./iterations/neb0_image01_iter14_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 00:56:04
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 35 1.10 34 1.10 7 1.87
3 0.451 0.477 0.395- 39 1.10 38 1.10 37 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 0.558 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 1.49 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 0.385- 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- 68 1.49 67 1.49 29 1.72 28 1.75
17 0.348 0.577 0.601- 33 0.98 7 1.66
18 0.280 0.518 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- 70 1.01 69 1.02 16 1.72
30 0.529 0.281 0.226- 71 1.02 72 1.02 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 0.315- 20 0.98
42 0.228 0.567 0.639- 9 1.49
43 0.201 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 0.575 0.516 0.522- 5 1.10
57 0.602 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 0.820 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 1.01
71 0.507 0.304 0.185- 30 1.02
72 0.546 0.246 0.192- 30 1.02
LATTYP: Found a simple orthorhombic cell.
ALAT = 15.0000000000
B/A-ratio = 1.3333333333
C/A-ratio = 2.0000000000
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, -15.0000000000)
A2 = ( 0.0000000000, 20.0000000000, 0.0000000000)
A3 = ( 30.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 9000.0000
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
position of ions in fractional coordinates (direct lattice)
0.358084740 0.546652320 0.414090500
0.353726820 0.434847430 0.559435420
0.450988260 0.477335660 0.395033790
0.632698260 0.646001900 0.348971420
0.600652650 0.551535970 0.501261620
0.645221450 0.751514460 0.502660180
0.334757610 0.520044400 0.524739200
0.419748690 0.557513490 0.409633720
0.229379500 0.522826760 0.559000460
0.187281400 0.436407880 0.700658610
0.210296420 0.376994110 0.518123630
0.589601970 0.583485350 0.386370460
0.627070200 0.734460940 0.385472840
0.583992850 0.458618480 0.246296970
0.552879740 0.324174810 0.312728010
0.651046150 0.355161880 0.314565620
0.347932750 0.576822170 0.600745470
0.279886740 0.518363790 0.517707690
0.432736320 0.592330730 0.508546570
0.432887590 0.608855480 0.326647480
0.539289110 0.618994220 0.380794100
0.590389350 0.518994270 0.319316280
0.572239760 0.749303860 0.373907670
0.654867710 0.783782400 0.315623240
0.209726870 0.444711360 0.593167650
0.204235110 0.398300350 0.407698060
0.136855450 0.475506020 0.720726480
0.596548020 0.380568360 0.289208690
0.692159480 0.401362840 0.263394010
0.528939570 0.281107380 0.226031540
0.348106270 0.510916700 0.361725970
0.342503190 0.595002820 0.397031570
0.377847200 0.595218620 0.591164130
0.345032810 0.396247100 0.510134270
0.338026420 0.421004670 0.623107290
0.390050600 0.433589190 0.569413150
0.487111490 0.486807340 0.391908510
0.441431850 0.452978340 0.332038540
0.444874890 0.441723560 0.449502060
0.463460900 0.607163200 0.514830480
0.464870120 0.611900380 0.315222320
0.227708450 0.567000880 0.639243410
0.200535630 0.550940670 0.487336960
0.180583560 0.363327790 0.714896960
0.218831500 0.465605850 0.766650900
0.253587280 0.340473660 0.523929510
0.172712350 0.332361720 0.544703040
0.231211370 0.412849800 0.371618920
0.176210100 0.421605660 0.385490200
0.136076530 0.525088250 0.735800730
0.108809320 0.461690510 0.687241020
0.666117660 0.627622790 0.367702800
0.631953600 0.646771340 0.275291900
0.541475190 0.668054780 0.375951620
0.632775310 0.524951380 0.503989070
0.574553070 0.516003460 0.521578540
0.601555440 0.592070530 0.550830010
0.639961760 0.804285150 0.520815130
0.680812770 0.740111280 0.512007300
0.626233240 0.720956440 0.550385300
0.561791320 0.795165970 0.371038100
0.672742770 0.819510320 0.340680040
0.536332700 0.456660630 0.217577490
0.613206610 0.474664530 0.168739990
0.572835880 0.273434580 0.374017270
0.516090070 0.362111190 0.356105340
0.660335190 0.361263160 0.412109420
0.654849760 0.283721250 0.286466240
0.705348470 0.442188920 0.293768290
0.695076740 0.404314000 0.196104320
0.506791570 0.304355980 0.184906430
0.546380830 0.245642810 0.191939690
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)
0.35808474 0.54665232 0.41409050
0.35372682 0.43484743 0.55943542
0.45098826 0.47733566 0.39503379
0.63269826 0.64600190 0.34897142
0.60065265 0.55153597 0.50126162
0.64522145 0.75151446 0.50266018
0.33475761 0.52004440 0.52473920
0.41974869 0.55751349 0.40963372
0.22937950 0.52282676 0.55900046
0.18728140 0.43640788 0.70065861
0.21029642 0.37699411 0.51812363
0.58960197 0.58348535 0.38637046
0.62707020 0.73446094 0.38547284
0.58399285 0.45861848 0.24629697
0.55287974 0.32417481 0.31272801
0.65104615 0.35516188 0.31456562
0.34793275 0.57682217 0.60074547
0.27988674 0.51836379 0.51770769
0.43273632 0.59233073 0.50854657
0.43288759 0.60885548 0.32664748
0.53928911 0.61899422 0.38079410
0.59038935 0.51899427 0.31931628
0.57223976 0.74930386 0.37390767
0.65486771 0.78378240 0.31562324
0.20972687 0.44471136 0.59316765
0.20423511 0.39830035 0.40769806
0.13685545 0.47550602 0.72072648
0.59654802 0.38056836 0.28920869
0.69215948 0.40136284 0.26339401
0.52893957 0.28110738 0.22603154
0.34810627 0.51091670 0.36172597
0.34250319 0.59500282 0.39703157
0.37784720 0.59521862 0.59116413
0.34503281 0.39624710 0.51013427
0.33802642 0.42100467 0.62310729
0.39005060 0.43358919 0.56941315
0.48711149 0.48680734 0.39190851
0.44143185 0.45297834 0.33203854
0.44487489 0.44172356 0.44950206
0.46346090 0.60716320 0.51483048
0.46487012 0.61190038 0.31522232
0.22770845 0.56700088 0.63924341
0.20053563 0.55094067 0.48733696
0.18058356 0.36332779 0.71489696
0.21883150 0.46560585 0.76665090
0.25358728 0.34047366 0.52392951
0.17271235 0.33236172 0.54470304
0.23121137 0.41284980 0.37161892
0.17621010 0.42160566 0.38549020
0.13607653 0.52508825 0.73580073
0.10880932 0.46169051 0.68724102
0.66611766 0.62762279 0.36770280
0.63195360 0.64677134 0.27529190
0.54147519 0.66805478 0.37595162
0.63277531 0.52495138 0.50398907
0.57455307 0.51600346 0.52157854
0.60155544 0.59207053 0.55083001
0.63996176 0.80428515 0.52081513
0.68081277 0.74011128 0.51200730
0.62623324 0.72095644 0.55038530
0.56179132 0.79516597 0.37103810
0.67274277 0.81951032 0.34068004
0.53633270 0.45666063 0.21757749
0.61320661 0.47466453 0.16873999
0.57283588 0.27343458 0.37401727
0.51609007 0.36211119 0.35610534
0.66033519 0.36126316 0.41210942
0.65484976 0.28372125 0.28646624
0.70534847 0.44218892 0.29376829
0.69507674 0.40431400 0.19610432
0.50679157 0.30435598 0.18490643
0.54638083 0.24564281 0.19193969
position of ions in cartesian coordinates (Angst):
10.74254220 10.93304640 6.21135750
10.61180460 8.69694860 8.39153130
13.52964780 9.54671320 5.92550685
18.98094780 12.92003800 5.23457130
18.01957950 11.03071940 7.51892430
19.35664350 15.03028920 7.53990270
10.04272830 10.40088800 7.87108800
12.59246070 11.15026980 6.14450580
6.88138500 10.45653520 8.38500690
5.61844200 8.72815760 10.50987915
6.30889260 7.53988220 7.77185445
17.68805910 11.66970700 5.79555690
18.81210600 14.68921880 5.78209260
17.51978550 9.17236960 3.69445455
16.58639220 6.48349620 4.69092015
19.53138450 7.10323760 4.71848430
10.43798250 11.53644340 9.01118205
8.39660220 10.36727580 7.76561535
12.98208960 11.84661460 7.62819855
12.98662770 12.17710960 4.89971220
16.17867330 12.37988440 5.71191150
17.71168050 10.37988540 4.78974420
17.16719280 14.98607720 5.60861505
19.64603130 15.67564800 4.73434860
6.29180610 8.89422720 8.89751475
6.12705330 7.96600700 6.11547090
4.10566350 9.51012040 10.81089720
17.89644060 7.61136720 4.33813035
20.76478440 8.02725680 3.95091015
15.86818710 5.62214760 3.39047310
10.44318810 10.21833400 5.42588955
10.27509570 11.90005640 5.95547355
11.33541600 11.90437240 8.86746195
10.35098430 7.92494200 7.65201405
10.14079260 8.42009340 9.34660935
11.70151800 8.67178380 8.54119725
14.61334470 9.73614680 5.87862765
13.24295550 9.05956680 4.98057810
13.34624670 8.83447120 6.74253090
13.90382700 12.14326400 7.72245720
13.94610360 12.23800760 4.72833480
6.83125350 11.34001760 9.58865115
6.01606890 11.01881340 7.31005440
5.41750680 7.26655580 10.72345440
6.56494500 9.31211700 11.49976350
7.60761840 6.80947320 7.85894265
5.18137050 6.64723440 8.17054560
6.93634110 8.25699600 5.57428380
5.28630300 8.43211320 5.78235300
4.08229590 10.50176500 11.03701095
3.26427960 9.23381020 10.30861530
19.98352980 12.55245580 5.51554200
18.95860800 12.93542680 4.12937850
16.24425570 13.36109560 5.63927430
18.98325930 10.49902760 7.55983605
17.23659210 10.32006920 7.82367810
18.04666320 11.84141060 8.26245015
19.19885280 16.08570300 7.81222695
20.42438310 14.80222560 7.68010950
18.78699720 14.41912880 8.25577950
16.85373960 15.90331940 5.56557150
20.18228310 16.39020640 5.11020060
16.08998100 9.13321260 3.26366235
18.39619830 9.49329060 2.53109985
17.18507640 5.46869160 5.61025905
15.48270210 7.24222380 5.34158010
19.81005570 7.22526320 6.18164130
19.64549280 5.67442500 4.29699360
21.16045410 8.84377840 4.40652435
20.85230220 8.08628000 2.94156480
15.20374710 6.08711960 2.77359645
16.39142490 4.91285620 2.87909535
--------------------------------------------------------------------------------------------------------
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 4249 (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) : 0.1509392E+04 (-0.4351489E+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 = 15401.21759779
-Hartree energ DENC = -20919.76483851
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.78520923
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.00113258
eigenvalues EBANDS = -1041.69483158
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1509.39195654 eV
energy without entropy = 1509.39308912 energy(sigma->0) = 1509.39233407
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 428
total energy-change (2. order) :-0.1256482E+04 (-0.1178727E+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 = 15401.21759779
-Hartree energ DENC = -20919.76483851
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.78520923
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04059886
eigenvalues EBANDS = -2298.21809025
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 252.91042930 eV
energy without entropy = 252.86983045 energy(sigma->0) = 252.89689635
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) :-0.6080960E+03 (-0.6042592E+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 = 15401.21759779
-Hartree energ DENC = -20919.76483851
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.78520923
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01940282
eigenvalues EBANDS = -2906.29291726
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -355.18559374 eV
energy without entropy = -355.20499656 energy(sigma->0) = -355.19206135
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.7808116E+02 (-0.7775672E+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 = 15401.21759779
-Hartree energ DENC = -20919.76483851
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.78520923
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03371228
eigenvalues EBANDS = -2984.38839142
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.26675844 eV
energy without entropy = -433.30047072 energy(sigma->0) = -433.27799587
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) :-0.1840688E+01 (-0.1837658E+01)
number of electron 183.9999998 magnetization
augmentation part 8.2885606 magnetization
Broyden mixing:
rms(total) = 0.42610E+01 rms(broyden)= 0.42584E+01
rms(prec ) = 0.44206E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15401.21759779
-Hartree energ DENC = -20919.76483851
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.78520923
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03417538
eigenvalues EBANDS = -2986.22954296
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.10744688 eV
energy without entropy = -435.14162226 energy(sigma->0) = -435.11883868
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.4590943E+02 (-0.1491201E+02)
number of electron 183.9999998 magnetization
augmentation part 6.4034364 magnetization
Broyden mixing:
rms(total) = 0.20819E+01 rms(broyden)= 0.20811E+01
rms(prec ) = 0.21195E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1512
1.1512
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15401.21759779
-Hartree energ DENC = -21346.18523883
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.11060600
PAW double counting = 10127.97986041 -9982.48826844
entropy T*S EENTRO = 0.04413476
eigenvalues EBANDS = -2534.11841320
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.19801592 eV
energy without entropy = -389.24215068 energy(sigma->0) = -389.21272751
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.3450200E+01 (-0.1264653E+01)
number of electron 184.0000000 magnetization
augmentation part 6.1082765 magnetization
Broyden mixing:
rms(total) = 0.10396E+01 rms(broyden)= 0.10393E+01
rms(prec ) = 0.10649E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2873
1.2873 1.2873
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15401.21759779
-Hartree energ DENC = -21486.49831652
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.31667616
PAW double counting = 15046.67696511 -14901.91609928
entropy T*S EENTRO = 0.05248833
eigenvalues EBANDS = -2397.83883305
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.74781587 eV
energy without entropy = -385.80030420 energy(sigma->0) = -385.76531198
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1404628E+01 (-0.3177620E+00)
number of electron 183.9999999 magnetization
augmentation part 6.2037588 magnetization
Broyden mixing:
rms(total) = 0.43140E+00 rms(broyden)= 0.43134E+00
rms(prec ) = 0.44989E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4680
2.2622 1.0708 1.0708
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15401.21759779
-Hartree energ DENC = -21556.50831622
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.25904082
PAW double counting = 17246.72638602 -17102.18351499
entropy T*S EENTRO = 0.01721597
eigenvalues EBANDS = -2330.11330311
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.34318812 eV
energy without entropy = -384.36040409 energy(sigma->0) = -384.34892678
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.5699501E+00 (-0.6807513E-01)
number of electron 183.9999999 magnetization
augmentation part 6.1757042 magnetization
Broyden mixing:
rms(total) = 0.97231E-01 rms(broyden)= 0.97152E-01
rms(prec ) = 0.11692E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3780
2.2833 1.0126 1.0126 1.2035
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15401.21759779
-Hartree energ DENC = -21637.60045463
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.43651417
PAW double counting = 18927.24776981 -18783.00857516
entropy T*S EENTRO = 0.02565868
eigenvalues EBANDS = -2252.33345431
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.77323805 eV
energy without entropy = -383.79889674 energy(sigma->0) = -383.78179095
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) : 0.5750467E-01 (-0.1444315E-01)
number of electron 183.9999999 magnetization
augmentation part 6.1644320 magnetization
Broyden mixing:
rms(total) = 0.74769E-01 rms(broyden)= 0.74684E-01
rms(prec ) = 0.90601E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2645
2.2754 1.2987 0.9799 0.9799 0.7885
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15401.21759779
-Hartree energ DENC = -21659.14058446
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.02714999
PAW double counting = 19007.36899871 -18863.09050763
entropy T*S EENTRO = 0.02865190
eigenvalues EBANDS = -2231.36874527
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.71573338 eV
energy without entropy = -383.74438528 energy(sigma->0) = -383.72528401
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1707868E-01 (-0.6892288E-02)
number of electron 183.9999999 magnetization
augmentation part 6.1620720 magnetization
Broyden mixing:
rms(total) = 0.57000E-01 rms(broyden)= 0.56904E-01
rms(prec ) = 0.72691E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2973
2.0551 2.0551 1.1270 1.1270 0.8851 0.5344
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15401.21759779
-Hartree energ DENC = -21669.25505818
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.21681739
PAW double counting = 19010.44111117 -18866.12292939
entropy T*S EENTRO = 0.02849695
eigenvalues EBANDS = -2221.46639602
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.69865470 eV
energy without entropy = -383.72715165 energy(sigma->0) = -383.70815369
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.2561990E-01 (-0.2392427E-02)
number of electron 183.9999999 magnetization
augmentation part 6.1637573 magnetization
Broyden mixing:
rms(total) = 0.27059E-01 rms(broyden)= 0.27015E-01
rms(prec ) = 0.42280E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3689
2.5217 2.5217 1.0621 1.0621 0.9610 0.9610 0.4926
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15401.21759779
-Hartree energ DENC = -21688.46184400
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.53611337
PAW double counting = 18986.61005139 -18842.22212567
entropy T*S EENTRO = 0.02689937
eigenvalues EBANDS = -2202.62143265
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.67303480 eV
energy without entropy = -383.69993418 energy(sigma->0) = -383.68200126
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.9398572E-02 (-0.1501887E-02)
number of electron 183.9999999 magnetization
augmentation part 6.1602684 magnetization
Broyden mixing:
rms(total) = 0.18897E-01 rms(broyden)= 0.18888E-01
rms(prec ) = 0.29374E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4296
2.9764 2.5786 1.1929 1.1929 1.0563 1.0563 0.8773 0.5060
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15401.21759779
-Hartree energ DENC = -21707.21845774
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.86816760
PAW double counting = 18977.10324969 -18832.68123409
entropy T*S EENTRO = 0.02772605
eigenvalues EBANDS = -2184.22239113
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.66363623 eV
energy without entropy = -383.69136228 energy(sigma->0) = -383.67287825
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.7530788E-02 (-0.1405585E-02)
number of electron 183.9999999 magnetization
augmentation part 6.1560514 magnetization
Broyden mixing:
rms(total) = 0.14503E-01 rms(broyden)= 0.14473E-01
rms(prec ) = 0.20402E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4418
3.2999 2.4959 1.3011 1.3011 1.0718 1.0718 1.0330 0.8917 0.5097
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15401.21759779
-Hartree energ DENC = -21722.55420350
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.05472449
PAW double counting = 18948.97570228 -18804.54118394
entropy T*S EENTRO = 0.02911219
eigenvalues EBANDS = -2169.09462192
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.67116702 eV
energy without entropy = -383.70027921 energy(sigma->0) = -383.68087108
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.9504773E-02 (-0.5011696E-03)
number of electron 183.9999999 magnetization
augmentation part 6.1567506 magnetization
Broyden mixing:
rms(total) = 0.10971E-01 rms(broyden)= 0.10947E-01
rms(prec ) = 0.15279E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4701
3.7411 2.4618 1.9063 1.0319 1.0319 1.1166 1.1166 0.9696 0.8130 0.5125
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15401.21759779
-Hartree energ DENC = -21729.17040825
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09797263
PAW double counting = 18938.43123473 -18793.98869242
entropy T*S EENTRO = 0.02807701
eigenvalues EBANDS = -2162.53815888
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.68067179 eV
energy without entropy = -383.70874880 energy(sigma->0) = -383.69003079
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 284
total energy-change (2. order) :-0.9818771E-02 (-0.3317934E-03)
number of electron 183.9999999 magnetization
augmentation part 6.1567100 magnetization
Broyden mixing:
rms(total) = 0.90649E-02 rms(broyden)= 0.90389E-02
rms(prec ) = 0.11633E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5367
4.5455 2.3529 2.3529 1.1983 1.1983 0.9639 0.9639 1.0204 1.0204 0.7717
0.5148
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15401.21759779
-Hartree energ DENC = -21735.88574159
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14425367
PAW double counting = 18931.35145985 -18786.90729680
entropy T*S EENTRO = 0.02803406
eigenvalues EBANDS = -2155.88050313
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.69049056 eV
energy without entropy = -383.71852462 energy(sigma->0) = -383.69983525
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.8161583E-02 (-0.2054972E-03)
number of electron 183.9999999 magnetization
augmentation part 6.1568486 magnetization
Broyden mixing:
rms(total) = 0.49086E-02 rms(broyden)= 0.48939E-02
rms(prec ) = 0.67315E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6476
5.6827 2.7475 2.3630 1.3052 1.1955 1.1955 1.0989 1.0989 0.8950 0.8950
0.7791 0.5151
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15401.21759779
-Hartree energ DENC = -21740.09802121
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16287011
PAW double counting = 18929.84663381 -18785.39872843
entropy T*S EENTRO = 0.02682172
eigenvalues EBANDS = -2151.69753153
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.69865214 eV
energy without entropy = -383.72547387 energy(sigma->0) = -383.70759272
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) :-0.8541969E-02 (-0.9025464E-04)
number of electron 183.9999999 magnetization
augmentation part 6.1565469 magnetization
Broyden mixing:
rms(total) = 0.32595E-02 rms(broyden)= 0.32576E-02
rms(prec ) = 0.44508E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6436
6.1115 2.9036 2.3684 1.4359 1.1619 1.1619 1.1611 1.1611 0.8665 0.8665
0.8269 0.8269 0.5151
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15401.21759779
-Hartree energ DENC = -21742.55829213
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15912652
PAW double counting = 18930.43749117 -18785.98811209
entropy T*S EENTRO = 0.02636965
eigenvalues EBANDS = -2149.24308062
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.70719411 eV
energy without entropy = -383.73356376 energy(sigma->0) = -383.71598400
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.4489016E-02 (-0.3430381E-04)
number of electron 183.9999999 magnetization
augmentation part 6.1561368 magnetization
Broyden mixing:
rms(total) = 0.28025E-02 rms(broyden)= 0.27991E-02
rms(prec ) = 0.36884E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6745
6.4924 3.0924 2.3905 1.7764 1.1686 1.1686 1.1774 1.1774 1.0014 1.0014
0.8779 0.8779 0.5153 0.7252
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15401.21759779
-Hartree energ DENC = -21743.29072517
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15675405
PAW double counting = 18933.77329777 -18789.32375597
entropy T*S EENTRO = 0.02604762
eigenvalues EBANDS = -2148.51260481
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.71168313 eV
energy without entropy = -383.73773075 energy(sigma->0) = -383.72036567
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) :-0.4388198E-02 (-0.3183563E-04)
number of electron 183.9999999 magnetization
augmentation part 6.1562311 magnetization
Broyden mixing:
rms(total) = 0.16578E-02 rms(broyden)= 0.16567E-02
rms(prec ) = 0.23491E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7623
7.2543 3.6559 2.3296 2.3296 1.2999 1.2999 0.9989 0.9989 1.1817 1.0615
1.0615 0.5152 0.8609 0.7933 0.7933
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15401.21759779
-Hartree energ DENC = -21743.77516863
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15098734
PAW double counting = 18937.33395172 -18792.88350818
entropy T*S EENTRO = 0.02581433
eigenvalues EBANDS = -2148.02745129
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.71607133 eV
energy without entropy = -383.74188565 energy(sigma->0) = -383.72467610
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.3019964E-02 (-0.2059604E-04)
number of electron 183.9999999 magnetization
augmentation part 6.1563536 magnetization
Broyden mixing:
rms(total) = 0.15020E-02 rms(broyden)= 0.15013E-02
rms(prec ) = 0.18704E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7696
7.5075 3.9548 2.4602 2.4602 1.0346 1.0346 1.3286 1.2733 1.2733 1.0142
1.0142 0.5153 0.9339 0.9339 0.7872 0.7872
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15401.21759779
-Hartree energ DENC = -21743.97771506
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14327053
PAW double counting = 18938.44521129 -18793.99400218
entropy T*S EENTRO = 0.02558918
eigenvalues EBANDS = -2147.82074845
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.71909129 eV
energy without entropy = -383.74468047 energy(sigma->0) = -383.72762102
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.9454780E-03 (-0.9015315E-05)
number of electron 183.9999999 magnetization
augmentation part 6.1561614 magnetization
Broyden mixing:
rms(total) = 0.71882E-03 rms(broyden)= 0.71631E-03
rms(prec ) = 0.10622E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7570
7.6300 4.2769 2.5444 2.5444 1.0364 1.0364 1.3005 1.3005 1.2688 0.5153
1.0181 1.0181 0.9842 0.9842 0.7693 0.8205 0.8205
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15401.21759779
-Hartree energ DENC = -21744.03108465
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14274870
PAW double counting = 18937.96565202 -18793.51468509
entropy T*S EENTRO = 0.02555586
eigenvalues EBANDS = -2147.76752701
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.72003677 eV
energy without entropy = -383.74559263 energy(sigma->0) = -383.72855539
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) :-0.5739080E-03 (-0.2022178E-05)
number of electron 183.9999999 magnetization
augmentation part 6.1561084 magnetization
Broyden mixing:
rms(total) = 0.56508E-03 rms(broyden)= 0.56487E-03
rms(prec ) = 0.81790E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8452
8.2874 4.8804 2.7277 2.5489 1.6188 1.6188 1.0267 1.0267 1.2212 1.2212
0.5153 0.9823 0.9823 0.9952 0.9952 1.0213 0.7719 0.7719
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15401.21759779
-Hartree energ DENC = -21744.00608295
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14148904
PAW double counting = 18937.53509068 -18793.08418958
entropy T*S EENTRO = 0.02549653
eigenvalues EBANDS = -2147.79171779
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.72061068 eV
energy without entropy = -383.74610721 energy(sigma->0) = -383.72910952
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) :-0.4398056E-03 (-0.2767127E-05)
number of electron 183.9999999 magnetization
augmentation part 6.1560681 magnetization
Broyden mixing:
rms(total) = 0.33919E-03 rms(broyden)= 0.33906E-03
rms(prec ) = 0.48682E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8848
8.5636 5.4698 3.0305 2.5031 2.2202 1.0349 1.0349 1.4278 1.2973 1.2973
0.5153 1.0043 1.0043 1.0009 1.0009 0.9209 0.9209 0.7817 0.7817
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15401.21759779
-Hartree energ DENC = -21744.03115457
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14190788
PAW double counting = 18936.95729888 -18792.50654565
entropy T*S EENTRO = 0.02542817
eigenvalues EBANDS = -2147.76728859
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.72105048 eV
energy without entropy = -383.74647865 energy(sigma->0) = -383.72952654
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 260
total energy-change (2. order) :-0.1468237E-03 (-0.1800402E-05)
number of electron 183.9999999 magnetization
augmentation part 6.1561197 magnetization
Broyden mixing:
rms(total) = 0.23169E-03 rms(broyden)= 0.23108E-03
rms(prec ) = 0.31549E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8609
8.6121 5.7483 3.2529 2.3956 2.3956 1.4044 1.4044 1.0299 1.0299 1.1562
1.1562 0.9943 0.9943 0.5153 0.9400 0.9400 0.8304 0.8304 0.8422 0.7454
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15401.21759779
-Hartree energ DENC = -21743.98694784
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14137133
PAW double counting = 18936.45918423 -18792.00834350
entropy T*S EENTRO = 0.02538626
eigenvalues EBANDS = -2147.81115117
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.72119731 eV
energy without entropy = -383.74658357 energy(sigma->0) = -383.72965939
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.4903820E-04 (-0.3967783E-06)
number of electron 183.9999999 magnetization
augmentation part 6.1561409 magnetization
Broyden mixing:
rms(total) = 0.24090E-03 rms(broyden)= 0.24075E-03
rms(prec ) = 0.29176E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8616
8.6941 5.9051 3.4407 2.4477 2.4477 1.4672 1.4672 1.0035 1.0035 1.0086
1.0086 0.5153 1.0204 1.0204 1.0901 1.0901 0.9676 0.9676 0.9855 0.7716
0.7716
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15401.21759779
-Hartree energ DENC = -21743.97109789
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14143300
PAW double counting = 18936.51249012 -18792.06161860
entropy T*S EENTRO = 0.02537677
eigenvalues EBANDS = -2147.82713314
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.72124635 eV
energy without entropy = -383.74662312 energy(sigma->0) = -383.72970527
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.3040000E-04 (-0.1433923E-06)
number of electron 183.9999999 magnetization
augmentation part 6.1561457 magnetization
Broyden mixing:
rms(total) = 0.17796E-03 rms(broyden)= 0.17792E-03
rms(prec ) = 0.21568E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9189
8.9256 6.3788 3.8548 2.5365 2.5365 1.7745 1.5826 1.3494 1.3494 1.0354
1.0354 0.5153 1.0397 1.0397 1.0144 1.0144 0.9470 0.9470 0.8858 0.8858
0.7834 0.7834
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15401.21759779
-Hartree energ DENC = -21743.96322727
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14145600
PAW double counting = 18936.57819183 -18792.12729958
entropy T*S EENTRO = 0.02537120
eigenvalues EBANDS = -2147.83507231
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.72127675 eV
energy without entropy = -383.74664795 energy(sigma->0) = -383.72973381
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.3190675E-04 (-0.2141583E-06)
number of electron 183.9999999 magnetization
augmentation part 6.1561263 magnetization
Broyden mixing:
rms(total) = 0.78767E-04 rms(broyden)= 0.78692E-04
rms(prec ) = 0.10057E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9557
9.0713 6.9832 4.3638 2.7556 2.4819 2.2781 1.3118 1.3118 1.0298 1.0298
1.3112 1.0789 1.0789 0.5153 1.0082 1.0082 0.9981 0.9981 0.9605 0.9605
0.8996 0.7728 0.7728
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15401.21759779
-Hartree energ DENC = -21743.95280602
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14157120
PAW double counting = 18936.84516906 -18792.39428583
entropy T*S EENTRO = 0.02536001
eigenvalues EBANDS = -2147.84562046
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.72130865 eV
energy without entropy = -383.74666867 energy(sigma->0) = -383.72976199
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1073592E-04 (-0.1374852E-06)
number of electron 183.9999999 magnetization
augmentation part 6.1561110 magnetization
Broyden mixing:
rms(total) = 0.76060E-04 rms(broyden)= 0.75987E-04
rms(prec ) = 0.87761E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9243
9.0247 7.2296 4.4802 2.7766 2.5646 2.0313 1.3351 1.3351 1.0272 1.0272
1.2947 1.1050 1.1050 1.1448 1.1448 0.9926 0.9926 0.5153 1.0651 0.8900
0.8900 0.7700 0.7700 0.6718
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15401.21759779
-Hartree energ DENC = -21743.94526081
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14152121
PAW double counting = 18936.87538730 -18792.42449487
entropy T*S EENTRO = 0.02535525
eigenvalues EBANDS = -2147.85313085
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.72131939 eV
energy without entropy = -383.74667464 energy(sigma->0) = -383.72977114
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.5644850E-05 (-0.3914551E-07)
number of electron 183.9999999 magnetization
augmentation part 6.1561110 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15401.21759779
-Hartree energ DENC = -21743.94253824
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14152310
PAW double counting = 18936.87340476 -18792.42251101
entropy T*S EENTRO = 0.02535317
eigenvalues EBANDS = -2147.85586020
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.72132503 eV
energy without entropy = -383.74667820 energy(sigma->0) = -383.72977609
--------------------------------------------------------------------------------------------------------
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 -57.2683 2 -57.2607 3 -57.4472 4 -57.9851 5 -57.8994
6 -58.2969 7 -92.8957 8 -93.0035 9 -93.0501 10 -92.8171
11 -92.7881 12 -93.5993 13 -93.8671 14 -93.4957 15 -93.1679
16 -93.2525 17 -79.2123 18 -79.6492 19 -79.9467 20 -79.5900
21 -80.0338 22 -80.1861 23 -80.8086 24 -80.5544 25 -71.9312
26 -72.1525 27 -72.3021 28 -72.3149 29 -72.7504 30 -72.6135
31 -41.3647 32 -41.2847 33 -43.2915 34 -41.0763 35 -41.0384
36 -41.1077 37 -41.2763 38 -41.2512 39 -41.2498 40 -44.2558
41 -43.8003 42 -39.8278 43 -39.7398 44 -39.8587 45 -39.8432
46 -39.7636 47 -39.8076 48 -42.8897 49 -42.8965 50 -43.0049
51 -43.0146 52 -42.0770 53 -42.0026 54 -43.9194 55 -41.6932
56 -41.6613 57 -41.7334 58 -42.1152 59 -42.0833 60 -42.0614
61 -45.1175 62 -44.9762 63 -40.2502 64 -40.2070 65 -40.2202
66 -40.1882 67 -40.1822 68 -40.1857 69 -43.4803 70 -43.4588
71 -43.2868 72 -43.3016
E-fermi : -5.1589 XC(G=0): -1.0311 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3346 2.00000
2 -24.8127 2.00000
3 -24.5633 2.00000
4 -24.4460 2.00000
5 -24.0604 2.00000
6 -23.9514 2.00000
7 -23.8394 2.00000
8 -23.4139 2.00000
9 -20.9312 2.00000
10 -20.7276 2.00000
11 -20.4804 2.00000
12 -20.3062 2.00000
13 -19.9520 2.00000
14 -19.5044 2.00000
15 -17.5893 2.00000
16 -17.1203 2.00000
17 -16.8392 2.00000
18 -16.7197 2.00000
19 -16.3592 2.00000
20 -16.0276 2.00000
21 -14.1712 2.00000
22 -13.7568 2.00000
23 -13.4571 2.00000
24 -13.1302 2.00000
25 -12.8880 2.00000
26 -12.7854 2.00000
27 -12.7443 2.00000
28 -12.6692 2.00000
29 -12.1355 2.00000
30 -12.0867 2.00000
31 -11.8923 2.00000
32 -11.8153 2.00000
33 -11.7041 2.00000
34 -11.4844 2.00000
35 -11.3903 2.00000
36 -11.2977 2.00000
37 -10.9746 2.00000
38 -10.5476 2.00000
39 -10.3872 2.00000
40 -10.3522 2.00000
41 -10.1545 2.00000
42 -10.0249 2.00000
43 -9.9616 2.00000
44 -9.8249 2.00000
45 -9.7718 2.00000
46 -9.7128 2.00000
47 -9.6457 2.00000
48 -9.5634 2.00000
49 -9.5207 2.00000
50 -9.4710 2.00000
51 -9.3894 2.00000
52 -9.2420 2.00000
53 -9.1463 2.00000
54 -9.1176 2.00000
55 -9.0110 2.00000
56 -8.9258 2.00000
57 -8.9032 2.00000
58 -8.8679 2.00000
59 -8.8031 2.00000
60 -8.5581 2.00000
61 -8.4938 2.00000
62 -8.4471 2.00000
63 -8.4185 2.00000
64 -8.3077 2.00000
65 -8.2304 2.00000
66 -8.2169 2.00000
67 -7.9948 2.00000
68 -7.9282 2.00000
69 -7.8350 2.00000
70 -7.7293 2.00000
71 -7.6063 2.00000
72 -7.5715 2.00000
73 -7.4952 2.00000
74 -7.4414 2.00000
75 -7.3479 2.00000
76 -7.2172 2.00000
77 -7.1760 2.00000
78 -7.1326 2.00000
79 -7.0802 2.00000
80 -6.9518 2.00000
81 -6.7168 2.00000
82 -6.5575 2.00000
83 -6.5412 2.00000
84 -6.4571 2.00000
85 -6.3921 2.00000
86 -6.2983 2.00000
87 -6.0535 2.00000
88 -5.8809 2.00000
89 -5.7494 2.00024
90 -5.7174 2.00057
91 -5.3705 2.06028
92 -5.3047 1.93890
93 -1.0793 -0.00000
94 -0.6662 -0.00000
95 -0.4629 -0.00000
96 -0.4365 -0.00000
97 -0.3054 -0.00000
98 -0.2159 -0.00000
99 -0.1023 -0.00000
100 0.0613 -0.00000
101 0.0737 -0.00000
102 0.1024 -0.00000
103 0.1457 -0.00000
104 0.2830 0.00000
105 0.3003 0.00000
106 0.3576 0.00000
107 0.3886 0.00000
108 0.4567 0.00000
109 0.4989 0.00000
110 0.5112 0.00000
111 0.5430 0.00000
112 0.6070 0.00000
113 0.6312 0.00000
114 0.6687 0.00000
115 0.7105 0.00000
116 0.7254 0.00000
117 0.7594 0.00000
118 0.8054 0.00000
119 0.8342 0.00000
120 0.8731 0.00000
121 0.9033 0.00000
122 0.9255 0.00000
123 0.9450 0.00000
124 0.9733 0.00000
125 0.9913 0.00000
126 1.0103 0.00000
127 1.0297 0.00000
128 1.0640 0.00000
129 1.0933 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
10.161 13.511 0.001 -0.003 -0.001 -0.002 0.010 0.004
13.511 17.964 0.001 -0.004 -0.002 -0.003 0.013 0.006
0.001 0.001 -4.300 -0.002 0.001 8.414 0.004 -0.002
-0.003 -0.004 -0.002 -4.295 -0.002 0.004 8.406 0.003
-0.001 -0.002 0.001 -0.002 -4.294 -0.002 0.003 8.403
-0.002 -0.003 8.414 0.004 -0.002 -18.599 -0.008 0.004
0.010 0.013 0.004 8.406 0.003 -0.008 -18.583 -0.006
0.004 0.006 -0.002 0.003 8.403 0.004 -0.006 -18.578
total augmentation occupancy for first ion, spin component: 1
7.257 -3.074 0.060 -0.174 -0.108 0.008 -0.027 -0.017
-3.074 1.328 -0.044 0.140 0.080 -0.004 0.015 0.009
0.060 -0.044 1.593 -0.002 -0.000 0.139 0.005 -0.003
-0.174 0.140 -0.002 1.597 -0.006 0.005 0.129 0.003
-0.108 0.080 -0.000 -0.006 1.595 -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 4852.37068 5105.25606 5443.57845 2071.66985 918.94772 -2143.61392
Hartree 6625.63164 7171.14580 7947.14946 1799.14607 747.66341 -1964.63424
E(xc) -723.02137 -723.71969 -724.89561 0.69375 0.41280 -0.19744
Local -13412.63096-14253.17636-15426.97662 -3843.80676 -1639.61923 4113.07464
n-local -64.76844 -63.02008 -66.72147 0.59875 0.55249 0.65060
augment 8.16685 9.81702 13.57996 -1.44529 -1.07605 -0.18455
Kinetic 2689.36527 2729.57904 2789.97381 -26.92227 -26.58059 -4.91399
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -12.1235777 -11.3554676 -11.5492771 -0.0658983 0.3005455 0.1811014
in kB -2.1582357 -2.0214970 -2.0559989 -0.0117312 0.0535030 0.0322396
external PRESSURE = -2.0785772 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 9000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-.745E+02 -.492E+02 -.253E+02 0.774E+02 0.550E+02 0.286E+02 -.289E+01 -.577E+01 -.328E+01 0.370E-04 -.792E-05 0.787E-05
-.468E+02 0.524E+01 0.875E+02 0.475E+02 -.486E+01 -.948E+02 -.683E+00 -.367E+00 0.723E+01 0.259E-04 -.117E-04 0.568E-05
0.577E+02 -.415E+01 0.625E+02 -.624E+02 0.734E+01 -.667E+02 0.475E+01 -.322E+01 0.429E+01 0.242E-04 -.517E-04 0.212E-05
-.321E+02 0.784E+02 0.512E+02 0.357E+02 -.834E+02 -.547E+02 -.362E+01 0.505E+01 0.354E+01 0.102E-04 -.303E-04 -.747E-05
-----------------------------------------------------------------------------------------------
-.106E+03 -.622E+02 0.609E+01 -.234E-12 0.284E-13 -.121E-12 0.106E+03 0.623E+02 -.607E+01 0.355E-02 -.322E-03 -.295E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.74254 10.93305 6.21136 0.055366 0.001406 -0.041696
10.61180 8.69695 8.39153 0.013808 -0.008930 -0.002307
13.52965 9.54671 5.92551 0.034034 -0.030911 -0.014024
18.98095 12.92004 5.23457 0.016982 -0.023282 -0.010209
18.01958 11.03072 7.51892 0.010126 -0.003314 -0.002900
19.35664 15.03029 7.53990 0.001452 -0.008984 -0.009248
10.04273 10.40089 7.87109 -0.019937 0.014158 0.030174
12.59246 11.15027 6.14451 -0.034638 -0.001911 0.027756
6.88139 10.45654 8.38501 0.004271 -0.104739 0.006031
5.61844 8.72816 10.50988 -0.025174 0.043854 -0.056451
6.30889 7.53988 7.77185 -0.013045 0.059328 -0.020659
17.68806 11.66971 5.79556 -0.037179 0.063742 0.035677
18.81211 14.68922 5.78209 -0.019688 0.013614 0.013487
17.51979 9.17237 3.69445 0.000744 0.111490 -0.004825
16.58639 6.48350 4.69092 0.066464 0.082021 0.142438
19.53138 7.10324 4.71848 0.067323 0.004138 0.010053
10.43798 11.53644 9.01118 0.062916 0.022624 -0.015641
8.39660 10.36728 7.76562 -0.068501 0.030908 -0.000291
12.98209 11.84661 7.62820 0.057076 0.005232 0.015252
12.98663 12.17711 4.89971 0.069009 0.017563 -0.020082
16.17867 12.37988 5.71191 0.017724 -0.022018 -0.009060
17.71168 10.37989 4.78974 -0.002306 -0.099734 -0.068600
17.16719 14.98608 5.60862 -0.006367 0.007050 0.002997
19.64603 15.67565 4.73435 -0.003852 0.002383 -0.007115
6.29181 8.89423 8.89751 0.020713 0.027927 -0.002553
6.12705 7.96601 6.11547 -0.019220 -0.029252 0.017476
4.10566 9.51012 10.81090 0.007923 -0.017658 0.013289
17.89644 7.61137 4.33813 -0.060094 -0.070484 0.012053
20.76478 8.02726 3.95091 -0.051040 -0.032826 0.070310
15.86819 5.62215 3.39047 -0.032798 -0.068419 -0.196522
10.44319 10.21833 5.42589 -0.001259 -0.001196 0.007525
10.27510 11.90006 5.95547 -0.003079 0.001100 -0.000161
11.33542 11.90437 8.86746 -0.045392 -0.024746 0.010007
10.35098 7.92494 7.65201 -0.009962 -0.001617 -0.009147
10.14079 8.42009 9.34661 -0.014757 -0.001192 0.010180
11.70152 8.67178 8.54120 0.010184 0.002043 0.003183
14.61334 9.73615 5.87863 -0.006297 -0.004393 0.008643
13.24296 9.05957 4.98058 0.001905 -0.001152 0.008298
13.34625 8.83447 6.74253 -0.007330 -0.000518 0.010318
13.90383 12.14326 7.72246 -0.042846 -0.012125 -0.000182
13.94610 12.23801 4.72833 -0.034931 0.009166 0.019591
6.83125 11.34002 9.58865 0.007946 0.019312 0.002102
6.01607 11.01881 7.31005 0.003310 0.014973 -0.014880
5.41751 7.26656 10.72345 0.007401 -0.006013 0.002923
6.56495 9.31212 11.49976 0.007737 0.001726 0.012804
7.60762 6.80947 7.85894 0.005422 -0.011074 -0.007506
5.18137 6.64723 8.17055 -0.002571 -0.004046 0.004105
6.93634 8.25700 5.57428 0.017159 0.011672 -0.007882
5.28630 8.43211 5.78235 0.018419 -0.003609 0.007422
4.08230 10.50177 11.03701 0.003992 -0.000549 -0.005839
3.26428 9.23381 10.30862 0.023818 0.008880 0.011457
19.98353 12.55246 5.51554 -0.017915 0.004075 -0.003613
18.95861 12.93543 4.12938 -0.006576 0.002136 0.010627
16.24426 13.36110 5.63927 -0.015879 -0.008677 -0.002144
18.98326 10.49903 7.55984 -0.014007 0.008021 0.007332
17.23659 10.32007 7.82368 -0.012566 -0.000023 0.004585
18.04666 11.84141 8.26245 -0.007381 0.006045 0.001451
19.19885 16.08570 7.81223 -0.001639 0.004007 0.002406
20.42438 14.80223 7.68011 0.001105 -0.002067 0.002974
18.78700 14.41913 8.25578 -0.003363 -0.003113 0.003326
16.85374 15.90332 5.56557 0.005034 -0.013782 0.001615
20.18228 16.39021 5.11020 0.001026 -0.000465 -0.001299
16.08998 9.13321 3.26366 0.000849 -0.009693 0.002310
18.39620 9.49329 2.53110 -0.008814 -0.004303 0.007058
17.18508 5.46869 5.61026 -0.005168 0.008577 -0.020726
15.48270 7.24222 5.34158 0.017801 -0.013936 -0.014289
19.81006 7.22526 6.18164 -0.007966 0.002598 -0.009964
19.64549 5.67442 4.29699 0.002232 0.008549 -0.001700
21.16045 8.84378 4.40652 0.015815 0.010655 -0.001292
20.85230 8.08628 2.94156 0.010833 0.010044 -0.062027
15.20375 6.08712 2.77360 0.023029 -0.024142 0.045188
16.39142 4.91286 2.87910 -0.027411 0.033874 0.040413
-----------------------------------------------------------------------------------
total drift: 0.003877 0.086392 0.016704
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.7213250326 eV
energy without entropy= -383.7466781978 energy(sigma->0) = -383.72977609
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.671 1.494 0.013 2.178
2 0.672 1.505 0.017 2.194
3 0.672 1.505 0.017 2.194
4 0.671 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 0.959 0.334 1.959
8 0.673 0.961 0.317 1.951
9 0.673 0.964 0.274 1.911
10 0.678 0.981 0.236 1.895
11 0.679 0.980 0.237 1.896
12 0.664 0.956 0.334 1.955
13 0.672 0.959 0.318 1.949
14 0.671 0.965 0.278 1.914
15 0.679 0.983 0.237 1.899
16 0.679 0.979 0.238 1.896
17 1.245 2.945 0.011 4.200
18 1.233 2.980 0.004 4.217
19 1.244 2.945 0.010 4.198
20 1.246 2.941 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 2.945 0.010 4.200
25 0.975 2.189 0.006 3.170
26 0.961 2.241 0.014 3.216
27 0.964 2.232 0.014 3.210
28 0.974 2.196 0.006 3.177
29 0.960 2.243 0.014 3.216
30 0.964 2.235 0.014 3.213
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 0.164
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.164
38 0.161 0.002 0.000 0.164
39 0.162 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 0.152 0.001 0.000 0.152
47 0.152 0.001 0.000 0.153
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 0.161
53 0.158 0.002 0.000 0.160
54 0.146 0.006 0.000 0.152
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 0.151 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.152
68 0.152 0.001 0.000 0.153
69 0.161 0.004 0.000 0.165
70 0.161 0.004 0.000 0.166
71 0.160 0.004 0.000 0.164
72 0.160 0.004 0.000 0.165
--------------------------------------------------
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): 311.709
User time (sec): 306.439
System time (sec): 5.270
Elapsed time (sec): 312.020
Maximum memory used (kb): 2884964.
Average memory used (kb): N/A
Minor page faults: 229733
Major page faults: 0
Voluntary context switches: 5203