iterations/neb0_image03_iter18_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 01:32:57
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.11 0.73 0.75 0.32
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.353 0.550 0.422- 31 1.10 32 1.10 8 1.86 7 1.88
2 0.366 0.441 0.569- 36 1.10 35 1.10 34 1.10 7 1.87
3 0.457 0.535 0.412- 39 1.10 38 1.10 37 1.10 8 1.87
4 0.589 0.332 0.310- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.525 0.375 0.463- 55 1.10 57 1.10 56 1.10 12 1.87
6 0.512 0.233 0.268- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.334 0.517 0.533- 18 1.65 17 1.65 2 1.87 1 1.88
8 0.408 0.592 0.418- 20 1.66 19 1.68 1 1.86 3 1.87
9 0.229 0.501 0.556- 43 1.49 42 1.49 18 1.64 25 1.75
10 0.173 0.418 0.679- 44 1.49 45 1.49 27 1.73 25 1.75
11 0.225 0.352 0.523- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.584 0.366 0.427- 22 1.65 21 1.66 5 1.87 4 1.88
13 0.573 0.243 0.292- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.651 0.486 0.460- 63 1.49 64 1.49 22 1.65 28 1.74
15 0.642 0.595 0.598- 66 1.49 65 1.49 30 1.73 28 1.76
16 0.611 0.621 0.408- 68 1.49 67 1.50 29 1.72 28 1.75
17 0.337 0.577 0.609- 33 0.98 7 1.65
18 0.281 0.495 0.525- 9 1.64 7 1.65
19 0.410 0.637 0.513- 40 0.97 8 1.68
20 0.408 0.643 0.330- 41 0.97 8 1.66
21 0.613 0.317 0.495- 54 0.98 12 1.66
22 0.607 0.441 0.432- 14 1.65 12 1.65
23 0.588 0.205 0.386- 61 0.97 13 1.68
24 0.603 0.206 0.212- 62 0.97 13 1.67
25 0.209 0.422 0.587- 9 1.75 10 1.75 11 1.76
26 0.226 0.365 0.410- 49 1.02 48 1.02 11 1.72
27 0.125 0.466 0.672- 51 1.02 50 1.02 10 1.73
28 0.635 0.567 0.487- 14 1.74 16 1.75 15 1.76
29 0.622 0.601 0.299- 69 1.02 70 1.02 16 1.72
30 0.694 0.614 0.634- 72 1.02 71 1.02 15 1.73
31 0.353 0.510 0.372- 1 1.10
32 0.328 0.587 0.400- 1 1.10
33 0.361 0.610 0.595- 17 0.98
34 0.362 0.400 0.520- 2 1.10
35 0.353 0.423 0.633- 2 1.10
36 0.401 0.452 0.577- 2 1.10
37 0.489 0.562 0.411- 3 1.10
38 0.456 0.504 0.351- 3 1.10
39 0.458 0.501 0.469- 3 1.10
40 0.435 0.666 0.523- 19 0.97
41 0.437 0.652 0.301- 20 0.97
42 0.223 0.547 0.634- 9 1.49
43 0.203 0.527 0.478- 9 1.49
44 0.160 0.346 0.687- 10 1.49
45 0.196 0.442 0.761- 10 1.49
46 0.271 0.330 0.548- 11 1.49
47 0.191 0.299 0.544- 11 1.49
48 0.252 0.389 0.382- 26 1.02
49 0.197 0.375 0.376- 26 1.02
50 0.125 0.514 0.696- 27 1.02
51 0.103 0.460 0.622- 27 1.02
52 0.570 0.364 0.264- 4 1.10
53 0.624 0.338 0.290- 4 1.10
54 0.611 0.270 0.477- 21 0.98
55 0.506 0.408 0.419- 5 1.10
56 0.524 0.396 0.531- 5 1.10
57 0.508 0.326 0.466- 5 1.10
58 0.503 0.180 0.264- 6 1.10
59 0.503 0.257 0.205- 6 1.10
60 0.492 0.256 0.321- 6 1.10
61 0.591 0.156 0.384- 23 0.97
62 0.590 0.202 0.153- 24 0.97
63 0.673 0.457 0.541- 14 1.49
64 0.682 0.485 0.384- 14 1.49
65 0.614 0.657 0.604- 15 1.49
66 0.625 0.542 0.659- 15 1.49
67 0.561 0.620 0.416- 16 1.50
68 0.628 0.689 0.426- 16 1.49
69 0.606 0.563 0.269- 29 1.02
70 0.654 0.605 0.274- 29 1.02
71 0.716 0.577 0.652- 30 1.02
72 0.711 0.653 0.607- 30 1.02
LATTYP: Found a simple orthorhombic cell.
ALAT = 15.0000000000
B/A-ratio = 1.3333333333
C/A-ratio = 2.0000000000
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, -15.0000000000)
A2 = ( 0.0000000000, 20.0000000000, 0.0000000000)
A3 = ( 30.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 9000.0000
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
position of ions in fractional coordinates (direct lattice)
0.352982470 0.550238470 0.422163820
0.365559900 0.441253530 0.568656830
0.457234840 0.534892820 0.411680940
0.589013520 0.332415500 0.309714880
0.525016610 0.374544550 0.463338660
0.512152810 0.232710710 0.268170800
0.333922360 0.517230060 0.533253230
0.408163880 0.592473340 0.417938290
0.228674940 0.500848750 0.555880970
0.172990820 0.417851710 0.679119850
0.224606510 0.352152540 0.523335690
0.584252450 0.365889860 0.426736910
0.573031530 0.243332260 0.291727960
0.650618020 0.485758290 0.460406590
0.641514490 0.594553860 0.597800360
0.611167360 0.620530140 0.408382580
0.337177370 0.577491070 0.608501780
0.281010800 0.495328540 0.525238700
0.409827520 0.636723970 0.513141270
0.408487540 0.643441460 0.330215930
0.612938760 0.316872340 0.494731500
0.606855370 0.441010750 0.431682420
0.588204730 0.204697850 0.386067620
0.602717770 0.206253090 0.211866840
0.209044340 0.422146300 0.587313500
0.225815670 0.364641060 0.409768400
0.125478540 0.466183910 0.672008290
0.635063350 0.566853850 0.487318040
0.622251220 0.601254480 0.298829530
0.694425060 0.614414310 0.634239370
0.352534360 0.509798450 0.372142910
0.328008510 0.587340280 0.400176550
0.360959720 0.609667910 0.595412080
0.362226560 0.400254300 0.520151100
0.352894070 0.423180090 0.633162940
0.401271360 0.452227470 0.576908350
0.489037080 0.562463750 0.410980510
0.455805200 0.504250460 0.350759160
0.458149020 0.500757780 0.469118180
0.435035810 0.666145490 0.523370950
0.436863940 0.652094430 0.301392110
0.222908500 0.546518030 0.633892080
0.203174440 0.527426870 0.478170310
0.160121550 0.346142230 0.687326660
0.196037800 0.442168640 0.761016580
0.270525830 0.330438480 0.548225870
0.191480690 0.298718980 0.543661330
0.252293810 0.388525630 0.381783070
0.197349090 0.375216790 0.375739660
0.125300760 0.513800000 0.695752560
0.102816210 0.460198810 0.622265020
0.569597540 0.364187460 0.263767240
0.624335320 0.337560700 0.290127020
0.611320030 0.269780750 0.477221000
0.505956700 0.407504760 0.418709250
0.523750710 0.396112870 0.530820710
0.508194090 0.325662860 0.465691100
0.502862480 0.179581940 0.263555940
0.502880200 0.256859320 0.204813070
0.491748370 0.255581510 0.320959730
0.591062670 0.156395410 0.383779580
0.589565200 0.202331370 0.153119190
0.672633630 0.457074210 0.541017570
0.682315850 0.485442750 0.383675860
0.614059160 0.656619120 0.604322410
0.625207120 0.541579180 0.659360370
0.561396840 0.619817770 0.416034620
0.628170810 0.689396900 0.426381110
0.605869910 0.562887370 0.268696940
0.653902050 0.604843480 0.274482030
0.715719460 0.577180020 0.651931080
0.711288980 0.653402340 0.606980940
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)
0.35298247 0.55023847 0.42216382
0.36555990 0.44125353 0.56865683
0.45723484 0.53489282 0.41168094
0.58901352 0.33241550 0.30971488
0.52501661 0.37454455 0.46333866
0.51215281 0.23271071 0.26817080
0.33392236 0.51723006 0.53325323
0.40816388 0.59247334 0.41793829
0.22867494 0.50084875 0.55588097
0.17299082 0.41785171 0.67911985
0.22460651 0.35215254 0.52333569
0.58425245 0.36588986 0.42673691
0.57303153 0.24333226 0.29172796
0.65061802 0.48575829 0.46040659
0.64151449 0.59455386 0.59780036
0.61116736 0.62053014 0.40838258
0.33717737 0.57749107 0.60850178
0.28101080 0.49532854 0.52523870
0.40982752 0.63672397 0.51314127
0.40848754 0.64344146 0.33021593
0.61293876 0.31687234 0.49473150
0.60685537 0.44101075 0.43168242
0.58820473 0.20469785 0.38606762
0.60271777 0.20625309 0.21186684
0.20904434 0.42214630 0.58731350
0.22581567 0.36464106 0.40976840
0.12547854 0.46618391 0.67200829
0.63506335 0.56685385 0.48731804
0.62225122 0.60125448 0.29882953
0.69442506 0.61441431 0.63423937
0.35253436 0.50979845 0.37214291
0.32800851 0.58734028 0.40017655
0.36095972 0.60966791 0.59541208
0.36222656 0.40025430 0.52015110
0.35289407 0.42318009 0.63316294
0.40127136 0.45222747 0.57690835
0.48903708 0.56246375 0.41098051
0.45580520 0.50425046 0.35075916
0.45814902 0.50075778 0.46911818
0.43503581 0.66614549 0.52337095
0.43686394 0.65209443 0.30139211
0.22290850 0.54651803 0.63389208
0.20317444 0.52742687 0.47817031
0.16012155 0.34614223 0.68732666
0.19603780 0.44216864 0.76101658
0.27052583 0.33043848 0.54822587
0.19148069 0.29871898 0.54366133
0.25229381 0.38852563 0.38178307
0.19734909 0.37521679 0.37573966
0.12530076 0.51380000 0.69575256
0.10281621 0.46019881 0.62226502
0.56959754 0.36418746 0.26376724
0.62433532 0.33756070 0.29012702
0.61132003 0.26978075 0.47722100
0.50595670 0.40750476 0.41870925
0.52375071 0.39611287 0.53082071
0.50819409 0.32566286 0.46569110
0.50286248 0.17958194 0.26355594
0.50288020 0.25685932 0.20481307
0.49174837 0.25558151 0.32095973
0.59106267 0.15639541 0.38377958
0.58956520 0.20233137 0.15311919
0.67263363 0.45707421 0.54101757
0.68231585 0.48544275 0.38367586
0.61405916 0.65661912 0.60432241
0.62520712 0.54157918 0.65936037
0.56139684 0.61981777 0.41603462
0.62817081 0.68939690 0.42638111
0.60586991 0.56288737 0.26869694
0.65390205 0.60484348 0.27448203
0.71571946 0.57718002 0.65193108
0.71128898 0.65340234 0.60698094
position of ions in cartesian coordinates (Angst):
10.58947410 11.00476940 6.33245730
10.96679700 8.82507060 8.52985245
13.71704520 10.69785640 6.17521410
17.67040560 6.64831000 4.64572320
15.75049830 7.49089100 6.95007990
15.36458430 4.65421420 4.02256200
10.01767080 10.34460120 7.99879845
12.24491640 11.84946680 6.26907435
6.86024820 10.01697500 8.33821455
5.18972460 8.35703420 10.18679775
6.73819530 7.04305080 7.85003535
17.52757350 7.31779720 6.40105365
17.19094590 4.86664520 4.37591940
19.51854060 9.71516580 6.90609885
19.24543470 11.89107720 8.96700540
18.33502080 12.41060280 6.12573870
10.11532110 11.54982140 9.12752670
8.43032400 9.90657080 7.87858050
12.29482560 12.73447940 7.69711905
12.25462620 12.86882920 4.95323895
18.38816280 6.33744680 7.42097250
18.20566110 8.82021500 6.47523630
17.64614190 4.09395700 5.79101430
18.08153310 4.12506180 3.17800260
6.27133020 8.44292600 8.80970250
6.77447010 7.29282120 6.14652600
3.76435620 9.32367820 10.08012435
19.05190050 11.33707700 7.30977060
18.66753660 12.02508960 4.48244295
20.83275180 12.28828620 9.51359055
10.57603080 10.19596900 5.58214365
9.84025530 11.74680560 6.00264825
10.82879160 12.19335820 8.93118120
10.86679680 8.00508600 7.80226650
10.58682210 8.46360180 9.49744410
12.03814080 9.04454940 8.65362525
14.67111240 11.24927500 6.16470765
13.67415600 10.08500920 5.26138740
13.74447060 10.01515560 7.03677270
13.05107430 13.32290980 7.85056425
13.10591820 13.04188860 4.52088165
6.68725500 10.93036060 9.50838120
6.09523320 10.54853740 7.17255465
4.80364650 6.92284460 10.30989990
5.88113400 8.84337280 11.41524870
8.11577490 6.60876960 8.22338805
5.74442070 5.97437960 8.15491995
7.56881430 7.77051260 5.72674605
5.92047270 7.50433580 5.63609490
3.75902280 10.27600000 10.43628840
3.08448630 9.20397620 9.33397530
17.08792620 7.28374920 3.95650860
18.73005960 6.75121400 4.35190530
18.33960090 5.39561500 7.15831500
15.17870100 8.15009520 6.28063875
15.71252130 7.92225740 7.96231065
15.24582270 6.51325720 6.98536650
15.08587440 3.59163880 3.95333910
15.08640600 5.13718640 3.07219605
14.75245110 5.11163020 4.81439595
17.73188010 3.12790820 5.75669370
17.68695600 4.04662740 2.29678785
20.17900890 9.14148420 8.11526355
20.46947550 9.70885500 5.75513790
18.42177480 13.13238240 9.06483615
18.75621360 10.83158360 9.89040555
16.84190520 12.39635540 6.24051930
18.84512430 13.78793800 6.39571665
18.17609730 11.25774740 4.03045410
19.61706150 12.09686960 4.11723045
21.47158380 11.54360040 9.77896620
21.33866940 13.06804680 9.10471410
--------------------------------------------------------------------------------------------------------
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 1508471. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7993. kBytes
fftplans : 324100. kBytes
grid : 807441. kBytes
one-center: 221. kBytes
wavefun : 338716. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 97 NGY = 65 NGZ = 49
(NGX =300 NGY =196 NGZ =160)
gives a total of 308945 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 184.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2397
Maximum index for augmentation-charges 4257 (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) : 0.1618548E+04 (-0.4227582E+04)
number of electron 184.0000000 magnetization
augmentation part 184.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.31250872
-Hartree energ DENC = -20168.57492984
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.69106388
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.02735130
eigenvalues EBANDS = -932.70354651
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1618.54769713 eV
energy without entropy = 1618.57504843 energy(sigma->0) = 1618.55681423
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.1320886E+04 (-0.1243636E+04)
number of electron 184.0000000 magnetization
augmentation part 184.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.31250872
-Hartree energ DENC = -20168.57492984
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.69106388
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05064596
eigenvalues EBANDS = -2253.66745664
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 297.66178427 eV
energy without entropy = 297.61113831 energy(sigma->0) = 297.64490229
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 364
total energy-change (2. order) :-0.6550140E+03 (-0.6514074E+03)
number of electron 184.0000000 magnetization
augmentation part 184.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.31250872
-Hartree energ DENC = -20168.57492984
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.69106388
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01741662
eigenvalues EBANDS = -2908.64818212
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -357.35217055 eV
energy without entropy = -357.36958717 energy(sigma->0) = -357.35797609
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.7607782E+02 (-0.7575917E+02)
number of electron 184.0000000 magnetization
augmentation part 184.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.31250872
-Hartree energ DENC = -20168.57492984
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.69106388
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03014909
eigenvalues EBANDS = -2984.73873296
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.42998892 eV
energy without entropy = -433.46013802 energy(sigma->0) = -433.44003862
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.1729044E+01 (-0.1726313E+01)
number of electron 183.9999962 magnetization
augmentation part 8.2938815 magnetization
Broyden mixing:
rms(total) = 0.42657E+01 rms(broyden)= 0.42632E+01
rms(prec ) = 0.44260E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.31250872
-Hartree energ DENC = -20168.57492984
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.69106388
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03036073
eigenvalues EBANDS = -2986.46798819
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.15903252 eV
energy without entropy = -435.18939325 energy(sigma->0) = -435.16915276
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.4605240E+02 (-0.1503676E+02)
number of electron 183.9999963 magnetization
augmentation part 6.3967398 magnetization
Broyden mixing:
rms(total) = 0.20824E+01 rms(broyden)= 0.20816E+01
rms(prec ) = 0.21203E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1498
1.1498
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.31250872
-Hartree energ DENC = -20595.23703005
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.03442464
PAW double counting = 10128.10474670 -9982.62157377
entropy T*S EENTRO = 0.04260656
eigenvalues EBANDS = -2533.98401783
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.10662943 eV
energy without entropy = -389.14923599 energy(sigma->0) = -389.12083162
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.3511624E+01 (-0.1240405E+01)
number of electron 183.9999962 magnetization
augmentation part 6.1019014 magnetization
Broyden mixing:
rms(total) = 0.10425E+01 rms(broyden)= 0.10423E+01
rms(prec ) = 0.10677E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2885
1.2885 1.2885
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.31250872
-Hartree energ DENC = -20735.47315640
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.25488567
PAW double counting = 15035.41340013 -14890.65129141
entropy T*S EENTRO = 0.04375640
eigenvalues EBANDS = -2397.73681456
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.59500586 eV
energy without entropy = -385.63876226 energy(sigma->0) = -385.60959132
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1440600E+01 (-0.2577176E+00)
number of electron 183.9999962 magnetization
augmentation part 6.1987991 magnetization
Broyden mixing:
rms(total) = 0.43154E+00 rms(broyden)= 0.43147E+00
rms(prec ) = 0.45006E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4679
2.2593 1.0722 1.0722
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.31250872
-Hartree energ DENC = -20806.02851821
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.24677349
PAW double counting = 17259.22476531 -17114.67128345
entropy T*S EENTRO = 0.02690788
eigenvalues EBANDS = -2329.50726482
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.15440549 eV
energy without entropy = -384.18131337 energy(sigma->0) = -384.16337478
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.5639547E+00 (-0.7350398E-01)
number of electron 183.9999962 magnetization
augmentation part 6.1695216 magnetization
Broyden mixing:
rms(total) = 0.11911E+00 rms(broyden)= 0.11890E+00
rms(prec ) = 0.14032E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3447
2.2876 1.1396 0.9758 0.9758
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.31250872
-Hartree energ DENC = -20885.94707390
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.40500082
PAW double counting = 18925.61021583 -18781.35731131
entropy T*S EENTRO = 0.03317629
eigenvalues EBANDS = -2252.88867287
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.59045082 eV
energy without entropy = -383.62362711 energy(sigma->0) = -383.60150958
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) : 0.4790199E-01 (-0.5747735E-01)
number of electron 183.9999963 magnetization
augmentation part 6.1602384 magnetization
Broyden mixing:
rms(total) = 0.79906E-01 rms(broyden)= 0.79749E-01
rms(prec ) = 0.95795E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2485
2.2649 1.3220 1.0099 1.0099 0.6359
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.31250872
-Hartree energ DENC = -20903.82336673
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.93155334
PAW double counting = 19005.29906987 -18861.01183505
entropy T*S EENTRO = 0.02326451
eigenvalues EBANDS = -2235.51544909
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54254882 eV
energy without entropy = -383.56581333 energy(sigma->0) = -383.55030366
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.2587151E-01 (-0.3235222E-02)
number of electron 183.9999963 magnetization
augmentation part 6.1560908 magnetization
Broyden mixing:
rms(total) = 0.65306E-01 rms(broyden)= 0.65266E-01
rms(prec ) = 0.79914E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2840
2.1406 1.7363 1.0431 1.0431 0.8705 0.8705
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.31250872
-Hartree energ DENC = -20915.74426504
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.18749022
PAW double counting = 19013.11192256 -18868.77992556
entropy T*S EENTRO = 0.03315765
eigenvalues EBANDS = -2223.87927148
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51667732 eV
energy without entropy = -383.54983497 energy(sigma->0) = -383.52772987
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 356
total energy-change (2. order) : 0.2406382E-01 (-0.1132688E-01)
number of electron 183.9999962 magnetization
augmentation part 6.1552341 magnetization
Broyden mixing:
rms(total) = 0.75232E-01 rms(broyden)= 0.75001E-01
rms(prec ) = 0.86557E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1916
2.2154 1.5484 1.2309 1.2309 0.9230 0.7889 0.4035
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.31250872
-Hartree energ DENC = -20933.07140171
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.50685650
PAW double counting = 18995.71246348 -18851.32160745
entropy T*S EENTRO = 0.04184377
eigenvalues EBANDS = -2206.91498240
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49261349 eV
energy without entropy = -383.53445726 energy(sigma->0) = -383.50656142
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) : 0.6384768E-02 (-0.8761590E-02)
number of electron 183.9999962 magnetization
augmentation part 6.1526727 magnetization
Broyden mixing:
rms(total) = 0.64259E-01 rms(broyden)= 0.63995E-01
rms(prec ) = 0.74683E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2155
2.4346 2.4346 1.1348 1.1348 0.9279 0.6576 0.6576 0.3421
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.31250872
-Hartree energ DENC = -20938.69547536
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.61862738
PAW double counting = 19001.61285493 -18857.21165155
entropy T*S EENTRO = 0.03881363
eigenvalues EBANDS = -2201.40361208
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48622873 eV
energy without entropy = -383.52504235 energy(sigma->0) = -383.49916660
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.5560150E-02 (-0.7007858E-02)
number of electron 183.9999963 magnetization
augmentation part 6.1539166 magnetization
Broyden mixing:
rms(total) = 0.29887E-01 rms(broyden)= 0.29581E-01
rms(prec ) = 0.39031E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2097
2.5961 2.5961 1.0827 1.0827 0.9525 0.9525 0.6665 0.6665 0.2916
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.31250872
-Hartree energ DENC = -20951.31567844
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.82040347
PAW double counting = 18978.44960557 -18834.00407454
entropy T*S EENTRO = 0.04092811
eigenvalues EBANDS = -2189.02606707
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48066858 eV
energy without entropy = -383.52159668 energy(sigma->0) = -383.49431128
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.2532665E-02 (-0.1054295E-02)
number of electron 183.9999962 magnetization
augmentation part 6.1518277 magnetization
Broyden mixing:
rms(total) = 0.31645E-01 rms(broyden)= 0.31616E-01
rms(prec ) = 0.38568E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2791
3.2020 2.5779 1.1962 1.1962 1.0381 1.0381 0.9642 0.6323 0.6323 0.3140
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.31250872
-Hartree energ DENC = -20958.64313068
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.93347613
PAW double counting = 18971.08451761 -18826.63085111
entropy T*S EENTRO = 0.03992174
eigenvalues EBANDS = -2181.82134926
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48320124 eV
energy without entropy = -383.52312298 energy(sigma->0) = -383.49650849
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.9339552E-02 (-0.2223438E-02)
number of electron 183.9999963 magnetization
augmentation part 6.1496532 magnetization
Broyden mixing:
rms(total) = 0.19745E-01 rms(broyden)= 0.19624E-01
rms(prec ) = 0.24445E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2907
3.4988 2.5476 1.4600 1.4600 1.0170 1.0170 0.7761 0.7761 0.6653 0.6653
0.3146
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.31250872
-Hartree energ DENC = -20969.92116612
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.06829391
PAW double counting = 18950.36533714 -18805.89928298
entropy T*S EENTRO = 0.04056438
eigenvalues EBANDS = -2170.70050143
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49254079 eV
energy without entropy = -383.53310517 energy(sigma->0) = -383.50606225
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.1036173E-01 (-0.3801113E-03)
number of electron 183.9999963 magnetization
augmentation part 6.1488568 magnetization
Broyden mixing:
rms(total) = 0.16039E-01 rms(broyden)= 0.15918E-01
rms(prec ) = 0.19142E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2718
3.6355 2.4811 1.4283 1.4283 1.1071 1.1071 1.0345 0.7522 0.7522 0.6110
0.6110 0.3137
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.31250872
-Hartree energ DENC = -20975.35110454
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10701515
PAW double counting = 18940.90382077 -18796.43661066
entropy T*S EENTRO = 0.03885427
eigenvalues EBANDS = -2165.31909182
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50290252 eV
energy without entropy = -383.54175679 energy(sigma->0) = -383.51585395
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.7333386E-02 (-0.1204252E-03)
number of electron 183.9999963 magnetization
augmentation part 6.1495798 magnetization
Broyden mixing:
rms(total) = 0.72375E-02 rms(broyden)= 0.72275E-02
rms(prec ) = 0.10029E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3757
4.4394 2.4636 2.0519 1.3028 1.3028 1.1169 1.1169 1.0396 0.7324 0.7324
0.6908 0.5811 0.3140
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.31250872
-Hartree energ DENC = -20978.17295374
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12016132
PAW double counting = 18941.34699615 -18796.87749138
entropy T*S EENTRO = 0.03933550
eigenvalues EBANDS = -2162.52049807
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51023591 eV
energy without entropy = -383.54957141 energy(sigma->0) = -383.52334774
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.1043575E-01 (-0.1598677E-03)
number of electron 183.9999963 magnetization
augmentation part 6.1493325 magnetization
Broyden mixing:
rms(total) = 0.94271E-02 rms(broyden)= 0.94127E-02
rms(prec ) = 0.11169E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4170
5.0586 2.3270 2.3270 1.8655 1.1718 1.0866 1.0866 0.9633 0.9633 0.7105
0.7105 0.6870 0.5664 0.3140
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.31250872
-Hartree energ DENC = -20983.39958316
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14857692
PAW double counting = 18936.54078901 -18792.06922727
entropy T*S EENTRO = 0.03895126
eigenvalues EBANDS = -2157.33439274
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52067166 eV
energy without entropy = -383.55962292 energy(sigma->0) = -383.53365541
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.5466461E-02 (-0.4668912E-04)
number of electron 183.9999963 magnetization
augmentation part 6.1494883 magnetization
Broyden mixing:
rms(total) = 0.73943E-02 rms(broyden)= 0.73200E-02
rms(prec ) = 0.84454E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4578
5.8697 2.5153 2.5153 1.4126 1.2400 1.2400 1.1423 1.1423 0.9043 0.9043
0.7247 0.7247 0.6731 0.5439 0.3139
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.31250872
-Hartree energ DENC = -20985.02842146
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15101181
PAW double counting = 18937.76597897 -18793.29373569
entropy T*S EENTRO = 0.03985771
eigenvalues EBANDS = -2155.71504378
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52613812 eV
energy without entropy = -383.56599583 energy(sigma->0) = -383.53942402
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) :-0.3878846E-02 (-0.2885123E-04)
number of electron 183.9999963 magnetization
augmentation part 6.1491943 magnetization
Broyden mixing:
rms(total) = 0.24143E-02 rms(broyden)= 0.23923E-02
rms(prec ) = 0.31331E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5460
6.5903 3.1272 2.4129 1.7144 1.7144 1.0606 1.0606 1.1202 1.1202 1.0849
0.7376 0.7376 0.7024 0.7024 0.3139 0.5364
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.31250872
-Hartree energ DENC = -20986.12822414
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15079063
PAW double counting = 18937.25800326 -18792.78570197
entropy T*S EENTRO = 0.03940335
eigenvalues EBANDS = -2154.61850241
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53001696 eV
energy without entropy = -383.56942032 energy(sigma->0) = -383.54315141
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.5252990E-02 (-0.4200293E-04)
number of electron 183.9999963 magnetization
augmentation part 6.1488161 magnetization
Broyden mixing:
rms(total) = 0.36574E-02 rms(broyden)= 0.36519E-02
rms(prec ) = 0.41115E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5485
6.9904 3.3408 2.3867 1.8390 1.8390 1.0878 1.0878 1.1324 1.0228 1.0228
0.7294 0.7294 0.8056 0.8056 0.3139 0.6461 0.5450
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.31250872
-Hartree energ DENC = -20986.89182522
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14525150
PAW double counting = 18941.20415025 -18796.73217885
entropy T*S EENTRO = 0.03930482
eigenvalues EBANDS = -2153.85418676
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53526995 eV
energy without entropy = -383.57457477 energy(sigma->0) = -383.54837156
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.1328858E-02 (-0.6879150E-05)
number of electron 183.9999963 magnetization
augmentation part 6.1488441 magnetization
Broyden mixing:
rms(total) = 0.13961E-02 rms(broyden)= 0.13885E-02
rms(prec ) = 0.16613E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6017
7.5228 3.6610 2.1920 1.9554 1.9554 1.2336 1.2336 1.2622 1.0141 1.0141
0.9680 0.9680 0.7281 0.7281 0.7691 0.7691 0.3139 0.5422
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.31250872
-Hartree energ DENC = -20987.02442486
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14229544
PAW double counting = 18942.10793004 -18797.63577770
entropy T*S EENTRO = 0.03944897
eigenvalues EBANDS = -2153.72028501
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53659881 eV
energy without entropy = -383.57604779 energy(sigma->0) = -383.54974847
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1766391E-02 (-0.1427723E-04)
number of electron 183.9999963 magnetization
augmentation part 6.1491690 magnetization
Broyden mixing:
rms(total) = 0.12914E-02 rms(broyden)= 0.12851E-02
rms(prec ) = 0.14573E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6138
7.8650 4.0095 2.2959 2.2959 1.5389 1.5389 1.2127 1.2127 1.0795 1.0795
0.9419 0.9419 0.3139 0.7253 0.7253 0.8505 0.7462 0.7462 0.5419
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.31250872
-Hartree energ DENC = -20987.07583179
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13640504
PAW double counting = 18942.70252265 -18798.22957890
entropy T*S EENTRO = 0.03953142
eigenvalues EBANDS = -2153.66562794
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53836520 eV
energy without entropy = -383.57789662 energy(sigma->0) = -383.55154234
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.5003607E-03 (-0.1625352E-05)
number of electron 183.9999963 magnetization
augmentation part 6.1490894 magnetization
Broyden mixing:
rms(total) = 0.92965E-03 rms(broyden)= 0.92955E-03
rms(prec ) = 0.10587E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6292
8.0902 4.1209 2.4761 2.4761 1.6740 1.6740 1.2211 1.2211 1.1052 1.1052
0.9378 0.9378 0.3139 0.9292 0.7310 0.7310 0.7856 0.7856 0.7267 0.5422
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.31250872
-Hartree energ DENC = -20987.12107459
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13637757
PAW double counting = 18943.19682890 -18798.72407061
entropy T*S EENTRO = 0.03952030
eigenvalues EBANDS = -2153.62066145
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53886556 eV
energy without entropy = -383.57838586 energy(sigma->0) = -383.55203900
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.3273601E-03 (-0.1876019E-05)
number of electron 183.9999963 magnetization
augmentation part 6.1490107 magnetization
Broyden mixing:
rms(total) = 0.56237E-03 rms(broyden)= 0.56202E-03
rms(prec ) = 0.66713E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6754
8.2706 4.8713 2.6140 2.6140 1.8185 1.8185 1.1678 1.1678 1.1729 1.0140
1.0140 1.0468 1.0468 0.3139 0.7282 0.7282 0.8546 0.8546 0.7619 0.7619
0.5420
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.31250872
-Hartree energ DENC = -20987.12386129
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13543353
PAW double counting = 18942.54043733 -18798.06753034
entropy T*S EENTRO = 0.03950947
eigenvalues EBANDS = -2153.61739594
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53919292 eV
energy without entropy = -383.57870240 energy(sigma->0) = -383.55236275
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.3060174E-03 (-0.1027149E-05)
number of electron 183.9999963 magnetization
augmentation part 6.1489970 magnetization
Broyden mixing:
rms(total) = 0.26092E-03 rms(broyden)= 0.25846E-03
rms(prec ) = 0.31192E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6917
8.5759 5.1563 2.7747 2.5691 1.8519 1.8519 1.2131 1.2131 1.1274 1.1274
1.1562 1.0430 1.0430 0.9565 0.9565 0.3139 0.7281 0.7281 0.7751 0.7751
0.7391 0.5421
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.31250872
-Hartree energ DENC = -20987.12580128
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13508871
PAW double counting = 18942.57506188 -18798.10226956
entropy T*S EENTRO = 0.03948159
eigenvalues EBANDS = -2153.61527460
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53949894 eV
energy without entropy = -383.57898053 energy(sigma->0) = -383.55265947
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1034837E-03 (-0.4651086E-06)
number of electron 183.9999963 magnetization
augmentation part 6.1489963 magnetization
Broyden mixing:
rms(total) = 0.27921E-03 rms(broyden)= 0.27909E-03
rms(prec ) = 0.31184E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6865
8.5606 5.4382 2.9258 2.5681 1.8827 1.8827 1.1350 1.1350 1.2083 1.2083
1.2379 1.1007 1.1007 0.9767 0.9767 0.3139 0.7290 0.7290 0.8209 0.8209
0.7483 0.7483 0.5420
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.31250872
-Hartree energ DENC = -20987.13792893
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13528255
PAW double counting = 18942.38699912 -18797.91425108
entropy T*S EENTRO = 0.03948049
eigenvalues EBANDS = -2153.60339889
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53960243 eV
energy without entropy = -383.57908292 energy(sigma->0) = -383.55276259
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.6653398E-04 (-0.2447317E-06)
number of electron 183.9999963 magnetization
augmentation part 6.1489829 magnetization
Broyden mixing:
rms(total) = 0.12636E-03 rms(broyden)= 0.12632E-03
rms(prec ) = 0.15674E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7354
8.7370 5.6718 3.2360 2.4908 2.2887 1.8442 1.8442 1.1656 1.1656 1.2907
1.2907 0.3139 1.0891 1.0891 0.9566 0.9566 0.7285 0.7285 0.9709 0.8278
0.8278 0.7962 0.7962 0.5420
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.31250872
-Hartree energ DENC = -20987.13886901
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13537668
PAW double counting = 18942.13917963 -18797.66648246
entropy T*S EENTRO = 0.03947922
eigenvalues EBANDS = -2153.60256734
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53966896 eV
energy without entropy = -383.57914818 energy(sigma->0) = -383.55282870
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.5165508E-04 (-0.4224614E-06)
number of electron 183.9999963 magnetization
augmentation part 6.1489422 magnetization
Broyden mixing:
rms(total) = 0.34493E-03 rms(broyden)= 0.34449E-03
rms(prec ) = 0.36814E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7372
8.8315 5.8745 3.6605 2.4919 2.4919 1.8865 1.8865 1.1320 1.1320 1.1927
1.1927 1.2407 1.0059 1.0059 0.3139 1.0217 1.0217 0.7283 0.7283 0.8654
0.8654 0.7776 0.7776 0.7621 0.5420
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.31250872
-Hartree energ DENC = -20987.15128905
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13569477
PAW double counting = 18942.00020497 -18797.52758135
entropy T*S EENTRO = 0.03946531
eigenvalues EBANDS = -2153.59042959
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53972061 eV
energy without entropy = -383.57918592 energy(sigma->0) = -383.55287572
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1400296E-04 (-0.1039756E-06)
number of electron 183.9999963 magnetization
augmentation part 6.1489460 magnetization
Broyden mixing:
rms(total) = 0.24270E-03 rms(broyden)= 0.24261E-03
rms(prec ) = 0.25456E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7268
8.8667 5.9491 3.8897 2.5759 2.4319 1.8783 1.8783 1.4242 1.2192 1.2192
1.0472 1.0472 1.1264 1.1264 0.3139 0.9810 0.9810 0.7285 0.7285 0.8378
0.8378 0.9194 0.7877 0.7794 0.7794 0.5420
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.31250872
-Hartree energ DENC = -20987.14991306
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13561510
PAW double counting = 18941.99727058 -18797.52462818
entropy T*S EENTRO = 0.03947001
eigenvalues EBANDS = -2153.59176339
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53973462 eV
energy without entropy = -383.57920462 energy(sigma->0) = -383.55289129
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.6416354E-05 (-0.8080600E-07)
number of electron 183.9999963 magnetization
augmentation part 6.1489460 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.31250872
-Hartree energ DENC = -20987.14666523
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13550234
PAW double counting = 18942.00863461 -18797.53595878
entropy T*S EENTRO = 0.03947497
eigenvalues EBANDS = -2153.59494326
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53974103 eV
energy without entropy = -383.57921600 energy(sigma->0) = -383.55289936
--------------------------------------------------------------------------------------------------------
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 -57.6017 2 -57.5247 3 -57.9116 4 -57.7077 5 -57.6283
6 -58.0350 7 -93.1695 8 -93.4703 9 -93.2790 10 -92.9945
11 -92.9501 12 -93.2487 13 -93.6042 14 -93.2887 15 -93.0294
16 -93.1595 17 -79.4754 18 -79.9087 19 -80.4059 20 -80.1608
21 -79.5686 22 -79.9249 23 -80.5179 24 -80.2983 25 -72.1597
26 -72.3438 27 -72.4840 28 -72.1455 29 -72.6425 30 -72.3821
31 -41.7070 32 -41.6257 33 -43.5243 34 -41.3350 35 -41.2825
36 -41.3678 37 -41.7082 38 -41.7418 39 -41.6836 40 -44.7541
41 -44.5783 42 -40.0362 43 -39.9367 44 -39.9996 45 -39.9912
46 -39.9062 47 -39.9841 48 -43.0539 49 -43.0756 50 -43.1771
51 -43.2001 52 -41.8338 53 -41.7381 54 -43.6507 55 -41.4623
56 -41.4029 57 -41.4733 58 -41.8197 59 -41.8724 60 -41.8048
61 -44.8325 62 -44.7387 63 -40.0694 64 -40.0102 65 -40.1009
66 -40.0765 67 -40.1158 68 -40.1392 69 -43.3441 70 -43.2995
71 -43.1179 72 -43.1409
E-fermi : -5.3338 XC(G=0): -1.0411 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0803 2.00000
2 -24.9168 2.00000
3 -24.5177 2.00000
4 -24.4112 2.00000
5 -24.2666 2.00000
6 -24.2036 2.00000
7 -23.7402 2.00000
8 -23.6785 2.00000
9 -20.8241 2.00000
10 -20.6706 2.00000
11 -20.5469 2.00000
12 -20.4858 2.00000
13 -19.7935 2.00000
14 -19.7212 2.00000
15 -17.3333 2.00000
16 -17.2206 2.00000
17 -16.8414 2.00000
18 -16.7337 2.00000
19 -16.4397 2.00000
20 -16.3457 2.00000
21 -13.7485 2.00000
22 -13.7297 2.00000
23 -13.4683 2.00000
24 -13.3294 2.00000
25 -13.0137 2.00000
26 -12.9617 2.00000
27 -12.5523 2.00000
28 -12.4139 2.00000
29 -12.4112 2.00000
30 -12.3260 2.00000
31 -11.8299 2.00000
32 -11.7510 2.00000
33 -11.7156 2.00000
34 -11.5989 2.00000
35 -11.5338 2.00000
36 -11.4698 2.00000
37 -10.7254 2.00000
38 -10.6272 2.00000
39 -10.3225 2.00000
40 -10.2267 2.00000
41 -10.0449 2.00000
42 -9.9844 2.00000
43 -9.8876 2.00000
44 -9.8082 2.00000
45 -9.8015 2.00000
46 -9.7781 2.00000
47 -9.7103 2.00000
48 -9.6317 2.00000
49 -9.5551 2.00000
50 -9.5007 2.00000
51 -9.3731 2.00000
52 -9.3349 2.00000
53 -9.2783 2.00000
54 -9.1772 2.00000
55 -9.1676 2.00000
56 -9.1041 2.00000
57 -8.8461 2.00000
58 -8.8048 2.00000
59 -8.7533 2.00000
60 -8.7048 2.00000
61 -8.6380 2.00000
62 -8.4812 2.00000
63 -8.3199 2.00000
64 -8.2529 2.00000
65 -8.2242 2.00000
66 -8.1422 2.00000
67 -8.0321 2.00000
68 -8.0209 2.00000
69 -7.8629 2.00000
70 -7.7886 2.00000
71 -7.7370 2.00000
72 -7.5556 2.00000
73 -7.4884 2.00000
74 -7.4061 2.00000
75 -7.3286 2.00000
76 -7.2440 2.00000
77 -7.2066 2.00000
78 -7.1325 2.00000
79 -7.0812 2.00000
80 -7.0109 2.00000
81 -6.8804 2.00000
82 -6.8451 2.00000
83 -6.7236 2.00000
84 -6.6693 2.00000
85 -6.2604 2.00000
86 -6.2474 2.00000
87 -6.0505 2.00000
88 -6.0266 2.00001
89 -5.8171 2.00333
90 -5.5595 2.06770
91 -5.5175 2.02898
92 -5.4683 1.89998
93 -0.9402 -0.00000
94 -0.7319 -0.00000
95 -0.5456 -0.00000
96 -0.4629 -0.00000
97 -0.2884 -0.00000
98 -0.2754 -0.00000
99 -0.1164 -0.00000
100 -0.0493 -0.00000
101 0.0339 0.00000
102 0.1936 0.00000
103 0.2166 0.00000
104 0.2420 0.00000
105 0.2930 0.00000
106 0.3493 0.00000
107 0.4049 0.00000
108 0.4298 0.00000
109 0.4696 0.00000
110 0.4798 0.00000
111 0.5281 0.00000
112 0.5794 0.00000
113 0.6064 0.00000
114 0.6616 0.00000
115 0.7099 0.00000
116 0.7142 0.00000
117 0.7434 0.00000
118 0.7720 0.00000
119 0.8145 0.00000
120 0.8339 0.00000
121 0.8478 0.00000
122 0.8801 0.00000
123 0.9162 0.00000
124 0.9232 0.00000
125 0.9949 0.00000
126 1.0136 0.00000
127 1.0602 0.00000
128 1.0687 0.00000
129 1.0897 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.181 13.538 0.000 -0.003 -0.001 -0.000 0.010 0.004
13.538 18.001 0.000 -0.004 -0.002 -0.001 0.014 0.006
0.000 0.000 -4.317 -0.002 0.003 8.447 0.005 -0.005
-0.003 -0.004 -0.002 -4.313 -0.001 0.005 8.440 0.002
-0.001 -0.002 0.003 -0.001 -4.313 -0.005 0.002 8.440
-0.000 -0.001 8.447 0.005 -0.005 -18.664 -0.009 0.010
0.010 0.014 0.005 8.440 0.002 -0.009 -18.650 -0.004
0.004 0.006 -0.005 0.002 8.440 0.010 -0.004 -18.652
total augmentation occupancy for first ion, spin component: 1
7.267 -3.081 0.018 -0.193 -0.115 0.002 -0.030 -0.018
-3.081 1.332 -0.012 0.155 0.084 -0.001 0.017 0.010
0.018 -0.012 1.593 -0.005 0.003 0.136 0.005 -0.006
-0.193 0.155 -0.005 1.599 -0.007 0.005 0.128 0.002
-0.115 0.084 0.003 -0.007 1.593 -0.006 0.002 0.128
0.002 -0.001 0.136 0.005 -0.006 0.012 0.001 -0.001
-0.030 0.017 0.005 0.128 0.002 0.001 0.011 0.000
-0.018 0.010 -0.006 0.002 0.128 -0.001 0.000 0.011
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 3041.69210 5493.13501 6115.47299 997.87886 1052.04173 -875.49056
Hartree 5123.31191 7517.17518 8346.64877 769.12004 888.99840 -834.45643
E(xc) -724.05384 -723.59025 -724.07305 0.71126 0.40647 0.00778
Local -10146.02229-14972.59742-16466.47442 -1724.64740 -1928.06785 1722.45693
n-local -63.48905 -63.60714 -66.46192 0.24754 0.47541 1.13005
augment 10.07822 9.31128 11.92000 -2.12310 -0.59079 -0.49898
Kinetic 2734.29730 2716.49980 2758.82769 -41.23198 -13.16347 -13.01343
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.4229108 -10.9108060 -11.3771980 -0.0447773 0.0998971 0.1353545
in kB -2.0335032 -1.9423384 -2.0253654 -0.0079712 0.0177837 0.0240958
external PRESSURE = -2.0004024 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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0.882E+02 0.403E+02 -.646E+02 -.852E+02 -.404E+02 0.637E+02 -.303E+01 0.122E+00 0.847E+00 -.628E-04 0.161E-04 0.376E-04
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0.412E+02 -.194E+02 0.294E+02 -.440E+02 0.227E+02 -.327E+02 0.282E+01 -.324E+01 0.324E+01 -.250E-04 0.126E-04 -.473E-05
0.149E+02 -.948E+01 -.736E+02 -.151E+02 0.116E+02 0.785E+02 0.201E+00 -.210E+01 -.495E+01 -.284E-04 0.775E-06 0.410E-04
0.462E+02 0.605E+02 -.201E+02 -.487E+02 -.652E+02 0.203E+02 0.249E+01 0.474E+01 -.228E+00 -.203E-04 -.101E-04 0.253E-04
0.375E+02 0.752E+02 0.156E+02 -.389E+02 -.804E+02 -.159E+02 0.142E+01 0.518E+01 0.336E+00 0.278E-05 0.110E-04 0.188E-04
0.365E+02 -.807E+01 0.674E+02 -.379E+02 0.104E+02 -.720E+02 0.142E+01 -.233E+01 0.459E+01 -.122E-04 0.418E-04 -.106E-04
0.585E+02 0.243E+01 -.244E+02 -.616E+02 -.206E+00 0.282E+02 0.304E+01 -.222E+01 -.386E+01 -.109E-04 0.333E-04 0.342E-04
-.218E+02 0.126E+03 -.137E+02 0.226E+02 -.134E+03 0.136E+02 -.822E+00 0.826E+01 0.953E-01 -.158E-04 -.373E-04 0.310E-04
0.162E+02 0.296E+02 0.111E+03 -.194E+02 -.304E+02 -.119E+03 0.317E+01 0.796E+00 0.765E+01 -.899E-04 0.755E-05 -.117E-03
-.562E+02 0.216E+02 -.398E+02 0.576E+02 -.229E+02 0.423E+02 -.137E+01 0.125E+01 -.249E+01 -.341E-04 -.563E-04 -.226E-04
-.688E+02 0.217E+01 0.334E+02 0.708E+02 -.219E+01 -.357E+02 -.197E+01 0.152E-01 0.237E+01 -.273E-04 -.159E-04 -.183E-04
0.115E+02 -.509E+02 -.263E+02 -.132E+02 0.534E+02 0.266E+02 0.169E+01 -.255E+01 -.266E+00 -.116E-03 0.124E-04 -.348E-04
0.193E+01 0.145E+02 -.518E+02 -.298E+01 -.167E+02 0.537E+02 0.103E+01 0.220E+01 -.195E+01 -.111E-03 -.644E-04 -.276E-05
0.254E+02 -.327E+02 0.127E+01 -.284E+02 0.327E+02 -.103E+01 0.298E+01 0.135E-01 -.240E+00 -.471E-04 -.549E-05 -.861E-05
-.229E+02 -.640E+02 0.690E+00 0.239E+02 0.668E+02 -.159E+00 -.102E+01 -.285E+01 -.540E+00 -.420E-04 -.279E-05 -.248E-04
0.199E+02 0.335E+02 0.658E+02 -.234E+02 -.389E+02 -.690E+02 0.353E+01 0.536E+01 0.326E+01 -.641E-04 -.471E-04 -.401E-04
-.887E+02 -.244E+02 0.532E+02 0.953E+02 0.250E+02 -.558E+02 -.662E+01 -.586E+00 0.261E+01 0.147E-04 -.600E-05 -.286E-04
-.780E+02 0.421E+02 -.378E+02 0.825E+02 -.473E+02 0.398E+02 -.450E+01 0.526E+01 -.199E+01 0.201E-03 -.270E-03 0.582E-04
-.670E+02 -.727E+02 0.139E+02 0.706E+02 0.784E+02 -.168E+02 -.358E+01 -.560E+01 0.282E+01 0.152E-03 0.241E-03 -.166E-03
-----------------------------------------------------------------------------------------------
-.433E+02 0.221E+02 0.927E+02 -.512E-12 -.369E-12 0.121E-12 0.433E+02 -.221E+02 -.927E+02 -.398E-02 -.151E-02 0.213E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.58947 11.00477 6.33246 -0.003213 -0.000040 0.001370
10.96680 8.82507 8.52985 -0.003148 -0.003995 -0.000555
13.71705 10.69786 6.17521 -0.008376 0.008990 -0.006065
17.67041 6.64831 4.64572 -0.001747 -0.006810 -0.002648
15.75050 7.49089 6.95008 -0.002816 -0.007128 0.007088
15.36458 4.65421 4.02256 -0.005288 -0.003601 -0.000469
10.01767 10.34460 7.99880 -0.006996 -0.010243 -0.003999
12.24492 11.84947 6.26907 0.006869 0.005384 0.001947
6.86025 10.01698 8.33821 0.001004 0.003809 0.004155
5.18972 8.35703 10.18680 0.000602 0.007194 -0.005406
6.73820 7.04305 7.85004 -0.007014 0.004607 -0.003829
17.52757 7.31780 6.40105 0.002192 -0.002034 0.003186
17.19095 4.86665 4.37592 0.006611 -0.005105 -0.004598
19.51854 9.71517 6.90610 -0.003827 0.014191 -0.018477
19.24543 11.89108 8.96701 0.103647 0.026874 -0.002832
18.33502 12.41060 6.12574 -0.041786 0.021495 0.094407
10.11532 11.54982 9.12753 0.024856 0.026915 0.001874
8.43032 9.90657 7.87858 0.007142 0.001713 -0.002749
12.29483 12.73448 7.69712 0.006494 0.007772 0.004340
12.25463 12.86883 4.95324 0.025498 0.014058 -0.008465
18.38816 6.33745 7.42097 0.005830 0.031510 0.002449
18.20566 8.82021 6.47524 0.001655 -0.007049 0.003156
17.64614 4.09396 5.79101 -0.005232 0.017551 -0.000660
18.08153 4.12506 3.17800 0.003802 0.002875 0.028531
6.27133 8.44293 8.80970 -0.001434 -0.000385 0.001918
6.77447 7.29282 6.14653 0.021510 0.006771 0.002881
3.76436 9.32368 10.08012 0.013999 0.017745 0.019104
19.05190 11.33708 7.30977 -0.000038 -0.003648 0.003004
18.66754 12.02509 4.48244 0.117747 -0.027202 -0.110905
20.83275 12.28829 9.51359 -0.165213 -0.055025 0.014658
10.57603 10.19597 5.58214 0.003831 -0.001639 0.000738
9.84026 11.74681 6.00265 -0.004265 -0.002078 0.000123
10.82879 12.19336 8.93118 -0.018146 -0.017052 0.005617
10.86680 8.00509 7.80227 -0.000673 0.001150 0.003263
10.58682 8.46360 9.49744 0.001785 0.000403 -0.000104
12.03814 9.04455 8.65363 0.002656 -0.001250 0.001188
14.67111 11.24927 6.16471 0.002608 0.007299 0.000329
13.67416 10.08501 5.26139 -0.001002 0.002816 -0.003338
13.74447 10.01516 7.03677 -0.007342 0.003687 0.006082
13.05107 13.32291 7.85056 -0.010000 -0.002660 -0.001520
13.10592 13.04189 4.52088 -0.029248 -0.002351 0.012938
6.68726 10.93036 9.50838 0.001757 -0.001502 -0.003343
6.09523 10.54854 7.17255 0.000284 0.001895 -0.002744
4.80365 6.92284 10.30990 0.000542 -0.000332 0.000978
5.88113 8.84337 11.41525 0.003590 0.004762 0.002426
8.11577 6.60877 8.22339 0.001929 -0.001950 -0.003507
5.74442 5.97438 8.15492 0.000810 0.002943 -0.001811
7.56881 7.77051 5.72675 -0.014272 -0.004993 0.003549
5.92047 7.50434 5.63609 -0.009437 0.008179 -0.008235
3.75902 10.27600 10.43629 0.002026 -0.011750 -0.008263
3.08449 9.20398 9.33398 -0.010516 0.000899 -0.009355
17.08793 7.28375 3.95651 0.000906 0.001590 0.002254
18.73006 6.75121 4.35191 0.004765 -0.000657 -0.001673
18.33960 5.39562 7.15832 0.002890 -0.034183 -0.006167
15.17870 8.15010 6.28064 0.005309 -0.007587 -0.003876
15.71252 7.92226 7.96231 0.000107 -0.008763 -0.006723
15.24582 6.51326 6.98537 0.005099 -0.002854 0.001160
15.08587 3.59164 3.95334 0.003997 -0.000837 0.001606
15.08641 5.13719 3.07220 -0.006473 -0.001866 0.000391
14.75245 5.11163 4.81440 -0.000471 -0.002839 0.002638
17.73188 3.12791 5.75669 0.006718 -0.015213 -0.003177
17.68696 4.04663 2.29679 -0.009896 -0.001107 -0.023135
20.17901 9.14148 8.11526 0.005501 -0.006667 0.008518
20.46948 9.70885 5.75514 -0.004026 -0.004244 0.004693
18.42177 13.13238 9.06484 -0.012032 0.011523 -0.006136
18.75621 10.83158 9.89041 -0.012251 -0.027205 0.011128
16.84191 12.39636 6.24052 0.014918 0.004713 -0.001350
18.84512 13.78794 6.39572 -0.000442 -0.011041 -0.009664
18.17610 11.25775 4.03045 -0.024156 -0.002161 -0.005881
19.61706 12.09687 4.11723 -0.079538 -0.002220 0.037477
21.47158 11.54360 9.77897 0.035888 -0.025898 0.008335
21.33867 13.06805 9.10471 0.052940 0.063854 -0.027840
-----------------------------------------------------------------------------------
total drift: -0.003745 0.022021 0.004206
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.5397410334 eV
energy without entropy= -383.5792160003 energy(sigma->0) = -383.55289936
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.671 1.494 0.013 2.178
2 0.672 1.505 0.017 2.194
3 0.672 1.505 0.017 2.194
4 0.672 1.491 0.013 2.176
5 0.672 1.505 0.017 2.195
6 0.672 1.504 0.017 2.193
7 0.666 0.959 0.334 1.960
8 0.672 0.960 0.317 1.949
9 0.674 0.965 0.272 1.912
10 0.678 0.982 0.237 1.898
11 0.679 0.981 0.236 1.896
12 0.667 0.959 0.334 1.960
13 0.672 0.958 0.318 1.948
14 0.674 0.967 0.273 1.913
15 0.678 0.981 0.237 1.896
16 0.679 0.980 0.239 1.898
17 1.244 2.947 0.010 4.202
18 1.233 2.980 0.004 4.217
19 1.243 2.949 0.010 4.201
20 1.246 2.942 0.011 4.199
21 1.245 2.947 0.011 4.202
22 1.235 2.974 0.005 4.214
23 1.242 2.951 0.010 4.203
24 1.245 2.945 0.010 4.200
25 0.976 2.190 0.006 3.171
26 0.963 2.237 0.014 3.214
27 0.962 2.238 0.014 3.213
28 0.974 2.198 0.006 3.178
29 0.963 2.236 0.014 3.212
30 0.963 2.237 0.014 3.214
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.160
33 0.149 0.006 0.000 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.163
38 0.162 0.002 0.000 0.164
39 0.161 0.002 0.000 0.164
40 0.154 0.006 0.000 0.161
41 0.155 0.006 0.000 0.161
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.152 0.001 0.000 0.152
45 0.151 0.001 0.000 0.152
46 0.152 0.001 0.000 0.152
47 0.152 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.161 0.004 0.000 0.165
51 0.161 0.004 0.000 0.165
52 0.159 0.002 0.000 0.162
53 0.158 0.002 0.000 0.161
54 0.149 0.006 0.000 0.156
55 0.162 0.002 0.000 0.164
56 0.161 0.002 0.000 0.163
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.152
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.152 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 0.160 0.004 0.000 0.164
71 0.161 0.004 0.000 0.165
72 0.162 0.004 0.000 0.166
--------------------------------------------------
tot 33.10 55.77 3.04 91.91
total amount of memory used by VASP MPI-rank0 1508471. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7993. 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): 306.535
User time (sec): 302.340
System time (sec): 4.195
Elapsed time (sec): 306.694
Maximum memory used (kb): 2893100.
Average memory used (kb): N/A
Minor page faults: 250987
Major page faults: 0
Voluntary context switches: 3268