iterations/neb0_image06_iter23_OUTCAR.out output for 43: 3.6A-->1.6A 715(amd-3) Si-CH2H...H2HC-Si two dimer closed (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 01:59:44
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 0.536 0.423- 31 1.10 32 1.10 8 1.86 7 1.88
2 0.371 0.426 0.569- 34 1.10 36 1.10 35 1.10 7 1.87
3 0.462 0.523 0.412- 39 1.10 38 1.10 37 1.10 8 1.86
4 0.583 0.347 0.309- 53 1.10 52 1.10 13 1.86 12 1.88
5 0.520 0.387 0.464- 55 1.10 57 1.10 56 1.10 12 1.86
6 0.507 0.247 0.267- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.340 0.502 0.534- 18 1.65 17 1.65 2 1.87 1 1.88
8 0.413 0.579 0.418- 20 1.67 19 1.68 1 1.86 3 1.86
9 0.234 0.486 0.557- 43 1.49 42 1.49 18 1.64 25 1.75
10 0.179 0.403 0.680- 44 1.49 45 1.49 27 1.73 25 1.75
11 0.230 0.337 0.524- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.579 0.380 0.426- 22 1.65 21 1.65 5 1.86 4 1.88
13 0.567 0.258 0.291- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.645 0.500 0.460- 64 1.49 63 1.49 22 1.65 28 1.74
15 0.636 0.609 0.597- 66 1.49 65 1.49 30 1.72 28 1.76
16 0.605 0.635 0.408- 68 1.49 67 1.50 29 1.72 28 1.75
17 0.343 0.563 0.609- 33 0.98 7 1.65
18 0.287 0.480 0.526- 9 1.64 7 1.65
19 0.415 0.622 0.514- 40 0.97 8 1.68
20 0.414 0.630 0.330- 41 0.97 8 1.67
21 0.608 0.331 0.494- 54 0.98 12 1.65
22 0.601 0.456 0.431- 14 1.65 12 1.65
23 0.583 0.219 0.385- 61 0.97 13 1.68
24 0.597 0.221 0.211- 62 0.97 13 1.67
25 0.215 0.407 0.588- 9 1.75 10 1.75 11 1.76
26 0.231 0.350 0.410- 48 1.02 49 1.02 11 1.72
27 0.131 0.451 0.673- 50 1.02 51 1.02 10 1.73
28 0.629 0.582 0.487- 14 1.74 16 1.75 15 1.76
29 0.617 0.616 0.298- 70 1.02 69 1.02 16 1.72
30 0.689 0.629 0.634- 71 1.02 72 1.02 15 1.72
31 0.358 0.495 0.373- 1 1.10
32 0.333 0.573 0.401- 1 1.10
33 0.367 0.595 0.596- 17 0.98
34 0.368 0.385 0.521- 2 1.10
35 0.359 0.408 0.634- 2 1.10
36 0.407 0.437 0.578- 2 1.10
37 0.494 0.549 0.412- 3 1.10
38 0.461 0.491 0.352- 3 1.10
39 0.462 0.489 0.470- 3 1.10
40 0.441 0.651 0.524- 19 0.97
41 0.442 0.638 0.302- 20 0.97
42 0.229 0.532 0.635- 9 1.49
43 0.209 0.513 0.479- 9 1.49
44 0.166 0.331 0.688- 10 1.49
45 0.202 0.427 0.762- 10 1.49
46 0.276 0.316 0.549- 11 1.49
47 0.197 0.284 0.545- 11 1.49
48 0.258 0.374 0.383- 26 1.02
49 0.203 0.360 0.377- 26 1.02
50 0.131 0.499 0.697- 27 1.02
51 0.108 0.445 0.623- 27 1.02
52 0.564 0.379 0.263- 4 1.10
53 0.619 0.352 0.289- 4 1.10
54 0.606 0.284 0.477- 21 0.98
55 0.502 0.419 0.417- 5 1.10
56 0.518 0.410 0.530- 5 1.10
57 0.503 0.338 0.466- 5 1.10
58 0.497 0.194 0.263- 6 1.10
59 0.497 0.272 0.204- 6 1.10
60 0.486 0.270 0.320- 6 1.10
61 0.585 0.171 0.383- 23 0.97
62 0.584 0.217 0.152- 24 0.97
63 0.667 0.472 0.540- 14 1.49
64 0.677 0.500 0.383- 14 1.49
65 0.608 0.671 0.603- 15 1.49
66 0.620 0.556 0.658- 15 1.49
67 0.556 0.635 0.415- 16 1.50
68 0.622 0.704 0.425- 16 1.49
69 0.600 0.578 0.268- 29 1.02
70 0.648 0.620 0.274- 29 1.02
71 0.710 0.592 0.651- 30 1.02
72 0.706 0.668 0.606- 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)
0.358446670 0.535653740 0.423008660
0.371196980 0.426483370 0.569430760
0.462093490 0.522528400 0.411795880
0.583468030 0.347154650 0.308819570
0.520423010 0.386542440 0.463574100
0.506520010 0.247497410 0.267294670
0.339521220 0.502420840 0.534103010
0.413106880 0.579297820 0.418228360
0.234306120 0.486025130 0.556666170
0.178658680 0.403053100 0.680056680
0.230245780 0.337348590 0.524144540
0.579392530 0.379839010 0.426254450
0.567410070 0.258121950 0.290869780
0.644903430 0.500477560 0.459608840
0.635982070 0.609392210 0.596999400
0.605469540 0.635323130 0.407688980
0.342862080 0.562668660 0.609341890
0.286656140 0.480286850 0.526085460
0.415201590 0.622477650 0.514349780
0.413570030 0.629943130 0.330082420
0.608280290 0.331207450 0.494149410
0.601146190 0.455616910 0.430863090
0.582507520 0.219446150 0.385208150
0.597160620 0.221297800 0.210966240
0.214662000 0.407356290 0.588148410
0.231479780 0.349572710 0.410494470
0.131119150 0.451324180 0.672914800
0.629355990 0.581567230 0.486592960
0.616695120 0.615763600 0.298130820
0.688730810 0.629304430 0.633660070
0.358219050 0.495180210 0.372996140
0.333395060 0.572545740 0.400932040
0.366596790 0.594871630 0.596217570
0.367860200 0.385473310 0.520969430
0.358537500 0.408416480 0.633943490
0.406904370 0.437466620 0.577702720
0.494391480 0.548650310 0.411882360
0.460510870 0.491037890 0.351729340
0.461973940 0.489322570 0.469999390
0.440683070 0.651481610 0.524150210
0.442410070 0.637506250 0.302486660
0.228569110 0.531739760 0.634618960
0.208834800 0.512662460 0.478927720
0.165804190 0.331351470 0.688214730
0.201722480 0.427461520 0.761911330
0.276178920 0.315688470 0.549044620
0.197114970 0.283959260 0.544513300
0.257885510 0.373718240 0.382665720
0.202994030 0.360431350 0.376603470
0.130954100 0.498951750 0.696547470
0.108476020 0.445393510 0.623075900
0.563972730 0.378998630 0.263046300
0.618741160 0.352326540 0.289107730
0.605831890 0.284168470 0.476534060
0.502250650 0.418514450 0.416723160
0.518451080 0.410087720 0.529873600
0.503066210 0.338070140 0.465934920
0.497242120 0.194360530 0.262739810
0.497198770 0.271611480 0.203944370
0.486136400 0.270306440 0.320165460
0.585457520 0.171129940 0.382914530
0.583911230 0.217097090 0.152273900
0.666978120 0.471838490 0.540247890
0.676620210 0.500215050 0.382916120
0.608410630 0.671347680 0.603364580
0.619570700 0.556353150 0.658347910
0.555693450 0.634615730 0.415109490
0.622487150 0.704231160 0.425433810
0.600204930 0.577665970 0.267782160
0.648169520 0.619631950 0.273708110
0.710110890 0.591940200 0.651115230
0.705738270 0.668312680 0.606138770
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)
0.35844667 0.53565374 0.42300866
0.37119698 0.42648337 0.56943076
0.46209349 0.52252840 0.41179588
0.58346803 0.34715465 0.30881957
0.52042301 0.38654244 0.46357410
0.50652001 0.24749741 0.26729467
0.33952122 0.50242084 0.53410301
0.41310688 0.57929782 0.41822836
0.23430612 0.48602513 0.55666617
0.17865868 0.40305310 0.68005668
0.23024578 0.33734859 0.52414454
0.57939253 0.37983901 0.42625445
0.56741007 0.25812195 0.29086978
0.64490343 0.50047756 0.45960884
0.63598207 0.60939221 0.59699940
0.60546954 0.63532313 0.40768898
0.34286208 0.56266866 0.60934189
0.28665614 0.48028685 0.52608546
0.41520159 0.62247765 0.51434978
0.41357003 0.62994313 0.33008242
0.60828029 0.33120745 0.49414941
0.60114619 0.45561691 0.43086309
0.58250752 0.21944615 0.38520815
0.59716062 0.22129780 0.21096624
0.21466200 0.40735629 0.58814841
0.23147978 0.34957271 0.41049447
0.13111915 0.45132418 0.67291480
0.62935599 0.58156723 0.48659296
0.61669512 0.61576360 0.29813082
0.68873081 0.62930443 0.63366007
0.35821905 0.49518021 0.37299614
0.33339506 0.57254574 0.40093204
0.36659679 0.59487163 0.59621757
0.36786020 0.38547331 0.52096943
0.35853750 0.40841648 0.63394349
0.40690437 0.43746662 0.57770272
0.49439148 0.54865031 0.41188236
0.46051087 0.49103789 0.35172934
0.46197394 0.48932257 0.46999939
0.44068307 0.65148161 0.52415021
0.44241007 0.63750625 0.30248666
0.22856911 0.53173976 0.63461896
0.20883480 0.51266246 0.47892772
0.16580419 0.33135147 0.68821473
0.20172248 0.42746152 0.76191133
0.27617892 0.31568847 0.54904462
0.19711497 0.28395926 0.54451330
0.25788551 0.37371824 0.38266572
0.20299403 0.36043135 0.37660347
0.13095410 0.49895175 0.69654747
0.10847602 0.44539351 0.62307590
0.56397273 0.37899863 0.26304630
0.61874116 0.35232654 0.28910773
0.60583189 0.28416847 0.47653406
0.50225065 0.41851445 0.41672316
0.51845108 0.41008772 0.52987360
0.50306621 0.33807014 0.46593492
0.49724212 0.19436053 0.26273981
0.49719877 0.27161148 0.20394437
0.48613640 0.27030644 0.32016546
0.58545752 0.17112994 0.38291453
0.58391123 0.21709709 0.15227390
0.66697812 0.47183849 0.54024789
0.67662021 0.50021505 0.38291612
0.60841063 0.67134768 0.60336458
0.61957070 0.55635315 0.65834791
0.55569345 0.63461573 0.41510949
0.62248715 0.70423116 0.42543381
0.60020493 0.57766597 0.26778216
0.64816952 0.61963195 0.27370811
0.71011089 0.59194020 0.65111523
0.70573827 0.66831268 0.60613877
position of ions in cartesian coordinates (Angst):
10.75340010 10.71307480 6.34512990
11.13590940 8.52966740 8.54146140
13.86280470 10.45056800 6.17693820
17.50404090 6.94309300 4.63229355
15.61269030 7.73084880 6.95361150
15.19560030 4.94994820 4.00942005
10.18563660 10.04841680 8.01154515
12.39320640 11.58595640 6.27342540
7.02918360 9.72050260 8.34999255
5.35976040 8.06106200 10.20085020
6.90737340 6.74697180 7.86216810
17.38177590 7.59678020 6.39381675
17.02230210 5.16243900 4.36304670
19.34710290 10.00955120 6.89413260
19.07946210 12.18784420 8.95499100
18.16408620 12.70646260 6.11533470
10.28586240 11.25337320 9.14012835
8.59968420 9.60573700 7.89128190
12.45604770 12.44955300 7.71524670
12.40710090 12.59886260 4.95123630
18.24840870 6.62414900 7.41224115
18.03438570 9.11233820 6.46294635
17.47522560 4.38892300 5.77812225
17.91481860 4.42595600 3.16449360
6.43986000 8.14712580 8.82222615
6.94439340 6.99145420 6.15741705
3.93357450 9.02648360 10.09372200
18.88067970 11.63134460 7.29889440
18.50085360 12.31527200 4.47196230
20.66192430 12.58608860 9.50490105
10.74657150 9.90360420 5.59494210
10.00185180 11.45091480 6.01398060
10.99790370 11.89743260 8.94326355
11.03580600 7.70946620 7.81454145
10.75612500 8.16832960 9.50915235
12.20713110 8.74933240 8.66554080
14.83174440 10.97300620 6.17823540
13.81532610 9.82075780 5.27594010
13.85921820 9.78645140 7.04999085
13.22049210 13.02963220 7.86225315
13.27230210 12.75012500 4.53729990
6.85707330 10.63479520 9.51928440
6.26504400 10.25324920 7.18391580
4.97412570 6.62702940 10.32322095
6.05167440 8.54923040 11.42866995
8.28536760 6.31376940 8.23566930
5.91344910 5.67918520 8.16769950
7.73656530 7.47436480 5.73998580
6.08982090 7.20862700 5.64905205
3.92862300 9.97903500 10.44821205
3.25428060 8.90787020 9.34613850
16.91918190 7.57997260 3.94569450
18.56223480 7.04653080 4.33661595
18.17495670 5.68336940 7.14801090
15.06751950 8.37028900 6.25084740
15.55353240 8.20175440 7.94810400
15.09198630 6.76140280 6.98902380
14.91726360 3.88721060 3.94109715
14.91596310 5.43222960 3.05916555
14.58409200 5.40612880 4.80248190
17.56372560 3.42259880 5.74371795
17.51733690 4.34194180 2.28410850
20.00934360 9.43676980 8.10371835
20.29860630 10.00430100 5.74374180
18.25231890 13.42695360 9.05046870
18.58712100 11.12706300 9.87521865
16.67080350 12.69231460 6.22664235
18.67461450 14.08462320 6.38150715
18.00614790 11.55331940 4.01673240
19.44508560 12.39263900 4.10562165
21.30332670 11.83880400 9.76672845
21.17214810 13.36625360 9.09208155
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 163657
maximum and minimum number of plane-waves per node : 163657 163657
maximum number of plane-waves: 163657
maximum index in each direction:
IXMAX= 48 IYMAX= 32 IZMAX= 24
IXMIN= -48 IYMIN= -32 IZMIN= -24
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 196 to avoid them
WARNING: aliasing errors must be expected set NGY to 140 to avoid them
WARNING: aliasing errors must be expected set NGZ to 98 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 1508470. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7992. kBytes
fftplans : 324100. kBytes
grid : 807441. kBytes
one-center: 221. kBytes
wavefun : 338716. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 97 NGY = 65 NGZ = 49
(NGX =300 NGY =196 NGZ =160)
gives a total of 308945 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 184.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2399
Maximum index for augmentation-charges 4251 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.085
Maximum number of real-space cells 2x 3x 4
Maximum number of reciprocal cells 4x 3x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 306
total energy-change (2. order) : 0.1620521E+04 (-0.4228299E+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 = 15274.26028069
-Hartree energ DENC = -20791.29836367
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.95730324
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01707761
eigenvalues EBANDS = -932.26490812
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1620.52134193 eV
energy without entropy = 1620.50426432 energy(sigma->0) = 1620.51564940
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.1319578E+04 (-0.1241168E+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 = 15274.26028069
-Hartree energ DENC = -20791.29836367
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.95730324
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01146055
eigenvalues EBANDS = -2251.83741783
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 300.94321516 eV
energy without entropy = 300.93175461 energy(sigma->0) = 300.93939498
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 364
total energy-change (2. order) :-0.6589870E+03 (-0.6549268E+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 = 15274.26028069
-Hartree energ DENC = -20791.29836367
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.95730324
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01335422
eigenvalues EBANDS = -2910.82628576
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -358.04375910 eV
energy without entropy = -358.05711332 energy(sigma->0) = -358.04821051
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.7520052E+02 (-0.7492652E+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 = 15274.26028069
-Hartree energ DENC = -20791.29836367
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.95730324
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03021482
eigenvalues EBANDS = -2986.04366383
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.24427657 eV
energy without entropy = -433.27449138 energy(sigma->0) = -433.25434817
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) :-0.1687259E+01 (-0.1684852E+01)
number of electron 184.0000008 magnetization
augmentation part 8.2911120 magnetization
Broyden mixing:
rms(total) = 0.42675E+01 rms(broyden)= 0.42649E+01
rms(prec ) = 0.44276E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15274.26028069
-Hartree energ DENC = -20791.29836367
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.95730324
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03041585
eigenvalues EBANDS = -2987.73112435
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.93153606 eV
energy without entropy = -434.96195191 energy(sigma->0) = -434.94167468
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.4600386E+02 (-0.1505532E+02)
number of electron 184.0000005 magnetization
augmentation part 6.3925778 magnetization
Broyden mixing:
rms(total) = 0.20861E+01 rms(broyden)= 0.20854E+01
rms(prec ) = 0.21240E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1490
1.1490
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15274.26028069
-Hartree energ DENC = -21217.67525538
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.28682631
PAW double counting = 10132.11616473 -9986.63003603
entropy T*S EENTRO = 0.04418842
eigenvalues EBANDS = -2535.57154798
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.92767364 eV
energy without entropy = -388.97186207 energy(sigma->0) = -388.94240312
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.3487726E+01 (-0.1258349E+01)
number of electron 184.0000005 magnetization
augmentation part 6.1017655 magnetization
Broyden mixing:
rms(total) = 0.10422E+01 rms(broyden)= 0.10419E+01
rms(prec ) = 0.10673E+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 = 15274.26028069
-Hartree energ DENC = -21357.45205790
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.46894116
PAW double counting = 15045.38927777 -14900.61723642
entropy T*S EENTRO = 0.04662691
eigenvalues EBANDS = -2399.77748542
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.43994762 eV
energy without entropy = -385.48657453 energy(sigma->0) = -385.45548993
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1417266E+01 (-0.2738725E+00)
number of electron 184.0000005 magnetization
augmentation part 6.1951768 magnetization
Broyden mixing:
rms(total) = 0.43268E+00 rms(broyden)= 0.43261E+00
rms(prec ) = 0.45103E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4648
2.2517 1.0714 1.0714
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15274.26028069
-Hartree energ DENC = -21427.97448124
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.44771072
PAW double counting = 17276.91186420 -17132.35838143
entropy T*S EENTRO = 0.02097107
eigenvalues EBANDS = -2331.57235137
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.02268176 eV
energy without entropy = -384.04365283 energy(sigma->0) = -384.02967212
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.5719481E+00 (-0.6152648E-01)
number of electron 184.0000006 magnetization
augmentation part 6.1673051 magnetization
Broyden mixing:
rms(total) = 0.98538E-01 rms(broyden)= 0.98456E-01
rms(prec ) = 0.11800E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3884
2.2900 1.0207 1.0207 1.2220
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15274.26028069
-Hartree energ DENC = -21507.23039646
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.56165020
PAW double counting = 18938.34016889 -18794.08228831
entropy T*S EENTRO = 0.03536664
eigenvalues EBANDS = -2255.57722089
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45073364 eV
energy without entropy = -383.48610028 energy(sigma->0) = -383.46252252
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.5699737E-01 (-0.1389928E-01)
number of electron 184.0000006 magnetization
augmentation part 6.1543238 magnetization
Broyden mixing:
rms(total) = 0.79780E-01 rms(broyden)= 0.79677E-01
rms(prec ) = 0.94754E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2577
2.2452 1.3500 1.0167 1.0167 0.6602
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15274.26028069
-Hartree energ DENC = -21529.48224228
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.21209169
PAW double counting = 19040.60472424 -18896.30744570
entropy T*S EENTRO = 0.04546646
eigenvalues EBANDS = -2233.96831697
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39373627 eV
energy without entropy = -383.43920273 energy(sigma->0) = -383.40889176
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.1352285E-01 (-0.6450897E-02)
number of electron 184.0000005 magnetization
augmentation part 6.1524136 magnetization
Broyden mixing:
rms(total) = 0.74979E-01 rms(broyden)= 0.74765E-01
rms(prec ) = 0.90347E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2172
2.1954 1.5350 1.1399 1.1399 0.9222 0.3710
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15274.26028069
-Hartree energ DENC = -21538.34399566
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.36242681
PAW double counting = 19022.42103051 -18878.08182762
entropy T*S EENTRO = 0.04377110
eigenvalues EBANDS = -2225.28360485
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38021342 eV
energy without entropy = -383.42398453 energy(sigma->0) = -383.39480379
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.1452688E-01 (-0.1249063E-01)
number of electron 184.0000006 magnetization
augmentation part 6.1541725 magnetization
Broyden mixing:
rms(total) = 0.51759E-01 rms(broyden)= 0.51482E-01
rms(prec ) = 0.64931E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2814
2.2452 2.2452 1.1143 1.1143 0.9779 0.9779 0.2952
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15274.26028069
-Hartree energ DENC = -21550.57837974
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.58519762
PAW double counting = 19014.45881445 -18870.07171166
entropy T*S EENTRO = 0.04501832
eigenvalues EBANDS = -2213.30661180
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36568654 eV
energy without entropy = -383.41070486 energy(sigma->0) = -383.38069264
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.1189881E-01 (-0.5230504E-02)
number of electron 184.0000006 magnetization
augmentation part 6.1525634 magnetization
Broyden mixing:
rms(total) = 0.45619E-01 rms(broyden)= 0.45480E-01
rms(prec ) = 0.55096E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1782
2.2316 2.2316 1.1850 1.1850 0.9610 0.9610 0.3352 0.3352
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15274.26028069
-Hartree energ DENC = -21567.88908950
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.91603247
PAW double counting = 19016.10405519 -18871.67686207
entropy T*S EENTRO = 0.04501692
eigenvalues EBANDS = -2196.35492702
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.35378773 eV
energy without entropy = -383.39880464 energy(sigma->0) = -383.36879337
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) : 0.7837134E-03 (-0.4128800E-02)
number of electron 184.0000006 magnetization
augmentation part 6.1503255 magnetization
Broyden mixing:
rms(total) = 0.27075E-01 rms(broyden)= 0.26906E-01
rms(prec ) = 0.36350E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2298
2.8042 2.6231 1.0803 1.0803 0.9847 0.9847 0.8529 0.3528 0.3054
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15274.26028069
-Hartree energ DENC = -21571.92127522
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.98420508
PAW double counting = 19015.95719363 -18871.52689817
entropy T*S EENTRO = 0.04468218
eigenvalues EBANDS = -2192.39289779
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.35300402 eV
energy without entropy = -383.39768619 energy(sigma->0) = -383.36789807
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.1775052E-02 (-0.1222650E-02)
number of electron 184.0000006 magnetization
augmentation part 6.1494890 magnetization
Broyden mixing:
rms(total) = 0.16846E-01 rms(broyden)= 0.16775E-01
rms(prec ) = 0.23658E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2798
3.1620 2.5277 1.2120 1.2120 1.1388 1.1388 1.0255 0.7419 0.3371 0.3018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15274.26028069
-Hartree energ DENC = -21584.35635844
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15543069
PAW double counting = 18989.47743953 -18845.01592307
entropy T*S EENTRO = 0.04327563
eigenvalues EBANDS = -2180.16062969
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.35477907 eV
energy without entropy = -383.39805469 energy(sigma->0) = -383.36920428
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.1240454E-01 (-0.6855797E-03)
number of electron 184.0000006 magnetization
augmentation part 6.1477919 magnetization
Broyden mixing:
rms(total) = 0.14095E-01 rms(broyden)= 0.14068E-01
rms(prec ) = 0.18538E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3588
3.9063 2.5093 1.9002 1.2325 1.0024 1.0024 0.9791 0.9791 0.7919 0.3432
0.3000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15274.26028069
-Hartree energ DENC = -21593.47994743
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.24492121
PAW double counting = 18977.39362241 -18832.92856225
entropy T*S EENTRO = 0.04341562
eigenvalues EBANDS = -2171.14261944
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36718361 eV
energy without entropy = -383.41059922 energy(sigma->0) = -383.38165548
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 276
total energy-change (2. order) :-0.1224832E-01 (-0.4610912E-03)
number of electron 184.0000006 magnetization
augmentation part 6.1469432 magnetization
Broyden mixing:
rms(total) = 0.13255E-01 rms(broyden)= 0.13185E-01
rms(prec ) = 0.15747E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4405
4.6437 2.5733 2.1642 1.1289 1.1289 1.1894 1.1894 0.9442 0.9442 0.7347
0.2997 0.3453
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15274.26028069
-Hartree energ DENC = -21602.11012226
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.30995272
PAW double counting = 18963.53057643 -18819.06285057
entropy T*S EENTRO = 0.04237686
eigenvalues EBANDS = -2162.59135139
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37943193 eV
energy without entropy = -383.42180878 energy(sigma->0) = -383.39355754
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.8936525E-02 (-0.2567206E-03)
number of electron 184.0000006 magnetization
augmentation part 6.1468841 magnetization
Broyden mixing:
rms(total) = 0.99201E-02 rms(broyden)= 0.99017E-02
rms(prec ) = 0.11169E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4013
4.8806 2.4570 2.4570 1.1711 1.1711 1.1590 1.1590 0.9656 0.8110 0.8110
0.5293 0.3451 0.2997
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15274.26028069
-Hartree energ DENC = -21605.96198049
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.32698646
PAW double counting = 18959.32560999 -18814.85717145
entropy T*S EENTRO = 0.04232453
eigenvalues EBANDS = -2158.76612378
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38836845 eV
energy without entropy = -383.43069298 energy(sigma->0) = -383.40247663
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) :-0.3780986E-02 (-0.4178495E-04)
number of electron 184.0000006 magnetization
augmentation part 6.1470071 magnetization
Broyden mixing:
rms(total) = 0.73855E-02 rms(broyden)= 0.73820E-02
rms(prec ) = 0.84400E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4052
5.1418 2.4972 2.4972 1.1981 1.1981 1.1093 1.1093 0.8746 0.8746 1.0361
0.7456 0.7456 0.2997 0.3452
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15274.26028069
-Hartree energ DENC = -21606.92628648
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.32897413
PAW double counting = 18961.99241278 -18817.52407135
entropy T*S EENTRO = 0.04218550
eigenvalues EBANDS = -2157.80735030
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39214944 eV
energy without entropy = -383.43433493 energy(sigma->0) = -383.40621127
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.4048498E-02 (-0.4857625E-04)
number of electron 184.0000006 magnetization
augmentation part 6.1473410 magnetization
Broyden mixing:
rms(total) = 0.33360E-02 rms(broyden)= 0.33272E-02
rms(prec ) = 0.43943E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5051
6.1802 2.6991 2.4037 1.5138 1.5138 1.0125 1.0125 1.0850 1.0850 1.0437
0.9664 0.7082 0.7082 0.3452 0.2997
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15274.26028069
-Hartree energ DENC = -21607.70128752
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.32556831
PAW double counting = 18964.98561472 -18820.51590196
entropy T*S EENTRO = 0.04199053
eigenvalues EBANDS = -2157.03416830
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39619793 eV
energy without entropy = -383.43818847 energy(sigma->0) = -383.41019478
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.6858339E-02 (-0.4427530E-04)
number of electron 184.0000006 magnetization
augmentation part 6.1473069 magnetization
Broyden mixing:
rms(total) = 0.25292E-02 rms(broyden)= 0.25204E-02
rms(prec ) = 0.30954E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5509
6.8244 3.0809 2.2898 2.0406 1.2191 1.2191 1.1160 1.1160 0.9752 0.9752
0.9110 0.9110 0.7456 0.7456 0.3452 0.2997
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15274.26028069
-Hartree energ DENC = -21608.99414744
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.31814507
PAW double counting = 18968.00691915 -18823.53512179
entropy T*S EENTRO = 0.04157819
eigenvalues EBANDS = -2155.74241573
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40305627 eV
energy without entropy = -383.44463446 energy(sigma->0) = -383.41691567
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.2958946E-02 (-0.1527555E-04)
number of electron 184.0000006 magnetization
augmentation part 6.1473433 magnetization
Broyden mixing:
rms(total) = 0.29366E-02 rms(broyden)= 0.29342E-02
rms(prec ) = 0.33186E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5976
7.1371 3.5009 2.3029 2.3029 1.3446 1.3446 1.0354 1.0354 1.0694 1.0694
1.0209 1.0209 0.9038 0.7131 0.7131 0.2997 0.3452
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15274.26028069
-Hartree energ DENC = -21609.36053780
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.31243286
PAW double counting = 18968.39649899 -18823.92421813
entropy T*S EENTRO = 0.04132305
eigenvalues EBANDS = -2155.37350046
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40601522 eV
energy without entropy = -383.44733827 energy(sigma->0) = -383.41978957
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.2489495E-02 (-0.1921503E-04)
number of electron 184.0000006 magnetization
augmentation part 6.1471978 magnetization
Broyden mixing:
rms(total) = 0.10357E-02 rms(broyden)= 0.10320E-02
rms(prec ) = 0.13186E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6588
7.7915 4.1384 2.4578 2.4578 1.4251 1.4251 1.0455 1.0455 0.9994 0.9994
1.0785 1.0785 1.0225 0.8110 0.7185 0.7185 0.2997 0.3452
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15274.26028069
-Hartree energ DENC = -21609.45636612
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.30714786
PAW double counting = 18968.48758568 -18824.01557623
entropy T*S EENTRO = 0.04103790
eigenvalues EBANDS = -2155.27432008
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40850471 eV
energy without entropy = -383.44954261 energy(sigma->0) = -383.42218401
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.1042653E-02 (-0.7156018E-05)
number of electron 184.0000006 magnetization
augmentation part 6.1470746 magnetization
Broyden mixing:
rms(total) = 0.88744E-03 rms(broyden)= 0.88588E-03
rms(prec ) = 0.10559E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6296
7.9135 4.1970 2.4608 2.4608 1.4299 1.4299 1.0973 1.0973 1.0022 1.0022
1.1035 1.1035 1.0667 0.2997 0.3452 0.7898 0.7898 0.7022 0.6719
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15274.26028069
-Hartree energ DENC = -21609.53521799
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.30556015
PAW double counting = 18968.82374874 -18824.35177451
entropy T*S EENTRO = 0.04087649
eigenvalues EBANDS = -2155.19472653
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40954737 eV
energy without entropy = -383.45042385 energy(sigma->0) = -383.42317286
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) :-0.2448730E-03 (-0.9555086E-06)
number of electron 184.0000006 magnetization
augmentation part 6.1470658 magnetization
Broyden mixing:
rms(total) = 0.58435E-03 rms(broyden)= 0.58339E-03
rms(prec ) = 0.75580E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6607
8.3426 4.5742 2.4604 2.4604 1.4720 1.4720 1.3091 1.3091 1.1257 1.1257
1.0477 1.0477 0.9048 0.9048 0.2997 0.3452 0.7821 0.7821 0.7640 0.6855
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15274.26028069
-Hartree energ DENC = -21609.54007527
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.30548871
PAW double counting = 18968.65719428 -18824.18527565
entropy T*S EENTRO = 0.04082888
eigenvalues EBANDS = -2155.18993947
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40979224 eV
energy without entropy = -383.45062112 energy(sigma->0) = -383.42340187
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.3715826E-03 (-0.1314446E-05)
number of electron 184.0000006 magnetization
augmentation part 6.1470621 magnetization
Broyden mixing:
rms(total) = 0.58895E-03 rms(broyden)= 0.58808E-03
rms(prec ) = 0.73318E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7217
8.7117 5.2462 2.8320 2.4894 1.6403 1.6403 1.3874 1.3874 1.0886 1.0886
0.9906 0.9906 1.0612 1.0612 0.2997 0.3452 0.9689 0.7543 0.7543 0.7095
0.7095
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15274.26028069
-Hartree energ DENC = -21609.53747073
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.30503828
PAW double counting = 18968.44544068 -18823.97367632
entropy T*S EENTRO = 0.04071676
eigenvalues EBANDS = -2155.19219877
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41016382 eV
energy without entropy = -383.45088058 energy(sigma->0) = -383.42373607
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.2306896E-03 (-0.1733425E-05)
number of electron 184.0000006 magnetization
augmentation part 6.1470777 magnetization
Broyden mixing:
rms(total) = 0.25981E-03 rms(broyden)= 0.25720E-03
rms(prec ) = 0.35442E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7336
8.9145 5.5984 3.0447 2.3660 1.8402 1.8402 1.3242 1.3242 1.1077 1.1077
0.2997 0.3452 1.1288 1.1288 0.9121 0.9121 1.0160 0.8620 0.8620 0.7329
0.7329 0.7380
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15274.26028069
-Hartree energ DENC = -21609.51119962
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.30502156
PAW double counting = 18968.15603128 -18823.68422177
entropy T*S EENTRO = 0.04062302
eigenvalues EBANDS = -2155.21863526
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41039451 eV
energy without entropy = -383.45101754 energy(sigma->0) = -383.42393552
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.8978823E-04 (-0.9029479E-06)
number of electron 184.0000006 magnetization
augmentation part 6.1470919 magnetization
Broyden mixing:
rms(total) = 0.27792E-03 rms(broyden)= 0.27731E-03
rms(prec ) = 0.32896E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7298
9.0922 5.8057 3.2482 2.4046 1.8868 1.8868 1.2460 1.2460 1.0154 1.0154
1.0997 1.0997 1.1350 1.1165 1.1165 0.2997 0.3452 0.8604 0.8604 0.7979
0.7979 0.7047 0.7047
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15274.26028069
-Hartree energ DENC = -21609.49459452
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.30521047
PAW double counting = 18968.07807241 -18823.60627797
entropy T*S EENTRO = 0.04054886
eigenvalues EBANDS = -2155.23542984
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41048430 eV
energy without entropy = -383.45103316 energy(sigma->0) = -383.42400059
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2559227E-04 (-0.2355071E-06)
number of electron 184.0000006 magnetization
augmentation part 6.1470841 magnetization
Broyden mixing:
rms(total) = 0.22853E-03 rms(broyden)= 0.22833E-03
rms(prec ) = 0.27039E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7407
9.1676 6.0153 3.3601 2.3490 1.7960 1.7960 1.4289 1.4289 1.5058 1.0547
1.0547 1.1678 1.1678 1.1998 0.2997 0.3452 0.8989 0.8989 0.9481 0.9481
0.7128 0.7128 0.7600 0.7600
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15274.26028069
-Hartree energ DENC = -21609.48585988
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.30529502
PAW double counting = 18968.03028429 -18823.55847958
entropy T*S EENTRO = 0.04053017
eigenvalues EBANDS = -2155.24426619
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41050989 eV
energy without entropy = -383.45104006 energy(sigma->0) = -383.42401995
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.3149675E-04 (-0.1887294E-06)
number of electron 184.0000006 magnetization
augmentation part 6.1470720 magnetization
Broyden mixing:
rms(total) = 0.13051E-03 rms(broyden)= 0.13026E-03
rms(prec ) = 0.16540E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8350
9.5934 6.9884 4.2161 2.5906 2.5906 1.7287 1.7287 1.2214 1.2214 1.0556
1.0556 1.1825 1.1825 0.2997 0.3452 0.9449 0.9449 1.0670 1.0490 1.0490
0.7945 0.7945 0.7866 0.7215 0.7215
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15274.26028069
-Hartree energ DENC = -21609.47084109
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.30541966
PAW double counting = 18968.12198584 -18823.65021885
entropy T*S EENTRO = 0.04049353
eigenvalues EBANDS = -2155.25936676
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41054139 eV
energy without entropy = -383.45103491 energy(sigma->0) = -383.42403923
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.1868521E-04 (-0.3001145E-06)
number of electron 184.0000006 magnetization
augmentation part 6.1470553 magnetization
Broyden mixing:
rms(total) = 0.14798E-03 rms(broyden)= 0.14786E-03
rms(prec ) = 0.16171E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8131
9.7192 7.0731 4.3703 2.5786 2.5786 1.6028 1.6028 1.3684 1.3684 1.1015
1.1015 1.0969 1.0969 0.2997 0.3452 1.1472 1.0511 1.0511 0.9058 0.9058
0.9182 0.9182 0.7075 0.7075 0.7622 0.7622
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15274.26028069
-Hartree energ DENC = -21609.45141055
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.30545610
PAW double counting = 18968.15071591 -18823.67897184
entropy T*S EENTRO = 0.04044383
eigenvalues EBANDS = -2155.27877981
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41056007 eV
energy without entropy = -383.45100390 energy(sigma->0) = -383.42404135
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.4273148E-05 (-0.1287249E-06)
number of electron 184.0000006 magnetization
augmentation part 6.1470553 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15274.26028069
-Hartree energ DENC = -21609.44635748
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.30534051
PAW double counting = 18968.11592381 -18823.64414989
entropy T*S EENTRO = 0.04043627
eigenvalues EBANDS = -2155.28374385
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41056435 eV
energy without entropy = -383.45100061 energy(sigma->0) = -383.42404310
--------------------------------------------------------------------------------------------------------
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 -57.6215 2 -57.5375 3 -57.8678 4 -57.7076 5 -57.5424
6 -58.0391 7 -93.1861 8 -93.4428 9 -93.3016 10 -93.0191
11 -92.9700 12 -93.2196 13 -93.6042 14 -93.3016 15 -93.0338
16 -93.1857 17 -79.4826 18 -79.9286 19 -80.4047 20 -80.1462
21 -79.5550 22 -79.9457 23 -80.5213 24 -80.2978 25 -72.1861
26 -72.3637 27 -72.5106 28 -72.1577 29 -72.6405 30 -72.4049
31 -41.7255 32 -41.6578 33 -43.5357 34 -41.3504 35 -41.2964
36 -41.3791 37 -41.7220 38 -41.7886 39 -41.7073 40 -44.7424
41 -44.5557 42 -40.0588 43 -39.9597 44 -40.0226 45 -40.0167
46 -39.9245 47 -40.0028 48 -43.0730 49 -43.0866 50 -43.2052
51 -43.2173 52 -41.8413 53 -41.7463 54 -43.6361 55 -41.4661
56 -41.3891 57 -41.4454 58 -41.8225 59 -41.8763 60 -41.8101
61 -44.8272 62 -44.7273 63 -40.0741 64 -40.0177 65 -40.1069
66 -40.0764 67 -40.1612 68 -40.1608 69 -43.3606 70 -43.3411
71 -43.1121 72 -43.1202
E-fermi : -5.3588 XC(G=0): -1.0328 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0795 2.00000
2 -24.9102 2.00000
3 -24.5162 2.00000
4 -24.4128 2.00000
5 -24.2734 2.00000
6 -24.2178 2.00000
7 -23.7518 2.00000
8 -23.6939 2.00000
9 -20.8340 2.00000
10 -20.6945 2.00000
11 -20.5545 2.00000
12 -20.5082 2.00000
13 -19.8034 2.00000
14 -19.7452 2.00000
15 -17.3592 2.00000
16 -17.2688 2.00000
17 -16.8813 2.00000
18 -16.7337 2.00000
19 -16.4351 2.00000
20 -16.3309 2.00000
21 -13.7438 2.00000
22 -13.7320 2.00000
23 -13.4678 2.00000
24 -13.3033 2.00000
25 -13.0274 2.00000
26 -12.9820 2.00000
27 -12.5497 2.00000
28 -12.4103 2.00000
29 -12.3830 2.00000
30 -12.3360 2.00000
31 -11.8198 2.00000
32 -11.7689 2.00000
33 -11.7441 2.00000
34 -11.6181 2.00000
35 -11.5232 2.00000
36 -11.4789 2.00000
37 -10.7336 2.00000
38 -10.6514 2.00000
39 -10.3377 2.00000
40 -10.2883 2.00000
41 -10.0787 2.00000
42 -10.0111 2.00000
43 -9.8966 2.00000
44 -9.8444 2.00000
45 -9.8146 2.00000
46 -9.8138 2.00000
47 -9.7317 2.00000
48 -9.6560 2.00000
49 -9.5322 2.00000
50 -9.5069 2.00000
51 -9.4082 2.00000
52 -9.3656 2.00000
53 -9.2423 2.00000
54 -9.1911 2.00000
55 -9.1470 2.00000
56 -9.1238 2.00000
57 -8.8541 2.00000
58 -8.8200 2.00000
59 -8.7636 2.00000
60 -8.6838 2.00000
61 -8.6444 2.00000
62 -8.4831 2.00000
63 -8.3352 2.00000
64 -8.2655 2.00000
65 -8.2303 2.00000
66 -8.1591 2.00000
67 -8.0512 2.00000
68 -8.0126 2.00000
69 -7.8651 2.00000
70 -7.7839 2.00000
71 -7.7396 2.00000
72 -7.5742 2.00000
73 -7.4914 2.00000
74 -7.4127 2.00000
75 -7.3449 2.00000
76 -7.2658 2.00000
77 -7.2163 2.00000
78 -7.1644 2.00000
79 -7.0778 2.00000
80 -7.0328 2.00000
81 -6.8766 2.00000
82 -6.8378 2.00000
83 -6.7376 2.00000
84 -6.6075 2.00000
85 -6.2756 2.00000
86 -6.2712 2.00000
87 -6.0474 2.00001
88 -6.0076 2.00004
89 -5.8151 2.00581
90 -5.5856 2.06807
91 -5.5434 2.03046
92 -5.4921 1.89560
93 -0.9515 -0.00000
94 -0.7107 -0.00000
95 -0.5707 -0.00000
96 -0.4761 -0.00000
97 -0.3023 -0.00000
98 -0.2772 -0.00000
99 -0.1149 -0.00000
100 -0.0311 0.00000
101 0.0394 0.00000
102 0.1829 0.00000
103 0.2102 0.00000
104 0.2394 0.00000
105 0.2856 0.00000
106 0.3464 0.00000
107 0.4070 0.00000
108 0.4259 0.00000
109 0.4814 0.00000
110 0.5035 0.00000
111 0.5296 0.00000
112 0.5730 0.00000
113 0.6173 0.00000
114 0.6674 0.00000
115 0.7058 0.00000
116 0.7191 0.00000
117 0.7451 0.00000
118 0.7774 0.00000
119 0.8229 0.00000
120 0.8477 0.00000
121 0.8608 0.00000
122 0.8827 0.00000
123 0.9132 0.00000
124 0.9299 0.00000
125 0.9897 0.00000
126 1.0245 0.00000
127 1.0616 0.00000
128 1.0704 0.00000
129 1.0928 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
10.182 13.540 0.000 -0.003 -0.001 -0.001 0.011 0.004
13.540 18.004 0.000 -0.004 -0.002 -0.001 0.014 0.006
0.000 0.000 -4.318 -0.002 0.003 8.449 0.004 -0.005
-0.003 -0.004 -0.002 -4.314 -0.001 0.004 8.442 0.002
-0.001 -0.002 0.003 -0.001 -4.314 -0.005 0.002 8.442
-0.001 -0.001 8.449 0.004 -0.005 -18.669 -0.008 0.010
0.011 0.014 0.004 8.442 0.002 -0.008 -18.654 -0.004
0.004 0.006 -0.005 0.002 8.442 0.010 -0.004 -18.655
total augmentation occupancy for first ion, spin component: 1
7.264 -3.079 0.022 -0.196 -0.114 0.003 -0.030 -0.018
-3.079 1.331 -0.016 0.158 0.083 -0.002 0.017 0.010
0.022 -0.016 1.592 -0.005 0.003 0.137 0.005 -0.006
-0.196 0.158 -0.005 1.600 -0.006 0.005 0.128 0.002
-0.114 0.083 0.003 -0.006 1.595 -0.006 0.002 0.128
0.003 -0.002 0.137 0.005 -0.006 0.012 0.001 -0.001
-0.030 0.017 0.005 0.128 0.002 0.001 0.011 0.000
-0.018 0.010 -0.006 0.002 0.128 -0.001 0.000 0.011
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 3068.17747 5675.84697 6530.22348 1125.95364 1081.11701 -955.12940
Hartree 5133.20870 7705.62816 8770.57492 900.21999 917.17262 -911.76806
E(xc) -724.19388 -723.70405 -724.25363 0.66478 0.41008 0.01805
Local -10181.34151-15344.87555-17305.53945 -1983.53555 -1984.60752 1879.47532
n-local -63.36064 -63.58485 -66.11169 0.57147 0.41463 1.07854
augment 9.99506 9.33602 11.85280 -2.16510 -0.59675 -0.51471
Kinetic 2734.54742 2718.77903 2758.86385 -43.08794 -13.92644 -12.91252
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.2046369 -9.8115344 -11.6269679 -1.3786969 -0.0163582 0.2472281
in kB -1.8166264 -1.7466464 -2.0698294 -0.2454352 -0.0029121 0.0440115
external PRESSURE = -1.8777007 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
-----------------------------------------------------------------------------------------------
0.948E+02 -.167E+02 0.116E+03 -.935E+02 0.165E+02 -.112E+03 -.137E+01 0.297E+00 -.345E+01 0.238E-03 0.112E-03 0.286E-04
-.211E+02 0.128E+03 -.807E+02 0.194E+02 -.125E+03 0.799E+02 0.173E+01 -.245E+01 0.780E+00 0.885E-04 0.171E-04 -.692E-04
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0.705E+02 0.559E+02 -.715E+02 -.675E+02 -.562E+02 0.708E+02 -.302E+01 0.238E+00 0.650E+00 0.369E-04 -.254E-04 -.118E-03
0.115E+03 0.936E+02 0.758E+02 -.112E+03 -.934E+02 -.749E+02 -.293E+01 -.221E+00 -.830E+00 0.451E-04 0.529E-04 0.143E-03
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0.116E+03 -.187E+03 -.279E+03 -.141E+03 0.185E+03 0.308E+03 0.250E+02 0.151E+01 -.287E+02 0.190E-03 0.595E-04 -.186E-03
0.150E+03 -.236E+01 0.467E+02 -.149E+03 -.773E+01 -.577E+02 -.104E+01 0.101E+02 0.110E+02 0.208E-03 -.331E-04 0.788E-04
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0.132E+03 0.639E+02 -.546E+02 -.132E+03 -.655E+02 0.553E+02 -.263E+00 0.157E+01 -.643E+00 0.175E-03 -.590E-04 -.132E-03
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0.401E+02 0.566E+02 -.514E+01 -.421E+02 -.588E+02 0.577E+01 0.205E+01 0.225E+01 -.630E+00 0.317E-04 0.637E-04 0.215E-04
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0.349E+02 -.130E+02 0.320E+02 -.376E+02 0.162E+02 -.354E+02 0.274E+01 -.321E+01 0.347E+01 0.184E-04 0.145E-04 -.296E-04
0.109E+02 -.887E+01 -.750E+02 -.112E+02 0.111E+02 0.798E+02 0.287E+00 -.228E+01 -.484E+01 -.887E-06 -.179E-04 -.417E-04
0.434E+02 0.635E+02 -.205E+02 -.459E+02 -.682E+02 0.208E+02 0.258E+01 0.468E+01 -.212E+00 0.103E-04 -.145E-04 -.112E-04
0.368E+02 0.768E+02 0.163E+02 -.382E+02 -.820E+02 -.166E+02 0.141E+01 0.518E+01 0.331E+00 0.201E-04 0.169E-04 0.286E-04
0.357E+02 -.682E+01 0.685E+02 -.372E+02 0.914E+01 -.731E+02 0.143E+01 -.233E+01 0.459E+01 0.177E-04 0.235E-04 0.399E-04
0.573E+02 0.461E+01 -.230E+02 -.603E+02 -.240E+01 0.269E+02 0.304E+01 -.221E+01 -.387E+01 0.101E-04 0.201E-04 0.351E-04
-.228E+02 0.127E+03 -.135E+02 0.237E+02 -.135E+03 0.134E+02 -.843E+00 0.824E+01 0.955E-01 -.171E-05 -.122E-04 0.473E-05
0.157E+02 0.308E+02 0.111E+03 -.189E+02 -.316E+02 -.119E+03 0.318E+01 0.839E+00 0.761E+01 -.674E-05 0.477E-05 0.258E-04
-.576E+02 0.211E+02 -.400E+02 0.590E+02 -.224E+02 0.424E+02 -.137E+01 0.125E+01 -.249E+01 -.530E-04 -.504E-04 -.138E-03
-.702E+02 0.168E+01 0.335E+02 0.721E+02 -.170E+01 -.358E+02 -.197E+01 0.116E-01 0.237E+01 -.606E-04 0.504E-04 -.131E-03
0.112E+02 -.520E+02 -.264E+02 -.129E+02 0.546E+02 0.267E+02 0.169E+01 -.255E+01 -.262E+00 -.117E-03 0.228E-04 -.156E-03
0.863E+00 0.136E+02 -.522E+02 -.191E+01 -.159E+02 0.542E+02 0.104E+01 0.220E+01 -.194E+01 -.938E-04 -.294E-04 -.897E-04
0.250E+02 -.360E+02 0.156E+01 -.280E+02 0.360E+02 -.133E+01 0.298E+01 0.379E-02 -.230E+00 0.304E-04 0.559E-04 -.144E-03
-.230E+02 -.649E+02 0.812E+00 0.240E+02 0.677E+02 -.284E+00 -.102E+01 -.285E+01 -.530E+00 -.757E-04 -.112E-04 -.191E-03
0.189E+02 0.319E+02 0.667E+02 -.225E+02 -.373E+02 -.700E+02 0.357E+01 0.535E+01 0.329E+01 -.661E-04 -.325E-04 -.146E-03
-.897E+02 -.256E+02 0.537E+02 0.965E+02 0.263E+02 -.564E+02 -.670E+01 -.635E+00 0.267E+01 0.829E-04 0.501E-04 -.143E-03
-.787E+02 0.416E+02 -.376E+02 0.832E+02 -.467E+02 0.395E+02 -.448E+01 0.522E+01 -.195E+01 -.167E-03 0.807E-04 -.155E-03
-.676E+02 -.727E+02 0.139E+02 0.711E+02 0.781E+02 -.167E+02 -.355E+01 -.551E+01 0.279E+01 -.161E-03 -.131E-03 -.851E-04
-----------------------------------------------------------------------------------------------
-.422E+02 0.211E+02 0.930E+02 -.213E-12 0.568E-13 -.142E-12 0.422E+02 -.211E+02 -.930E+02 0.475E-03 0.250E-02 -.723E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.75340 10.71307 6.34513 -0.000787 0.040940 -0.009041
11.13591 8.52967 8.54146 0.001634 0.000082 -0.002005
13.86280 10.45057 6.17694 -0.036387 0.031850 0.031318
17.50404 6.94309 4.63229 0.026074 -0.018890 0.010899
15.61269 7.73085 6.95361 -0.027205 -0.009617 -0.055487
15.19560 4.94995 4.00942 0.000141 -0.001508 -0.002657
10.18564 10.04842 8.01155 0.001979 0.020287 -0.004829
12.39321 11.58596 6.27343 0.021287 0.037820 -0.010458
7.02918 9.72050 8.34999 0.013438 0.000331 -0.005849
5.35976 8.06106 10.20085 0.002599 0.005646 0.002350
6.90737 6.74697 7.86217 -0.003066 -0.005363 0.001521
17.38178 7.59678 6.39382 -0.061793 -0.032626 0.066197
17.02230 5.16244 4.36305 0.002904 0.004451 -0.008604
19.34710 10.00955 6.89413 0.006285 0.016227 -0.007356
19.07946 12.18784 8.95499 0.016998 0.005393 -0.008838
18.16409 12.70646 6.11533 0.009409 -0.002098 0.014982
10.28586 11.25337 9.14013 -0.010611 -0.012606 0.006543
8.59968 9.60574 7.89128 -0.006634 0.000592 0.005052
12.45605 12.44955 7.71525 -0.032185 0.061828 -0.063553
12.40710 12.59886 4.95124 -0.030581 0.060184 0.048213
18.24841 6.62415 7.41224 0.121290 -0.048366 -0.054404
18.03439 9.11234 6.46295 0.009753 -0.040691 0.019873
17.47523 4.38892 5.77812 0.000226 -0.013710 0.005868
17.91482 4.42596 3.16449 -0.004381 -0.006609 -0.029393
6.43986 8.14713 8.82223 -0.002056 0.000902 -0.005047
6.94439 6.99145 6.15742 -0.012402 -0.000823 -0.000686
3.93357 9.02648 10.09372 -0.003208 -0.004341 -0.003186
18.88068 11.63134 7.29889 -0.009269 0.013912 -0.013058
18.50085 12.31527 4.47196 -0.054786 0.008239 0.027810
20.66192 12.58609 9.50490 0.063269 0.021253 -0.014345
10.74657 9.90360 5.59494 0.010065 0.022528 -0.001515
10.00185 11.45091 6.01398 -0.069139 -0.008845 -0.006237
10.99790 11.89743 8.94326 0.006079 0.006638 0.000227
11.03581 7.70947 7.81454 0.000038 -0.004326 -0.002893
10.75612 8.16833 9.50915 -0.000807 0.001970 0.000229
12.20713 8.74933 8.66554 0.004498 -0.001593 -0.001119
14.83174 10.97301 6.17824 -0.017624 0.066154 -0.019781
13.81533 9.82076 5.27594 -0.016470 0.018921 -0.024600
13.85922 9.78645 7.04999 -0.014885 -0.008000 0.021831
13.22049 13.02963 7.86225 -0.022238 0.005818 0.012693
13.27230 12.75013 4.53730 -0.050387 0.027422 -0.002917
6.85707 10.63480 9.51928 0.001885 0.001399 -0.001109
6.26504 10.25325 7.18392 0.003376 -0.002127 -0.000808
4.97413 6.62703 10.32322 0.002026 -0.003114 0.005409
6.05167 8.54923 11.42867 0.001194 0.002022 -0.003936
8.28537 6.31377 8.23567 -0.000370 -0.000622 -0.001256
5.91345 5.67919 8.16770 -0.001772 -0.001106 0.000351
7.73657 7.47436 5.73999 0.002559 0.000964 -0.001811
6.08982 7.20863 5.64905 0.003530 -0.001311 0.002889
3.92862 9.97904 10.44821 0.001980 0.004499 0.000985
3.25428 8.90787 9.34614 0.005155 -0.001443 0.005071
16.91918 7.57997 3.94569 0.008936 0.005686 0.038523
18.56223 7.04653 4.33662 0.032220 -0.010221 -0.040611
18.17496 5.68337 7.14801 0.049925 -0.033682 0.033000
15.06752 8.37029 6.25085 -0.023373 -0.054597 0.003415
15.55353 8.20175 7.94810 0.003957 -0.081676 -0.032785
15.09199 6.76140 6.98902 0.119667 -0.026621 0.063593
14.91726 3.88721 3.94110 0.005176 -0.001882 -0.000883
14.91596 5.43223 3.05917 -0.006149 -0.000113 0.000990
14.58409 5.40613 4.80248 0.001051 0.000406 0.000292
17.56373 3.42260 5.74372 0.002920 0.011005 -0.002440
17.51734 4.34194 2.28411 0.008379 0.000621 0.017765
20.00934 9.43677 8.10372 -0.004619 -0.003926 -0.001675
20.29861 10.00430 5.74374 -0.006941 -0.006484 0.003067
18.25232 13.42695 9.05047 -0.007405 0.019689 -0.003427
18.58712 11.12706 9.87522 -0.005478 -0.023396 0.021742
16.67080 12.69231 6.22664 0.003814 0.001751 0.001954
18.67461 14.08462 6.38151 -0.007281 -0.019695 -0.002731
18.00615 11.55332 4.01673 -0.031273 -0.029168 -0.022956
19.44509 12.39264 4.10562 0.074016 0.005304 -0.022761
21.30333 11.83880 9.76673 -0.032826 0.046954 -0.016081
21.17215 13.36625 9.09208 -0.035339 -0.058495 0.038479
-----------------------------------------------------------------------------------
total drift: -0.009454 -0.034038 0.038081
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.4105643469 eV
energy without entropy= -383.4510006123 energy(sigma->0) = -383.42404310
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.674 1.512 0.017 2.203
4 0.672 1.492 0.013 2.177
5 0.673 1.511 0.017 2.202
6 0.672 1.504 0.017 2.193
7 0.666 0.959 0.334 1.960
8 0.673 0.964 0.319 1.955
9 0.674 0.965 0.272 1.912
10 0.678 0.982 0.237 1.898
11 0.679 0.981 0.235 1.895
12 0.668 0.963 0.336 1.967
13 0.672 0.959 0.318 1.949
14 0.674 0.966 0.272 1.912
15 0.678 0.982 0.238 1.899
16 0.679 0.978 0.239 1.896
17 1.244 2.948 0.010 4.203
18 1.233 2.980 0.004 4.217
19 1.243 2.948 0.010 4.201
20 1.246 2.941 0.011 4.198
21 1.246 2.946 0.011 4.203
22 1.236 2.972 0.005 4.213
23 1.242 2.951 0.010 4.203
24 1.245 2.944 0.010 4.200
25 0.976 2.189 0.006 3.171
26 0.963 2.236 0.014 3.213
27 0.962 2.237 0.014 3.213
28 0.974 2.198 0.006 3.178
29 0.962 2.238 0.014 3.215
30 0.964 2.234 0.014 3.211
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 0.163
38 0.162 0.002 0.000 0.164
39 0.162 0.002 0.000 0.165
40 0.154 0.006 0.000 0.160
41 0.155 0.006 0.000 0.161
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.152 0.001 0.000 0.152
45 0.151 0.001 0.000 0.152
46 0.152 0.001 0.000 0.152
47 0.152 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.161 0.004 0.000 0.165
51 0.161 0.004 0.000 0.165
52 0.159 0.002 0.000 0.162
53 0.159 0.002 0.000 0.161
54 0.149 0.006 0.000 0.155
55 0.163 0.002 0.000 0.166
56 0.161 0.002 0.000 0.163
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.152
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.152 0.001 0.000 0.152
67 0.152 0.001 0.000 0.153
68 0.152 0.001 0.000 0.152
69 0.161 0.004 0.000 0.165
70 0.161 0.004 0.000 0.165
71 0.160 0.004 0.000 0.165
72 0.160 0.004 0.000 0.165
--------------------------------------------------
tot 33.11 55.79 3.04 91.94
total amount of memory used by VASP MPI-rank0 1508470. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7992. kBytes
fftplans : 324100. kBytes
grid : 807441. kBytes
one-center: 221. kBytes
wavefun : 338716. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 309.711
User time (sec): 305.101
System time (sec): 4.611
Elapsed time (sec): 309.827
Maximum memory used (kb): 2887936.
Average memory used (kb): N/A
Minor page faults: 240406
Major page faults: 0
Voluntary context switches: 3407