./iterations/neb0_image07_iter26_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 03:37:32
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 36 1.10 35 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 1.86 12 1.86
5 0.549 0.583 0.489- 56 1.10 55 1.10 57 1.11 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 0.363- 45 1.50 44 1.51 27 1.73 25 1.74
11 0.378 0.421 0.491- 46 1.49 47 1.49 26 1.73 25 1.76
12 0.604 0.577 0.435- 22 1.64 21 1.66 5 1.85 4 1.86
13 0.640 0.727 0.436- 24 1.66 23 1.68 4 1.86 6 1.87
14 0.633 0.423 0.430- 64 1.49 63 1.49 22 1.65 28 1.73
15 0.568 0.322 0.359- 66 1.49 65 1.49 30 1.73 28 1.76
16 0.563 0.367 0.554- 68 1.49 67 1.49 29 1.72 28 1.76
17 0.285 0.522 0.192- 33 0.98 7 1.65
18 0.312 0.510 0.361- 9 1.65 7 1.65
19 0.196 0.561 0.156- 40 0.97 8 1.68
20 0.136 0.596 0.278- 41 0.97 8 1.67
21 0.599 0.584 0.326- 54 0.98 12 1.66
22 0.623 0.501 0.457- 12 1.64 14 1.65
23 0.635 0.715 0.326- 61 0.97 13 1.68
24 0.687 0.768 0.452- 62 0.97 13 1.66
25 0.398 0.475 0.407- 10 1.74 9 1.75 11 1.76
26 0.349 0.459 0.576- 48 1.02 49 1.02 11 1.73
27 0.469 0.556 0.363- 51 1.02 50 1.02 10 1.73
28 0.587 0.371 0.448- 14 1.73 16 1.76 15 1.76
29 0.598 0.386 0.641- 69 1.02 70 1.02 16 1.72
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 0.356- 1 1.10
33 0.259 0.542 0.161- 17 0.98
34 0.265 0.373 0.349- 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 0.304- 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 1.51
45 0.455 0.454 0.267- 10 1.50
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 0.565- 26 1.02
49 0.365 0.490 0.620- 26 1.02
50 0.496 0.567 0.324- 27 1.02
51 0.472 0.577 0.424- 27 1.02
52 0.638 0.641 0.554- 4 1.10
53 0.677 0.622 0.469- 4 1.10
54 0.612 0.626 0.302- 21 0.98
55 0.548 0.574 0.562- 5 1.10
56 0.531 0.542 0.458- 5 1.10
57 0.532 0.631 0.474- 5 1.11
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 0.365 0.280- 15 1.49
67 0.525 0.417 0.561- 16 1.49
68 0.545 0.298 0.566- 16 1.49
69 0.604 0.435 0.656- 29 1.02
70 0.625 0.357 0.655- 29 1.02
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)
0.218442250 0.526290410 0.331426440
0.270423350 0.396073980 0.282704830
0.140224320 0.455046800 0.232720860
0.643304490 0.640376830 0.481173740
0.548869620 0.582869960 0.489481860
0.591826160 0.776621600 0.481096880
0.272350220 0.489267630 0.289595680
0.171771010 0.534780940 0.250490600
0.363627830 0.538630060 0.365455320
0.451408800 0.473296370 0.363070980
0.377917140 0.420903950 0.490647960
0.604286430 0.576631890 0.435294110
0.639552080 0.726581010 0.436145760
0.632656060 0.422759660 0.429614010
0.567689940 0.321544990 0.359150040
0.562535140 0.367489470 0.554239250
0.284933760 0.522132100 0.191656630
0.312124600 0.509834960 0.360573390
0.196237850 0.560800340 0.156272760
0.136385050 0.595802150 0.277599840
0.599131840 0.584418780 0.325511290
0.622505830 0.500870280 0.457470160
0.635063900 0.715375130 0.325785070
0.687058850 0.767903440 0.451856150
0.397768420 0.474905080 0.407204480
0.348914800 0.459115780 0.576016540
0.468869840 0.555750200 0.362726230
0.587257910 0.370977680 0.448102260
0.597959670 0.386335980 0.640851000
0.602621810 0.258768730 0.321644470
0.206840560 0.497670940 0.389903470
0.226331320 0.577112430 0.355583140
0.259454430 0.542490640 0.160996400
0.265253660 0.373034130 0.348511910
0.302140450 0.377031430 0.255936150
0.243652790 0.379035910 0.237977770
0.113708930 0.461259920 0.182682820
0.124682960 0.437354090 0.294928570
0.162614400 0.415205640 0.209151010
0.177691910 0.583750260 0.112946050
0.107986650 0.583365980 0.303612680
0.380102730 0.558395410 0.275680290
0.362793870 0.597342090 0.426874360
0.477005830 0.423255500 0.417875330
0.454689280 0.453924420 0.266655100
0.346624180 0.371932880 0.450013410
0.417719200 0.387117680 0.529322170
0.317369920 0.475692270 0.564589520
0.365028000 0.489665070 0.619694180
0.495985480 0.567138110 0.324454330
0.472459050 0.577044860 0.423992050
0.637784990 0.640999350 0.553898770
0.677220410 0.621501640 0.468950340
0.611921810 0.626047760 0.302028910
0.548016220 0.574090950 0.561791750
0.530548260 0.541815680 0.457629530
0.532107250 0.630983780 0.473697250
0.591083340 0.827033560 0.451657410
0.593864690 0.782218090 0.554021980
0.559720430 0.752573960 0.465913720
0.643080960 0.752756140 0.287841930
0.687355460 0.802747250 0.496619140
0.644092650 0.418104370 0.332996000
0.671850730 0.402784530 0.484627380
0.525991070 0.289726930 0.392244360
0.559542680 0.364569200 0.279878950
0.525493100 0.416994090 0.561404980
0.545381170 0.298115880 0.566119020
0.604295580 0.434991990 0.656355120
0.624951890 0.357139700 0.654550330
0.627300580 0.270036400 0.277651430
0.612220000 0.221095860 0.362970520
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)
0.21844225 0.52629041 0.33142644
0.27042335 0.39607398 0.28270483
0.14022432 0.45504680 0.23272086
0.64330449 0.64037683 0.48117374
0.54886962 0.58286996 0.48948186
0.59182616 0.77662160 0.48109688
0.27235022 0.48926763 0.28959568
0.17177101 0.53478094 0.25049060
0.36362783 0.53863006 0.36545532
0.45140880 0.47329637 0.36307098
0.37791714 0.42090395 0.49064796
0.60428643 0.57663189 0.43529411
0.63955208 0.72658101 0.43614576
0.63265606 0.42275966 0.42961401
0.56768994 0.32154499 0.35915004
0.56253514 0.36748947 0.55423925
0.28493376 0.52213210 0.19165663
0.31212460 0.50983496 0.36057339
0.19623785 0.56080034 0.15627276
0.13638505 0.59580215 0.27759984
0.59913184 0.58441878 0.32551129
0.62250583 0.50087028 0.45747016
0.63506390 0.71537513 0.32578507
0.68705885 0.76790344 0.45185615
0.39776842 0.47490508 0.40720448
0.34891480 0.45911578 0.57601654
0.46886984 0.55575020 0.36272623
0.58725791 0.37097768 0.44810226
0.59795967 0.38633598 0.64085100
0.60262181 0.25876873 0.32164447
0.20684056 0.49767094 0.38990347
0.22633132 0.57711243 0.35558314
0.25945443 0.54249064 0.16099640
0.26525366 0.37303413 0.34851191
0.30214045 0.37703143 0.25593615
0.24365279 0.37903591 0.23797777
0.11370893 0.46125992 0.18268282
0.12468296 0.43735409 0.29492857
0.16261440 0.41520564 0.20915101
0.17769191 0.58375026 0.11294605
0.10798665 0.58336598 0.30361268
0.38010273 0.55839541 0.27568029
0.36279387 0.59734209 0.42687436
0.47700583 0.42325550 0.41787533
0.45468928 0.45392442 0.26665510
0.34662418 0.37193288 0.45001341
0.41771920 0.38711768 0.52932217
0.31736992 0.47569227 0.56458952
0.36502800 0.48966507 0.61969418
0.49598548 0.56713811 0.32445433
0.47245905 0.57704486 0.42399205
0.63778499 0.64099935 0.55389877
0.67722041 0.62150164 0.46895034
0.61192181 0.62604776 0.30202891
0.54801622 0.57409095 0.56179175
0.53054826 0.54181568 0.45762953
0.53210725 0.63098378 0.47369725
0.59108334 0.82703356 0.45165741
0.59386469 0.78221809 0.55402198
0.55972043 0.75257396 0.46591372
0.64308096 0.75275614 0.28784193
0.68735546 0.80274725 0.49661914
0.64409265 0.41810437 0.33299600
0.67185073 0.40278453 0.48462738
0.52599107 0.28972693 0.39224436
0.55954268 0.36456920 0.27987895
0.52549310 0.41699409 0.56140498
0.54538117 0.29811588 0.56611902
0.60429558 0.43499199 0.65635512
0.62495189 0.35713970 0.65455033
0.62730058 0.27003640 0.27765143
0.61222000 0.22109586 0.36297052
position of ions in cartesian coordinates (Angst):
6.55326750 10.52580820 4.97139660
8.11270050 7.92147960 4.24057245
4.20672960 9.10093600 3.49081290
19.29913470 12.80753660 7.21760610
16.46608860 11.65739920 7.34222790
17.75478480 15.53243200 7.21645320
8.17050660 9.78535260 4.34393520
5.15313030 10.69561880 3.75735900
10.90883490 10.77260120 5.48182980
13.54226400 9.46592740 5.44606470
11.33751420 8.41807900 7.35971940
18.12859290 11.53263780 6.52941165
19.18656240 14.53162020 6.54218640
18.97968180 8.45519320 6.44421015
17.03069820 6.43089980 5.38725060
16.87605420 7.34978940 8.31358875
8.54801280 10.44264200 2.87484945
9.36373800 10.19669920 5.40860085
5.88713550 11.21600680 2.34409140
4.09155150 11.91604300 4.16399760
17.97395520 11.68837560 4.88266935
18.67517490 10.01740560 6.86205240
19.05191700 14.30750260 4.88677605
20.61176550 15.35806880 6.77784225
11.93305260 9.49810160 6.10806720
10.46744400 9.18231560 8.64024810
14.06609520 11.11500400 5.44089345
17.61773730 7.41955360 6.72153390
17.93879010 7.72671960 9.61276500
18.07865430 5.17537460 4.82466705
6.20521680 9.95341880 5.84855205
6.78993960 11.54224860 5.33374710
7.78363290 10.84981280 2.41494600
7.95760980 7.46068260 5.22767865
9.06421350 7.54062860 3.83904225
7.30958370 7.58071820 3.56966655
3.41126790 9.22519840 2.74024230
3.74048880 8.74708180 4.42392855
4.87843200 8.30411280 3.13726515
5.33075730 11.67500520 1.69419075
3.23959950 11.66731960 4.55419020
11.40308190 11.16790820 4.13520435
10.88381610 11.94684180 6.40311540
14.31017490 8.46511000 6.26812995
13.64067840 9.07848840 3.99982650
10.39872540 7.43865760 6.75020115
12.53157600 7.74235360 7.93983255
9.52109760 9.51384540 8.46884280
10.95084000 9.79330140 9.29541270
14.87956440 11.34276220 4.86681495
14.17377150 11.54089720 6.35988075
19.13354970 12.81998700 8.30848155
20.31661230 12.43003280 7.03425510
18.35765430 12.52095520 4.53043365
16.44048660 11.48181900 8.42687625
15.91644780 10.83631360 6.86444295
15.96321750 12.61967560 7.10545875
17.73250020 16.54067120 6.77486115
17.81594070 15.64436180 8.31032970
16.79161290 15.05147920 6.98870580
19.29242880 15.05512280 4.31762895
20.62066380 16.05494500 7.44928710
19.32277950 8.36208740 4.99494000
20.15552190 8.05569060 7.26941070
15.77973210 5.79453860 5.88366540
16.78628040 7.29138400 4.19818425
15.76479300 8.33988180 8.42107470
16.36143510 5.96231760 8.49178530
18.12886740 8.69983980 9.84532680
18.74855670 7.14279400 9.81825495
18.81901740 5.40072800 4.16477145
18.36660000 4.42191720 5.44455780
--------------------------------------------------------------------------------------------------------
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 563025. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7993. 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 2393
Maximum index for augmentation-charges 1421 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.085
Maximum number of real-space cells 2x 3x 4
Maximum number of reciprocal cells 4x 3x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 330
total energy-change (2. order) : 0.1450477E+04 (-0.4423271E+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 = 15076.54520059
-Hartree energ DENC = -20592.84611676
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.29848439
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.01671326
eigenvalues EBANDS = -1103.35429266
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1450.47651449 eV
energy without entropy = 1450.49322775 energy(sigma->0) = 1450.48208558
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 426
total energy-change (2. order) :-0.1222868E+04 (-0.1146565E+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 = 15076.54520059
-Hartree energ DENC = -20592.84611676
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.29848439
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04867231
eigenvalues EBANDS = -2326.28721604
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 227.60897668 eV
energy without entropy = 227.56030436 energy(sigma->0) = 227.59275257
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.5924774E+03 (-0.5889393E+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 = 15076.54520059
-Hartree energ DENC = -20592.84611676
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.29848439
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02696380
eigenvalues EBANDS = -2918.74286524
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -364.86838103 eV
energy without entropy = -364.89534483 energy(sigma->0) = -364.87736897
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.6817252E+02 (-0.6792580E+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 = 15076.54520059
-Hartree energ DENC = -20592.84611676
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.29848439
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03882459
eigenvalues EBANDS = -2986.92724484
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.04089984 eV
energy without entropy = -433.07972443 energy(sigma->0) = -433.05384137
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1499828E+01 (-0.1497047E+01)
number of electron 183.9999955 magnetization
augmentation part 8.2809588 magnetization
Broyden mixing:
rms(total) = 0.42633E+01 rms(broyden)= 0.42609E+01
rms(prec ) = 0.44230E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15076.54520059
-Hartree energ DENC = -20592.84611676
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.29848439
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03926098
eigenvalues EBANDS = -2988.42750907
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.54072768 eV
energy without entropy = -434.57998866 energy(sigma->0) = -434.55381468
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4575060E+02 (-0.1484947E+02)
number of electron 183.9999958 magnetization
augmentation part 6.3806347 magnetization
Broyden mixing:
rms(total) = 0.20803E+01 rms(broyden)= 0.20795E+01
rms(prec ) = 0.21183E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1502
1.1502
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15076.54520059
-Hartree energ DENC = -21020.82398003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.52333181
PAW double counting = 10131.63889873 -9986.14817558
entropy T*S EENTRO = 0.03910480
eigenvalues EBANDS = -2534.80621805
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.79013214 eV
energy without entropy = -388.82923694 energy(sigma->0) = -388.80316707
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3429291E+01 (-0.1297256E+01)
number of electron 183.9999959 magnetization
augmentation part 6.0955487 magnetization
Broyden mixing:
rms(total) = 0.10397E+01 rms(broyden)= 0.10395E+01
rms(prec ) = 0.10647E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2898
1.2898 1.2898
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15076.54520059
-Hartree energ DENC = -21163.00488189
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.64376298
PAW double counting = 15032.43273166 -14887.65834142
entropy T*S EENTRO = 0.02219121
eigenvalues EBANDS = -2396.58320972
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.36084099 eV
energy without entropy = -385.38303220 energy(sigma->0) = -385.36823806
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1469268E+01 (-0.1867066E+00)
number of electron 183.9999957 magnetization
augmentation part 6.1879058 magnetization
Broyden mixing:
rms(total) = 0.43245E+00 rms(broyden)= 0.43238E+00
rms(prec ) = 0.45264E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4610
2.2461 1.0684 1.0684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15076.54520059
-Hartree energ DENC = -21237.58446048
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.64868743
PAW double counting = 17284.28541875 -17139.72766235
entropy T*S EENTRO = 0.05428482
eigenvalues EBANDS = -2324.35474744
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.89157308 eV
energy without entropy = -383.94585790 energy(sigma->0) = -383.90966802
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5148572E+00 (-0.1661632E+00)
number of electron 183.9999958 magnetization
augmentation part 6.1654649 magnetization
Broyden mixing:
rms(total) = 0.11832E+00 rms(broyden)= 0.11814E+00
rms(prec ) = 0.13837E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3137
2.3348 1.0709 1.0709 0.7782
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15076.54520059
-Hartree energ DENC = -21319.67911014
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.64725378
PAW double counting = 18919.78603997 -18775.52073090
entropy T*S EENTRO = 0.02845199
eigenvalues EBANDS = -2245.42552677
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37671589 eV
energy without entropy = -383.40516787 energy(sigma->0) = -383.38619988
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.7598233E-01 (-0.1961418E-01)
number of electron 183.9999958 magnetization
augmentation part 6.1539988 magnetization
Broyden mixing:
rms(total) = 0.94527E-01 rms(broyden)= 0.94455E-01
rms(prec ) = 0.11055E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1878
2.3014 1.1406 0.9187 0.7892 0.7892
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15076.54520059
-Hartree energ DENC = -21340.62214946
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.29855074
PAW double counting = 19059.58079550 -18915.30772964
entropy T*S EENTRO = 0.03203768
eigenvalues EBANDS = -2225.06914455
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.30073355 eV
energy without entropy = -383.33277123 energy(sigma->0) = -383.31141278
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.2465816E-01 (-0.1159198E-01)
number of electron 183.9999958 magnetization
augmentation part 6.1491249 magnetization
Broyden mixing:
rms(total) = 0.77607E-01 rms(broyden)= 0.77502E-01
rms(prec ) = 0.94352E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1923
2.2327 1.3940 1.0989 1.0989 0.8844 0.4450
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15076.54520059
-Hartree energ DENC = -21349.58887673
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.42898184
PAW double counting = 19043.42888803 -18899.11711685
entropy T*S EENTRO = 0.04290454
eigenvalues EBANDS = -2216.25776241
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.27607539 eV
energy without entropy = -383.31897993 energy(sigma->0) = -383.29037691
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) : 0.3402984E-01 (-0.8990293E-02)
number of electron 183.9999958 magnetization
augmentation part 6.1507748 magnetization
Broyden mixing:
rms(total) = 0.68279E-01 rms(broyden)= 0.68106E-01
rms(prec ) = 0.81041E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1874
2.0481 2.0481 1.0616 1.0616 0.8484 0.8484 0.3954
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15076.54520059
-Hartree energ DENC = -21364.76282803
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.66067249
PAW double counting = 19025.97392392 -18881.60488439
entropy T*S EENTRO = 0.05056935
eigenvalues EBANDS = -2201.34640507
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.24204555 eV
energy without entropy = -383.29261490 energy(sigma->0) = -383.25890200
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.1325033E-01 (-0.7063491E-02)
number of electron 183.9999958 magnetization
augmentation part 6.1491138 magnetization
Broyden mixing:
rms(total) = 0.48182E-01 rms(broyden)= 0.47999E-01
rms(prec ) = 0.62235E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1911
2.3043 2.3043 1.1137 1.1137 0.8578 0.7275 0.7275 0.3802
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15076.54520059
-Hartree energ DENC = -21377.88550597
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.89344513
PAW double counting = 19022.73450911 -18878.33908104
entropy T*S EENTRO = 0.05527624
eigenvalues EBANDS = -2188.47434489
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.22879522 eV
energy without entropy = -383.28407147 energy(sigma->0) = -383.24722064
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.6783332E-02 (-0.1907098E-02)
number of electron 183.9999957 magnetization
augmentation part 6.1449338 magnetization
Broyden mixing:
rms(total) = 0.59676E-01 rms(broyden)= 0.59482E-01
rms(prec ) = 0.69505E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1670
2.5507 2.5507 1.1092 1.1092 0.8960 0.8073 0.8073 0.3986 0.2744
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15076.54520059
-Hartree energ DENC = -21389.70024626
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.08477219
PAW double counting = 19019.01389409 -18874.59634064
entropy T*S EENTRO = 0.04926901
eigenvalues EBANDS = -2176.86026646
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.22201189 eV
energy without entropy = -383.27128090 energy(sigma->0) = -383.23843490
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.3449719E-02 (-0.8053276E-03)
number of electron 183.9999957 magnetization
augmentation part 6.1439434 magnetization
Broyden mixing:
rms(total) = 0.55945E-01 rms(broyden)= 0.55894E-01
rms(prec ) = 0.64173E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1685
2.6967 2.6967 1.1421 1.1421 0.9579 0.9579 0.9550 0.3856 0.3758 0.3758
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15076.54520059
-Hartree energ DENC = -21398.87700568
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21128218
PAW double counting = 19006.78136623 -18862.34392489
entropy T*S EENTRO = 0.05151572
eigenvalues EBANDS = -2167.82870191
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.21856217 eV
energy without entropy = -383.27007789 energy(sigma->0) = -383.23573408
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.8790252E-03 (-0.2948112E-02)
number of electron 183.9999958 magnetization
augmentation part 6.1437211 magnetization
Broyden mixing:
rms(total) = 0.20066E-01 rms(broyden)= 0.19873E-01
rms(prec ) = 0.26140E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2272
3.3726 2.5214 1.2932 1.2932 0.9598 0.9598 1.0930 0.8905 0.3840 0.3660
0.3660
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15076.54520059
-Hartree energ DENC = -21407.64373563
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.30847766
PAW double counting = 18991.36087591 -18846.91283900
entropy T*S EENTRO = 0.04999342
eigenvalues EBANDS = -2159.16911974
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.21944120 eV
energy without entropy = -383.26943462 energy(sigma->0) = -383.23610567
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.1048044E-01 (-0.6917793E-03)
number of electron 183.9999958 magnetization
augmentation part 6.1438094 magnetization
Broyden mixing:
rms(total) = 0.17199E-01 rms(broyden)= 0.17133E-01
rms(prec ) = 0.20818E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2074
3.5283 2.5012 1.3219 1.3219 0.9821 0.9821 1.1083 0.9194 0.6952 0.3863
0.3712 0.3712
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15076.54520059
-Hartree energ DENC = -21418.68159228
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.40889256
PAW double counting = 18973.93507475 -18829.47845068
entropy T*S EENTRO = 0.05148283
eigenvalues EBANDS = -2148.25223501
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.22992164 eV
energy without entropy = -383.28140447 energy(sigma->0) = -383.24708258
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.5814087E-02 (-0.2417997E-03)
number of electron 183.9999958 magnetization
augmentation part 6.1435815 magnetization
Broyden mixing:
rms(total) = 0.84552E-02 rms(broyden)= 0.84340E-02
rms(prec ) = 0.11877E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2422
3.9171 2.4424 1.6268 1.1863 1.1863 1.0256 1.0256 0.9300 0.9300 0.7481
0.3847 0.3731 0.3731
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15076.54520059
-Hartree energ DENC = -21422.05088231
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.43064444
PAW double counting = 18970.43016865 -18825.97278141
entropy T*S EENTRO = 0.05066320
eigenvalues EBANDS = -2144.91045449
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.23573573 eV
energy without entropy = -383.28639893 energy(sigma->0) = -383.25262346
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.9998043E-02 (-0.1612794E-03)
number of electron 183.9999958 magnetization
augmentation part 6.1427447 magnetization
Broyden mixing:
rms(total) = 0.10041E-01 rms(broyden)= 0.10025E-01
rms(prec ) = 0.12330E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3836
5.2939 2.4662 2.4662 1.2261 1.2261 0.9643 0.9643 1.1762 0.9776 0.7405
0.7405 0.3851 0.3717 0.3717
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15076.54520059
-Hartree energ DENC = -21427.65932824
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.46270134
PAW double counting = 18970.73862684 -18826.27993834
entropy T*S EENTRO = 0.05028073
eigenvalues EBANDS = -2139.34498227
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.24573377 eV
energy without entropy = -383.29601449 energy(sigma->0) = -383.26249401
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7896542E-02 (-0.1095940E-03)
number of electron 183.9999958 magnetization
augmentation part 6.1425481 magnetization
Broyden mixing:
rms(total) = 0.56624E-02 rms(broyden)= 0.56540E-02
rms(prec ) = 0.67269E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4352
6.0352 2.7753 2.4042 1.2983 1.2195 1.2195 1.0179 1.0179 0.9383 0.9383
0.7671 0.7671 0.3851 0.3718 0.3718
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15076.54520059
-Hartree energ DENC = -21432.15639464
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.47711730
PAW double counting = 18966.27876062 -18821.81796127
entropy T*S EENTRO = 0.05079402
eigenvalues EBANDS = -2134.87285252
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.25363031 eV
energy without entropy = -383.30442433 energy(sigma->0) = -383.27056165
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.5328299E-02 (-0.1063243E-03)
number of electron 183.9999958 magnetization
augmentation part 6.1431951 magnetization
Broyden mixing:
rms(total) = 0.76406E-02 rms(broyden)= 0.76079E-02
rms(prec ) = 0.86393E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4539
6.3244 2.9333 2.4461 1.4602 1.4602 0.9570 0.9570 1.1372 1.0749 1.0749
0.7794 0.7794 0.7496 0.3851 0.3718 0.3718
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15076.54520059
-Hartree energ DENC = -21433.41355300
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.47203511
PAW double counting = 18966.17583089 -18821.71436149
entropy T*S EENTRO = 0.05135443
eigenvalues EBANDS = -2133.61717072
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.25895861 eV
energy without entropy = -383.31031304 energy(sigma->0) = -383.27607675
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.4096596E-02 (-0.2682790E-04)
number of electron 183.9999958 magnetization
augmentation part 6.1428523 magnetization
Broyden mixing:
rms(total) = 0.44913E-02 rms(broyden)= 0.44905E-02
rms(prec ) = 0.50728E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5285
7.0132 3.3229 2.3338 2.2749 1.2779 1.2779 0.9959 0.9959 0.9037 0.9037
0.9423 0.9423 0.8354 0.8354 0.3851 0.3718 0.3718
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15076.54520059
-Hartree energ DENC = -21433.98697325
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.46844802
PAW double counting = 18970.60492628 -18826.14447140
entropy T*S EENTRO = 0.05109090
eigenvalues EBANDS = -2133.04298194
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.26305521 eV
energy without entropy = -383.31414611 energy(sigma->0) = -383.28008551
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.3745009E-02 (-0.3634428E-04)
number of electron 183.9999958 magnetization
augmentation part 6.1427443 magnetization
Broyden mixing:
rms(total) = 0.22386E-02 rms(broyden)= 0.22118E-02
rms(prec ) = 0.25901E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5628
7.4746 3.7956 2.3934 2.3934 1.1840 1.1840 1.1998 0.9622 0.9622 0.9504
0.9504 0.9576 0.9576 0.8182 0.8182 0.3851 0.3718 0.3718
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15076.54520059
-Hartree energ DENC = -21434.48577674
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.46130285
PAW double counting = 18974.06204262 -18829.60046304
entropy T*S EENTRO = 0.05076844
eigenvalues EBANDS = -2132.54158053
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.26680021 eV
energy without entropy = -383.31756866 energy(sigma->0) = -383.28372303
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1221752E-02 (-0.7073055E-05)
number of electron 183.9999958 magnetization
augmentation part 6.1426546 magnetization
Broyden mixing:
rms(total) = 0.13869E-02 rms(broyden)= 0.13860E-02
rms(prec ) = 0.15956E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5696
7.6891 4.0246 2.4226 2.4226 1.2847 1.2847 0.9652 0.9652 1.1473 1.1473
0.9963 0.9963 0.8383 0.8383 0.8359 0.8359 0.3851 0.3718 0.3718
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15076.54520059
-Hartree energ DENC = -21434.63283821
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.45954388
PAW double counting = 18974.48384708 -18830.02234032
entropy T*S EENTRO = 0.05084399
eigenvalues EBANDS = -2132.39398458
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.26802197 eV
energy without entropy = -383.31886596 energy(sigma->0) = -383.28496996
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 246
total energy-change (2. order) :-0.7676422E-03 (-0.2921913E-05)
number of electron 183.9999958 magnetization
augmentation part 6.1426879 magnetization
Broyden mixing:
rms(total) = 0.43429E-03 rms(broyden)= 0.42998E-03
rms(prec ) = 0.60051E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6248
8.0635 4.6160 2.5518 2.5518 1.3890 1.3890 1.3381 0.9754 0.9754 0.9992
0.9992 1.0983 1.0983 0.8215 0.8215 0.8395 0.8395 0.3718 0.3718 0.3851
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15076.54520059
-Hartree energ DENC = -21434.68004765
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.45799382
PAW double counting = 18974.42090086 -18829.95942696
entropy T*S EENTRO = 0.05090293
eigenvalues EBANDS = -2132.34601878
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.26878961 eV
energy without entropy = -383.31969253 energy(sigma->0) = -383.28575725
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.5581434E-03 (-0.2132736E-05)
number of electron 183.9999958 magnetization
augmentation part 6.1426744 magnetization
Broyden mixing:
rms(total) = 0.34436E-03 rms(broyden)= 0.34414E-03
rms(prec ) = 0.43909E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6583
8.2454 5.0916 2.6350 2.6350 1.8319 1.3933 1.2773 1.2773 0.9681 0.9681
1.0096 1.0096 0.8528 0.8528 0.9685 0.9685 0.8551 0.8551 0.3718 0.3718
0.3851
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15076.54520059
-Hartree energ DENC = -21434.71724577
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.45722476
PAW double counting = 18974.50080404 -18830.03937680
entropy T*S EENTRO = 0.05089683
eigenvalues EBANDS = -2132.30855700
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.26934775 eV
energy without entropy = -383.32024458 energy(sigma->0) = -383.28631336
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.2752761E-03 (-0.6375502E-06)
number of electron 183.9999958 magnetization
augmentation part 6.1426793 magnetization
Broyden mixing:
rms(total) = 0.25237E-03 rms(broyden)= 0.25205E-03
rms(prec ) = 0.31363E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6918
8.4356 5.4473 3.0160 2.6112 2.0827 1.4919 1.2968 1.2968 0.9760 0.9760
1.0144 1.0144 1.0219 1.0219 1.0104 0.8335 0.8335 0.8557 0.8557 0.3718
0.3718 0.3851
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15076.54520059
-Hartree energ DENC = -21434.73861687
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.45687848
PAW double counting = 18974.09855429 -18829.63720179
entropy T*S EENTRO = 0.05090255
eigenvalues EBANDS = -2132.28704587
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.26962303 eV
energy without entropy = -383.32052557 energy(sigma->0) = -383.28659054
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1276525E-03 (-0.4533430E-06)
number of electron 183.9999958 magnetization
augmentation part 6.1426875 magnetization
Broyden mixing:
rms(total) = 0.16604E-03 rms(broyden)= 0.16593E-03
rms(prec ) = 0.20524E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7222
8.4354 5.7515 3.1464 2.5605 2.1332 2.1332 1.4442 1.4442 0.9698 0.9698
1.0122 1.0122 1.0860 1.0860 0.9621 0.9621 0.8408 0.8408 0.8461 0.8461
0.3718 0.3718 0.3851
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15076.54520059
-Hartree energ DENC = -21434.75664635
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.45692134
PAW double counting = 18973.75744698 -18829.29606863
entropy T*S EENTRO = 0.05090534
eigenvalues EBANDS = -2132.26921555
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.26975068 eV
energy without entropy = -383.32065602 energy(sigma->0) = -383.28671913
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.6807891E-04 (-0.2216923E-06)
number of electron 183.9999958 magnetization
augmentation part 6.1426820 magnetization
Broyden mixing:
rms(total) = 0.17145E-03 rms(broyden)= 0.17141E-03
rms(prec ) = 0.19823E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7650
8.6172 6.2316 3.8611 2.7057 2.4481 1.9825 1.3368 1.3368 0.9755 0.9755
1.0174 1.0174 1.1973 1.1973 1.0393 1.0393 0.8338 0.8338 0.8959 0.8438
0.8438 0.3718 0.3718 0.3851
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15076.54520059
-Hartree energ DENC = -21434.77671305
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.45715421
PAW double counting = 18973.71257782 -18829.25122405
entropy T*S EENTRO = 0.05090643
eigenvalues EBANDS = -2132.24942631
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.26981876 eV
energy without entropy = -383.32072519 energy(sigma->0) = -383.28678757
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.2784476E-04 (-0.1493165E-06)
number of electron 183.9999958 magnetization
augmentation part 6.1426750 magnetization
Broyden mixing:
rms(total) = 0.10861E-03 rms(broyden)= 0.10803E-03
rms(prec ) = 0.11954E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7464
8.6649 6.3027 3.9324 2.5836 2.5836 1.9978 1.4300 1.4300 0.9761 0.9761
1.2079 1.2079 1.0127 1.0127 0.3718 0.3718 0.3851 1.0644 1.0644 0.8357
0.8357 0.8788 0.8788 0.8283 0.8283
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15076.54520059
-Hartree energ DENC = -21434.78606719
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.45715600
PAW double counting = 18973.64048026 -18829.17913972
entropy T*S EENTRO = 0.05089343
eigenvalues EBANDS = -2132.24007556
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.26984660 eV
energy without entropy = -383.32074003 energy(sigma->0) = -383.28681108
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.8819055E-05 (-0.6472259E-07)
number of electron 183.9999958 magnetization
augmentation part 6.1426750 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15076.54520059
-Hartree energ DENC = -21434.78733061
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.45714563
PAW double counting = 18973.70683843 -18829.24548864
entropy T*S EENTRO = 0.05089175
eigenvalues EBANDS = -2132.23881816
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.26985542 eV
energy without entropy = -383.32074717 energy(sigma->0) = -383.28681934
--------------------------------------------------------------------------------------------------------
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 -57.5544 2 -57.3978 3 -57.9473 4 -57.6508 5 -57.5301
6 -58.0545 7 -93.0283 8 -93.4960 9 -93.0036 10 -92.7495
11 -92.7604 12 -93.1573 13 -93.6012 14 -93.1315 15 -92.8270
16 -92.7681 17 -79.3380 18 -79.6693 19 -80.4097 20 -80.2217
21 -79.5846 22 -79.8144 23 -80.5288 24 -80.3113 25 -71.9488
26 -72.2202 27 -72.1711 28 -71.9321 29 -72.1559 30 -72.3111
31 -41.6756 32 -41.5801 33 -43.3819 34 -41.1944 35 -41.1496
36 -41.2567 37 -41.7462 38 -41.7805 39 -41.7141 40 -44.7253
41 -44.6614 42 -39.6908 43 -39.7161 44 -39.7127 45 -39.6799
46 -39.7254 47 -39.8040 48 -42.9154 49 -42.9294 50 -42.8084
51 -42.8974 52 -41.8207 53 -41.7428 54 -43.5886 55 -41.4234
56 -41.4139 57 -41.4483 58 -41.8482 59 -41.8731 60 -41.8168
61 -44.8526 62 -44.7707 63 -39.9439 64 -39.8262 65 -39.8542
66 -39.8481 67 -39.7097 68 -39.7940 69 -42.8946 70 -42.8896
71 -43.0252 72 -43.0416
E-fermi : -5.1758 XC(G=0): -1.0235 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0955 2.00000
2 -24.9814 2.00000
3 -24.5491 2.00000
4 -24.4246 2.00000
5 -24.1894 2.00000
6 -24.0329 2.00000
7 -23.6719 2.00000
8 -23.4988 2.00000
9 -20.5524 2.00000
10 -20.5031 2.00000
11 -20.3282 2.00000
12 -20.3138 2.00000
13 -19.5398 2.00000
14 -19.5027 2.00000
15 -17.3516 2.00000
16 -17.2049 2.00000
17 -16.8687 2.00000
18 -16.6751 2.00000
19 -16.4399 2.00000
20 -16.2505 2.00000
21 -13.7341 2.00000
22 -13.5663 2.00000
23 -13.3932 2.00000
24 -13.1928 2.00000
25 -12.7841 2.00000
26 -12.7567 2.00000
27 -12.5886 2.00000
28 -12.4844 2.00000
29 -12.2788 2.00000
30 -12.0736 2.00000
31 -11.7227 2.00000
32 -11.5659 2.00000
33 -11.4322 2.00000
34 -11.3378 2.00000
35 -11.3043 2.00000
36 -11.2388 2.00000
37 -10.5700 2.00000
38 -10.5066 2.00000
39 -10.3018 2.00000
40 -10.1563 2.00000
41 -10.0556 2.00000
42 -9.9044 2.00000
43 -9.8897 2.00000
44 -9.7623 2.00000
45 -9.6727 2.00000
46 -9.6602 2.00000
47 -9.5559 2.00000
48 -9.5257 2.00000
49 -9.4387 2.00000
50 -9.4009 2.00000
51 -9.3127 2.00000
52 -9.2261 2.00000
53 -9.1398 2.00000
54 -9.0598 2.00000
55 -9.0547 2.00000
56 -8.8904 2.00000
57 -8.8483 2.00000
58 -8.6729 2.00000
59 -8.6330 2.00000
60 -8.6123 2.00000
61 -8.4960 2.00000
62 -8.4099 2.00000
63 -8.1997 2.00000
64 -8.1631 2.00000
65 -8.1532 2.00000
66 -8.0389 2.00000
67 -7.9093 2.00000
68 -7.8891 2.00000
69 -7.8569 2.00000
70 -7.7666 2.00000
71 -7.5378 2.00000
72 -7.4643 2.00000
73 -7.4488 2.00000
74 -7.3321 2.00000
75 -7.2064 2.00000
76 -7.1344 2.00000
77 -7.0546 2.00000
78 -7.0034 2.00000
79 -6.8918 2.00000
80 -6.8212 2.00000
81 -6.8130 2.00000
82 -6.6976 2.00000
83 -6.6905 2.00000
84 -6.5206 2.00000
85 -6.1088 2.00000
86 -6.0500 2.00000
87 -5.9028 2.00000
88 -5.8467 2.00002
89 -5.4022 2.06790
90 -5.3771 2.05159
91 -5.3412 1.99331
92 -5.3070 1.88718
93 -0.8362 -0.00000
94 -0.7484 -0.00000
95 -0.3915 -0.00000
96 -0.2851 -0.00000
97 -0.1913 -0.00000
98 -0.1084 -0.00000
99 -0.0322 -0.00000
100 0.0149 -0.00000
101 0.1641 0.00000
102 0.2548 0.00000
103 0.2710 0.00000
104 0.3454 0.00000
105 0.3875 0.00000
106 0.4130 0.00000
107 0.5203 0.00000
108 0.5582 0.00000
109 0.5780 0.00000
110 0.6225 0.00000
111 0.6655 0.00000
112 0.6761 0.00000
113 0.6964 0.00000
114 0.7169 0.00000
115 0.7613 0.00000
116 0.7934 0.00000
117 0.8128 0.00000
118 0.8282 0.00000
119 0.8499 0.00000
120 0.8766 0.00000
121 0.9113 0.00000
122 0.9289 0.00000
123 0.9665 0.00000
124 1.0630 0.00000
125 1.0768 0.00000
126 1.0847 0.00000
127 1.1091 0.00000
128 1.1505 0.00000
129 1.1754 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.178 13.534 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.534 17.996 0.002 0.004 -0.002 -0.006 -0.014 0.005
0.001 0.002 -4.315 0.001 -0.003 8.443 -0.003 0.005
0.003 0.004 0.001 -4.312 0.001 -0.003 8.438 -0.002
-0.001 -0.002 -0.003 0.001 -4.308 0.005 -0.002 8.431
-0.004 -0.006 8.443 -0.003 0.005 -18.657 0.005 -0.010
-0.010 -0.014 -0.003 8.438 -0.002 0.005 -18.648 0.003
0.004 0.005 0.005 -0.002 8.431 -0.010 0.003 -18.634
total augmentation occupancy for first ion, spin component: 1
7.252 -3.073 0.100 0.202 -0.036 0.015 0.031 -0.006
-3.073 1.329 -0.076 -0.159 0.036 -0.008 -0.017 0.004
0.100 -0.076 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
-0.036 0.036 -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 4851.84493 4478.34441 5746.34307 693.45680 -471.97796 1253.70124
Hartree 6812.88637 6609.40235 8012.51150 600.32223 -401.98249 1211.65241
E(xc) -723.93816 -724.35671 -724.13300 0.21942 -0.29490 -0.03520
Local -13654.11944-13077.58675-15728.41912 -1287.92511 853.13018 -2468.85757
n-local -65.30536 -61.96759 -64.06368 -0.35899 -0.08167 -1.92158
augment 10.85607 10.14351 10.03028 -0.33863 1.41574 0.00358
Kinetic 2747.33969 2742.36516 2723.70872 -3.83645 20.06212 6.89140
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.6731646 -10.8928809 -11.2594919 1.5392770 0.2710163 1.4342891
in kB -1.3659745 -1.9391474 -2.0044114 0.2740216 0.0482462 0.2553317
external PRESSURE = -1.7698444 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
-----------------------------------------------------------------------------------------------
0.103E+03 -.310E+02 -.107E+03 -.102E+03 0.296E+02 0.103E+03 -.118E+01 0.137E+01 0.328E+01 -.183E-03 -.294E-04 -.429E-04
0.619E+02 0.184E+03 0.280E+02 -.616E+02 -.181E+03 -.277E+02 -.316E+00 -.305E+01 -.274E+00 -.137E-03 -.124E-03 -.138E-03
0.157E+03 0.112E+03 0.250E+02 -.156E+03 -.109E+03 -.248E+02 -.166E+01 -.259E+01 -.244E+00 -.481E-04 0.521E-04 -.497E-05
-.142E+03 -.332E+02 -.104E+03 0.140E+03 0.337E+02 0.101E+03 0.238E+01 -.519E+00 0.256E+01 0.390E-04 -.194E-03 -.238E-04
0.571E+02 -.733E+02 -.112E+03 -.541E+02 0.733E+02 0.111E+03 -.305E+01 0.151E+00 0.668E+00 0.577E-03 -.178E-03 0.230E-03
0.507E+02 -.153E+03 -.629E+02 -.486E+02 0.152E+03 0.617E+02 -.214E+01 0.166E+01 0.120E+01 0.181E-03 -.153E-03 0.115E-03
0.893E+02 0.555E+02 -.222E+00 -.914E+02 -.573E+02 -.127E+01 0.206E+01 0.175E+01 0.147E+01 -.325E-03 -.737E-04 -.259E-03
0.121E+03 0.231E+02 -.213E+02 -.121E+03 -.260E+02 0.230E+02 0.107E+00 0.285E+01 -.168E+01 -.657E-04 0.750E-05 0.485E-04
-.130E+02 -.160E+03 0.250E+02 0.145E+02 0.162E+03 -.264E+02 -.152E+01 -.232E+01 0.140E+01 -.494E-03 0.652E-03 -.342E-03
-.387E+02 0.103E+03 0.781E+02 0.400E+02 -.103E+03 -.788E+02 -.144E+01 -.621E-01 0.573E+00 0.105E-02 -.634E-03 -.304E-03
0.241E+02 0.165E+03 -.812E+02 -.243E+02 -.167E+03 0.823E+02 0.221E+00 0.217E+01 -.113E+01 0.679E-04 -.924E-03 0.302E-03
-.557E+02 -.539E+02 -.445E+02 0.538E+02 0.570E+02 0.460E+02 0.181E+01 -.315E+01 -.150E+01 0.267E-03 -.365E-03 0.118E-03
-.442E+02 -.933E+02 -.542E+02 0.425E+02 0.929E+02 0.569E+02 0.175E+01 0.432E+00 -.271E+01 0.741E-04 -.243E-03 0.290E-04
-.217E+03 0.104E+03 0.521E+02 0.219E+03 -.107E+03 -.535E+02 -.200E+01 0.232E+01 0.153E+01 -.494E-03 -.805E-03 0.190E-03
0.460E+02 0.106E+03 0.913E+02 -.479E+02 -.107E+03 -.929E+02 0.198E+01 0.496E+00 0.178E+01 0.106E-02 -.347E-03 0.362E-03
0.654E+02 0.118E+03 -.105E+03 -.668E+02 -.118E+03 0.107E+03 0.140E+01 0.122E+00 -.190E+01 0.908E-03 -.116E-03 -.418E-03
-.782E+02 -.639E+02 0.264E+03 0.114E+03 0.610E+02 -.274E+03 -.360E+02 0.292E+01 0.105E+02 -.116E-03 -.975E-04 -.249E-03
0.863E+02 -.569E+02 -.105E+03 -.931E+02 0.542E+02 0.123E+03 0.681E+01 0.276E+01 -.178E+02 -.805E-03 0.127E-03 -.435E-03
0.703E+02 -.112E+03 0.243E+03 -.365E+02 0.104E+03 -.241E+03 -.338E+02 0.852E+01 -.175E+01 -.102E-03 -.150E-03 -.491E-04
0.239E+03 -.228E+03 -.522E+02 -.224E+03 0.261E+03 0.437E+02 -.158E+02 -.332E+02 0.849E+01 -.703E-04 -.150E-03 0.101E-03
-.388E+02 0.145E+02 0.297E+03 0.219E+02 -.429E+02 -.314E+03 0.169E+02 0.284E+02 0.174E+02 0.485E-03 -.419E-03 -.480E-04
-.223E+03 0.487E+02 -.797E+02 0.228E+03 -.477E+02 0.939E+02 -.454E+01 -.987E+00 -.142E+02 0.173E-04 -.124E-02 0.832E-04
-.899E+02 -.122E+03 0.254E+03 0.791E+02 0.892E+02 -.259E+03 0.108E+02 0.329E+02 0.558E+01 0.163E-03 -.287E-03 -.301E-04
-.314E+03 -.176E+03 -.264E+02 0.341E+03 0.162E+03 0.301E+01 -.265E+02 0.140E+02 0.233E+02 -.178E-03 -.308E-03 0.444E-04
0.831E+01 0.559E+02 -.123E+02 -.870E+01 -.574E+02 0.131E+02 0.387E+00 0.151E+01 -.929E+00 -.212E-03 -.459E-03 -.285E-03
0.103E+03 0.417E+02 -.207E+03 -.102E+03 -.570E+02 0.210E+03 -.103E+01 0.152E+02 -.337E+01 -.143E-03 0.887E-04 0.479E-03
0.355E+02 -.131E+03 0.898E+02 -.518E+02 0.134E+03 -.983E+02 0.162E+02 -.274E+01 0.851E+01 0.142E-02 0.237E-03 0.125E-03
-.513E+02 0.136E+03 0.145E+01 0.501E+02 -.136E+03 -.114E+01 0.114E+01 0.673E+00 -.491E+00 0.639E-03 -.696E-03 0.414E-04
-.773E+02 0.823E+02 -.215E+03 0.643E+02 -.875E+02 0.220E+03 0.131E+02 0.522E+01 -.542E+01 -.118E-03 -.322E-03 -.625E-03
-.770E+02 0.187E+03 0.103E+03 0.630E+02 -.188E+03 -.109E+03 0.140E+02 0.140E+01 0.613E+01 -.190E-03 0.453E-03 0.318E-03
0.450E+02 0.278E+02 -.719E+02 -.467E+02 -.305E+02 0.761E+02 0.162E+01 0.270E+01 -.421E+01 -.454E-04 0.148E-04 -.774E-05
0.102E+02 -.738E+02 -.428E+02 -.910E+01 0.787E+02 0.445E+02 -.114E+01 -.485E+01 -.178E+01 -.562E-04 -.271E-04 -.165E-05
0.464E+02 -.467E+02 0.776E+02 -.525E+02 0.501E+02 -.815E+02 0.612E+01 -.339E+01 0.393E+01 0.252E-04 -.290E-04 -.183E-04
0.277E+02 0.634E+02 -.495E+02 -.284E+02 -.657E+02 0.543E+02 0.718E+00 0.230E+01 -.482E+01 -.337E-04 -.423E-04 -.344E-04
-.349E+02 0.602E+02 0.341E+02 0.396E+02 -.621E+02 -.360E+02 -.465E+01 0.190E+01 0.197E+01 -.274E-04 -.581E-04 -.424E-04
0.504E+02 0.584E+02 0.413E+02 -.543E+02 -.601E+02 -.446E+02 0.386E+01 0.171E+01 0.327E+01 -.174E-05 -.262E-04 -.203E-04
0.726E+02 0.143E+02 0.469E+02 -.765E+02 -.138E+02 -.506E+02 0.389E+01 -.554E+00 0.367E+01 -.452E-04 0.981E-05 -.399E-04
0.575E+02 0.405E+02 -.475E+02 -.598E+02 -.423E+02 0.520E+02 0.227E+01 0.178E+01 -.450E+01 -.428E-04 -.278E-05 0.572E-04
0.385E+01 0.677E+02 0.277E+02 -.602E+00 -.717E+02 -.295E+02 -.325E+01 0.393E+01 0.175E+01 0.167E-04 -.311E-04 -.296E-04
0.652E+02 -.599E+02 0.934E+02 -.698E+02 0.639E+02 -.990E+02 0.457E+01 -.397E+01 0.566E+01 -.221E-04 -.749E-05 -.410E-04
0.114E+03 0.432E+00 -.449E+02 -.121E+03 -.231E+01 0.483E+02 0.735E+01 0.188E+01 -.335E+01 -.182E-04 -.608E-05 0.294E-04
-.901E+01 -.345E+02 0.498E+02 0.100E+02 0.354E+02 -.527E+02 -.106E+01 -.871E+00 0.287E+01 -.356E-04 0.844E-04 -.155E-03
0.106E+02 -.630E+02 -.280E+02 -.106E+02 0.655E+02 0.299E+02 0.449E-01 -.243E+01 -.190E+01 -.544E-04 0.153E-03 0.329E-04
-.819E+01 0.394E+02 -.943E+01 0.970E+01 -.413E+02 0.110E+02 -.152E+01 0.200E+01 -.164E+01 0.307E-03 -.215E-03 0.652E-04
-.400E+01 0.245E+02 0.580E+02 0.411E+01 -.254E+02 -.608E+02 -.207E+00 0.763E+00 0.293E+01 0.144E-03 -.142E-03 -.190E-03
0.279E+02 0.605E+02 -.204E+01 -.299E+02 -.626E+02 0.779E+00 0.195E+01 0.205E+01 0.128E+01 -.375E-04 -.191E-03 -.385E-04
-.144E+02 0.443E+02 -.332E+02 0.169E+02 -.457E+02 0.344E+02 -.249E+01 0.144E+01 -.122E+01 0.161E-03 -.175E-03 0.764E-04
0.873E+02 -.193E+02 -.264E+02 -.941E+02 0.215E+02 0.252E+02 0.674E+01 -.226E+01 0.117E+01 -.297E-03 0.930E-04 0.354E-04
-.176E+02 -.434E+02 -.793E+02 0.210E+02 0.476E+02 0.840E+02 -.340E+01 -.422E+01 -.470E+01 0.127E-03 0.175E-03 0.260E-03
-.421E+02 -.335E+02 0.658E+02 0.477E+02 0.352E+02 -.699E+02 -.561E+01 -.165E+01 0.410E+01 0.344E-03 0.745E-04 -.166E-03
0.957E+01 -.556E+02 -.609E+02 -.895E+01 0.588E+02 0.673E+02 -.672E+00 -.308E+01 -.646E+01 0.191E-03 0.160E-03 0.250E-03
-.213E+02 -.110E+02 -.862E+02 0.207E+02 0.110E+02 0.914E+02 0.768E+00 -.205E-01 -.521E+01 0.687E-05 -.398E-04 -.670E-05
-.960E+02 0.159E+02 -.749E+01 0.101E+03 -.177E+02 0.669E+01 -.493E+01 0.187E+01 0.856E+00 -.465E-04 -.456E-04 -.591E-05
-.386E+02 -.623E+02 0.774E+02 0.416E+02 0.690E+02 -.804E+02 -.306E+01 -.672E+01 0.306E+01 0.610E-04 -.277E-04 -.362E-04
0.113E+02 -.727E+01 -.848E+02 -.113E+02 0.645E+01 0.901E+02 0.194E+00 0.903E+00 -.532E+01 0.102E-03 -.474E-04 0.236E-04
0.307E+02 0.274E+02 0.442E+00 -.336E+02 -.315E+02 -.265E+01 0.271E+01 0.413E+01 0.237E+01 0.231E-03 -.543E-04 0.969E-04
0.390E+02 -.677E+02 -.986E+01 -.412E+02 0.719E+02 0.889E+01 0.234E+01 -.450E+01 0.109E+01 0.123E-03 -.184E-04 0.641E-04
0.105E+02 -.827E+02 0.141E+02 -.106E+02 0.876E+02 -.162E+02 0.169E+00 -.493E+01 0.214E+01 0.248E-04 0.329E-04 -.293E-05
0.343E+01 -.365E+02 -.736E+02 -.319E+01 0.370E+02 0.790E+02 -.226E+00 -.566E+00 -.533E+01 0.344E-04 -.169E-04 0.126E-03
0.613E+02 -.165E+02 -.185E+00 -.661E+02 0.142E+02 -.923E+00 0.475E+01 0.231E+01 0.111E+01 -.172E-04 -.519E-04 0.104E-04
-.364E+02 -.894E+02 0.873E+02 0.385E+02 0.957E+02 -.924E+02 -.205E+01 -.628E+01 0.505E+01 0.234E-04 -.227E-04 -.558E-04
-.381E+02 -.907E+02 -.714E+02 0.384E+02 0.968E+02 0.772E+02 -.326E+00 -.605E+01 -.574E+01 -.108E-04 0.250E-05 0.678E-04
-.484E+02 0.154E+02 0.520E+02 0.492E+02 -.155E+02 -.551E+02 -.726E+00 0.138E+00 0.300E+01 -.680E-04 -.139E-03 0.111E-03
-.732E+02 0.260E+02 -.192E+02 0.757E+02 -.269E+02 0.209E+02 -.243E+01 0.817E+00 -.172E+01 -.169E-03 -.837E-04 -.363E-04
0.357E+02 0.466E+02 0.880E+00 -.384E+02 -.480E+02 0.122E+00 0.264E+01 0.134E+01 -.999E+00 0.284E-03 0.812E-05 -.691E-05
0.500E+01 0.281E+01 0.542E+02 -.555E+01 -.995E+00 -.567E+02 0.541E+00 -.180E+01 0.249E+01 0.184E-03 -.165E-03 0.158E-03
0.325E+02 -.897E+00 -.311E+02 -.348E+02 0.291E+01 0.313E+02 0.232E+01 -.202E+01 -.223E+00 0.276E-03 -.137E-03 -.266E-05
0.165E+02 0.592E+02 -.258E+02 -.176E+02 -.621E+02 0.262E+02 0.110E+01 0.286E+01 -.399E+00 0.196E-03 0.107E-03 -.111E-03
-.299E+02 -.573E+02 -.567E+02 0.312E+02 0.640E+02 0.584E+02 -.127E+01 -.683E+01 -.171E+01 -.349E-04 -.275E-03 -.140E-03
-.771E+02 0.578E+02 -.458E+02 0.827E+02 -.619E+02 0.473E+02 -.561E+01 0.412E+01 -.152E+01 -.200E-03 0.113E-03 -.175E-03
-.715E+02 0.120E+02 0.650E+02 0.767E+02 -.104E+02 -.698E+02 -.517E+01 -.156E+01 0.476E+01 -.353E-03 -.295E-04 0.379E-03
-.362E+02 0.839E+02 -.328E+02 0.382E+02 -.893E+02 0.372E+02 -.196E+01 0.538E+01 -.433E+01 -.145E-03 0.459E-03 -.230E-03
-----------------------------------------------------------------------------------------------
0.351E+02 -.560E+02 -.325E+02 -.156E-12 0.000E+00 0.782E-13 -.351E+02 0.560E+02 0.325E+02 0.437E-02 -.732E-02 -.418E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.55327 10.52581 4.97140 -0.010053 -0.000000 -0.009414
8.11270 7.92148 4.24057 0.002467 -0.006381 0.007461
4.20673 9.10094 3.49081 0.006690 0.009489 0.000808
19.29913 12.80754 7.21761 0.043929 -0.062025 0.019323
16.46609 11.65740 7.34223 -0.119636 0.138201 -0.103789
17.75478 15.53243 7.21645 0.000738 -0.008800 -0.003107
8.17051 9.78535 4.34394 -0.042990 -0.002522 -0.016991
5.15313 10.69562 3.75736 -0.013238 -0.003458 0.003286
10.90883 10.77260 5.48183 0.004931 -0.040075 -0.000356
13.54226 9.46593 5.44606 -0.067202 -0.080898 -0.173458
11.33751 8.41808 7.35972 0.022590 0.080692 -0.026258
18.12859 11.53264 6.52941 -0.066413 -0.050498 -0.024138
19.18656 14.53162 6.54219 0.047743 -0.027075 -0.004604
18.97968 8.45519 6.44421 0.034738 0.094308 0.104287
17.03070 6.43090 5.38725 0.067730 0.038329 0.091945
16.87605 7.34979 8.31359 0.029568 0.039575 0.089614
8.54801 10.44264 2.87485 -0.017304 -0.000259 -0.026905
9.36374 10.19670 5.40860 -0.019419 0.035929 0.030292
5.88714 11.21601 2.34409 -0.022926 0.024196 -0.025143
4.09155 11.91604 4.16400 -0.029206 -0.009464 0.015613
17.97396 11.68838 4.88267 0.011761 0.044589 0.124174
18.67517 10.01741 6.86205 0.116967 -0.013850 -0.001320
19.05192 14.30750 4.88678 0.006459 0.015666 0.015450
20.61177 15.35807 6.77784 0.038915 0.056894 -0.054094
11.93305 9.49810 6.10807 -0.000162 -0.007443 -0.067057
10.46744 9.18232 8.64025 0.041513 -0.041441 -0.036355
14.06610 11.11500 5.44089 -0.013501 -0.137287 -0.004407
17.61774 7.41955 6.72153 -0.032790 -0.087385 -0.176985
17.93879 7.72672 9.61276 0.095462 -0.003303 0.058310
18.07865 5.17537 4.82467 -0.039154 0.039612 0.011841
6.20522 9.95342 5.84855 0.000133 0.002654 -0.001136
6.78994 11.54225 5.33375 0.002477 -0.002346 -0.003625
7.78363 10.84981 2.41495 0.013048 -0.009526 0.003910
7.95761 7.46068 5.22768 -0.003281 0.000251 0.000605
9.06421 7.54063 3.83904 -0.001090 -0.000678 0.000717
7.30958 7.58072 3.56967 -0.004380 -0.005518 -0.002791
3.41127 9.22520 2.74024 -0.003097 0.000573 -0.004173
3.74049 8.74708 4.42393 -0.001455 0.002748 0.000100
4.87843 8.30411 3.13727 -0.002368 -0.002147 -0.001149
5.33076 11.67501 1.69419 0.013970 -0.013611 0.024711
3.23960 11.66732 4.55419 0.021777 -0.001847 -0.006895
11.40308 11.16791 4.13520 -0.049676 -0.008283 -0.006875
10.88382 11.94684 6.40312 0.001782 -0.009645 -0.006778
14.31017 8.46511 6.26813 -0.010857 0.129520 -0.088588
13.64068 9.07849 3.99983 -0.097941 -0.100761 0.105125
10.39873 7.43866 6.75020 -0.050832 -0.064282 0.022787
12.53158 7.74235 7.93983 -0.012818 -0.009298 0.010718
9.52110 9.51385 8.46884 -0.013673 0.013845 0.013541
10.95084 9.79330 9.29541 -0.019852 -0.004495 -0.009114
14.87956 11.34276 4.86681 -0.047774 0.076796 -0.043139
14.17377 11.54090 6.35988 -0.053378 0.130101 -0.078655
19.13355 12.81999 8.30848 0.124940 0.039508 0.008029
20.31661 12.43003 7.03426 0.161776 0.096677 0.054901
18.35765 12.52096 4.53043 -0.058933 -0.040248 0.039499
16.44049 11.48182 8.42688 0.160509 0.085348 -0.008861
15.91645 10.83631 6.86444 -0.209937 0.028911 0.163867
15.96322 12.61968 7.10546 0.117676 -0.321216 0.129152
17.73250 16.54067 6.77486 0.001177 0.004948 -0.002200
17.81594 15.64436 8.31033 0.007443 -0.000822 0.001005
16.79161 15.05148 6.98871 0.007794 -0.005539 -0.002797
19.29243 15.05512 4.31763 0.000120 0.014992 -0.032238
20.62066 16.05495 7.44929 0.014118 0.065951 0.038825
19.32278 8.36209 4.99494 0.007707 -0.027231 -0.047137
20.15552 8.05569 7.26941 0.010948 -0.035560 -0.014200
15.77973 5.79454 5.88367 -0.024150 -0.017289 0.003316
16.78628 7.29138 4.19818 -0.004703 0.016858 -0.026221
15.76479 8.33988 8.42107 0.001672 -0.009983 0.002281
16.36144 5.96232 8.49179 -0.004491 -0.023189 -0.005563
18.12887 8.69984 9.84533 -0.009794 -0.081483 -0.017443
18.74856 7.14279 9.81825 -0.073686 0.068647 -0.019924
18.81902 5.40073 4.16477 0.010922 -0.001079 -0.015099
18.36660 4.42192 5.44456 -0.000029 -0.017571 0.003486
-----------------------------------------------------------------------------------
total drift: -0.025722 -0.023527 -0.013619
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.2698554237 eV
energy without entropy= -383.3207471733 energy(sigma->0) = -383.28681934
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.672 1.492 0.013 2.177
2 0.672 1.505 0.017 2.194
3 0.672 1.504 0.017 2.193
4 0.673 1.503 0.013 2.189
5 0.673 1.511 0.017 2.201
6 0.671 1.504 0.017 2.193
7 0.667 0.961 0.335 1.963
8 0.672 0.958 0.318 1.948
9 0.678 0.960 0.266 1.904
10 0.680 0.984 0.237 1.902
11 0.679 0.982 0.235 1.896
12 0.667 0.970 0.341 1.978
13 0.672 0.962 0.320 1.954
14 0.674 0.966 0.275 1.915
15 0.679 0.979 0.234 1.892
16 0.680 0.981 0.238 1.898
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 4.204
20 1.245 2.944 0.010 4.199
21 1.244 2.945 0.010 4.199
22 1.234 2.979 0.004 4.217
23 1.242 2.953 0.010 4.204
24 1.245 2.946 0.011 4.202
25 0.974 2.195 0.006 3.175
26 0.963 2.234 0.014 3.211
27 0.973 2.224 0.015 3.211
28 0.975 2.195 0.006 3.175
29 0.961 2.239 0.014 3.214
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 0.148 0.006 0.000 0.154
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 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.150 0.001 0.000 0.151
45 0.151 0.001 0.000 0.151
46 0.152 0.001 0.000 0.153
47 0.151 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.160 0.004 0.000 0.164
51 0.162 0.004 0.000 0.166
52 0.159 0.002 0.000 0.162
53 0.159 0.002 0.000 0.161
54 0.148 0.006 0.000 0.154
55 0.161 0.002 0.000 0.164
56 0.162 0.002 0.000 0.164
57 0.160 0.002 0.000 0.162
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.162
63 0.152 0.001 0.000 0.153
64 0.153 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.152 0.001 0.000 0.152
67 0.152 0.001 0.000 0.153
68 0.152 0.001 0.000 0.153
69 0.160 0.004 0.000 0.165
70 0.161 0.004 0.000 0.165
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.11 55.79 3.04 91.94
total amount of memory used by VASP MPI-rank0 563025. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7993. 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): 706.210
User time (sec): 636.660
System time (sec): 69.550
Elapsed time (sec): 707.172
Maximum memory used (kb): 1290868.
Average memory used (kb): N/A
Minor page faults: 444710
Major page faults: 0
Voluntary context switches: 12232