./iterations/neb0_image01_iter37_OUTCAR.out output for 42: 3.3A-->1.3A 712(amd-3) Si-CH3H...HO-Si two dimer closed (TSS for CH3...OH)
Status:
running
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 03:15:27
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 0.358 0.547 0.414- 31 1.10 32 1.10 8 1.86 7 1.88
2 0.354 0.435 0.559- 36 1.10 34 1.10 35 1.10 7 1.87
3 0.451 0.477 0.395- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.633 0.646 0.349- 52 1.10 53 1.11 13 1.86 12 1.88
5 0.601 0.552 0.501- 57 1.10 56 1.10 55 1.10 12 1.87
6 0.645 0.752 0.503- 60 1.10 59 1.10 58 1.10 13 1.87
7 0.335 0.520 0.525- 18 1.65 17 1.66 2 1.87 1 1.88
8 0.420 0.557 0.410- 20 1.66 19 1.68 1 1.86 3 1.87
9 0.229 0.523 0.559- 43 1.49 42 1.50 18 1.64 25 1.75
10 0.187 0.436 0.701- 45 1.49 44 1.49 27 1.73 25 1.76
11 0.210 0.377 0.518- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.590 0.583 0.386- 22 1.64 21 1.67 5 1.87 4 1.88
13 0.627 0.734 0.386- 24 1.66 23 1.68 4 1.86 6 1.87
14 0.584 0.459 0.246- 64 1.49 63 1.49 22 1.64 28 1.73
15 0.553 0.324 0.313- 66 1.49 65 1.49 30 1.72 28 1.76
16 0.651 0.355 0.315- 67 1.49 68 1.49 29 1.72 28 1.75
17 0.348 0.577 0.601- 33 0.98 7 1.66
18 0.280 0.519 0.518- 9 1.64 7 1.65
19 0.433 0.592 0.509- 40 0.97 8 1.68
20 0.433 0.609 0.327- 41 0.98 8 1.66
21 0.539 0.619 0.381- 54 0.99 12 1.67
22 0.590 0.519 0.319- 12 1.64 14 1.64
23 0.572 0.749 0.374- 61 0.97 13 1.68
24 0.655 0.784 0.316- 62 0.97 13 1.66
25 0.210 0.445 0.593- 9 1.75 10 1.76 11 1.76
26 0.204 0.398 0.408- 48 1.02 49 1.02 11 1.72
27 0.137 0.476 0.721- 50 1.02 51 1.02 10 1.73
28 0.597 0.381 0.289- 14 1.73 16 1.75 15 1.76
29 0.692 0.401 0.263- 69 1.02 70 1.02 16 1.72
30 0.529 0.281 0.226- 71 1.01 72 1.01 15 1.72
31 0.348 0.511 0.362- 1 1.10
32 0.343 0.595 0.397- 1 1.10
33 0.378 0.595 0.591- 17 0.98
34 0.345 0.396 0.510- 2 1.10
35 0.338 0.421 0.623- 2 1.10
36 0.390 0.434 0.569- 2 1.10
37 0.487 0.487 0.392- 3 1.10
38 0.441 0.453 0.332- 3 1.10
39 0.445 0.442 0.450- 3 1.10
40 0.463 0.607 0.515- 19 0.97
41 0.465 0.612 0.316- 20 0.98
42 0.228 0.567 0.639- 9 1.50
43 0.200 0.551 0.487- 9 1.49
44 0.181 0.363 0.715- 10 1.49
45 0.219 0.466 0.767- 10 1.49
46 0.254 0.340 0.524- 11 1.49
47 0.173 0.332 0.545- 11 1.49
48 0.231 0.413 0.372- 26 1.02
49 0.176 0.422 0.385- 26 1.02
50 0.136 0.525 0.736- 27 1.02
51 0.109 0.462 0.687- 27 1.02
52 0.666 0.628 0.368- 4 1.10
53 0.632 0.647 0.275- 4 1.11
54 0.541 0.668 0.376- 21 0.99
55 0.633 0.525 0.504- 5 1.10
56 0.574 0.516 0.522- 5 1.10
57 0.601 0.592 0.551- 5 1.10
58 0.640 0.804 0.521- 6 1.10
59 0.681 0.740 0.512- 6 1.10
60 0.626 0.721 0.550- 6 1.10
61 0.562 0.795 0.371- 23 0.97
62 0.673 0.819 0.341- 24 0.97
63 0.536 0.457 0.218- 14 1.49
64 0.613 0.475 0.169- 14 1.49
65 0.573 0.273 0.374- 15 1.49
66 0.516 0.362 0.356- 15 1.49
67 0.660 0.361 0.412- 16 1.49
68 0.655 0.284 0.286- 16 1.49
69 0.705 0.442 0.294- 29 1.02
70 0.695 0.404 0.196- 29 1.02
71 0.507 0.304 0.185- 30 1.01
72 0.546 0.246 0.192- 30 1.01
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)
0.358196390 0.546599650 0.413987290
0.353641880 0.434824790 0.559447910
0.451049050 0.477143690 0.395116060
0.632642870 0.645990400 0.348990410
0.600568650 0.551640970 0.501306180
0.645217910 0.751507700 0.502658690
0.334772320 0.520097500 0.524692060
0.419837390 0.557426930 0.409723920
0.229399900 0.522864140 0.558869120
0.187348260 0.436452410 0.700580290
0.210296190 0.377001060 0.518018480
0.589524610 0.583474320 0.386339300
0.627014250 0.734485970 0.385507360
0.584000550 0.458664600 0.246236710
0.552917990 0.324161240 0.312687100
0.651066790 0.355266710 0.314613380
0.347931470 0.576857190 0.600658130
0.279802880 0.518639760 0.517520750
0.432788740 0.592048520 0.508757050
0.433060140 0.608903350 0.326905030
0.539189470 0.618843840 0.380551830
0.590396870 0.518916120 0.319282690
0.572173290 0.749298050 0.374037720
0.654757920 0.783850400 0.315602810
0.209766940 0.444773070 0.593058630
0.204235780 0.398145940 0.407566790
0.136922300 0.475539270 0.720737240
0.596587190 0.380557920 0.289264520
0.692140250 0.401402540 0.263470140
0.528974720 0.281094060 0.225662180
0.348155650 0.510823420 0.361739390
0.342553020 0.594923550 0.396938480
0.377881890 0.595117870 0.591211590
0.344969590 0.396248830 0.510095700
0.337932290 0.420922890 0.623115300
0.389963650 0.433570080 0.569442960
0.487166050 0.486585400 0.392122360
0.441487650 0.452791270 0.332136250
0.444829010 0.441632790 0.449682050
0.463472450 0.607158490 0.514998100
0.465059890 0.612116950 0.315560350
0.227712530 0.567065520 0.639197570
0.200468520 0.550961700 0.487225600
0.180642710 0.363377490 0.714843090
0.218895850 0.465613800 0.766609720
0.253568440 0.340427200 0.523874370
0.172685030 0.332446510 0.544702760
0.231239640 0.412839170 0.371587950
0.176246850 0.421628740 0.385485670
0.136116440 0.525140220 0.735761770
0.108863390 0.461692980 0.687354270
0.666048130 0.627599940 0.367688550
0.631873020 0.646810210 0.275331770
0.541259200 0.667890700 0.375873070
0.632674750 0.525066750 0.504149440
0.574456370 0.516119430 0.521646300
0.601451200 0.592212350 0.550842440
0.639965190 0.804284060 0.520845590
0.680805400 0.740091320 0.512030260
0.626224540 0.720954170 0.550391600
0.561802780 0.795183760 0.371055920
0.672729050 0.819492810 0.340616730
0.536355070 0.456645130 0.217560860
0.613176600 0.474738700 0.168687040
0.572860890 0.273449510 0.373921950
0.516126390 0.361978410 0.356106260
0.660341380 0.361361260 0.412086220
0.654926360 0.283835790 0.286466800
0.705428460 0.442297970 0.293732360
0.695094240 0.404392270 0.195998440
0.506795830 0.304285840 0.185030680
0.546393940 0.245688860 0.191954390
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)
0.35819639 0.54659965 0.41398729
0.35364188 0.43482479 0.55944791
0.45104905 0.47714369 0.39511606
0.63264287 0.64599040 0.34899041
0.60056865 0.55164097 0.50130618
0.64521791 0.75150770 0.50265869
0.33477232 0.52009750 0.52469206
0.41983739 0.55742693 0.40972392
0.22939990 0.52286414 0.55886912
0.18734826 0.43645241 0.70058029
0.21029619 0.37700106 0.51801848
0.58952461 0.58347432 0.38633930
0.62701425 0.73448597 0.38550736
0.58400055 0.45866460 0.24623671
0.55291799 0.32416124 0.31268710
0.65106679 0.35526671 0.31461338
0.34793147 0.57685719 0.60065813
0.27980288 0.51863976 0.51752075
0.43278874 0.59204852 0.50875705
0.43306014 0.60890335 0.32690503
0.53918947 0.61884384 0.38055183
0.59039687 0.51891612 0.31928269
0.57217329 0.74929805 0.37403772
0.65475792 0.78385040 0.31560281
0.20976694 0.44477307 0.59305863
0.20423578 0.39814594 0.40756679
0.13692230 0.47553927 0.72073724
0.59658719 0.38055792 0.28926452
0.69214025 0.40140254 0.26347014
0.52897472 0.28109406 0.22566218
0.34815565 0.51082342 0.36173939
0.34255302 0.59492355 0.39693848
0.37788189 0.59511787 0.59121159
0.34496959 0.39624883 0.51009570
0.33793229 0.42092289 0.62311530
0.38996365 0.43357008 0.56944296
0.48716605 0.48658540 0.39212236
0.44148765 0.45279127 0.33213625
0.44482901 0.44163279 0.44968205
0.46347245 0.60715849 0.51499810
0.46505989 0.61211695 0.31556035
0.22771253 0.56706552 0.63919757
0.20046852 0.55096170 0.48722560
0.18064271 0.36337749 0.71484309
0.21889585 0.46561380 0.76660972
0.25356844 0.34042720 0.52387437
0.17268503 0.33244651 0.54470276
0.23123964 0.41283917 0.37158795
0.17624685 0.42162874 0.38548567
0.13611644 0.52514022 0.73576177
0.10886339 0.46169298 0.68735427
0.66604813 0.62759994 0.36768855
0.63187302 0.64681021 0.27533177
0.54125920 0.66789070 0.37587307
0.63267475 0.52506675 0.50414944
0.57445637 0.51611943 0.52164630
0.60145120 0.59221235 0.55084244
0.63996519 0.80428406 0.52084559
0.68080540 0.74009132 0.51203026
0.62622454 0.72095417 0.55039160
0.56180278 0.79518376 0.37105592
0.67272905 0.81949281 0.34061673
0.53635507 0.45664513 0.21756086
0.61317660 0.47473870 0.16868704
0.57286089 0.27344951 0.37392195
0.51612639 0.36197841 0.35610626
0.66034138 0.36136126 0.41208622
0.65492636 0.28383579 0.28646680
0.70542846 0.44229797 0.29373236
0.69509424 0.40439227 0.19599844
0.50679583 0.30428584 0.18503068
0.54639394 0.24568886 0.19195439
position of ions in cartesian coordinates (Angst):
10.74589170 10.93199300 6.20980935
10.60925640 8.69649580 8.39171865
13.53147150 9.54287380 5.92674090
18.97928610 12.91980800 5.23485615
18.01705950 11.03281940 7.51959270
19.35653730 15.03015400 7.53988035
10.04316960 10.40195000 7.87038090
12.59512170 11.14853860 6.14585880
6.88199700 10.45728280 8.38303680
5.62044780 8.72904820 10.50870435
6.30888570 7.54002120 7.77027720
17.68573830 11.66948640 5.79508950
18.81042750 14.68971940 5.78261040
17.52001650 9.17329200 3.69355065
16.58753970 6.48322480 4.69030650
19.53200370 7.10533420 4.71920070
10.43794410 11.53714380 9.00987195
8.39408640 10.37279520 7.76281125
12.98366220 11.84097040 7.63135575
12.99180420 12.17806700 4.90357545
16.17568410 12.37687680 5.70827745
17.71190610 10.37832240 4.78924035
17.16519870 14.98596100 5.61056580
19.64273760 15.67700800 4.73404215
6.29300820 8.89546140 8.89587945
6.12707340 7.96291880 6.11350185
4.10766900 9.51078540 10.81105860
17.89761570 7.61115840 4.33896780
20.76420750 8.02805080 3.95205210
15.86924160 5.62188120 3.38493270
10.44466950 10.21646840 5.42609085
10.27659060 11.89847100 5.95407720
11.33645670 11.90235740 8.86817385
10.34908770 7.92497660 7.65143550
10.13796870 8.41845780 9.34672950
11.69890950 8.67140160 8.54164440
14.61498150 9.73170800 5.88183540
13.24462950 9.05582540 4.98204375
13.34487030 8.83265580 6.74523075
13.90417350 12.14316980 7.72497150
13.95179670 12.24233900 4.73340525
6.83137590 11.34131040 9.58796355
6.01405560 11.01923400 7.30838400
5.41928130 7.26754980 10.72264635
6.56687550 9.31227600 11.49914580
7.60705320 6.80854400 7.85811555
5.18055090 6.64893020 8.17054140
6.93718920 8.25678340 5.57381925
5.28740550 8.43257480 5.78228505
4.08349320 10.50280440 11.03642655
3.26590170 9.23385960 10.31031405
19.98144390 12.55199880 5.51532825
18.95619060 12.93620420 4.12997655
16.23777600 13.35781400 5.63809605
18.98024250 10.50133500 7.56224160
17.23369110 10.32238860 7.82469450
18.04353600 11.84424700 8.26263660
19.19895570 16.08568120 7.81268385
20.42416200 14.80182640 7.68045390
18.78673620 14.41908340 8.25587400
16.85408340 15.90367520 5.56583880
20.18187150 16.38985620 5.10925095
16.09065210 9.13290260 3.26341290
18.39529800 9.49477400 2.53030560
17.18582670 5.46899020 5.60882925
15.48379170 7.23956820 5.34159390
19.81024140 7.22722520 6.18129330
19.64779080 5.67671580 4.29700200
21.16285380 8.84595940 4.40598540
20.85282720 8.08784540 2.93997660
15.20387490 6.08571680 2.77546020
16.39181820 4.91377720 2.87931585
--------------------------------------------------------------------------------------------------------
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 1508472. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7994. 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 2399
Maximum index for augmentation-charges 4244 (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 : 322
total energy-change (2. order) : 0.1509462E+04 (-0.4351437E+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 = 15403.17950453
-Hartree energ DENC = -20921.70441465
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.78249618
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.00142938
eigenvalues EBANDS = -1041.64411827
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1509.46199060 eV
energy without entropy = 1509.46341998 energy(sigma->0) = 1509.46246706
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 428
total energy-change (2. order) :-0.1256557E+04 (-0.1178781E+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 = 15403.17950453
-Hartree energ DENC = -20921.70441465
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.78249618
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03946157
eigenvalues EBANDS = -2298.24153494
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 252.90546487 eV
energy without entropy = 252.86600331 energy(sigma->0) = 252.89231102
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) :-0.6080719E+03 (-0.6042237E+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 = 15403.17950453
-Hartree energ DENC = -20921.70441465
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.78249618
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01882811
eigenvalues EBANDS = -2906.29276380
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -355.16639745 eV
energy without entropy = -355.18522555 energy(sigma->0) = -355.17267348
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.7810154E+02 (-0.7777697E+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 = 15403.17950453
-Hartree energ DENC = -20921.70441465
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.78249618
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03339798
eigenvalues EBANDS = -2984.40886911
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.26793288 eV
energy without entropy = -433.30133086 energy(sigma->0) = -433.27906554
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) :-0.1841444E+01 (-0.1838423E+01)
number of electron 184.0000022 magnetization
augmentation part 8.2892528 magnetization
Broyden mixing:
rms(total) = 0.42610E+01 rms(broyden)= 0.42584E+01
rms(prec ) = 0.44207E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15403.17950453
-Hartree energ DENC = -20921.70441465
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.78249618
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03384817
eigenvalues EBANDS = -2986.25076298
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.10937656 eV
energy without entropy = -435.14322473 energy(sigma->0) = -435.12065928
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.4591067E+02 (-0.1491592E+02)
number of electron 184.0000019 magnetization
augmentation part 6.4041961 magnetization
Broyden mixing:
rms(total) = 0.20827E+01 rms(broyden)= 0.20819E+01
rms(prec ) = 0.21202E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1510
1.1510
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15403.17950453
-Hartree energ DENC = -21348.05036102
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.11085935
PAW double counting = 10126.97881673 -9981.48699800
entropy T*S EENTRO = 0.04360344
eigenvalues EBANDS = -2534.21583491
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.19870428 eV
energy without entropy = -389.24230772 energy(sigma->0) = -389.21323876
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.3452111E+01 (-0.1257461E+01)
number of electron 184.0000020 magnetization
augmentation part 6.1085365 magnetization
Broyden mixing:
rms(total) = 0.10393E+01 rms(broyden)= 0.10390E+01
rms(prec ) = 0.10646E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2872
1.2872 1.2872
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15403.17950453
-Hartree energ DENC = -21488.19027373
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.31572267
PAW double counting = 15046.85822088 -14902.09705339
entropy T*S EENTRO = 0.05266407
eigenvalues EBANDS = -2398.10708343
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.74659283 eV
energy without entropy = -385.79925689 energy(sigma->0) = -385.76414751
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1402410E+01 (-0.3114101E+00)
number of electron 184.0000019 magnetization
augmentation part 6.2040154 magnetization
Broyden mixing:
rms(total) = 0.43071E+00 rms(broyden)= 0.43065E+00
rms(prec ) = 0.44926E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4686
2.2624 1.0718 1.0718
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15403.17950453
-Hartree energ DENC = -21558.18869508
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.25787455
PAW double counting = 17244.04258835 -17099.49948382
entropy T*S EENTRO = 0.02044074
eigenvalues EBANDS = -2330.39811793
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.34418307 eV
energy without entropy = -384.36462381 energy(sigma->0) = -384.35099665
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.5734148E+00 (-0.6785372E-01)
number of electron 184.0000019 magnetization
augmentation part 6.1762531 magnetization
Broyden mixing:
rms(total) = 0.95520E-01 rms(broyden)= 0.95437E-01
rms(prec ) = 0.11517E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3793
2.2901 1.0140 1.0140 1.1993
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15403.17950453
-Hartree energ DENC = -21639.35916297
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.43786542
PAW double counting = 18918.65967781 -18774.41956185
entropy T*S EENTRO = 0.02945174
eigenvalues EBANDS = -2252.54024851
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.77076823 eV
energy without entropy = -383.80021997 energy(sigma->0) = -383.78058547
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) : 0.5034368E-01 (-0.1838938E-01)
number of electron 184.0000020 magnetization
augmentation part 6.1642983 magnetization
Broyden mixing:
rms(total) = 0.91942E-01 rms(broyden)= 0.91749E-01
rms(prec ) = 0.10744E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2052
2.2851 1.2493 0.9730 0.9730 0.5457
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15403.17950453
-Hartree energ DENC = -21661.12027814
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.04202061
PAW double counting = 19005.36920922 -18861.09172440
entropy T*S EENTRO = 0.03036130
eigenvalues EBANDS = -2231.37122325
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.72042455 eV
energy without entropy = -383.75078585 energy(sigma->0) = -383.73054498
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.1553477E-01 (-0.1358090E-01)
number of electron 184.0000019 magnetization
augmentation part 6.1624316 magnetization
Broyden mixing:
rms(total) = 0.62802E-01 rms(broyden)= 0.62581E-01
rms(prec ) = 0.78412E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2388
2.1383 1.7760 1.1215 1.1215 0.8906 0.3848
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15403.17950453
-Hartree energ DENC = -21667.35821555
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.15453950
PAW double counting = 19005.99278455 -18861.68988991
entropy T*S EENTRO = 0.03042055
eigenvalues EBANDS = -2225.25573905
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.70488978 eV
energy without entropy = -383.73531032 energy(sigma->0) = -383.71502996
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.2569873E-01 (-0.1960261E-02)
number of electron 184.0000019 magnetization
augmentation part 6.1649269 magnetization
Broyden mixing:
rms(total) = 0.36589E-01 rms(broyden)= 0.36578E-01
rms(prec ) = 0.51111E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3554
2.5756 2.5756 1.0782 1.0782 0.9081 0.8491 0.4232
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15403.17950453
-Hartree energ DENC = -21686.09148246
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.46225899
PAW double counting = 18983.89087823 -18839.51389423
entropy T*S EENTRO = 0.02982466
eigenvalues EBANDS = -2206.87798636
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.67919105 eV
energy without entropy = -383.70901570 energy(sigma->0) = -383.68913260
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.1556726E-01 (-0.2515851E-02)
number of electron 184.0000019 magnetization
augmentation part 6.1613061 magnetization
Broyden mixing:
rms(total) = 0.20750E-01 rms(broyden)= 0.20678E-01
rms(prec ) = 0.30741E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3903
2.7166 2.7166 1.1688 1.1688 1.0656 1.0656 0.7927 0.4275
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15403.17950453
-Hartree energ DENC = -21708.79246852
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.86688655
PAW double counting = 18970.97811340 -18826.55221266
entropy T*S EENTRO = 0.03031334
eigenvalues EBANDS = -2184.61546602
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.66362378 eV
energy without entropy = -383.69393712 energy(sigma->0) = -383.67372823
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.8343405E-02 (-0.2024109E-02)
number of electron 184.0000019 magnetization
augmentation part 6.1553759 magnetization
Broyden mixing:
rms(total) = 0.17129E-01 rms(broyden)= 0.17092E-01
rms(prec ) = 0.23410E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3730
3.2014 2.5496 1.2251 1.2251 1.0373 1.0373 0.8269 0.8269 0.4279
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15403.17950453
-Hartree energ DENC = -21722.91946585
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.04546172
PAW double counting = 18950.91427325 -18806.48598712
entropy T*S EENTRO = 0.03613566
eigenvalues EBANDS = -2170.68359498
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.67196719 eV
energy without entropy = -383.70810285 energy(sigma->0) = -383.68401241
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.4736160E-02 (-0.6771702E-03)
number of electron 184.0000019 magnetization
augmentation part 6.1570765 magnetization
Broyden mixing:
rms(total) = 0.18437E-01 rms(broyden)= 0.18395E-01
rms(prec ) = 0.24039E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2864
3.2115 2.5361 1.2135 1.2135 1.0490 1.0490 0.7757 0.7757 0.6071 0.4327
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15403.17950453
-Hartree energ DENC = -21728.41732640
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.07590014
PAW double counting = 18934.68738081 -18790.24555345
entropy T*S EENTRO = 0.03964314
eigenvalues EBANDS = -2165.23795772
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.67670335 eV
energy without entropy = -383.71634649 energy(sigma->0) = -383.68991773
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.1283865E-02 (-0.1603679E-03)
number of electron 184.0000019 magnetization
augmentation part 6.1570603 magnetization
Broyden mixing:
rms(total) = 0.17289E-01 rms(broyden)= 0.17284E-01
rms(prec ) = 0.22979E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2605
3.2755 2.5386 1.1384 1.1384 1.0528 1.0528 0.8509 0.8509 0.4283 0.7695
0.7695
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15403.17950453
-Hartree energ DENC = -21729.68406920
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.08671897
PAW double counting = 18936.84650484 -18792.40573194
entropy T*S EENTRO = 0.04089432
eigenvalues EBANDS = -2163.98351432
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.67798721 eV
energy without entropy = -383.71888153 energy(sigma->0) = -383.69161865
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 364
total energy-change (2. order) :-0.2049310E-02 (-0.8124780E-04)
number of electron 184.0000019 magnetization
augmentation part 6.1571508 magnetization
Broyden mixing:
rms(total) = 0.14907E-01 rms(broyden)= 0.14877E-01
rms(prec ) = 0.18831E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2968
3.5394 2.4154 1.4699 1.1801 1.1801 1.1320 1.1320 0.8773 0.7278 0.4295
0.7391 0.7391
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15403.17950453
-Hartree energ DENC = -21731.23803328
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.08729337
PAW double counting = 18935.60392126 -18791.15941073
entropy T*S EENTRO = 0.04005800
eigenvalues EBANDS = -2162.43507527
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.68003653 eV
energy without entropy = -383.72009452 energy(sigma->0) = -383.69338919
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 284
total energy-change (2. order) :-0.8182576E-02 (-0.2032910E-03)
number of electron 184.0000019 magnetization
augmentation part 6.1573311 magnetization
Broyden mixing:
rms(total) = 0.17247E-01 rms(broyden)= 0.17214E-01
rms(prec ) = 0.19737E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4268
4.5497 2.4471 2.4471 0.9144 0.9144 1.0261 1.0261 1.1058 1.1058 1.0027
0.8338 0.7457 0.4294
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15403.17950453
-Hartree energ DENC = -21736.67805289
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13011177
PAW double counting = 18937.01550264 -18792.57001861
entropy T*S EENTRO = 0.04051782
eigenvalues EBANDS = -2157.04748997
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.68821910 eV
energy without entropy = -383.72873693 energy(sigma->0) = -383.70172504
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.8965162E-02 (-0.1668183E-02)
number of electron 184.0000019 magnetization
augmentation part 6.1568846 magnetization
Broyden mixing:
rms(total) = 0.17992E-01 rms(broyden)= 0.17894E-01
rms(prec ) = 0.21078E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4771
5.5297 2.6425 2.3552 0.8012 0.8012 1.1031 1.1031 1.2542 1.0599 1.0599
0.8797 0.8797 0.7806 0.4294
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15403.17950453
-Hartree energ DENC = -21742.66339580
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16959422
PAW double counting = 18926.21047551 -18781.76673598
entropy T*S EENTRO = 0.04280144
eigenvalues EBANDS = -2151.11113378
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.69718426 eV
energy without entropy = -383.73998570 energy(sigma->0) = -383.71145141
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.5607634E-02 (-0.5459372E-03)
number of electron 184.0000019 magnetization
augmentation part 6.1570450 magnetization
Broyden mixing:
rms(total) = 0.48130E-02 rms(broyden)= 0.47007E-02
rms(prec ) = 0.57319E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4433
5.7753 2.6960 2.3816 0.8077 0.8077 1.0597 1.0597 1.2520 1.1022 1.1022
0.4294 0.8197 0.8197 0.7679 0.7679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15403.17950453
-Hartree energ DENC = -21744.97962514
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16234969
PAW double counting = 18925.32762691 -18780.87972195
entropy T*S EENTRO = 0.04240383
eigenvalues EBANDS = -2148.79703536
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.70279190 eV
energy without entropy = -383.74519572 energy(sigma->0) = -383.71692651
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.3489609E-02 (-0.4591113E-04)
number of electron 184.0000019 magnetization
augmentation part 6.1569979 magnetization
Broyden mixing:
rms(total) = 0.34217E-02 rms(broyden)= 0.34187E-02
rms(prec ) = 0.43806E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4509
5.9682 2.8372 2.4044 0.7864 0.7864 1.1297 1.1297 1.0147 1.0147 1.1989
1.1086 1.1086 0.4294 0.7893 0.7893 0.7182
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15403.17950453
-Hartree energ DENC = -21745.59253654
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15984389
PAW double counting = 18927.68454602 -18783.23653336
entropy T*S EENTRO = 0.04281824
eigenvalues EBANDS = -2148.18562987
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.70628151 eV
energy without entropy = -383.74909974 energy(sigma->0) = -383.72055425
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.4327629E-02 (-0.3083490E-04)
number of electron 184.0000019 magnetization
augmentation part 6.1569542 magnetization
Broyden mixing:
rms(total) = 0.74851E-02 rms(broyden)= 0.74704E-02
rms(prec ) = 0.87676E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5336
6.7731 3.1580 2.3388 1.8051 0.8016 0.8016 1.1104 1.1104 1.2245 1.2245
0.9399 0.9399 0.9609 0.9609 0.4294 0.7462 0.7462
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15403.17950453
-Hartree energ DENC = -21746.18157109
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15467378
PAW double counting = 18931.50474183 -18787.05723903
entropy T*S EENTRO = 0.04376874
eigenvalues EBANDS = -2147.59619350
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.71060913 eV
energy without entropy = -383.75437788 energy(sigma->0) = -383.72519872
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.4046186E-02 (-0.3204400E-04)
number of electron 184.0000019 magnetization
augmentation part 6.1568465 magnetization
Broyden mixing:
rms(total) = 0.71265E-02 rms(broyden)= 0.70715E-02
rms(prec ) = 0.79722E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5380
6.9363 3.4233 2.3094 2.3094 0.8029 0.8029 1.3298 1.3298 0.9966 0.9966
1.0733 1.0733 0.4294 0.8347 0.8347 0.7387 0.7311 0.7311
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15403.17950453
-Hartree energ DENC = -21746.91263554
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14635416
PAW double counting = 18934.99811448 -18790.54928520
entropy T*S EENTRO = 0.04450397
eigenvalues EBANDS = -2146.86291733
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.71465532 eV
energy without entropy = -383.75915929 energy(sigma->0) = -383.72948998
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.1588207E-02 (-0.3266226E-04)
number of electron 184.0000019 magnetization
augmentation part 6.1568848 magnetization
Broyden mixing:
rms(total) = 0.92733E-02 rms(broyden)= 0.92287E-02
rms(prec ) = 0.10671E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4989
6.9792 3.4976 2.3534 2.3534 0.8027 0.8027 1.2768 1.2768 1.0077 1.0077
1.0909 1.0909 0.9044 0.9044 0.7593 0.7284 0.7284 0.4294 0.4854
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15403.17950453
-Hartree energ DENC = -21747.03292291
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14512618
PAW double counting = 18934.54210333 -18790.09336929
entropy T*S EENTRO = 0.04574881
eigenvalues EBANDS = -2146.74413976
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.71624353 eV
energy without entropy = -383.76199234 energy(sigma->0) = -383.73149313
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.3437047E-03 (-0.1599479E-04)
number of electron 184.0000019 magnetization
augmentation part 6.1567653 magnetization
Broyden mixing:
rms(total) = 0.81042E-02 rms(broyden)= 0.81034E-02
rms(prec ) = 0.93536E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4356
6.9787 3.5006 2.3585 2.3585 0.8028 0.8028 1.2777 1.2777 1.0105 1.0105
1.0950 1.0950 0.9149 0.9149 0.7627 0.7074 0.7074 0.4294 0.5331 0.1746
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15403.17950453
-Hartree energ DENC = -21747.11545973
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14480778
PAW double counting = 18934.63720624 -18790.18850713
entropy T*S EENTRO = 0.04618528
eigenvalues EBANDS = -2146.66202979
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.71658723 eV
energy without entropy = -383.76277252 energy(sigma->0) = -383.73198233
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) : 0.4125106E-04 (-0.1319546E-05)
number of electron 184.0000019 magnetization
augmentation part 6.1567465 magnetization
Broyden mixing:
rms(total) = 0.89051E-02 rms(broyden)= 0.89048E-02
rms(prec ) = 0.10233E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3752
6.9835 3.5061 2.3625 2.3625 0.8028 0.8028 1.2679 1.2679 1.0051 1.0051
1.0959 1.0959 0.9164 0.9164 0.7594 0.7130 0.7130 0.4294 0.5127 0.2761
0.0842
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15403.17950453
-Hartree energ DENC = -21747.10983429
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14507398
PAW double counting = 18934.67204514 -18790.22339984
entropy T*S EENTRO = 0.04613031
eigenvalues EBANDS = -2146.66777140
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.71654598 eV
energy without entropy = -383.76267629 energy(sigma->0) = -383.73192275
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) : 0.3500653E-04 (-0.1191874E-06)
number of electron 184.0000019 magnetization
augmentation part 6.1567445 magnetization
Broyden mixing:
rms(total) = 0.89067E-02 rms(broyden)= 0.89067E-02
rms(prec ) = 0.10228E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4920
7.1229 2.7693 3.6799 2.4284 2.4284 0.8018 0.8018 0.9943 0.9943 1.1288
1.1288 1.1748 1.0705 1.0705 0.9002 0.9002 0.4294 0.7108 0.6765 0.6765
0.4680 0.4680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15403.17950453
-Hartree energ DENC = -21747.10412832
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14497324
PAW double counting = 18934.77126091 -18790.32257290
entropy T*S EENTRO = 0.04606166
eigenvalues EBANDS = -2146.67331569
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.71651098 eV
energy without entropy = -383.76257264 energy(sigma->0) = -383.73186486
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 356
total energy-change (2. order) : 0.4136497E-03 (-0.1702300E-04)
number of electron 184.0000019 magnetization
augmentation part 6.1568887 magnetization
Broyden mixing:
rms(total) = 0.78232E-02 rms(broyden)= 0.78214E-02
rms(prec ) = 0.89065E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5615
7.2280 4.9410 3.7351 2.4587 2.4587 0.8015 0.8015 1.2704 1.0509 1.0509
1.1425 1.1425 1.0526 1.0526 0.8958 0.8958 0.7196 0.4294 0.6305 0.5848
0.5848 0.4934 0.4934
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15403.17950453
-Hartree energ DENC = -21747.00860099
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14311310
PAW double counting = 18935.62900663 -18791.17957789
entropy T*S EENTRO = 0.04449581
eigenvalues EBANDS = -2146.76574410
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.71609733 eV
energy without entropy = -383.76059313 energy(sigma->0) = -383.73092926
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 364
total energy-change (2. order) : 0.1199344E-03 (-0.2373458E-04)
number of electron 184.0000019 magnetization
augmentation part 6.1569479 magnetization
Broyden mixing:
rms(total) = 0.77024E-02 rms(broyden)= 0.77017E-02
rms(prec ) = 0.87852E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4929
7.2360 4.7018 3.7510 2.4617 2.4617 0.8015 0.8015 1.0528 1.0528 1.2585
1.1275 1.1275 1.0698 1.0698 0.8948 0.8948 0.4294 0.7304 0.6010 0.6010
0.6088 0.4943 0.4943 0.1072
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15403.17950453
-Hartree energ DENC = -21746.98216823
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14354923
PAW double counting = 18935.59956340 -18791.15006626
entropy T*S EENTRO = 0.04357926
eigenvalues EBANDS = -2146.79164492
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.71597739 eV
energy without entropy = -383.75955665 energy(sigma->0) = -383.73050381
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 284
total energy-change (2. order) :-0.6255489E-04 (-0.5181883E-05)
number of electron 184.0000019 magnetization
augmentation part 6.1569723 magnetization
Broyden mixing:
rms(total) = 0.76229E-02 rms(broyden)= 0.76227E-02
rms(prec ) = 0.86826E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4765
7.2847 4.5574 3.7690 2.4708 2.4708 0.7766 0.8010 0.8010 1.0756 1.0756
1.2551 1.1111 1.1111 1.0779 1.0779 0.8761 0.8761 0.7394 0.7394 0.4294
0.5970 0.5970 0.4887 0.4887 0.3648
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15403.17950453
-Hartree energ DENC = -21747.00121706
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14331759
PAW double counting = 18935.73613202 -18791.28658627
entropy T*S EENTRO = 0.04380798
eigenvalues EBANDS = -2146.77270434
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.71603995 eV
energy without entropy = -383.75984793 energy(sigma->0) = -383.73064261
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) : 0.1526385E-04 (-0.3876190E-06)
number of electron 184.0000019 magnetization
augmentation part 6.1569336 magnetization
Broyden mixing:
rms(total) = 0.60269E-02 rms(broyden)= 0.60257E-02
rms(prec ) = 0.68818E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4902
7.2843 3.7652 3.2167 3.2167 2.4620 2.4620 0.8007 0.8007 1.0886 1.0886
1.2543 1.1160 1.1160 1.0785 1.0785 0.8677 0.8677 0.7365 0.6187 0.6187
0.6617 0.6617 0.4294 0.4859 0.4859 0.4834
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15403.17950453
-Hartree energ DENC = -21747.04223905
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14351828
PAW double counting = 18936.06053783 -18791.61099661
entropy T*S EENTRO = 0.04376190
eigenvalues EBANDS = -2146.73181716
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.71602468 eV
energy without entropy = -383.75978659 energy(sigma->0) = -383.73061198
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) : 0.1886740E-04 (-0.3442995E-05)
number of electron 184.0000019 magnetization
augmentation part 6.1568846 magnetization
Broyden mixing:
rms(total) = 0.55901E-02 rms(broyden)= 0.55894E-02
rms(prec ) = 0.63811E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4283
7.2846 3.7666 3.0763 3.0763 2.4621 2.4621 0.8007 0.8007 1.0888 1.0888
1.2531 1.1176 1.1176 1.0764 1.0764 0.8677 0.8677 0.7378 0.6651 0.6651
0.6226 0.6226 0.4862 0.4862 0.4294 0.4778 0.0863
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15403.17950453
-Hartree energ DENC = -21747.11556750
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14427093
PAW double counting = 18936.85174206 -18792.40238065
entropy T*S EENTRO = 0.04438364
eigenvalues EBANDS = -2146.65966442
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.71600581 eV
energy without entropy = -383.76038945 energy(sigma->0) = -383.73080036
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.8825369E-05 (-0.2395142E-05)
number of electron 184.0000019 magnetization
augmentation part 6.1568846 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15403.17950453
-Hartree energ DENC = -21747.12245446
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14430372
PAW double counting = 18936.90297471 -18792.45361568
entropy T*S EENTRO = 0.04447340
eigenvalues EBANDS = -2146.65290645
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.71601464 eV
energy without entropy = -383.76048804 energy(sigma->0) = -383.73083911
--------------------------------------------------------------------------------------------------------
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 -57.2878 2 -57.2967 3 -57.4177 4 -57.9390 5 -57.8495
6 -58.2638 7 -92.9430 8 -92.9978 9 -93.1611 10 -92.9692
11 -92.9401 12 -93.5507 13 -93.8297 14 -93.3870 15 -93.0190
16 -93.1173 17 -79.2400 18 -79.7375 19 -79.9418 20 -79.5738
21 -80.0042 22 -80.1067 23 -80.7721 24 -80.5190 25 -72.1204
26 -72.3249 27 -72.4862 28 -72.1538 29 -72.6158 30 -72.3873
31 -41.3863 32 -41.3028 33 -43.3191 34 -41.1132 35 -41.0745
36 -41.1372 37 -41.2418 38 -41.2198 39 -41.2203 40 -44.2441
41 -43.7730 42 -39.9260 43 -39.8411 44 -39.9952 45 -39.9797
46 -39.9065 47 -39.9584 48 -43.0340 49 -43.0480 50 -43.1628
51 -43.1776 52 -42.0345 53 -41.9579 54 -43.8999 55 -41.6452
56 -41.6094 57 -41.6854 58 -42.0802 59 -42.0513 60 -42.0274
61 -45.0846 62 -44.9404 63 -40.1527 64 -40.1120 65 -40.0910
66 -40.0660 67 -40.0628 68 -40.0510 69 -43.3502 70 -43.3140
71 -43.1369 72 -43.1456
E-fermi : -5.3378 XC(G=0): -1.0911 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2996 2.00000
2 -24.7765 2.00000
3 -24.5208 2.00000
4 -24.4356 2.00000
5 -24.0117 2.00000
6 -23.9976 2.00000
7 -23.8280 2.00000
8 -23.4676 2.00000
9 -20.7873 2.00000
10 -20.6493 2.00000
11 -20.5477 2.00000
12 -20.4715 2.00000
13 -19.7969 2.00000
14 -19.6756 2.00000
15 -17.5490 2.00000
16 -17.0776 2.00000
17 -16.8440 2.00000
18 -16.6727 2.00000
19 -16.3605 2.00000
20 -16.0420 2.00000
21 -14.1002 2.00000
22 -13.7030 2.00000
23 -13.5418 2.00000
24 -12.9945 2.00000
25 -12.9001 2.00000
26 -12.8465 2.00000
27 -12.7902 2.00000
28 -12.5656 2.00000
29 -12.2506 2.00000
30 -12.0101 2.00000
31 -11.8105 2.00000
32 -11.7523 2.00000
33 -11.6040 2.00000
34 -11.5570 2.00000
35 -11.5019 2.00000
36 -11.4467 2.00000
37 -10.8742 2.00000
38 -10.5016 2.00000
39 -10.4889 2.00000
40 -10.3114 2.00000
41 -10.1080 2.00000
42 -9.9838 2.00000
43 -9.8499 2.00000
44 -9.8005 2.00000
45 -9.7351 2.00000
46 -9.7138 2.00000
47 -9.6550 2.00000
48 -9.6126 2.00000
49 -9.4567 2.00000
50 -9.4380 2.00000
51 -9.3854 2.00000
52 -9.2665 2.00000
53 -9.1767 2.00000
54 -9.0928 2.00000
55 -9.0515 2.00000
56 -8.9696 2.00000
57 -8.8471 2.00000
58 -8.7857 2.00000
59 -8.7619 2.00000
60 -8.5809 2.00000
61 -8.5551 2.00000
62 -8.4744 2.00000
63 -8.3540 2.00000
64 -8.2684 2.00000
65 -8.2451 2.00000
66 -8.1617 2.00000
67 -8.0918 2.00000
68 -7.9055 2.00000
69 -7.8269 2.00000
70 -7.6919 2.00000
71 -7.5797 2.00000
72 -7.5174 2.00000
73 -7.4895 2.00000
74 -7.4211 2.00000
75 -7.4134 2.00000
76 -7.2653 2.00000
77 -7.1438 2.00000
78 -7.1332 2.00000
79 -6.9985 2.00000
80 -6.9869 2.00000
81 -6.8007 2.00000
82 -6.6280 2.00000
83 -6.5364 2.00000
84 -6.3876 2.00000
85 -6.3016 2.00000
86 -6.2381 2.00000
87 -6.2023 2.00000
88 -5.7848 2.00697
89 -5.7458 2.01404
90 -5.5391 2.05156
91 -5.5278 2.03822
92 -5.4696 1.88921
93 -1.0307 -0.00000
94 -0.5720 -0.00000
95 -0.4490 -0.00000
96 -0.3637 -0.00000
97 -0.3180 -0.00000
98 -0.2013 -0.00000
99 -0.1153 -0.00000
100 0.0887 0.00000
101 0.1325 0.00000
102 0.1726 0.00000
103 0.2318 0.00000
104 0.2607 0.00000
105 0.3189 0.00000
106 0.3553 0.00000
107 0.4013 0.00000
108 0.4529 0.00000
109 0.4894 0.00000
110 0.5141 0.00000
111 0.5420 0.00000
112 0.5769 0.00000
113 0.5902 0.00000
114 0.6039 0.00000
115 0.6643 0.00000
116 0.6935 0.00000
117 0.7093 0.00000
118 0.7361 0.00000
119 0.7868 0.00000
120 0.8440 0.00000
121 0.8556 0.00000
122 0.8673 0.00000
123 0.9208 0.00000
124 0.9465 0.00000
125 0.9599 0.00000
126 0.9810 0.00000
127 0.9883 0.00000
128 1.0354 0.00000
129 1.0560 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
10.162 13.512 0.001 -0.003 -0.001 -0.002 0.009 0.005
13.512 17.966 0.001 -0.004 -0.002 -0.003 0.012 0.006
0.001 0.001 -4.301 -0.002 0.001 8.416 0.004 -0.002
-0.003 -0.004 -0.002 -4.296 -0.002 0.004 8.408 0.003
-0.001 -0.002 0.001 -0.002 -4.295 -0.002 0.003 8.405
-0.002 -0.003 8.416 0.004 -0.002 -18.603 -0.008 0.004
0.009 0.012 0.004 8.408 0.003 -0.008 -18.587 -0.006
0.005 0.006 -0.002 0.003 8.405 0.004 -0.006 -18.582
total augmentation occupancy for first ion, spin component: 1
7.255 -3.073 0.059 -0.174 -0.108 0.008 -0.027 -0.017
-3.073 1.327 -0.043 0.140 0.082 -0.004 0.015 0.009
0.059 -0.043 1.592 -0.001 0.000 0.139 0.005 -0.003
-0.174 0.140 -0.001 1.596 -0.005 0.005 0.129 0.003
-0.108 0.082 0.000 -0.005 1.596 -0.003 0.003 0.126
0.008 -0.004 0.139 0.005 -0.003 0.012 0.001 -0.000
-0.027 0.015 0.005 0.129 0.003 0.001 0.011 0.001
-0.017 0.009 -0.003 0.003 0.126 -0.000 0.001 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 4854.38266 5105.17738 5443.60703 2070.97480 919.58312 -2143.27700
Hartree 6621.17057 7178.34052 7948.52122 1796.59300 749.46128 -1963.89187
E(xc) -723.01916 -723.71981 -724.90475 0.69577 0.40979 -0.19541
Local -13409.85318-14260.36709-15428.53707 -3840.67197 -1642.13870 4112.04183
n-local -64.77669 -63.19972 -66.68683 0.63096 0.57564 0.64764
augment 8.16781 9.82531 13.58410 -1.45772 -1.07946 -0.19503
Kinetic 2689.21944 2729.80426 2789.95617 -26.98205 -26.57401 -5.01156
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.9457872 -11.3764068 -11.6973830 -0.2172112 0.2376570 0.1186077
in kB -2.1265855 -2.0252246 -2.0823646 -0.0386679 0.0423076 0.0211145
external PRESSURE = -2.0780582 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
-----------------------------------------------------------------------------------------------
0.108E+03 -.272E+02 0.114E+03 -.106E+03 0.265E+02 -.111E+03 -.147E+01 0.660E+00 -.304E+01 -.237E-01 -.541E-02 0.398E-02
-.684E+01 0.156E+03 -.726E+02 0.576E+01 -.153E+03 0.717E+02 0.110E+01 -.288E+01 0.868E+00 -.366E-01 0.146E-02 0.479E-02
0.542E+01 0.128E+03 0.258E+02 -.701E+01 -.125E+03 -.253E+02 0.160E+01 -.253E+01 -.514E+00 -.202E-01 0.905E-02 0.474E-02
-.172E+03 -.222E+02 0.522E+02 0.169E+03 0.225E+02 -.501E+02 0.295E+01 -.245E+00 -.218E+01 -.430E-02 0.139E-01 0.431E-02
-.101E+03 0.427E+02 -.173E+03 0.999E+02 -.418E+02 0.170E+03 0.651E+00 -.914E+00 0.282E+01 -.741E-02 0.116E-01 0.108E-01
-.116E+03 -.942E+02 -.136E+03 0.115E+03 0.935E+02 0.133E+03 0.918E+00 0.681E+00 0.269E+01 -.541E-03 0.463E-02 0.167E-02
0.288E+02 0.298E+02 0.103E+01 -.251E+02 -.310E+02 -.111E+01 -.368E+01 0.115E+01 0.816E-01 -.364E-01 -.110E-01 0.329E-02
0.580E+02 0.203E+02 0.482E+02 -.581E+02 -.232E+02 -.494E+02 0.209E+00 0.284E+01 0.116E+01 -.161E-01 0.120E-02 0.224E-02
0.170E+03 -.138E+03 -.220E+02 -.172E+03 0.140E+03 0.229E+02 0.225E+01 -.216E+01 -.881E+00 -.335E-01 -.581E-01 0.152E-01
0.577E+02 0.713E+02 -.137E+03 -.573E+02 -.723E+02 0.139E+03 -.428E+00 0.957E+00 -.231E+01 -.207E-01 0.240E-01 -.405E-01
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-.112E+03 -.181E+02 -.484E+02 0.114E+03 0.195E+02 0.511E+02 -.171E+01 -.141E+01 -.277E+01 -.101E-01 0.150E-01 0.867E-02
-.119E+03 -.743E+02 -.335E+02 0.121E+03 0.727E+02 0.357E+02 -.205E+01 0.159E+01 -.221E+01 -.190E-02 0.776E-02 0.857E-03
-.143E+02 0.309E+02 0.188E+03 0.131E+02 -.322E+02 -.191E+03 0.122E+01 0.127E+01 0.335E+01 -.233E-01 0.421E-01 -.121E-01
0.247E+02 0.136E+03 -.662E+02 -.265E+02 -.138E+03 0.678E+02 0.184E+01 0.116E+01 -.169E+01 -.132E-01 0.105E-01 0.501E-01
-.144E+03 0.153E+03 -.511E+02 0.145E+03 -.154E+03 0.520E+02 -.161E+01 0.976E+00 -.940E+00 0.362E-02 -.151E-01 0.210E-01
0.842E+02 -.197E+03 -.273E+03 -.111E+03 0.205E+03 0.300E+03 0.267E+02 -.752E+01 -.266E+02 -.341E-01 -.164E-01 0.972E-03
0.164E+03 -.639E+02 0.680E+02 -.165E+03 0.623E+02 -.824E+02 0.941E+00 0.163E+01 0.143E+02 -.717E-01 -.445E-01 0.194E-01
-.150E+02 -.153E+03 -.219E+03 -.141E+02 0.153E+03 0.239E+03 0.291E+02 -.313E-01 -.202E+02 -.178E-01 -.156E-02 0.577E-02
0.122E+03 -.204E+03 0.251E+03 -.152E+03 0.221E+03 -.268E+03 0.306E+02 -.168E+02 0.164E+02 -.197E-01 0.146E-02 -.206E-02
0.115E+03 -.818E+02 0.809E+01 -.143E+03 0.590E+02 -.702E+01 0.280E+02 0.227E+02 -.107E+01 -.203E-01 0.124E-01 0.487E-02
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0.118E+03 -.230E+03 0.281E+02 -.133E+03 0.200E+03 -.301E+02 0.145E+02 0.303E+02 0.206E+01 -.714E-02 0.102E-01 0.110E-02
-.212E+03 -.206E+03 0.187E+03 0.206E+03 0.194E+03 -.223E+03 0.638E+01 0.113E+02 0.357E+02 0.347E-02 0.115E-01 -.224E-02
0.126E+03 0.526E+02 -.523E+02 -.125E+03 -.536E+02 0.527E+02 -.588E+00 0.963E+00 -.372E+00 -.354E-01 -.537E-03 -.574E-02
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0.189E+03 -.199E+02 -.107E+03 -.185E+03 0.110E+02 0.119E+03 -.417E+01 0.893E+01 -.111E+02 0.290E-01 -.132E-01 -.124E-01
-.701E+02 0.127E+03 0.338E+02 0.702E+02 -.128E+03 -.344E+02 -.201E+00 0.860E+00 0.574E+00 -.117E-01 0.288E-01 0.219E-01
-.250E+03 0.570E+02 0.561E+02 0.254E+03 -.684E+02 -.509E+02 -.324E+01 0.114E+02 -.520E+01 0.934E-02 0.196E-01 -.849E-02
0.634E+02 0.180E+03 0.834E+02 -.690E+02 -.185E+03 -.702E+02 0.568E+01 0.453E+01 -.130E+02 -.165E-01 -.323E-02 -.217E-01
0.392E+02 0.370E+02 0.703E+02 -.407E+02 -.404E+02 -.740E+02 0.148E+01 0.338E+01 0.377E+01 -.680E-02 -.141E-02 0.626E-03
0.523E+02 -.702E+02 0.391E+02 -.546E+02 0.748E+02 -.403E+02 0.226E+01 -.461E+01 0.126E+01 -.569E-02 -.101E-02 0.501E-03
-.599E+02 -.623E+02 -.342E+02 0.672E+02 0.654E+02 0.332E+02 -.736E+01 -.313E+01 0.100E+01 -.271E-02 -.104E-02 0.355E-03
0.131E+02 0.760E+02 0.292E+02 -.144E+02 -.798E+02 -.328E+02 0.127E+01 0.380E+01 0.357E+01 -.100E-01 0.538E-03 0.789E-03
0.184E+02 0.456E+02 -.695E+02 -.207E+02 -.470E+02 0.742E+02 0.228E+01 0.139E+01 -.467E+01 -.102E-01 0.392E-03 0.144E-02
-.517E+02 0.379E+02 -.318E+02 0.570E+02 -.380E+02 0.326E+02 -.531E+01 0.158E+00 -.776E+00 -.537E-02 0.600E-03 0.172E-02
-.428E+02 0.187E+02 0.791E-01 0.481E+02 -.178E+02 -.314E+00 -.529E+01 -.877E+00 0.239E+00 -.458E-02 0.295E-02 0.155E-02
0.235E+02 0.504E+02 0.617E+02 -.248E+02 -.528E+02 -.663E+02 0.136E+01 0.240E+01 0.460E+01 -.584E-02 0.251E-02 0.508E-03
0.391E+01 0.668E+02 -.412E+02 -.479E+01 -.703E+02 0.452E+02 0.886E+00 0.351E+01 -.399E+01 -.528E-02 0.174E-02 0.201E-02
-.808E+02 -.491E+02 -.451E+02 0.884E+02 0.518E+02 0.461E+02 -.771E+01 -.263E+01 -.966E+00 -.339E-02 -.214E-03 0.709E-03
-.625E+02 -.319E+02 0.521E+02 0.704E+02 0.326E+02 -.537E+02 -.794E+01 -.690E+00 0.157E+01 -.359E-02 0.716E-03 -.347E-04
0.257E+02 -.493E+02 -.380E+02 -.258E+02 0.511E+02 0.405E+02 0.528E-01 -.186E+01 -.246E+01 -.637E-02 -.121E-01 -.167E-02
0.533E+02 -.399E+02 0.319E+02 -.551E+02 0.411E+02 -.342E+02 0.179E+01 -.117E+01 0.224E+01 -.941E-03 -.112E-01 0.582E-02
0.219E+02 0.527E+02 -.277E+02 -.223E+02 -.558E+02 0.282E+02 0.423E+00 0.304E+01 -.491E+00 -.588E-03 0.120E-01 -.667E-02
-.763E+01 -.622E+01 -.514E+02 0.964E+01 0.743E+01 0.535E+02 -.199E+01 -.120E+01 -.209E+01 -.903E-02 -.140E-02 -.959E-02
-.131E+02 0.554E+02 -.183E+01 0.158E+02 -.569E+02 0.202E+01 -.267E+01 0.153E+01 -.190E+00 -.109E-01 0.949E-02 0.583E-03
0.473E+02 0.504E+02 -.464E+01 -.496E+02 -.523E+02 0.544E+01 0.231E+01 0.188E+01 -.806E+00 0.524E-02 0.122E-01 0.381E-03
-.316E+02 -.282E+01 0.686E+02 0.374E+02 0.482E+01 -.724E+02 -.575E+01 -.199E+01 0.387E+01 -.138E-01 -.313E-02 0.128E-01
0.874E+02 -.224E+02 0.490E+02 -.933E+02 0.256E+02 -.514E+02 0.595E+01 -.323E+01 0.239E+01 0.117E-01 -.542E-02 0.104E-01
0.329E+02 -.792E+02 -.321E+02 -.331E+02 0.862E+02 0.338E+02 0.174E+00 -.699E+01 -.170E+01 0.461E-02 -.235E-01 -.730E-02
0.924E+02 0.176E+02 0.230E+02 -.984E+02 -.196E+02 -.264E+02 0.597E+01 0.201E+01 0.345E+01 0.235E-01 0.469E-02 0.769E-02
-.961E+02 0.145E+02 -.748E+01 0.101E+03 -.163E+02 0.877E+01 -.479E+01 0.177E+01 -.129E+01 0.645E-04 0.385E-02 0.150E-02
-.345E+02 -.953E+01 0.824E+02 0.345E+02 0.958E+01 -.877E+02 0.631E-01 -.471E-01 0.528E+01 -.111E-02 0.372E-02 -.698E-03
0.205E+02 -.938E+02 0.960E+01 -.202E+02 0.102E+03 -.102E+02 -.292E+00 -.785E+01 0.571E+00 -.233E-02 0.124E-02 0.426E-03
-.765E+02 0.359E+02 -.382E+02 0.812E+02 -.386E+02 0.385E+02 -.468E+01 0.263E+01 -.253E+00 -.161E-02 0.351E-02 0.397E-02
0.183E+02 0.470E+02 -.557E+02 -.221E+02 -.505E+02 0.573E+02 0.381E+01 0.350E+01 -.152E+01 -.225E-02 0.272E-02 0.296E-02
-.219E+02 -.320E+02 -.760E+02 0.220E+02 0.359E+02 0.797E+02 -.123E+00 -.390E+01 -.367E+01 -.123E-02 0.143E-02 0.202E-02
-.132E+02 -.758E+02 -.406E+02 0.125E+02 0.809E+02 0.420E+02 0.760E+00 -.511E+01 -.140E+01 -.279E-03 0.119E-02 0.547E-03
-.847E+02 -.572E+01 -.327E+02 0.899E+02 0.461E+01 0.334E+02 -.522E+01 0.111E+01 -.748E+00 0.102E-02 0.106E-02 0.822E-03
0.342E+01 0.658E+01 -.699E+02 -.620E+01 -.955E+01 0.734E+02 0.278E+01 0.297E+01 -.356E+01 -.702E-03 0.587E-03 0.156E-02
0.440E+02 -.120E+03 0.788E+01 -.468E+02 0.128E+03 -.832E+01 0.287E+01 -.779E+01 0.443E+00 -.848E-03 0.467E-03 0.135E-03
-.807E+02 -.953E+02 -.180E+02 0.854E+02 0.101E+03 0.210E+02 -.470E+01 -.617E+01 -.297E+01 0.386E-03 0.584E-03 -.595E-03
0.331E+02 0.593E+01 0.464E+02 -.361E+02 -.598E+01 -.473E+02 0.295E+01 0.424E-01 0.901E+00 -.754E-02 0.774E-02 -.270E-02
-.316E+02 -.651E+01 0.638E+02 0.334E+02 0.718E+01 -.662E+02 -.181E+01 -.668E+00 0.242E+01 -.335E-02 0.748E-02 -.617E-02
-.143E+02 0.543E+02 -.348E+02 0.154E+02 -.564E+02 0.367E+02 -.117E+01 0.211E+01 -.191E+01 -.264E-03 -.590E-02 0.104E-01
0.281E+02 0.201E+02 -.219E+02 -.304E+02 -.185E+02 0.233E+02 0.233E+01 -.156E+01 -.139E+01 -.938E-02 0.621E-02 0.827E-02
-.374E+02 0.233E+02 -.495E+02 0.380E+02 -.231E+02 0.525E+02 -.567E+00 -.223E+00 -.301E+01 0.276E-03 -.135E-02 0.107E-01
-.325E+02 0.595E+02 0.879E+01 0.327E+02 -.624E+02 -.963E+01 -.272E+00 0.293E+01 0.846E+00 0.177E-02 -.894E-02 0.147E-02
-.746E+02 -.492E+02 -.251E+02 0.775E+02 0.548E+02 0.283E+02 -.289E+01 -.574E+01 -.325E+01 0.728E-02 0.125E-01 0.528E-02
-.469E+02 0.519E+01 0.873E+02 0.475E+02 -.483E+01 -.944E+02 -.683E+00 -.368E+00 0.715E+01 0.365E-02 0.287E-02 -.143E-01
0.582E+02 -.437E+01 0.624E+02 -.631E+02 0.766E+01 -.668E+02 0.484E+01 -.327E+01 0.430E+01 -.248E-01 0.130E-01 -.208E-01
-.324E+02 0.788E+02 0.511E+02 0.361E+02 -.839E+02 -.547E+02 -.367E+01 0.512E+01 0.355E+01 0.107E-01 -.228E-01 -.170E-01
-----------------------------------------------------------------------------------------------
-.104E+03 -.628E+02 0.555E+01 0.213E-12 0.540E-12 0.497E-13 0.104E+03 0.627E+02 -.567E+01 -.570E+00 0.169E+00 0.148E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.74589 10.93199 6.20981 -0.008778 0.001382 -0.004146
10.60926 8.69650 8.39172 -0.014058 0.004658 0.000146
13.53147 9.54287 5.92674 -0.008027 0.003559 0.006182
18.97929 12.91981 5.23486 -0.002613 0.003681 -0.003143
18.01706 11.03282 7.51959 -0.013622 0.004983 0.002243
19.35654 15.03015 7.53988 -0.002564 0.000003 0.000909
10.04317 10.40195 7.87038 0.011855 0.005989 0.004686
12.59512 11.14854 6.14586 0.030626 -0.025939 -0.004070
6.88200 10.45728 8.38304 0.000422 0.042811 -0.008545
5.62045 8.72905 10.50870 0.016322 0.003540 0.006964
6.30889 7.54002 7.77028 0.003942 -0.000532 0.003993
17.68574 11.66949 5.79509 -0.005348 -0.001572 -0.002855
18.81043 14.68972 5.78261 -0.011880 -0.013479 0.003863
17.52002 9.17329 3.69355 0.024322 -0.044661 0.016598
16.58754 6.48322 4.69031 0.019340 0.001584 -0.056760
19.53200 7.10533 4.71920 0.027169 -0.002824 -0.004573
10.43794 11.53714 9.00987 0.033514 0.016237 -0.006603
8.39409 10.37280 7.76281 -0.010830 -0.000538 -0.007182
12.98366 11.84097 7.63136 0.067941 0.025298 0.028977
12.99180 12.17807 4.90358 0.070314 0.017357 -0.012777
16.17568 12.37688 5.70828 -0.007068 -0.022954 -0.004524
17.71191 10.37832 4.78924 -0.001092 0.012554 0.008499
17.16520 14.98596 5.61057 -0.002211 0.000335 0.005592
19.64274 15.67701 4.73404 -0.004283 0.004722 -0.003804
6.29301 8.89546 8.89588 0.002497 -0.016890 -0.004852
6.12707 7.96292 6.11350 -0.013736 0.006640 -0.002352
4.10767 9.51079 10.81106 0.006769 0.002770 -0.005123
17.89762 7.61116 4.33897 -0.080365 0.010691 -0.010026
20.76421 8.02805 3.95205 0.044599 0.056962 -0.042012
15.86924 5.62188 3.38493 0.036784 0.023507 0.147632
10.44467 10.21647 5.42609 0.008066 -0.003580 -0.001526
10.27659 11.89847 5.95408 0.008049 -0.003284 -0.002462
11.33646 11.90236 8.86817 -0.028980 -0.016738 0.005049
10.34909 7.92498 7.65144 -0.006231 -0.003557 -0.008054
10.13797 8.41846 9.34673 -0.008188 0.002056 0.001554
11.69891 8.67140 8.54164 0.007455 0.001946 0.002407
14.61498 9.73171 5.88184 -0.000303 -0.009172 0.005961
13.24463 9.05583 4.98204 0.006797 -0.005947 0.006435
13.34487 8.83266 6.74523 0.000780 -0.000501 -0.001838
13.90417 12.14317 7.72497 -0.064919 -0.023690 -0.003539
13.95180 12.24234 4.73341 -0.054309 -0.004107 0.029732
6.83138 11.34131 9.58796 -0.000603 -0.002525 -0.010674
6.01406 11.01923 7.30838 0.002075 -0.002059 0.005237
5.41928 7.26755 10.72265 0.002980 0.000023 -0.002135
6.56688 9.31228 11.49915 0.009448 0.002956 -0.002888
7.60705 6.80854 7.85812 0.001217 0.000015 0.002767
5.18055 6.64893 8.17054 -0.003735 0.002351 -0.000804
6.93719 8.25678 5.57382 0.008705 0.000455 -0.007613
5.28741 8.43257 5.78229 0.006495 -0.001184 -0.001503
4.08349 10.50280 11.03643 0.004654 0.008107 0.001264
3.26590 9.23386 10.31031 -0.003724 -0.001562 -0.000938
19.98144 12.55200 5.51533 -0.009126 -0.001816 -0.000786
18.95619 12.93620 4.12998 -0.005417 -0.000778 0.002059
16.23778 13.35781 5.63810 -0.005136 0.011273 -0.003509
18.98024 10.50134 7.56224 -0.002812 0.000827 0.003151
17.23369 10.32239 7.82469 -0.007215 0.002713 0.003014
18.04354 11.84425 8.26264 -0.008926 0.004002 -0.002825
19.19896 16.08568 7.81268 -0.000617 -0.001375 0.001112
20.42416 14.80183 7.68045 0.000289 -0.002867 -0.000209
18.78674 14.41908 8.25587 -0.001851 -0.002159 0.000603
16.85408 15.90368 5.56584 -0.002821 -0.001075 0.000190
20.18187 16.38986 5.10925 -0.003424 -0.004073 -0.001989
16.09065 9.13290 3.26341 -0.010607 -0.002661 -0.002927
18.39530 9.49477 2.53031 -0.002383 0.003971 -0.003330
17.18583 5.46899 5.60883 0.003424 -0.003607 -0.003001
15.48379 7.23957 5.34159 0.002927 -0.002479 -0.002715
19.81024 7.22723 6.18129 0.005618 0.002243 0.012050
19.64779 5.67672 4.29700 0.003827 0.005132 0.004602
21.16285 8.84596 4.40599 -0.024583 -0.049960 -0.027072
20.85283 8.08785 2.93998 -0.011809 -0.003730 0.067596
15.20387 6.08572 2.77546 -0.059773 0.035706 -0.065710
16.39182 4.91378 2.87932 0.034744 -0.049157 -0.049675
-----------------------------------------------------------------------------------
total drift: 0.021167 0.095720 0.026173
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.7160146402 eV
energy without entropy= -383.7604880414 energy(sigma->0) = -383.73083911
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.504 0.017 2.194
3 0.672 1.504 0.017 2.194
4 0.671 1.493 0.013 2.177
5 0.672 1.505 0.017 2.194
6 0.671 1.505 0.017 2.193
7 0.666 0.957 0.332 1.956
8 0.673 0.961 0.317 1.950
9 0.673 0.965 0.275 1.913
10 0.679 0.981 0.235 1.895
11 0.680 0.980 0.236 1.896
12 0.664 0.956 0.334 1.954
13 0.672 0.959 0.317 1.948
14 0.671 0.965 0.278 1.915
15 0.678 0.982 0.236 1.896
16 0.679 0.980 0.240 1.898
17 1.245 2.946 0.011 4.201
18 1.233 2.980 0.004 4.217
19 1.243 2.945 0.010 4.198
20 1.246 2.940 0.011 4.197
21 1.243 2.945 0.010 4.198
22 1.230 2.990 0.004 4.224
23 1.241 2.954 0.010 4.205
24 1.245 2.944 0.010 4.200
25 0.976 2.186 0.006 3.168
26 0.962 2.239 0.014 3.214
27 0.964 2.229 0.014 3.207
28 0.974 2.198 0.006 3.178
29 0.959 2.243 0.013 3.216
30 0.963 2.243 0.014 3.220
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.149 0.006 0.000 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.164
38 0.162 0.002 0.000 0.164
39 0.162 0.002 0.000 0.164
40 0.154 0.006 0.000 0.160
41 0.152 0.006 0.000 0.158
42 0.152 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.152 0.001 0.000 0.152
45 0.151 0.001 0.000 0.152
46 0.151 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 0.160
54 0.146 0.006 0.000 0.153
55 0.161 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 0.163
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.153
64 0.152 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 0.153
69 0.161 0.004 0.000 0.165
70 0.161 0.004 0.000 0.165
71 0.161 0.004 0.000 0.166
72 0.162 0.004 0.000 0.166
--------------------------------------------------
tot 33.08 55.78 3.04 91.90
total amount of memory used by VASP MPI-rank0 1508472. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7994. 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): 319.089
User time (sec): 313.032
System time (sec): 6.058
Elapsed time (sec): 319.374
Maximum memory used (kb): 2939332.
Average memory used (kb): N/A
Minor page faults: 244465
Major page faults: 0
Voluntary context switches: 4450