./iterations/neb0_image03_iter24_OUTCAR.out output for 43: 3.6A-->1.6A 715(amd-3) Si-CH2H...H2HC-Si two dimer closed (TSS)
Status:
finished
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 02:05:10
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 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
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 0.353 0.550 0.422- 31 1.10 32 1.10 8 1.86 7 1.88
2 0.366 0.441 0.569- 35 1.10 34 1.10 36 1.10 7 1.87
3 0.457 0.535 0.412- 39 1.10 38 1.10 37 1.10 8 1.87
4 0.589 0.332 0.310- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.525 0.374 0.463- 55 1.10 57 1.10 56 1.10 12 1.87
6 0.512 0.233 0.268- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.334 0.517 0.533- 18 1.65 17 1.65 2 1.87 1 1.88
8 0.408 0.593 0.418- 20 1.66 19 1.68 1 1.86 3 1.87
9 0.229 0.501 0.556- 43 1.49 42 1.49 18 1.64 25 1.75
10 0.173 0.418 0.679- 44 1.49 45 1.49 27 1.73 25 1.75
11 0.225 0.352 0.523- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.584 0.366 0.427- 22 1.65 21 1.66 5 1.87 4 1.88
13 0.573 0.243 0.292- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.651 0.486 0.460- 64 1.49 63 1.49 22 1.65 28 1.73
15 0.642 0.595 0.598- 66 1.49 65 1.49 30 1.72 28 1.76
16 0.611 0.621 0.408- 68 1.49 67 1.50 29 1.72 28 1.75
17 0.337 0.577 0.609- 33 0.98 7 1.65
18 0.281 0.495 0.525- 9 1.64 7 1.65
19 0.410 0.637 0.513- 40 0.97 8 1.68
20 0.409 0.644 0.330- 41 0.97 8 1.66
21 0.613 0.317 0.495- 54 0.98 12 1.66
22 0.607 0.441 0.432- 14 1.65 12 1.65
23 0.588 0.205 0.386- 61 0.97 13 1.68
24 0.603 0.206 0.212- 62 0.97 13 1.67
25 0.209 0.422 0.587- 9 1.75 10 1.75 11 1.76
26 0.226 0.365 0.410- 48 1.02 49 1.02 11 1.72
27 0.126 0.466 0.672- 50 1.02 51 1.02 10 1.73
28 0.635 0.567 0.487- 14 1.73 16 1.75 15 1.76
29 0.622 0.601 0.299- 70 1.02 69 1.02 16 1.72
30 0.694 0.614 0.634- 71 1.02 72 1.02 15 1.72
31 0.353 0.510 0.372- 1 1.10
32 0.328 0.587 0.400- 1 1.10
33 0.361 0.610 0.595- 17 0.98
34 0.362 0.400 0.520- 2 1.10
35 0.353 0.423 0.633- 2 1.10
36 0.401 0.452 0.577- 2 1.10
37 0.489 0.562 0.411- 3 1.10
38 0.456 0.504 0.351- 3 1.10
39 0.458 0.501 0.469- 3 1.10
40 0.435 0.666 0.523- 19 0.97
41 0.437 0.652 0.301- 20 0.97
42 0.223 0.547 0.634- 9 1.49
43 0.203 0.527 0.478- 9 1.49
44 0.160 0.346 0.687- 10 1.49
45 0.196 0.442 0.761- 10 1.49
46 0.271 0.330 0.548- 11 1.49
47 0.191 0.299 0.544- 11 1.49
48 0.252 0.389 0.382- 26 1.02
49 0.197 0.375 0.376- 26 1.02
50 0.125 0.514 0.696- 27 1.02
51 0.103 0.460 0.622- 27 1.02
52 0.570 0.364 0.264- 4 1.10
53 0.624 0.338 0.290- 4 1.10
54 0.611 0.270 0.477- 21 0.98
55 0.506 0.407 0.419- 5 1.10
56 0.524 0.396 0.531- 5 1.10
57 0.508 0.326 0.466- 5 1.10
58 0.503 0.180 0.264- 6 1.10
59 0.503 0.257 0.205- 6 1.10
60 0.492 0.256 0.321- 6 1.10
61 0.591 0.156 0.384- 23 0.97
62 0.590 0.202 0.153- 24 0.97
63 0.673 0.457 0.541- 14 1.49
64 0.682 0.485 0.384- 14 1.49
65 0.614 0.657 0.604- 15 1.49
66 0.625 0.542 0.659- 15 1.49
67 0.561 0.620 0.416- 16 1.50
68 0.628 0.689 0.426- 16 1.49
69 0.606 0.563 0.269- 29 1.02
70 0.654 0.605 0.275- 29 1.02
71 0.716 0.577 0.652- 30 1.02
72 0.711 0.653 0.607- 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)
0.352986880 0.550222620 0.422171670
0.365559180 0.441224380 0.568675020
0.457218390 0.534941350 0.411657180
0.589008990 0.332405800 0.309705260
0.525020480 0.374486130 0.463364870
0.512134860 0.232708970 0.268170120
0.333950210 0.517215020 0.533258770
0.408173750 0.592511740 0.417929870
0.228708640 0.500856030 0.555864250
0.173002560 0.417863040 0.679122930
0.224603050 0.352147130 0.523324360
0.584268600 0.365893710 0.426743440
0.573022940 0.243341350 0.291697530
0.650609690 0.485792950 0.460351720
0.641540550 0.594562910 0.597709500
0.611133490 0.620537710 0.408403700
0.337208500 0.577498790 0.608518360
0.280999200 0.495333170 0.525225030
0.409842580 0.636708220 0.513186750
0.408500430 0.643527550 0.330238100
0.612977430 0.316901940 0.494732540
0.606837700 0.440974740 0.431691390
0.588147830 0.204731830 0.386081450
0.602696590 0.206233320 0.211893240
0.209050670 0.422139870 0.587316800
0.225823660 0.364694930 0.409772280
0.125502460 0.466213430 0.672038760
0.635071320 0.566848300 0.487426880
0.622324780 0.601138820 0.298901810
0.694363420 0.614421910 0.634407250
0.352559520 0.509775820 0.372154780
0.327997340 0.587292570 0.400184210
0.360958780 0.609641750 0.595415920
0.362228660 0.400230650 0.520177140
0.352909230 0.423150990 0.633185930
0.401279240 0.452199480 0.576915230
0.489041060 0.562494120 0.411000380
0.455794600 0.504275780 0.350751960
0.458104940 0.500819620 0.469137970
0.435025130 0.666156760 0.523375010
0.436840090 0.652096200 0.301405390
0.222924700 0.546502160 0.633886550
0.203187650 0.527421830 0.478154800
0.160137480 0.346153440 0.687338200
0.196058280 0.442183880 0.760998550
0.270526420 0.330416790 0.548189110
0.191480620 0.298713350 0.543650200
0.252290390 0.388516740 0.381763030
0.197340190 0.375244530 0.375704500
0.125316260 0.513805170 0.695722680
0.102816710 0.460201050 0.622278510
0.569598030 0.364210490 0.263782160
0.624339060 0.337573930 0.290124910
0.611329100 0.269744430 0.477212670
0.505996280 0.407444480 0.418660260
0.523743150 0.396083290 0.530805990
0.508200770 0.325615960 0.465694890
0.502883160 0.179574170 0.263581680
0.502843810 0.256852880 0.204819750
0.491748120 0.255563020 0.321001030
0.591094760 0.156408190 0.383747800
0.589552480 0.202350770 0.153054050
0.672644470 0.457076260 0.541041300
0.682300590 0.485438910 0.383671520
0.614041330 0.656610600 0.604219850
0.625183290 0.541527460 0.659266290
0.561376650 0.619890340 0.416026090
0.628166140 0.689379270 0.426286630
0.605787790 0.562912770 0.268624830
0.653843590 0.604846600 0.274536120
0.715734450 0.577177840 0.651941700
0.711318800 0.653474370 0.607015840
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)
0.35298688 0.55022262 0.42217167
0.36555918 0.44122438 0.56867502
0.45721839 0.53494135 0.41165718
0.58900899 0.33240580 0.30970526
0.52502048 0.37448613 0.46336487
0.51213486 0.23270897 0.26817012
0.33395021 0.51721502 0.53325877
0.40817375 0.59251174 0.41792987
0.22870864 0.50085603 0.55586425
0.17300256 0.41786304 0.67912293
0.22460305 0.35214713 0.52332436
0.58426860 0.36589371 0.42674344
0.57302294 0.24334135 0.29169753
0.65060969 0.48579295 0.46035172
0.64154055 0.59456291 0.59770950
0.61113349 0.62053771 0.40840370
0.33720850 0.57749879 0.60851836
0.28099920 0.49533317 0.52522503
0.40984258 0.63670822 0.51318675
0.40850043 0.64352755 0.33023810
0.61297743 0.31690194 0.49473254
0.60683770 0.44097474 0.43169139
0.58814783 0.20473183 0.38608145
0.60269659 0.20623332 0.21189324
0.20905067 0.42213987 0.58731680
0.22582366 0.36469493 0.40977228
0.12550246 0.46621343 0.67203876
0.63507132 0.56684830 0.48742688
0.62232478 0.60113882 0.29890181
0.69436342 0.61442191 0.63440725
0.35255952 0.50977582 0.37215478
0.32799734 0.58729257 0.40018421
0.36095878 0.60964175 0.59541592
0.36222866 0.40023065 0.52017714
0.35290923 0.42315099 0.63318593
0.40127924 0.45219948 0.57691523
0.48904106 0.56249412 0.41100038
0.45579460 0.50427578 0.35075196
0.45810494 0.50081962 0.46913797
0.43502513 0.66615676 0.52337501
0.43684009 0.65209620 0.30140539
0.22292470 0.54650216 0.63388655
0.20318765 0.52742183 0.47815480
0.16013748 0.34615344 0.68733820
0.19605828 0.44218388 0.76099855
0.27052642 0.33041679 0.54818911
0.19148062 0.29871335 0.54365020
0.25229039 0.38851674 0.38176303
0.19734019 0.37524453 0.37570450
0.12531626 0.51380517 0.69572268
0.10281671 0.46020105 0.62227851
0.56959803 0.36421049 0.26378216
0.62433906 0.33757393 0.29012491
0.61132910 0.26974443 0.47721267
0.50599628 0.40744448 0.41866026
0.52374315 0.39608329 0.53080599
0.50820077 0.32561596 0.46569489
0.50288316 0.17957417 0.26358168
0.50284381 0.25685288 0.20481975
0.49174812 0.25556302 0.32100103
0.59109476 0.15640819 0.38374780
0.58955248 0.20235077 0.15305405
0.67264447 0.45707626 0.54104130
0.68230059 0.48543891 0.38367152
0.61404133 0.65661060 0.60421985
0.62518329 0.54152746 0.65926629
0.56137665 0.61989034 0.41602609
0.62816614 0.68937927 0.42628663
0.60578779 0.56291277 0.26862483
0.65384359 0.60484660 0.27453612
0.71573445 0.57717784 0.65194170
0.71131880 0.65347437 0.60701584
position of ions in cartesian coordinates (Angst):
10.58960640 11.00445240 6.33257505
10.96677540 8.82448760 8.53012530
13.71655170 10.69882700 6.17485770
17.67026970 6.64811600 4.64557890
15.75061440 7.48972260 6.95047305
15.36404580 4.65417940 4.02255180
10.01850630 10.34430040 7.99888155
12.24521250 11.85023480 6.26894805
6.86125920 10.01712060 8.33796375
5.19007680 8.35726080 10.18684395
6.73809150 7.04294260 7.84986540
17.52805800 7.31787420 6.40115160
17.19068820 4.86682700 4.37546295
19.51829070 9.71585900 6.90527580
19.24621650 11.89125820 8.96564250
18.33400470 12.41075420 6.12605550
10.11625500 11.54997580 9.12777540
8.42997600 9.90666340 7.87837545
12.29527740 12.73416440 7.69780125
12.25501290 12.87055100 4.95357150
18.38932290 6.33803880 7.42098810
18.20513100 8.81949480 6.47537085
17.64443490 4.09463660 5.79122175
18.08089770 4.12466640 3.17839860
6.27152010 8.44279740 8.80975200
6.77470980 7.29389860 6.14658420
3.76507380 9.32426860 10.08058140
19.05213960 11.33696600 7.31140320
18.66974340 12.02277640 4.48352715
20.83090260 12.28843820 9.51610875
10.57678560 10.19551640 5.58232170
9.83992020 11.74585140 6.00276315
10.82876340 12.19283500 8.93123880
10.86685980 8.00461300 7.80265710
10.58727690 8.46301980 9.49778895
12.03837720 9.04398960 8.65372845
14.67123180 11.24988240 6.16500570
13.67383800 10.08551560 5.26127940
13.74314820 10.01639240 7.03706955
13.05075390 13.32313520 7.85062515
13.10520270 13.04192400 4.52108085
6.68774100 10.93004320 9.50829825
6.09562950 10.54843660 7.17232200
4.80412440 6.92306880 10.31007300
5.88174840 8.84367760 11.41497825
8.11579260 6.60833580 8.22283665
5.74441860 5.97426700 8.15475300
7.56871170 7.77033480 5.72644545
5.92020570 7.50489060 5.63556750
3.75948780 10.27610340 10.43584020
3.08450130 9.20402100 9.33417765
17.08794090 7.28420980 3.95673240
18.73017180 6.75147860 4.35187365
18.33987300 5.39488860 7.15819005
15.17988840 8.14888960 6.27990390
15.71229450 7.92166580 7.96208985
15.24602310 6.51231920 6.98542335
15.08649480 3.59148340 3.95372520
15.08531430 5.13705760 3.07229625
14.75244360 5.11126040 4.81501545
17.73284280 3.12816380 5.75621700
17.68657440 4.04701540 2.29581075
20.17933410 9.14152520 8.11561950
20.46901770 9.70877820 5.75507280
18.42123990 13.13221200 9.06329775
18.75549870 10.83054920 9.88899435
16.84129950 12.39780680 6.24039135
18.84498420 13.78758540 6.39429945
18.17363370 11.25825540 4.02937245
19.61530770 12.09693200 4.11804180
21.47203350 11.54355680 9.77912550
21.33956400 13.06948740 9.10523760
--------------------------------------------------------------------------------------------------------
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 1508470. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7992. kBytes
fftplans : 324100. kBytes
grid : 807441. kBytes
one-center: 221. kBytes
wavefun : 338716. 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 4256 (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 : 306
total energy-change (2. order) : 0.1618506E+04 (-0.4227585E+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 = 14650.83348171
-Hartree energ DENC = -20169.12935903
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.69036976
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.02692329
eigenvalues EBANDS = -932.71183998
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1618.50568136 eV
energy without entropy = 1618.53260465 energy(sigma->0) = 1618.51465579
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.1320870E+04 (-0.1243627E+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 = 14650.83348171
-Hartree energ DENC = -20169.12935903
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.69036976
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05064329
eigenvalues EBANDS = -2253.65951060
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 297.63557733 eV
energy without entropy = 297.58493403 energy(sigma->0) = 297.61869623
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) :-0.6603722E+03 (-0.6572416E+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 = 14650.83348171
-Hartree energ DENC = -20169.12935903
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.69036976
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02268535
eigenvalues EBANDS = -2914.00378844
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -362.73665845 eV
energy without entropy = -362.75934381 energy(sigma->0) = -362.74422024
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.7091593E+02 (-0.7065839E+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 = 14650.83348171
-Hartree energ DENC = -20169.12935903
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.69036976
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03037785
eigenvalues EBANDS = -2984.92741209
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.65258961 eV
energy without entropy = -433.68296746 energy(sigma->0) = -433.66271556
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.1508887E+01 (-0.1506741E+01)
number of electron 183.9999963 magnetization
augmentation part 8.2958729 magnetization
Broyden mixing:
rms(total) = 0.42669E+01 rms(broyden)= 0.42644E+01
rms(prec ) = 0.44272E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.83348171
-Hartree energ DENC = -20169.12935903
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.69036976
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03055499
eigenvalues EBANDS = -2986.43647606
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.16147644 eV
energy without entropy = -435.19203143 energy(sigma->0) = -435.17166144
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.4605781E+02 (-0.1507343E+02)
number of electron 183.9999964 magnetization
augmentation part 6.3955613 magnetization
Broyden mixing:
rms(total) = 0.20828E+01 rms(broyden)= 0.20821E+01
rms(prec ) = 0.21207E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1489
1.1489
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.83348171
-Hartree energ DENC = -20595.96350517
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.04082347
PAW double counting = 10128.49016088 -9983.01110936
entropy T*S EENTRO = 0.04315212
eigenvalues EBANDS = -2533.77837426
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.10366502 eV
energy without entropy = -389.14681714 energy(sigma->0) = -389.11804906
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.3505235E+01 (-0.1240202E+01)
number of electron 183.9999963 magnetization
augmentation part 6.1019899 magnetization
Broyden mixing:
rms(total) = 0.10434E+01 rms(broyden)= 0.10432E+01
rms(prec ) = 0.10687E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2878
1.2878 1.2878
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.83348171
-Hartree energ DENC = -20735.91747762
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.24429000
PAW double counting = 15032.40069786 -14887.63821257
entropy T*S EENTRO = 0.04474310
eigenvalues EBANDS = -2397.80765775
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.59842968 eV
energy without entropy = -385.64317278 energy(sigma->0) = -385.61334404
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.1438283E+01 (-0.2727595E+00)
number of electron 183.9999963 magnetization
augmentation part 6.1982179 magnetization
Broyden mixing:
rms(total) = 0.43400E+00 rms(broyden)= 0.43392E+00
rms(prec ) = 0.45264E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4617
2.2457 1.0697 1.0697
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.83348171
-Hartree energ DENC = -20806.48426041
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.23995569
PAW double counting = 17258.41793345 -17113.86456089
entropy T*S EENTRO = 0.02736196
eigenvalues EBANDS = -2329.57176417
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.16014708 eV
energy without entropy = -384.18750904 energy(sigma->0) = -384.16926773
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.5585588E+00 (-0.8493860E-01)
number of electron 183.9999963 magnetization
augmentation part 6.1703590 magnetization
Broyden mixing:
rms(total) = 0.11499E+00 rms(broyden)= 0.11481E+00
rms(prec ) = 0.13545E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3456
2.2942 1.1339 0.9771 0.9771
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.83348171
-Hartree energ DENC = -20885.66857072
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.35687847
PAW double counting = 18909.99022802 -18765.73291996
entropy T*S EENTRO = 0.02613241
eigenvalues EBANDS = -2253.64852383
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.60158830 eV
energy without entropy = -383.62772071 energy(sigma->0) = -383.61029910
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.6389196E-01 (-0.3397464E-01)
number of electron 183.9999964 magnetization
augmentation part 6.1593792 magnetization
Broyden mixing:
rms(total) = 0.85228E-01 rms(broyden)= 0.85025E-01
rms(prec ) = 0.10090E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2408
2.2606 1.3247 1.0135 1.0135 0.5915
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.83348171
-Hartree energ DENC = -20904.84615849
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.94704991
PAW double counting = 19015.40191059 -18871.11548999
entropy T*S EENTRO = 0.03628216
eigenvalues EBANDS = -2235.03647781
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53769633 eV
energy without entropy = -383.57397849 energy(sigma->0) = -383.54979039
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.2952591E-01 (-0.3556862E-02)
number of electron 183.9999964 magnetization
augmentation part 6.1560561 magnetization
Broyden mixing:
rms(total) = 0.61885E-01 rms(broyden)= 0.61867E-01
rms(prec ) = 0.76744E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2991
2.1835 1.6753 1.1451 1.1451 0.8229 0.8229
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.83348171
-Hartree energ DENC = -20916.03417029
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.17454179
PAW double counting = 19013.44833805 -18869.11736330
entropy T*S EENTRO = 0.04333645
eigenvalues EBANDS = -2224.09804044
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50817043 eV
energy without entropy = -383.55150688 energy(sigma->0) = -383.52261591
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) : 0.8732106E-02 (-0.2167117E-01)
number of electron 183.9999963 magnetization
augmentation part 6.1548005 magnetization
Broyden mixing:
rms(total) = 0.99883E-01 rms(broyden)= 0.99558E-01
rms(prec ) = 0.11490E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2972
2.3621 2.3621 1.1397 1.1397 0.9358 0.5704 0.5704
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.83348171
-Hartree energ DENC = -20935.41466515
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.54607318
PAW double counting = 19006.02429854 -18861.62957798
entropy T*S EENTRO = 0.04387505
eigenvalues EBANDS = -2205.14462926
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49943832 eV
energy without entropy = -383.54331337 energy(sigma->0) = -383.51406334
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.1613180E-01 (-0.2709013E-01)
number of electron 183.9999963 magnetization
augmentation part 6.1552030 magnetization
Broyden mixing:
rms(total) = 0.66379E-01 rms(broyden)= 0.65903E-01
rms(prec ) = 0.75153E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1860
2.3560 2.3560 1.1698 1.1698 1.0254 0.5382 0.5382 0.3348
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.83348171
-Hartree energ DENC = -20947.21062415
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.74342130
PAW double counting = 18987.48687826 -18843.04948026
entropy T*S EENTRO = 0.04145188
eigenvalues EBANDS = -2193.57014085
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48330652 eV
energy without entropy = -383.52475840 energy(sigma->0) = -383.49712382
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) : 0.4186912E-02 (-0.4439050E-02)
number of electron 183.9999964 magnetization
augmentation part 6.1536717 magnetization
Broyden mixing:
rms(total) = 0.29609E-01 rms(broyden)= 0.29373E-01
rms(prec ) = 0.38776E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2017
2.6414 2.6414 1.0511 1.0511 1.0295 1.0295 0.4941 0.4941 0.3834
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.83348171
-Hartree energ DENC = -20950.67336874
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.80919390
PAW double counting = 18991.62383175 -18847.18491998
entropy T*S EENTRO = 0.04198947
eigenvalues EBANDS = -2190.17103332
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47911961 eV
energy without entropy = -383.52110908 energy(sigma->0) = -383.49311610
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.5375979E-02 (-0.4332617E-02)
number of electron 183.9999963 magnetization
augmentation part 6.1511157 magnetization
Broyden mixing:
rms(total) = 0.45870E-01 rms(broyden)= 0.45760E-01
rms(prec ) = 0.52421E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2202
3.0123 2.6312 1.1387 1.1387 1.0553 1.0553 0.8734 0.4936 0.4936 0.3098
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.83348171
-Hartree energ DENC = -20959.79281333
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.94220766
PAW double counting = 18973.41639795 -18828.96063361
entropy T*S EENTRO = 0.04032538
eigenvalues EBANDS = -2181.20516694
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48449559 eV
energy without entropy = -383.52482097 energy(sigma->0) = -383.49793739
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.5004869E-02 (-0.2065189E-02)
number of electron 183.9999963 magnetization
augmentation part 6.1498302 magnetization
Broyden mixing:
rms(total) = 0.19216E-01 rms(broyden)= 0.19127E-01
rms(prec ) = 0.24256E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2567
3.3665 2.4997 1.2811 1.2811 1.0784 1.0784 1.0838 0.8684 0.4869 0.4869
0.3126
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.83348171
-Hartree energ DENC = -20968.10115659
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.03461033
PAW double counting = 18953.62086339 -18809.15437001
entropy T*S EENTRO = 0.03981121
eigenvalues EBANDS = -2173.00444609
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48950046 eV
energy without entropy = -383.52931167 energy(sigma->0) = -383.50277086
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1207703E-01 (-0.8997231E-03)
number of electron 183.9999964 magnetization
augmentation part 6.1492181 magnetization
Broyden mixing:
rms(total) = 0.16984E-01 rms(broyden)= 0.16849E-01
rms(prec ) = 0.20136E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2818
3.6558 2.5018 1.5334 1.5334 1.0886 1.0886 0.9656 0.8654 0.8654 0.4853
0.4853 0.3132
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.83348171
-Hartree energ DENC = -20974.96125487
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10028635
PAW double counting = 18945.82836047 -18801.36089988
entropy T*S EENTRO = 0.04068712
eigenvalues EBANDS = -2166.22394398
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50157749 eV
energy without entropy = -383.54226461 energy(sigma->0) = -383.51513986
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.1021784E-01 (-0.1536516E-03)
number of electron 183.9999964 magnetization
augmentation part 6.1494745 magnetization
Broyden mixing:
rms(total) = 0.14404E-01 rms(broyden)= 0.14399E-01
rms(prec ) = 0.16583E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3572
4.4541 2.4309 2.0443 1.2462 1.2462 1.0998 1.0998 0.9918 0.9918 0.7495
0.4877 0.4877 0.3130
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.83348171
-Hartree energ DENC = -20979.76493949
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12252653
PAW double counting = 18938.33835116 -18793.86935626
entropy T*S EENTRO = 0.04050109
eigenvalues EBANDS = -2161.45406566
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51179532 eV
energy without entropy = -383.55229641 energy(sigma->0) = -383.52529569
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.7332531E-02 (-0.8127937E-04)
number of electron 183.9999964 magnetization
augmentation part 6.1493825 magnetization
Broyden mixing:
rms(total) = 0.12907E-01 rms(broyden)= 0.12906E-01
rms(prec ) = 0.14598E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4766
5.5004 2.4777 2.4777 1.5319 1.5319 1.1438 1.0159 1.0159 0.9292 0.9292
0.8321 0.4869 0.4869 0.3130
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.83348171
-Hartree energ DENC = -20983.59024335
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14646143
PAW double counting = 18936.36261303 -18791.89106172
entropy T*S EENTRO = 0.04048711
eigenvalues EBANDS = -2157.66257167
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51912785 eV
energy without entropy = -383.55961497 energy(sigma->0) = -383.53262356
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) :-0.9291429E-02 (-0.2316071E-03)
number of electron 183.9999964 magnetization
augmentation part 6.1487730 magnetization
Broyden mixing:
rms(total) = 0.60909E-02 rms(broyden)= 0.59855E-02
rms(prec ) = 0.68730E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5051
6.0401 2.7901 2.4129 1.5639 1.5639 1.2788 0.9884 0.9884 1.0358 1.0358
0.7962 0.7962 0.4868 0.4868 0.3130
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.83348171
-Hartree energ DENC = -20986.34235735
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15013752
PAW double counting = 18940.23775514 -18795.76607794
entropy T*S EENTRO = 0.03941995
eigenvalues EBANDS = -2154.92248390
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52841928 eV
energy without entropy = -383.56783923 energy(sigma->0) = -383.54155927
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.3833611E-02 (-0.3301129E-04)
number of electron 183.9999964 magnetization
augmentation part 6.1489908 magnetization
Broyden mixing:
rms(total) = 0.36422E-02 rms(broyden)= 0.36415E-02
rms(prec ) = 0.41648E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5143
6.4438 2.8786 2.4640 1.6464 1.6464 1.0931 1.0931 1.1525 1.1036 1.1036
0.7933 0.7933 0.7299 0.4868 0.4868 0.3130
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.83348171
-Hartree energ DENC = -20986.87133841
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14240301
PAW double counting = 18941.10661185 -18796.63416866
entropy T*S EENTRO = 0.03955053
eigenvalues EBANDS = -2154.39049851
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53225289 eV
energy without entropy = -383.57180343 energy(sigma->0) = -383.54543641
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.2084882E-02 (-0.1130491E-04)
number of electron 183.9999964 magnetization
augmentation part 6.1490736 magnetization
Broyden mixing:
rms(total) = 0.30102E-02 rms(broyden)= 0.30097E-02
rms(prec ) = 0.35184E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5612
6.8734 3.2407 2.3211 1.6688 1.6688 1.5520 1.0644 1.0644 1.1444 1.1444
0.9294 0.9294 0.8265 0.8265 0.4868 0.4868 0.3130
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.83348171
-Hartree energ DENC = -20987.20099525
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14105986
PAW double counting = 18942.09189125 -18797.61921527
entropy T*S EENTRO = 0.03951039
eigenvalues EBANDS = -2154.06177607
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53433778 eV
energy without entropy = -383.57384817 energy(sigma->0) = -383.54750791
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.3056366E-02 (-0.1993993E-04)
number of electron 183.9999964 magnetization
augmentation part 6.1490280 magnetization
Broyden mixing:
rms(total) = 0.32809E-02 rms(broyden)= 0.32572E-02
rms(prec ) = 0.36949E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5936
7.4924 3.5347 2.2052 2.2052 1.3146 1.3146 1.3843 1.3843 1.1255 1.1255
0.9281 0.9281 0.4868 0.4868 0.9252 0.7652 0.7652 0.3130
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.83348171
-Hartree energ DENC = -20987.43280101
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13510127
PAW double counting = 18944.04444479 -18799.57145984
entropy T*S EENTRO = 0.03983298
eigenvalues EBANDS = -2153.82769964
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53739414 eV
energy without entropy = -383.57722712 energy(sigma->0) = -383.55067180
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.1181251E-02 (-0.8298962E-05)
number of electron 183.9999964 magnetization
augmentation part 6.1488895 magnetization
Broyden mixing:
rms(total) = 0.86765E-03 rms(broyden)= 0.85698E-03
rms(prec ) = 0.10463E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5892
7.6401 3.8310 2.2401 2.2401 1.4872 1.4872 1.1329 1.1329 1.1911 1.1911
0.9207 0.9207 0.9880 0.9880 0.4868 0.4868 0.7588 0.7588 0.3130
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.83348171
-Hartree energ DENC = -20987.61073184
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13428721
PAW double counting = 18944.54023233 -18800.06719528
entropy T*S EENTRO = 0.03963936
eigenvalues EBANDS = -2153.64999446
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53857539 eV
energy without entropy = -383.57821475 energy(sigma->0) = -383.55178851
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 268
total energy-change (2. order) :-0.6470456E-03 (-0.2561679E-05)
number of electron 183.9999964 magnetization
augmentation part 6.1488563 magnetization
Broyden mixing:
rms(total) = 0.56577E-03 rms(broyden)= 0.56260E-03
rms(prec ) = 0.70299E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6568
8.1191 4.3086 2.4181 2.4181 1.6887 1.6887 1.2495 1.2495 1.1725 1.1725
1.0241 1.0241 0.9870 0.9264 0.9264 0.4868 0.4868 0.3130 0.7376 0.7376
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.83348171
-Hartree energ DENC = -20987.62931198
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13302663
PAW double counting = 18944.68661330 -18800.21365836
entropy T*S EENTRO = 0.03960977
eigenvalues EBANDS = -2153.63068911
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53922244 eV
energy without entropy = -383.57883221 energy(sigma->0) = -383.55242570
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 260
total energy-change (2. order) :-0.5640026E-03 (-0.2773858E-05)
number of electron 183.9999964 magnetization
augmentation part 6.1489095 magnetization
Broyden mixing:
rms(total) = 0.46836E-03 rms(broyden)= 0.46749E-03
rms(prec ) = 0.54123E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6973
8.3776 4.9259 2.6188 2.6188 1.7236 1.7236 1.3134 1.3134 1.0927 1.0927
1.2097 0.4868 0.4868 0.3130 1.0121 1.0121 0.9602 0.9602 0.8974 0.7526
0.7526
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.83348171
-Hartree energ DENC = -20987.64103897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13154703
PAW double counting = 18944.21813359 -18799.74504345
entropy T*S EENTRO = 0.03962611
eigenvalues EBANDS = -2153.61819804
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53978644 eV
energy without entropy = -383.57941255 energy(sigma->0) = -383.55299514
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2404718E-03 (-0.7824745E-06)
number of electron 183.9999964 magnetization
augmentation part 6.1488891 magnetization
Broyden mixing:
rms(total) = 0.27848E-03 rms(broyden)= 0.27817E-03
rms(prec ) = 0.32605E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7055
8.6086 5.1715 2.6902 2.5896 1.8979 1.8979 1.1643 1.1643 1.2971 1.2971
0.3130 0.4868 0.4868 1.0185 1.0185 1.1194 1.0067 1.0067 0.9013 0.9013
0.7419 0.7419
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.83348171
-Hartree energ DENC = -20987.65276366
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13186699
PAW double counting = 18943.98796865 -18799.51496111
entropy T*S EENTRO = 0.03961087
eigenvalues EBANDS = -2153.60693595
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54002691 eV
energy without entropy = -383.57963778 energy(sigma->0) = -383.55323054
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.8113978E-04 (-0.5313549E-06)
number of electron 183.9999964 magnetization
augmentation part 6.1488436 magnetization
Broyden mixing:
rms(total) = 0.25879E-03 rms(broyden)= 0.25850E-03
rms(prec ) = 0.29345E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7031
8.6076 5.3857 2.8681 2.5853 1.8301 1.8301 1.4036 1.4036 1.1331 1.1331
0.3130 0.4868 0.4868 1.2699 1.0161 1.0161 1.0920 1.0920 0.9166 0.9166
0.8845 0.7501 0.7501
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.83348171
-Hartree energ DENC = -20987.65571797
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13188620
PAW double counting = 18943.92181178 -18799.44887972
entropy T*S EENTRO = 0.03960755
eigenvalues EBANDS = -2153.60400320
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54010805 eV
energy without entropy = -383.57971560 energy(sigma->0) = -383.55331057
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 196
total energy-change (2. order) :-0.6192377E-04 (-0.2168473E-06)
number of electron 183.9999964 magnetization
augmentation part 6.1488478 magnetization
Broyden mixing:
rms(total) = 0.14674E-03 rms(broyden)= 0.14645E-03
rms(prec ) = 0.17515E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7255
8.7900 5.6665 3.1241 2.4950 1.8645 1.7608 1.7608 1.4371 1.4371 1.1192
1.1192 0.3130 0.4868 0.4868 1.0098 1.0098 1.0519 1.0519 1.0313 1.0313
0.9333 0.9333 0.7487 0.7487
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.83348171
-Hartree energ DENC = -20987.64773160
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13165101
PAW double counting = 18943.72448358 -18799.25150136
entropy T*S EENTRO = 0.03960882
eigenvalues EBANDS = -2153.61186773
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54016998 eV
energy without entropy = -383.57977880 energy(sigma->0) = -383.55337292
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.4747925E-04 (-0.2130123E-06)
number of electron 183.9999964 magnetization
augmentation part 6.1488631 magnetization
Broyden mixing:
rms(total) = 0.15933E-03 rms(broyden)= 0.15901E-03
rms(prec ) = 0.17524E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7494
8.8625 5.9206 3.5357 2.5162 2.3786 1.7142 1.7142 1.3005 1.3005 1.1378
1.1378 0.3130 0.4868 0.4868 1.2363 1.1819 1.1819 1.0349 1.0349 0.9577
0.9577 0.9573 0.8907 0.7484 0.7484
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.83348171
-Hartree energ DENC = -20987.64647763
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13159203
PAW double counting = 18943.66890048 -18799.19593067
entropy T*S EENTRO = 0.03961478
eigenvalues EBANDS = -2153.61310375
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54021746 eV
energy without entropy = -383.57983224 energy(sigma->0) = -383.55342238
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.1942046E-04 (-0.1008892E-06)
number of electron 183.9999964 magnetization
augmentation part 6.1488623 magnetization
Broyden mixing:
rms(total) = 0.73520E-04 rms(broyden)= 0.73162E-04
rms(prec ) = 0.83531E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7665
8.9113 6.0966 3.8003 2.4852 2.4852 1.7921 1.7921 1.4497 1.4497 1.1258
1.1258 1.2797 1.2797 0.3130 0.4868 0.4868 1.0104 1.0104 1.1394 1.0827
1.0827 0.9332 0.9332 0.8806 0.7480 0.7480
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.83348171
-Hartree energ DENC = -20987.64736379
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13170040
PAW double counting = 18943.62246188 -18799.14952653
entropy T*S EENTRO = 0.03960641
eigenvalues EBANDS = -2153.61230255
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54023688 eV
energy without entropy = -383.57984329 energy(sigma->0) = -383.55343901
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.1182506E-04 (-0.5262123E-07)
number of electron 183.9999964 magnetization
augmentation part 6.1488597 magnetization
Broyden mixing:
rms(total) = 0.81487E-04 rms(broyden)= 0.81397E-04
rms(prec ) = 0.88144E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7884
8.9947 6.4211 4.3838 2.6196 2.6196 1.6191 1.6191 1.6960 1.6960 1.2427
1.2427 1.1115 1.1115 0.3130 0.4868 0.4868 1.2842 1.0196 1.0196 1.0332
1.0332 0.9514 0.9514 0.9168 0.9168 0.7486 0.7486
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.83348171
-Hartree energ DENC = -20987.64597763
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13172968
PAW double counting = 18943.71062115 -18799.23768194
entropy T*S EENTRO = 0.03960246
eigenvalues EBANDS = -2153.61372973
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54024870 eV
energy without entropy = -383.57985117 energy(sigma->0) = -383.55344952
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.5109492E-05 (-0.3034744E-07)
number of electron 183.9999964 magnetization
augmentation part 6.1488597 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.83348171
-Hartree energ DENC = -20987.64473100
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13167233
PAW double counting = 18943.72327379 -18799.25031289
entropy T*S EENTRO = 0.03960542
eigenvalues EBANDS = -2153.61494877
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54025381 eV
energy without entropy = -383.57985924 energy(sigma->0) = -383.55345562
--------------------------------------------------------------------------------------------------------
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 -57.6061 2 -57.5295 3 -57.9155 4 -57.7046 5 -57.6243
6 -58.0316 7 -93.1765 8 -93.4744 9 -93.2776 10 -92.9942
11 -92.9517 12 -93.2432 13 -93.6006 14 -93.2895 15 -93.0186
16 -93.1652 17 -79.4788 18 -79.9124 19 -80.4080 20 -80.1646
21 -79.5623 22 -79.9249 23 -80.5156 24 -80.2996 25 -72.1599
26 -72.3459 27 -72.4852 28 -72.1465 29 -72.6418 30 -72.3798
31 -41.7102 32 -41.6299 33 -43.5394 34 -41.3405 35 -41.2875
36 -41.3702 37 -41.7098 38 -41.7452 39 -41.6849 40 -44.7604
41 -44.5965 42 -40.0361 43 -39.9342 44 -40.0006 45 -39.9914
46 -39.9069 47 -39.9870 48 -43.0632 49 -43.0712 50 -43.1861
51 -43.1937 52 -41.8305 53 -41.7336 54 -43.6302 55 -41.4587
56 -41.4019 57 -41.4718 58 -41.8184 59 -41.8692 60 -41.8016
61 -44.8223 62 -44.7270 63 -40.0560 64 -40.0155 65 -40.0909
66 -40.0541 67 -40.1285 68 -40.1433 69 -43.3336 70 -43.3352
71 -43.1049 72 -43.1057
E-fermi : -5.3347 XC(G=0): -1.0403 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0761 2.00000
2 -24.9221 2.00000
3 -24.5133 2.00000
4 -24.4196 2.00000
5 -24.2620 2.00000
6 -24.2083 2.00000
7 -23.7330 2.00000
8 -23.6857 2.00000
9 -20.8271 2.00000
10 -20.6716 2.00000
11 -20.5372 2.00000
12 -20.4875 2.00000
13 -19.7954 2.00000
14 -19.7203 2.00000
15 -17.3296 2.00000
16 -17.2245 2.00000
17 -16.8383 2.00000
18 -16.7372 2.00000
19 -16.4367 2.00000
20 -16.3493 2.00000
21 -13.7460 2.00000
22 -13.7329 2.00000
23 -13.4656 2.00000
24 -13.3330 2.00000
25 -13.0138 2.00000
26 -12.9627 2.00000
27 -12.5494 2.00000
28 -12.4170 2.00000
29 -12.4087 2.00000
30 -12.3286 2.00000
31 -11.8239 2.00000
32 -11.7535 2.00000
33 -11.7316 2.00000
34 -11.6007 2.00000
35 -11.5100 2.00000
36 -11.4726 2.00000
37 -10.7235 2.00000
38 -10.6293 2.00000
39 -10.3191 2.00000
40 -10.2295 2.00000
41 -10.0428 2.00000
42 -9.9872 2.00000
43 -9.8864 2.00000
44 -9.8101 2.00000
45 -9.8011 2.00000
46 -9.7808 2.00000
47 -9.7098 2.00000
48 -9.6332 2.00000
49 -9.5533 2.00000
50 -9.4982 2.00000
51 -9.3758 2.00000
52 -9.3370 2.00000
53 -9.2766 2.00000
54 -9.1784 2.00000
55 -9.1686 2.00000
56 -9.1073 2.00000
57 -8.8438 2.00000
58 -8.8077 2.00000
59 -8.7566 2.00000
60 -8.7068 2.00000
61 -8.6329 2.00000
62 -8.4831 2.00000
63 -8.3204 2.00000
64 -8.2559 2.00000
65 -8.2249 2.00000
66 -8.1445 2.00000
67 -8.0327 2.00000
68 -8.0232 2.00000
69 -7.8611 2.00000
70 -7.7909 2.00000
71 -7.7385 2.00000
72 -7.5569 2.00000
73 -7.4848 2.00000
74 -7.3955 2.00000
75 -7.3233 2.00000
76 -7.2455 2.00000
77 -7.2097 2.00000
78 -7.1279 2.00000
79 -7.0854 2.00000
80 -7.0128 2.00000
81 -6.8817 2.00000
82 -6.8435 2.00000
83 -6.7257 2.00000
84 -6.6654 2.00000
85 -6.2620 2.00000
86 -6.2478 2.00000
87 -6.0462 2.00001
88 -6.0310 2.00001
89 -5.8140 2.00363
90 -5.5603 2.06765
91 -5.5188 2.02961
92 -5.4690 1.89909
93 -0.9411 -0.00000
94 -0.7327 -0.00000
95 -0.5461 -0.00000
96 -0.4638 -0.00000
97 -0.2891 -0.00000
98 -0.2760 -0.00000
99 -0.1176 -0.00000
100 -0.0496 -0.00000
101 0.0344 0.00000
102 0.1942 0.00000
103 0.2165 0.00000
104 0.2418 0.00000
105 0.2920 0.00000
106 0.3489 0.00000
107 0.4056 0.00000
108 0.4292 0.00000
109 0.4704 0.00000
110 0.4798 0.00000
111 0.5285 0.00000
112 0.5814 0.00000
113 0.6066 0.00000
114 0.6621 0.00000
115 0.7114 0.00000
116 0.7141 0.00000
117 0.7431 0.00000
118 0.7726 0.00000
119 0.8153 0.00000
120 0.8341 0.00000
121 0.8499 0.00000
122 0.8797 0.00000
123 0.9176 0.00000
124 0.9240 0.00000
125 0.9955 0.00000
126 1.0142 0.00000
127 1.0636 0.00000
128 1.0708 0.00000
129 1.0900 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
10.181 13.539 0.000 -0.003 -0.001 -0.000 0.010 0.004
13.539 18.002 0.000 -0.004 -0.002 -0.001 0.014 0.006
0.000 0.000 -4.317 -0.002 0.003 8.447 0.005 -0.005
-0.003 -0.004 -0.002 -4.313 -0.001 0.005 8.440 0.002
-0.001 -0.002 0.003 -0.001 -4.313 -0.005 0.002 8.441
-0.000 -0.001 8.447 0.005 -0.005 -18.665 -0.009 0.010
0.010 0.014 0.005 8.440 0.002 -0.009 -18.651 -0.004
0.004 0.006 -0.005 0.002 8.441 0.010 -0.004 -18.653
total augmentation occupancy for first ion, spin component: 1
7.266 -3.080 0.017 -0.192 -0.116 0.002 -0.030 -0.018
-3.080 1.331 -0.012 0.155 0.084 -0.001 0.017 0.010
0.017 -0.012 1.593 -0.005 0.003 0.136 0.005 -0.006
-0.192 0.155 -0.005 1.599 -0.007 0.005 0.128 0.002
-0.116 0.084 0.003 -0.007 1.593 -0.006 0.002 0.128
0.002 -0.001 0.136 0.005 -0.006 0.012 0.001 -0.001
-0.030 0.017 0.005 0.128 0.002 0.001 0.011 0.000
-0.018 0.010 -0.006 0.002 0.128 -0.001 0.000 0.011
------------------------ 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 3040.96463 5493.10671 6116.74971 998.27414 1052.94428 -875.84251
Hartree 5122.19870 7517.71225 8347.72724 769.53431 889.40837 -834.20847
E(xc) -724.05006 -723.58764 -724.06715 0.71138 0.40418 0.00888
Local -10143.98437-14973.36828-16468.80755 -1725.48280 -1929.30863 1722.36730
n-local -63.47629 -63.57658 -66.43928 0.25044 0.53587 1.12622
augment 10.07600 9.31734 11.91710 -2.12095 -0.59472 -0.49226
Kinetic 2734.22555 2716.59186 2758.73835 -41.22010 -13.21767 -12.97059
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.2830980 -11.0415980 -11.4188346 -0.0535692 0.1716694 -0.0114110
in kB -2.0086138 -1.9656220 -2.0327775 -0.0095364 0.0305605 -0.0020314
external PRESSURE = -2.0023378 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
-----------------------------------------------------------------------------------------------
0.869E+02 -.160E+02 0.116E+03 -.855E+02 0.158E+02 -.113E+03 -.135E+01 0.178E+00 -.337E+01 0.416E-04 0.205E-05 0.214E-04
-.275E+02 0.125E+03 -.771E+02 0.258E+02 -.123E+03 0.764E+02 0.175E+01 -.245E+01 0.779E+00 -.448E-05 -.114E-04 0.595E-04
-.493E+02 0.116E+02 0.429E+02 0.470E+02 -.981E+01 -.425E+02 0.227E+01 -.180E+01 -.391E+00 -.683E-04 0.265E-04 -.149E-04
-.629E+02 -.884E+01 0.122E+03 0.618E+02 0.733E+01 -.119E+03 0.114E+01 0.152E+01 -.327E+01 -.430E-04 -.323E-04 0.428E-04
0.882E+02 0.403E+02 -.647E+02 -.852E+02 -.404E+02 0.638E+02 -.302E+01 0.134E+00 0.830E+00 -.620E-04 -.636E-04 0.477E-04
0.119E+03 0.875E+02 0.717E+02 -.116E+03 -.873E+02 -.709E+02 -.293E+01 -.218E+00 -.835E+00 -.101E-04 0.409E-04 0.610E-04
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0.174E+03 -.127E+03 -.126E+02 -.176E+03 0.129E+03 0.132E+02 0.226E+01 -.205E+01 -.573E+00 -.118E-03 -.200E-03 0.815E-04
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0.378E+01 0.360E+02 0.685E+01 -.604E+01 -.384E+02 -.709E+01 0.224E+01 0.232E+01 0.238E+00 -.231E-04 -.214E-03 0.107E-03
0.142E+02 0.503E+02 0.765E+02 -.167E+02 -.483E+02 -.774E+02 0.249E+01 -.198E+01 0.925E+00 -.559E-04 0.212E-04 0.174E-03
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-.957E+01 -.175E+03 0.177E+02 0.877E+01 0.176E+03 -.186E+02 0.789E+00 -.159E+01 0.101E+01 -.150E-03 0.154E-03 -.252E-03
0.108E+03 -.186E+03 -.276E+03 -.133E+03 0.185E+03 0.304E+03 0.251E+02 0.153E+01 -.286E+02 0.226E-05 -.685E-04 0.730E-04
0.143E+03 -.417E+01 0.483E+02 -.142E+03 -.569E+01 -.594E+02 -.106E+01 0.987E+01 0.111E+02 -.828E-04 -.838E-04 0.113E-03
-.148E+02 -.250E+03 -.160E+03 -.144E+02 0.242E+03 0.178E+03 0.292E+02 0.799E+01 -.173E+02 0.868E-05 -.703E-04 -.339E-04
0.766E+02 -.232E+03 0.240E+03 -.112E+03 0.243E+03 -.247E+03 0.356E+02 -.119E+02 0.700E+01 0.359E-04 -.137E-03 0.678E-04
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0.128E+03 0.630E+02 -.543E+02 -.128E+03 -.646E+02 0.549E+02 -.272E+00 0.154E+01 -.626E+00 -.962E-05 -.164E-04 -.885E-04
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0.207E+03 -.309E+02 -.701E+02 -.207E+03 0.212E+02 0.794E+02 -.333E+00 0.960E+01 -.933E+01 0.111E-03 -.178E-04 -.118E-03
-.108E+03 -.944E+02 -.408E+02 0.109E+03 0.953E+02 0.408E+02 -.626E+00 -.816E+00 -.105E+00 -.148E-03 0.181E-04 -.159E-03
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0.194E+02 0.432E+02 0.690E+02 -.196E+02 -.471E+02 -.726E+02 0.115E+00 0.384E+01 0.360E+01 0.113E-04 0.105E-04 0.897E-05
0.650E+02 -.536E+02 0.447E+02 -.686E+02 0.571E+02 -.463E+02 0.360E+01 -.352E+01 0.162E+01 0.253E-04 -.172E-04 0.130E-04
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0.209E+01 0.715E+02 0.270E+02 -.258E+01 -.756E+02 -.305E+02 0.483E+00 0.404E+01 0.351E+01 0.559E-06 0.436E-05 0.195E-04
0.122E+02 0.436E+02 -.719E+02 -.140E+02 -.454E+02 0.767E+02 0.184E+01 0.179E+01 -.474E+01 0.289E-05 -.392E-05 0.150E-04
-.536E+02 0.151E+02 -.303E+02 0.588E+02 -.141E+02 0.310E+02 -.521E+01 -.102E+01 -.650E+00 -.553E-05 -.351E-05 0.180E-04
-.518E+02 -.340E+02 0.765E+01 0.565E+02 0.366E+02 -.768E+01 -.468E+01 -.261E+01 0.282E-01 -.190E-04 0.483E-05 -.639E-05
-.300E+00 0.333E+02 0.646E+02 0.123E+00 -.363E+02 -.690E+02 0.177E+00 0.300E+01 0.443E+01 -.132E-04 0.979E-05 -.735E-05
-.983E+01 0.346E+02 -.417E+02 0.100E+02 -.379E+02 0.460E+02 -.182E+00 0.337E+01 -.423E+01 -.157E-04 0.930E-05 0.721E-06
-.733E+02 -.913E+02 -.356E+02 0.797E+02 0.965E+02 0.371E+02 -.636E+01 -.511E+01 -.150E+01 0.914E-05 -.319E-05 0.319E-05
-.734E+02 -.475E+02 0.712E+02 0.806E+02 0.491E+02 -.751E+02 -.716E+01 -.161E+01 0.389E+01 0.238E-04 -.222E-04 0.150E-05
0.296E+02 -.470E+02 -.379E+02 -.299E+02 0.489E+02 0.403E+02 0.313E+00 -.192E+01 -.241E+01 -.406E-06 -.309E-04 -.357E-05
0.517E+02 -.357E+02 0.375E+02 -.533E+02 0.368E+02 -.399E+02 0.159E+01 -.110E+01 0.242E+01 -.806E-05 -.337E-04 0.214E-04
0.322E+02 0.506E+02 -.233E+02 -.330E+02 -.536E+02 0.236E+02 0.818E+00 0.299E+01 -.288E+00 0.353E-04 0.338E-04 -.307E-04
0.208E+01 -.337E+01 -.554E+02 -.634E+00 0.437E+01 0.580E+02 -.144E+01 -.990E+00 -.256E+01 0.238E-04 -.174E-05 -.334E-04
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0.394E+02 0.564E+02 -.505E+01 -.414E+02 -.586E+02 0.568E+01 0.204E+01 0.225E+01 -.629E+00 0.196E-04 0.505E-04 0.149E-05
-.354E+02 -.108E+02 0.613E+02 0.411E+02 0.141E+02 -.643E+02 -.567E+01 -.328E+01 0.300E+01 -.177E-04 -.544E-06 0.262E-04
0.832E+02 0.128E+01 0.624E+02 -.892E+02 0.114E+00 -.660E+02 0.602E+01 -.139E+01 0.365E+01 0.154E-04 0.818E-05 0.346E-04
0.333E+02 -.778E+02 -.370E+02 -.334E+02 0.845E+02 0.396E+02 0.691E-01 -.674E+01 -.262E+01 0.122E-04 -.475E-04 -.411E-04
0.833E+02 0.415E+01 0.468E+02 -.881E+02 -.505E+01 -.520E+02 0.487E+01 0.895E+00 0.522E+01 0.470E-04 0.129E-04 0.138E-04
0.199E+02 -.350E+02 0.672E+02 -.226E+02 0.381E+02 -.705E+02 0.273E+01 -.306E+01 0.328E+01 -.166E-04 0.571E-05 -.161E-05
-.824E+02 -.491E+01 0.437E+02 0.874E+02 0.543E+01 -.451E+02 -.506E+01 -.517E+00 0.143E+01 -.118E-04 -.135E-05 0.119E-04
-.309E+02 0.101E+03 -.195E+02 0.306E+02 -.109E+03 0.175E+02 0.279E+00 0.779E+01 0.200E+01 -.394E-05 0.800E-04 0.438E-04
0.412E+02 -.194E+02 0.295E+02 -.440E+02 0.227E+02 -.327E+02 0.282E+01 -.324E+01 0.324E+01 -.168E-04 -.460E-05 0.332E-05
0.149E+02 -.951E+01 -.736E+02 -.151E+02 0.116E+02 0.785E+02 0.202E+00 -.211E+01 -.495E+01 -.178E-04 -.153E-04 0.179E-04
0.462E+02 0.605E+02 -.201E+02 -.487E+02 -.652E+02 0.203E+02 0.249E+01 0.474E+01 -.226E+00 -.777E-05 -.607E-05 0.184E-04
0.374E+02 0.753E+02 0.156E+02 -.389E+02 -.805E+02 -.159E+02 0.141E+01 0.519E+01 0.334E+00 0.434E-05 0.189E-04 0.134E-04
0.365E+02 -.807E+01 0.674E+02 -.379E+02 0.104E+02 -.720E+02 0.142E+01 -.233E+01 0.459E+01 -.519E-05 0.155E-04 0.738E-05
0.585E+02 0.244E+01 -.244E+02 -.616E+02 -.225E+00 0.283E+02 0.304E+01 -.222E+01 -.387E+01 -.184E-05 0.101E-04 0.138E-04
-.220E+02 0.126E+03 -.137E+02 0.229E+02 -.134E+03 0.136E+02 -.842E+00 0.824E+01 0.100E+00 -.119E-04 0.792E-04 0.298E-04
0.161E+02 0.295E+02 0.111E+03 -.193E+02 -.303E+02 -.118E+03 0.315E+01 0.786E+00 0.763E+01 -.442E-04 0.170E-05 -.582E-04
-.562E+02 0.216E+02 -.397E+02 0.576E+02 -.228E+02 0.422E+02 -.136E+01 0.125E+01 -.248E+01 0.373E-05 -.422E-04 -.906E-05
-.689E+02 0.218E+01 0.334E+02 0.708E+02 -.220E+01 -.358E+02 -.197E+01 0.173E-01 0.237E+01 0.116E-04 -.859E-05 -.185E-04
0.115E+02 -.509E+02 -.263E+02 -.132E+02 0.534E+02 0.266E+02 0.169E+01 -.255E+01 -.267E+00 -.550E-04 0.163E-04 -.106E-04
0.195E+01 0.145E+02 -.518E+02 -.299E+01 -.167E+02 0.537E+02 0.103E+01 0.219E+01 -.194E+01 -.488E-04 -.233E-04 0.892E-05
0.254E+02 -.327E+02 0.129E+01 -.284E+02 0.327E+02 -.105E+01 0.299E+01 0.977E-02 -.240E+00 -.201E-04 0.146E-04 -.216E-04
-.229E+02 -.640E+02 0.731E+00 0.239E+02 0.668E+02 -.199E+00 -.103E+01 -.285E+01 -.536E+00 -.271E-04 0.393E-05 -.295E-04
0.201E+02 0.332E+02 0.658E+02 -.236E+02 -.385E+02 -.691E+02 0.355E+01 0.532E+01 0.325E+01 -.388E-05 0.340E-04 -.265E-05
-.889E+02 -.246E+02 0.534E+02 0.957E+02 0.252E+02 -.561E+02 -.669E+01 -.611E+00 0.265E+01 -.452E-04 0.224E-05 0.293E-05
-.780E+02 0.420E+02 -.376E+02 0.825E+02 -.472E+02 0.396E+02 -.450E+01 0.524E+01 -.197E+01 0.189E-04 -.533E-04 -.828E-05
-.669E+02 -.725E+02 0.139E+02 0.704E+02 0.780E+02 -.166E+02 -.355E+01 -.554E+01 0.279E+01 0.771E-05 0.324E-04 -.457E-04
-----------------------------------------------------------------------------------------------
-.429E+02 0.221E+02 0.930E+02 0.142E-13 -.455E-12 -.110E-12 0.429E+02 -.221E+02 -.930E+02 -.113E-02 -.454E-03 0.435E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.58961 11.00445 6.33258 0.009511 0.002804 -0.001632
10.96678 8.82449 8.53013 0.007312 0.001168 0.001075
13.71655 10.69883 6.17486 0.009402 0.000206 0.001236
17.67027 6.64812 4.64558 0.006077 0.003343 -0.003748
15.75061 7.48972 6.95047 0.006180 -0.000191 -0.008105
15.36405 4.65418 4.02255 0.002955 0.003755 0.000507
10.01851 10.34430 7.99888 -0.032365 -0.006135 0.004896
12.24521 11.85023 6.26895 -0.008083 0.013103 0.004377
6.86126 10.01712 8.33796 -0.039456 -0.002253 0.010217
5.19008 8.35726 10.18684 0.003271 0.006606 -0.004878
6.73809 7.04294 7.84987 -0.002836 0.009190 -0.002198
17.52806 7.31787 6.40115 -0.013957 -0.030767 0.004461
17.19069 4.86683 4.37546 -0.009830 0.000892 0.004784
19.51829 9.71586 6.90528 -0.007311 -0.018234 0.017087
19.24622 11.89126 8.96564 0.063023 0.015894 0.057301
18.33400 12.41075 6.12606 -0.007307 -0.000183 0.088506
10.11626 11.54998 9.12778 -0.013448 -0.018753 0.001670
8.42998 9.90666 7.87838 0.065432 0.006454 -0.008221
12.29528 12.73416 7.69780 -0.007832 -0.004220 -0.004998
12.25501 12.87055 4.95357 -0.027572 -0.002364 0.025903
18.38932 6.33804 7.42099 0.004186 -0.030649 -0.013704
18.20513 8.81949 6.47537 0.027337 0.035114 0.004986
17.64443 4.09464 5.79122 0.003058 -0.020044 0.000710
18.08090 4.12467 3.17840 -0.008515 -0.008680 -0.030639
6.27152 8.44280 8.80975 0.003016 0.005482 -0.002900
6.77471 7.29390 6.14658 -0.026447 -0.003967 0.000117
3.76507 9.32427 10.08058 -0.011381 -0.016652 -0.017469
19.05214 11.33697 7.31140 -0.021765 0.007976 -0.074713
18.66974 12.02278 4.48353 -0.058067 -0.066747 -0.059956
20.83090 12.28844 9.51611 -0.033645 0.030955 -0.025008
10.57679 10.19552 5.58232 0.003538 -0.000568 0.001639
9.83992 11.74585 6.00276 -0.006397 -0.000039 -0.000774
10.82876 12.19284 8.93124 0.017993 0.016821 -0.003011
10.86686 8.00461 7.80266 -0.001915 -0.002383 -0.000204
10.58728 8.46302 9.49779 -0.000534 0.000322 0.001971
12.03838 9.04399 8.65373 -0.003905 -0.002596 0.000321
14.67123 11.24988 6.16501 -0.006912 0.001702 -0.000729
13.67384 10.08552 5.26128 -0.000137 0.003921 -0.001651
13.74315 10.01639 7.03707 -0.006382 0.008105 -0.002462
13.05075 13.32314 7.85063 0.004337 0.009289 0.002431
13.10520 13.04192 4.52108 0.023030 0.009314 -0.015379
6.68774 10.93004 9.50830 0.001858 0.000224 -0.002026
6.09563 10.54844 7.17232 0.001107 0.001332 0.000199
4.80412 6.92307 10.31007 -0.001130 -0.000367 0.001319
5.88175 8.84368 11.41498 0.004765 0.004850 0.004481
8.11579 6.60834 8.22284 0.000414 -0.001509 -0.003243
5.74442 5.97427 8.15475 -0.000248 0.002375 -0.002956
7.56871 7.77033 5.72645 0.008650 0.008535 -0.007470
5.92021 7.50489 5.63557 0.013265 0.003096 0.005432
3.75949 10.27610 10.43584 0.003300 0.019084 0.004415
3.08450 9.20402 9.33418 0.009904 0.004092 0.012971
17.08794 7.28421 3.95673 0.001443 -0.000082 0.002717
18.73017 6.75148 4.35187 -0.002206 -0.002567 -0.000582
18.33987 5.39489 7.15819 0.004790 0.024771 0.009018
15.17989 8.14889 6.27990 0.002448 -0.009118 -0.000344
15.71229 7.92167 7.96209 -0.001128 -0.005681 0.002029
15.24602 6.51232 6.98542 0.002288 -0.008841 0.001815
15.08649 3.59148 3.95373 -0.000076 -0.006202 0.000296
15.08531 5.13706 3.07230 -0.007775 -0.002764 0.001215
14.75244 5.11126 4.81502 -0.001190 -0.003338 0.000863
17.73284 3.12816 5.75622 0.002858 0.017819 -0.001688
17.68657 4.04702 2.29581 0.011797 0.003427 0.026866
20.17933 9.14153 8.11562 -0.004036 0.001029 -0.012138
20.46902 9.70878 5.75507 -0.000219 -0.002005 -0.004696
18.42124 13.13221 9.06330 -0.006724 0.009057 -0.006586
18.75550 10.83055 9.88899 -0.005529 -0.010612 0.001972
16.84130 12.39781 6.24039 0.010406 0.000124 -0.001556
18.84498 13.78759 6.39430 0.001035 -0.004389 -0.004532
18.17363 11.25826 4.02937 0.010880 0.036576 0.012452
19.61531 12.09693 4.11804 0.047830 0.000715 -0.015819
21.47203 11.54356 9.77913 0.005185 -0.004509 0.000214
21.33956 13.06949 9.10524 -0.017620 -0.032113 0.023548
-----------------------------------------------------------------------------------
total drift: 0.001471 0.022820 0.007294
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.5402538117 eV
energy without entropy= -383.5798592360 energy(sigma->0) = -383.55345562
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.494 0.013 2.178
2 0.672 1.505 0.017 2.194
3 0.672 1.505 0.017 2.194
4 0.672 1.491 0.013 2.176
5 0.672 1.505 0.017 2.195
6 0.672 1.504 0.017 2.193
7 0.666 0.959 0.334 1.959
8 0.672 0.960 0.317 1.948
9 0.674 0.965 0.273 1.913
10 0.678 0.982 0.237 1.898
11 0.679 0.981 0.236 1.896
12 0.667 0.960 0.335 1.961
13 0.672 0.958 0.318 1.949
14 0.674 0.966 0.273 1.912
15 0.678 0.982 0.238 1.898
16 0.679 0.979 0.239 1.897
17 1.244 2.947 0.011 4.202
18 1.233 2.980 0.004 4.218
19 1.243 2.949 0.010 4.202
20 1.246 2.943 0.011 4.199
21 1.245 2.946 0.011 4.201
22 1.235 2.974 0.005 4.214
23 1.242 2.951 0.010 4.203
24 1.245 2.944 0.010 4.199
25 0.976 2.190 0.006 3.171
26 0.963 2.237 0.014 3.214
27 0.962 2.238 0.014 3.213
28 0.974 2.199 0.006 3.179
29 0.963 2.237 0.014 3.214
30 0.963 2.235 0.014 3.212
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.160
33 0.149 0.006 0.000 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.163
38 0.162 0.002 0.000 0.164
39 0.161 0.002 0.000 0.164
40 0.155 0.006 0.000 0.161
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 0.152 0.001 0.000 0.152
45 0.151 0.001 0.000 0.152
46 0.152 0.001 0.000 0.152
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 0.161 0.004 0.000 0.165
51 0.161 0.004 0.000 0.165
52 0.159 0.002 0.000 0.162
53 0.158 0.002 0.000 0.161
54 0.149 0.006 0.000 0.155
55 0.162 0.002 0.000 0.164
56 0.161 0.002 0.000 0.163
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.164
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 0.161
63 0.152 0.001 0.000 0.152
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.153
68 0.152 0.001 0.000 0.152
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 33.10 55.77 3.04 91.91
total amount of memory used by VASP MPI-rank0 1508470. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7992. kBytes
fftplans : 324100. kBytes
grid : 807441. kBytes
one-center: 221. kBytes
wavefun : 338716. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 310.637
User time (sec): 306.130
System time (sec): 4.507
Elapsed time (sec): 310.751
Maximum memory used (kb): 2894804.
Average memory used (kb): N/A
Minor page faults: 259589
Major page faults: 0
Voluntary context switches: 3519