708 1.0708 0.9195 0.9195 0.9462
0.8087 0.8087
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15093.13830159
-Hartree energ DENC = -21450.51415922
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.66322876
PAW double counting = 19045.84383520 -18901.40643784
entropy T*S EENTRO = 0.04026421
eigenvalues EBANDS = -2133.22971625
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.22297795 eV
energy without entropy = -383.26324217 energy(sigma->0) = -383.23639936
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.6180617E-04 (-0.2097022E-06)
number of electron 183.9999970 magnetization
augmentation part 6.1463476 magnetization
Broyden mixing:
rms(total) = 0.11032E-03 rms(broyden)= 0.11012E-03
rms(prec ) = 0.13087E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8131
8.6962 6.0118 3.4959 2.4923 2.4923 1.7594 1.7594 1.3218 1.3218 1.0843
1.0843 0.3904 0.3904 0.9038 0.9038 1.1402 1.0598 1.0598 0.9267 0.9267
0.8399 0.8202 0.8202
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15093.13830159
-Hartree energ DENC = -21450.52486634
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.66336640
PAW double counting = 19045.76944667 -18901.33206950
entropy T*S EENTRO = 0.04026008
eigenvalues EBANDS = -2133.21918425
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.22303976 eV
energy without entropy = -383.26329983 energy(sigma->0) = -383.23645978
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.2341016E-04 (-0.1100829E-06)
number of electron 183.9999970 magnetization
augmentation part 6.1463510 magnetization
Broyden mixing:
rms(total) = 0.78453E-04 rms(broyden)= 0.78404E-04
rms(prec ) = 0.93141E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8509
8.6983 6.4489 4.0555 2.5819 2.5819 1.8589 1.8589 1.2967 1.2967 0.3904
0.3904 1.1026 1.1026 1.2024 1.2024 1.2305 0.9062 0.9062 0.9322 0.9322
0.9135 0.9135 0.8089 0.8089
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15093.13830159
-Hartree energ DENC = -21450.53114026
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.66334070
PAW double counting = 19045.73757024 -18901.30018294
entropy T*S EENTRO = 0.04025758
eigenvalues EBANDS = -2133.21291566
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.22306317 eV
energy without entropy = -383.26332075 energy(sigma->0) = -383.23648236
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.2076032E-04 (-0.8698665E-07)
number of electron 183.9999970 magnetization
augmentation part 6.1463500 magnetization
Broyden mixing:
rms(total) = 0.77039E-04 rms(broyden)= 0.76956E-04
rms(prec ) = 0.85698E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8424
8.7911 6.6602 4.2627 2.6559 2.4612 1.9311 1.9311 1.2451 1.2451 1.5179
0.3904 0.3904 1.0840 1.0840 1.2070 1.2070 0.9026 0.9026 0.9639 0.9639
0.8880 0.8367 0.8367 0.8505 0.8505
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15093.13830159
-Hartree energ DENC = -21450.53822317
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.66340481
PAW double counting = 19045.86193359 -18901.42454600
entropy T*S EENTRO = 0.04025290
eigenvalues EBANDS = -2133.20591323
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.22308393 eV
energy without entropy = -383.26333683 energy(sigma->0) = -383.23650156
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.4629164E-05 (-0.2865500E-07)
number of electron 183.9999970 magnetization
augmentation part 6.1463500 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15093.13830159
-Hartree energ DENC = -21450.54078901
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.66340586
PAW double counting = 19045.85318109 -18901.41579994
entropy T*S EENTRO = 0.04025176
eigenvalues EBANDS = -2133.20334549
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.22308856 eV
energy without entropy = -383.26334032 energy(sigma->0) = -383.23650581
--------------------------------------------------------------------------------------------------------
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 -57.5353 2 -57.3672 3 -57.9359 4 -57.6514 5 -57.5074
6 -58.0488 7 -92.9997 8 -93.4824 9 -92.9519 10 -92.6983
11 -92.6914 12 -93.1813 13 -93.6108 14 -93.1718 15 -92.7827
16 -92.8842 17 -79.3082 18 -79.6234 19 -80.3933 20 -80.2106
21 -79.6583 22 -79.8886 23 -80.5445 24 -80.3116 25 -71.8974
26 -72.1647 27 -72.0963 28 -71.9527 29 -72.4122 30 -72.2351
31 -41.6539 32 -41.5584 33 -43.3646 34 -41.1658 35 -41.1192
36 -41.2265 37 -41.7357 38 -41.7699 39 -41.7026 40 -44.7226
41 -44.6613 42 -39.6531 43 -39.6740 44 -39.7272 45 -39.6777
46 -39.6604 47 -39.7660 48 -42.8590 49 -42.8835 50 -42.6622
51 -42.8400 52 -41.8350 53 -41.7779 54 -43.6689 55 -41.4351
56 -41.4478 57 -41.5516 58 -41.8395 59 -41.8682 60 -41.8145
61 -44.8614 62 -44.7523 63 -39.9457 64 -39.9024 65 -39.8173
66 -39.8223 67 -39.7717 68 -39.8697 69 -43.1654 70 -43.1723
71 -42.9429 72 -42.9603
E-fermi : -5.1316 XC(G=0): -1.0217 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.1023 2.00000
2 -24.9713 2.00000
3 -24.5462 2.00000
4 -24.4164 2.00000
5 -24.2763 2.00000
6 -23.9957 2.00000
7 -23.7633 2.00000
8 -23.4622 2.00000
9 -20.6405 2.00000
10 -20.5016 2.00000
11 -20.3634 2.00000
12 -20.2776 2.00000
13 -19.5793 2.00000
14 -19.4748 2.00000
15 -17.3709 2.00000
16 -17.1901 2.00000
17 -16.8942 2.00000
18 -16.6545 2.00000
19 -16.4824 2.00000
20 -16.2242 2.00000
21 -13.7712 2.00000
22 -13.5500 2.00000
23 -13.4265 2.00000
24 -13.1690 2.00000
25 -12.8191 2.00000
26 -12.7632 2.00000
27 -12.6034 2.00000
28 -12.4739 2.00000
29 -12.3094 2.00000
30 -12.0631 2.00000
31 -11.7820 2.00000
32 -11.5657 2.00000
33 -11.5384 2.00000
34 -11.3624 2.00000
35 -11.2829 2.00000
36 -11.0212 2.00000
37 -10.6299 2.00000
38 -10.4838 2.00000
39 -10.3162 2.00000
40 -10.1395 2.00000
41 -10.0803 2.00000
42 -9.8943 2.00000
43 -9.8834 2.00000
44 -9.7496 2.00000
45 -9.7051 2.00000
46 -9.6910 2.00000
47 -9.5491 2.00000
48 -9.5108 2.00000
49 -9.4347 2.00000
50 -9.3853 2.00000
51 -9.3348 2.00000
52 -9.2943 2.00000
53 -9.1413 2.00000
54 -9.0497 2.00000
55 -9.0269 2.00000
56 -8.8812 2.00000
57 -8.8628 2.00000
58 -8.7094 2.00000
59 -8.6476 2.00000
60 -8.5747 2.00000
61 -8.4968 2.00000
62 -8.4233 2.00000
63 -8.2218 2.00000
64 -8.1725 2.00000
65 -8.1344 2.00000
66 -8.0177 2.00000
67 -7.9167 2.00000
68 -7.8703 2.00000
69 -7.8616 2.00000
70 -7.7508 2.00000
71 -7.5660 2.00000
72 -7.4925 2.00000
73 -7.4345 2.00000
74 -7.3167 2.00000
75 -7.2618 2.00000
76 -7.1282 2.00000
77 -7.0221 2.00000
78 -6.9763 2.00000
79 -6.9296 2.00000
80 -6.8463 2.00000
81 -6.7867 2.00000
82 -6.7416 2.00000
83 -6.6693 2.00000
84 -6.4892 2.00000
85 -6.1442 2.00000
86 -6.0958 2.00000
87 -5.8749 2.00000
88 -5.8024 2.00002
89 -5.5647 2.00904
90 -5.3485 2.06360
91 -5.3060 2.01248
92 -5.2703 1.91486
93 -0.8462 -0.00000
94 -0.7347 -0.00000
95 -0.4217 -0.00000
96 -0.2757 -0.00000
97 -0.1897 -0.00000
98 -0.1199 -0.00000
99 -0.0182 -0.00000
100 0.0211 -0.00000
101 0.1769 -0.00000
102 0.2352 0.00000
103 0.2778 0.00000
104 0.3625 0.00000
105 0.3851 0.00000
106 0.4149 0.00000
107 0.5091 0.00000
108 0.5477 0.00000
109 0.5860 0.00000
110 0.6405 0.00000
111 0.6597 0.00000
112 0.6737 0.00000
113 0.6975 0.00000
114 0.7219 0.00000
115 0.7702 0.00000
116 0.7943 0.00000
117 0.8158 0.00000
118 0.8366 0.00000
119 0.8485 0.00000
120 0.8838 0.00000
121 0.9080 0.00000
122 0.9270 0.00000
123 0.9699 0.00000
124 1.0617 0.00000
125 1.0763 0.00000
126 1.0872 0.00000
127 1.1185 0.00000
128 1.1383 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 13.532 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.532 17.994 0.002 0.004 -0.002 -0.006 -0.014 0.005
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 -0.002 -0.003 0.001 -4.307 0.005 -0.002 8.430
-0.004 -0.006 8.441 -0.003 0.005 -18.653 0.005 -0.010
-0.010 -0.014 -0.003 8.436 -0.002 0.005 -18.644 0.003
0.004 0.005 0.005 -0.002 8.430 -0.010 0.003 -18.631
total augmentation occupancy for first ion, spin component: 1
7.248 -3.070 0.100 0.202 -0.035 0.015 0.031 -0.006
-3.070 1.328 -0.075 -0.159 0.035 -0.008 -0.017 0.004
0.100 -0.075 1.590 -0.000 -0.005 0.137 -0.003 0.005
0.202 -0.159 -0.000 1.586 0.001 -0.003 0.131 -0.002
-0.035 0.035 -0.005 0.001 1.600 0.005 -0.002 0.124
0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001
0.031 -0.017 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.006 0.004 0.005 -0.002 0.124 0.001 -0.000 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 4859.75682 4486.23989 5747.12887 697.22731 -472.54562 1259.06311
Hartree 6822.52119 6615.32559 8012.69775 602.74760 -399.76421 1212.19514
E(xc) -724.14990 -724.58423 -724.40680 0.24080 -0.30537 -0.02120
Local -13671.75376-13090.85523-15729.86470 -1293.65226 850.92070 -2473.75547
n-local -65.69005 -62.05286 -63.53018 -0.48356 -0.18257 -1.90952
augment 10.87118 10.13849 10.01737 -0.34231 1.43941 -0.00565
Kinetic 2748.63265 2743.44294 2725.14281 -4.34558 21.14347 6.41784
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.0491347 -9.5826659 -10.0521421 1.3919916 0.7058188 1.9842521
in kB -1.2548849 -1.7059033 -1.7894794 0.2478019 0.1256497 0.3532360
external PRESSURE = -1.5834225 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 9000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-.366E+02 -.894E+02 0.872E+02 0.386E+02 0.957E+02 -.922E+02 -.206E+01 -.627E+01 0.504E+01 -.505E-05 -.544E-04 -.131E-04
-.383E+02 -.906E+02 -.711E+02 0.386E+02 0.967E+02 0.768E+02 -.344E+00 -.604E+01 -.569E+01 -.767E-05 -.373E-04 0.864E-05
-.485E+02 0.154E+02 0.520E+02 0.493E+02 -.156E+02 -.550E+02 -.718E+00 0.152E+00 0.299E+01 0.194E-04 0.210E-05 0.509E-05
-.733E+02 0.260E+02 -.192E+02 0.758E+02 -.269E+02 0.210E+02 -.245E+01 0.833E+00 -.171E+01 0.478E-05 -.130E-04 0.187E-04
0.358E+02 0.467E+02 0.935E+00 -.384E+02 -.480E+02 0.623E-01 0.263E+01 0.134E+01 -.983E+00 -.148E-05 0.581E-05 0.228E-04
0.508E+01 0.289E+01 0.543E+02 -.564E+01 -.105E+01 -.569E+02 0.548E+00 -.179E+01 0.250E+01 0.689E-05 0.642E-05 0.132E-04
0.324E+02 -.795E+00 -.310E+02 -.346E+02 0.275E+01 0.312E+02 0.232E+01 -.200E+01 -.194E+00 0.259E-04 -.135E-04 0.231E-04
0.165E+02 0.592E+02 -.257E+02 -.176E+02 -.620E+02 0.261E+02 0.111E+01 0.286E+01 -.374E+00 0.208E-04 0.106E-04 0.429E-05
-.301E+02 -.577E+02 -.568E+02 0.314E+02 0.648E+02 0.586E+02 -.130E+01 -.697E+01 -.174E+01 0.809E-05 -.489E-05 0.547E-05
-.775E+02 0.581E+02 -.460E+02 0.835E+02 -.625E+02 0.476E+02 -.575E+01 0.422E+01 -.155E+01 0.725E-05 0.259E-05 -.857E-05
-.714E+02 0.120E+02 0.649E+02 0.765E+02 -.105E+02 -.696E+02 -.512E+01 -.156E+01 0.472E+01 0.258E-04 0.457E-04 0.344E-05
-.362E+02 0.837E+02 -.328E+02 0.381E+02 -.890E+02 0.371E+02 -.194E+01 0.533E+01 -.430E+01 0.321E-05 0.190E-04 0.515E-04
-----------------------------------------------------------------------------------------------
0.347E+02 -.547E+02 -.333E+02 0.142E-12 0.000E+00 0.206E-12 -.347E+02 0.547E+02 0.333E+02 0.115E-02 -.119E-02 0.930E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.55092 10.52600 4.96989 -0.009318 0.004771 -0.001784
8.11069 7.92273 4.23821 -0.004623 -0.013167 0.000674
4.20448 9.10112 3.48935 -0.001992 0.000610 -0.005156
19.27937 12.79986 7.21840 0.203824 0.070293 0.011815
16.46626 11.67257 7.33001 -0.076862 -0.277782 -0.009597
17.75683 15.53262 7.21831 0.004751 -0.002560 -0.001830
8.16900 9.78668 4.34400 0.002704 -0.012551 -0.019527
5.15057 10.69522 3.75484 0.020156 0.009502 0.013006
10.91124 10.77282 5.48121 -0.032566 -0.037882 -0.005980
13.54275 9.45552 5.45716 -0.069755 0.134845 -0.099971
11.33875 8.42349 7.35656 -0.047324 -0.020320 0.020029
18.12405 11.52848 6.51563 -0.149601 0.013731 0.237803
19.18510 14.52576 6.54516 0.049669 0.064719 0.004376
18.98090 8.45926 6.44836 -0.041406 -0.064962 -0.071989
17.03474 6.43323 5.39152 0.031028 -0.177215 -0.077314
16.88035 7.35074 8.31997 -0.193581 -0.030545 -0.343633
8.54559 10.44444 2.87478 0.012647 -0.012158 -0.012261
9.36668 10.19456 5.40617 -0.068306 0.026894 0.007205
5.88549 11.21558 2.34162 -0.004847 -0.006305 0.019123
4.08977 11.91593 4.16151 0.001184 0.007151 -0.001282
17.98032 11.68639 4.87377 -0.012521 -0.022210 0.064299
18.66732 10.01664 6.86397 0.112130 0.018447 0.010619
19.05362 14.30731 4.88935 0.002966 0.001455 -0.019491
20.61167 15.35331 6.78084 0.024305 0.058992 -0.001149
11.93203 9.50316 6.11493 0.129884 -0.023500 -0.161342
10.46761 9.18245 8.63517 -0.040344 0.014355 0.038611
14.07208 11.10166 5.45466 0.410002 0.199297 -0.165837
17.61880 7.41606 6.71538 0.055784 0.124805 0.299028
17.94112 7.72702 9.61380 -0.007112 -0.008278 0.043933
18.08060 5.17530 4.82652 0.014033 0.023375 0.013062
6.20316 9.95319 5.84704 -0.000980 0.006645 -0.003177
6.78770 11.54255 5.33237 -0.003426 -0.005414 -0.004431
7.78198 10.84988 2.41400 -0.015097 0.005806 -0.011474
7.95578 7.46162 5.22480 -0.004381 -0.004620 0.014363
9.06194 7.54072 3.83713 0.000325 0.005764 -0.000553
7.30740 7.58059 3.56789 -0.001375 0.002917 -0.002064
3.40914 9.22534 2.73857 -0.003161 -0.000316 -0.002938
3.73818 8.74672 4.42229 0.000705 0.005107 -0.001051
4.87647 8.30477 3.13541 -0.001813 -0.004428 -0.000690
5.32956 11.67449 1.69294 -0.016192 0.013501 -0.014758
3.23817 11.66902 4.55154 -0.013382 -0.013536 0.009385
11.40318 11.16901 4.13637 -0.029175 -0.007019 -0.038305
10.88089 11.94500 6.39934 0.001730 0.039188 0.027809
14.30863 8.45622 6.27292 0.001562 0.055342 -0.044547
13.64907 9.10516 4.01525 -0.109099 -0.232751 -0.087718
10.40063 7.44453 6.74678 -0.060506 -0.082340 0.015621
12.52845 7.74343 7.93693 0.018016 -0.019091 0.022160
9.51967 9.51384 8.46645 0.028288 -0.007942 0.013141
10.94942 9.79251 9.29227 -0.018379 -0.003475 -0.004464
14.89376 11.35564 4.88858 -0.352128 -0.175878 -0.054557
14.21993 11.53283 6.36333 -0.246158 0.085467 0.116413
19.13135 12.81998 8.31124 0.049068 0.000113 -0.003807
20.29368 12.42198 7.03341 0.277625 0.077949 0.030221
18.36458 12.52130 4.53229 -0.028175 0.037529 -0.024134
16.41118 11.45988 8.40647 0.265889 0.216865 0.057144
15.91830 10.85220 6.85762 -0.271249 -0.061841 -0.003636
15.95950 12.62041 7.09595 0.003669 -0.019172 0.093162
17.73395 16.54114 6.77654 0.008466 -0.008221 0.002507
17.81779 15.64396 8.31249 0.005096 -0.000263 -0.006129
16.79428 15.05133 6.99036 -0.009089 -0.006307 0.000178
19.29503 15.05535 4.32032 -0.004494 -0.004404 -0.008475
20.62278 16.05334 7.45122 0.000270 0.000879 -0.013274
19.32464 8.36221 4.99683 0.012909 -0.005962 -0.002204
20.15551 8.05705 7.26973 0.034129 -0.027348 0.030804
15.78246 5.79539 5.88477 -0.021736 -0.009738 0.014215
16.78845 7.28974 4.20206 -0.008406 0.042634 -0.052743
15.76412 8.34141 8.42048 0.068902 -0.043984 0.025815
16.36298 5.96171 8.49359 0.020866 0.013162 0.022494
18.13108 8.69457 9.84542 0.018723 0.167538 0.058408
18.74524 7.14674 9.81836 0.161680 -0.121317 0.054466
18.82259 5.40203 4.16548 -0.055719 -0.029787 0.056182
18.36906 4.42133 5.44924 -0.018708 0.054944 -0.064802
-----------------------------------------------------------------------------------
total drift: -0.026891 -0.029545 -0.015832
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.2230885579 eV
energy without entropy= -383.2633403168 energy(sigma->0) = -383.23650581
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.671 1.492 0.013 2.176
2 0.672 1.505 0.017 2.194
3 0.672 1.504 0.017 2.193
4 0.673 1.506 0.013 2.193
5 0.674 1.518 0.018 2.210
6 0.671 1.504 0.017 2.193
7 0.667 0.961 0.334 1.962
8 0.672 0.958 0.318 1.948
9 0.678 0.962 0.267 1.907
10 0.681 0.989 0.239 1.908
11 0.680 0.987 0.239 1.905
12 0.667 0.975 0.345 1.988
13 0.672 0.961 0.319 1.953
14 0.674 0.967 0.276 1.917
15 0.679 0.983 0.237 1.900
16 0.680 0.979 0.235 1.894
17 1.244 2.950 0.010 4.204
18 1.236 2.972 0.005 4.213
19 1.242 2.953 0.010 4.205
20 1.245 2.944 0.010 4.200
21 1.244 2.948 0.010 4.202
22 1.234 2.981 0.005 4.219
23 1.242 2.953 0.010 4.205
24 1.245 2.945 0.010 4.200
25 0.974 2.200 0.006 3.179
26 0.963 2.235 0.014 3.212
27 0.974 2.219 0.015 3.209
28 0.974 2.195 0.006 3.175
29 0.963 2.245 0.014 3.222
30 0.964 2.230 0.014 3.208
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.148 0.006 0.000 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.164
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.154 0.006 0.000 0.160
41 0.155 0.006 0.000 0.161
42 0.152 0.001 0.000 0.152
43 0.153 0.001 0.000 0.153
44 0.151 0.001 0.000 0.152
45 0.152 0.001 0.000 0.153
46 0.153 0.001 0.000 0.153
47 0.152 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.158 0.004 0.000 0.162
51 0.163 0.004 0.000 0.167
52 0.159 0.002 0.000 0.162
53 0.160 0.002 0.000 0.162
54 0.148 0.006 0.000 0.154
55 0.161 0.002 0.000 0.164
56 0.163 0.002 0.000 0.165
57 0.162 0.002 0.000 0.165
58 0.161 0.002 0.000 0.163
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.152
64 0.153 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.152 0.001 0.000 0.152
67 0.151 0.001 0.000 0.152
68 0.152 0.001 0.000 0.152
69 0.162 0.004 0.000 0.166
70 0.162 0.004 0.000 0.167
71 0.160 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.13 55.83 3.05 92.01
total amount of memory used by VASP MPI-rank0 563026. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7994. 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): 679.271
User time (sec): 608.316
System time (sec): 70.955
Elapsed time (sec): 679.592
Maximum memory used (kb): 1293936.
Average memory used (kb): N/A
Minor page faults: 384580
Major page faults: 0
Voluntary context switches: 12979