./iterations/neb0_image09_iter7_OUTCAR.out output for 3: 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
running
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.28 23:42:53
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 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
NPAR = 3
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 0.224 0.525 0.340- 31 1.10 32 1.10 8 1.86 7 1.89
2 0.276 0.395 0.291- 34 1.10 36 1.10 35 1.10 7 1.87
3 0.145 0.454 0.241- 37 1.10 39 1.10 38 1.10 8 1.87
4 0.637 0.641 0.472- 53 1.10 52 1.11 12 1.84 13 1.85
5 0.548 0.586 0.484- 55 1.06 56 1.13 57 1.15 12 1.75
6 0.587 0.778 0.472- 58 1.10 60 1.10 59 1.10 13 1.88
7 0.278 0.488 0.298- 17 1.65 18 1.65 2 1.87 1 1.89
8 0.177 0.534 0.259- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.369 0.537 0.374- 42 1.49 43 1.50 18 1.65 25 1.75
10 0.456 0.470 0.372- 45 1.45 44 1.51 25 1.70 27 1.73
11 0.383 0.420 0.499- 46 1.49 47 1.49 26 1.72 25 1.75
12 0.598 0.578 0.427- 22 1.64 21 1.68 5 1.75 4 1.84
13 0.634 0.727 0.428- 24 1.66 23 1.68 4 1.85 6 1.88
14 0.627 0.424 0.421- 64 1.49 63 1.49 22 1.65 28 1.73
15 0.562 0.322 0.351- 65 1.49 66 1.49 30 1.72 28 1.76
16 0.557 0.369 0.545- 67 1.48 68 1.49 29 1.73 28 1.75
17 0.290 0.521 0.200- 33 0.98 7 1.65
18 0.318 0.509 0.369- 9 1.65 7 1.65
19 0.202 0.560 0.165- 40 0.97 8 1.68
20 0.142 0.595 0.286- 41 0.97 8 1.67
21 0.594 0.585 0.316- 54 0.99 12 1.68
22 0.617 0.502 0.449- 12 1.64 14 1.65
23 0.630 0.716 0.317- 61 0.97 13 1.68
24 0.682 0.769 0.443- 62 0.97 13 1.66
25 0.404 0.474 0.417- 10 1.70 11 1.75 9 1.75
26 0.354 0.458 0.584- 49 1.02 48 1.02 11 1.72
27 0.470 0.554 0.367- 51 1.07 50 1.08 10 1.73
28 0.582 0.372 0.440- 14 1.73 16 1.75 15 1.76
29 0.593 0.387 0.633- 69 1.02 70 1.02 16 1.73
30 0.597 0.260 0.313- 71 1.02 72 1.02 15 1.72
31 0.212 0.497 0.399- 1 1.10
32 0.232 0.576 0.364- 1 1.10
33 0.265 0.542 0.170- 17 0.98
34 0.271 0.372 0.357- 2 1.10
35 0.307 0.376 0.264- 2 1.10
36 0.249 0.378 0.247- 2 1.10
37 0.119 0.460 0.191- 3 1.10
38 0.130 0.436 0.304- 3 1.10
39 0.168 0.414 0.218- 3 1.10
40 0.183 0.583 0.122- 19 0.97
41 0.113 0.583 0.312- 20 0.97
42 0.385 0.557 0.284- 9 1.49
43 0.368 0.596 0.435- 9 1.50
44 0.482 0.422 0.427- 10 1.51
45 0.461 0.455 0.278- 10 1.45
46 0.352 0.371 0.459- 11 1.49
47 0.423 0.386 0.538- 11 1.49
48 0.323 0.475 0.573- 26 1.02
49 0.370 0.489 0.628- 26 1.02
50 0.501 0.567 0.336- 27 1.08
51 0.477 0.576 0.430- 27 1.07
52 0.632 0.642 0.545- 4 1.11
53 0.671 0.622 0.460- 4 1.10
54 0.607 0.627 0.293- 21 0.99
55 0.541 0.573 0.551- 5 1.06
56 0.530 0.543 0.452- 5 1.13
57 0.527 0.632 0.464- 5 1.15
58 0.586 0.828 0.443- 6 1.10
59 0.589 0.783 0.545- 6 1.10
60 0.554 0.753 0.457- 6 1.10
61 0.638 0.754 0.279- 23 0.97
62 0.682 0.804 0.488- 24 0.97
63 0.639 0.419 0.324- 14 1.49
64 0.666 0.404 0.476- 14 1.49
65 0.521 0.291 0.384- 15 1.49
66 0.554 0.366 0.271- 15 1.49
67 0.520 0.418 0.553- 16 1.48
68 0.540 0.299 0.558- 16 1.49
69 0.599 0.436 0.648- 29 1.02
70 0.620 0.358 0.646- 29 1.02
71 0.622 0.271 0.269- 30 1.02
72 0.607 0.222 0.355- 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)
0.223717370 0.525311000 0.340055790
0.275716090 0.395132670 0.291196110
0.145499640 0.454057080 0.241297370
0.636937220 0.640616140 0.472291610
0.547775810 0.586306500 0.483820630
0.586512040 0.777674010 0.472459870
0.277720090 0.488341030 0.298288660
0.177051490 0.533784290 0.259034650
0.369240260 0.537315790 0.374140410
0.455560770 0.470264730 0.371588400
0.383473650 0.420499890 0.498703400
0.598469190 0.577510880 0.426775550
0.634185130 0.727051370 0.427921940
0.627253420 0.423977130 0.421013940
0.562477860 0.322339620 0.350693610
0.557088800 0.368535690 0.545263290
0.290265900 0.521395050 0.200426600
0.317646490 0.508730060 0.369246970
0.201552620 0.559707400 0.164825720
0.141697900 0.594846030 0.285985910
0.594068230 0.584828180 0.315544580
0.616576370 0.502108900 0.448760160
0.629802290 0.716316910 0.317176170
0.681646580 0.768586480 0.443406790
0.403669150 0.474440120 0.416635930
0.354409260 0.458196260 0.584016500
0.470051290 0.553671850 0.366921730
0.582015790 0.371967650 0.439667590
0.592627140 0.387319580 0.632550960
0.597402080 0.259995450 0.313387130
0.212144230 0.496670500 0.398518270
0.231593280 0.576109960 0.364227100
0.264744790 0.541503240 0.169686530
0.270567350 0.372139210 0.357044300
0.307439970 0.376083110 0.264466690
0.248945020 0.378010610 0.246537610
0.118991550 0.460253740 0.191253230
0.129979440 0.436310310 0.303514030
0.167924200 0.414254700 0.217700840
0.183053570 0.582710270 0.121572790
0.113323120 0.582537170 0.312078570
0.385439920 0.557486880 0.284467840
0.368016790 0.596307330 0.435326020
0.482195520 0.421611560 0.427005160
0.460555700 0.455016280 0.277761110
0.352010230 0.371189340 0.458585300
0.423004180 0.386101800 0.537997910
0.322748160 0.474652420 0.573218210
0.370358600 0.488577690 0.628164620
0.501261560 0.567284160 0.335565640
0.476916810 0.576451980 0.430206180
0.632250440 0.641986220 0.545407500
0.670758860 0.621939950 0.460139600
0.606927310 0.627378250 0.293311880
0.541220560 0.573427720 0.551331810
0.529706160 0.542827090 0.451646920
0.526750640 0.632079690 0.464107780
0.585744340 0.828084490 0.443072540
0.588558290 0.783146840 0.545425560
0.554426630 0.753492620 0.457308250
0.637812310 0.753837490 0.279300460
0.682046140 0.803603840 0.488044860
0.638804210 0.419022830 0.324314490
0.666455260 0.403724550 0.475928770
0.520637540 0.290667620 0.383558230
0.554207080 0.365582970 0.271175030
0.520354360 0.417874700 0.552749350
0.540057980 0.299121480 0.557532020
0.599049040 0.436025830 0.647737330
0.619660760 0.358113260 0.645985060
0.622004990 0.271047670 0.269169220
0.606921020 0.222227850 0.354565500
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)
0.22371737 0.52531100 0.34005579
0.27571609 0.39513267 0.29119611
0.14549964 0.45405708 0.24129737
0.63693722 0.64061614 0.47229161
0.54777581 0.58630650 0.48382063
0.58651204 0.77767401 0.47245987
0.27772009 0.48834103 0.29828866
0.17705149 0.53378429 0.25903465
0.36924026 0.53731579 0.37414041
0.45556077 0.47026473 0.37158840
0.38347365 0.42049989 0.49870340
0.59846919 0.57751088 0.42677555
0.63418513 0.72705137 0.42792194
0.62725342 0.42397713 0.42101394
0.56247786 0.32233962 0.35069361
0.55708880 0.36853569 0.54526329
0.29026590 0.52139505 0.20042660
0.31764649 0.50873006 0.36924697
0.20155262 0.55970740 0.16482572
0.14169790 0.59484603 0.28598591
0.59406823 0.58482818 0.31554458
0.61657637 0.50210890 0.44876016
0.62980229 0.71631691 0.31717617
0.68164658 0.76858648 0.44340679
0.40366915 0.47444012 0.41663593
0.35440926 0.45819626 0.58401650
0.47005129 0.55367185 0.36692173
0.58201579 0.37196765 0.43966759
0.59262714 0.38731958 0.63255096
0.59740208 0.25999545 0.31338713
0.21214423 0.49667050 0.39851827
0.23159328 0.57610996 0.36422710
0.26474479 0.54150324 0.16968653
0.27056735 0.37213921 0.35704430
0.30743997 0.37608311 0.26446669
0.24894502 0.37801061 0.24653761
0.11899155 0.46025374 0.19125323
0.12997944 0.43631031 0.30351403
0.16792420 0.41425470 0.21770084
0.18305357 0.58271027 0.12157279
0.11332312 0.58253717 0.31207857
0.38543992 0.55748688 0.28446784
0.36801679 0.59630733 0.43532602
0.48219552 0.42161156 0.42700516
0.46055570 0.45501628 0.27776111
0.35201023 0.37118934 0.45858530
0.42300418 0.38610180 0.53799791
0.32274816 0.47465242 0.57321821
0.37035860 0.48857769 0.62816462
0.50126156 0.56728416 0.33556564
0.47691681 0.57645198 0.43020618
0.63225044 0.64198622 0.54540750
0.67075886 0.62193995 0.46013960
0.60692731 0.62737825 0.29331188
0.54122056 0.57342772 0.55133181
0.52970616 0.54282709 0.45164692
0.52675064 0.63207969 0.46410778
0.58574434 0.82808449 0.44307254
0.58855829 0.78314684 0.54542556
0.55442663 0.75349262 0.45730825
0.63781231 0.75383749 0.27930046
0.68204614 0.80360384 0.48804486
0.63880421 0.41902283 0.32431449
0.66645526 0.40372455 0.47592877
0.52063754 0.29066762 0.38355823
0.55420708 0.36558297 0.27117503
0.52035436 0.41787470 0.55274935
0.54005798 0.29912148 0.55753202
0.59904904 0.43602583 0.64773733
0.61966076 0.35811326 0.64598506
0.62200499 0.27104767 0.26916922
0.60692102 0.22222785 0.35456550
position of ions in cartesian coordinates (Angst):
6.71152110 10.50622000 5.10083685
8.27148270 7.90265340 4.36794165
4.36498920 9.08114160 3.61946055
19.10811660 12.81232280 7.08437415
16.43327430 11.72613000 7.25730945
17.59536120 15.55348020 7.08689805
8.33160270 9.76682060 4.47432990
5.31154470 10.67568580 3.88551975
11.07720780 10.74631580 5.61210615
13.66682310 9.40529460 5.57382600
11.50420950 8.40999780 7.48055100
17.95407570 11.55021760 6.40163325
19.02555390 14.54102740 6.41882910
18.81760260 8.47954260 6.31520910
16.87433580 6.44679240 5.26040415
16.71266400 7.37071380 8.17894935
8.70797700 10.42790100 3.00639900
9.52939470 10.17460120 5.53870455
6.04657860 11.19414800 2.47238580
4.25093700 11.89692060 4.28978865
17.82204690 11.69656360 4.73316870
18.49729110 10.04217800 6.73140240
18.89406870 14.32633820 4.75764255
20.44939740 15.37172960 6.65110185
12.11007450 9.48880240 6.24953895
10.63227780 9.16392520 8.76024750
14.10153870 11.07343700 5.50382595
17.46047370 7.43935300 6.59501385
17.77881420 7.74639160 9.48826440
17.92206240 5.19990900 4.70080695
6.36432690 9.93341000 5.97777405
6.94779840 11.52219920 5.46340650
7.94234370 10.83006480 2.54529795
8.11702050 7.44278420 5.35566450
9.22319910 7.52166220 3.96700035
7.46835060 7.56021220 3.69806415
3.56974650 9.20507480 2.86879845
3.89938320 8.72620620 4.55271045
5.03772600 8.28509400 3.26551260
5.49160710 11.65420540 1.82359185
3.39969360 11.65074340 4.68117855
11.56319760 11.14973760 4.26701760
11.04050370 11.92614660 6.52989030
14.46586560 8.43223120 6.40507740
13.81667100 9.10032560 4.16641665
10.56030690 7.42378680 6.87877950
12.69012540 7.72203600 8.06996865
9.68244480 9.49304840 8.59827315
11.11075800 9.77155380 9.42246930
15.03784680 11.34568320 5.03348460
14.30750430 11.52903960 6.45309270
18.96751320 12.83972440 8.18111250
20.12276580 12.43879900 6.90209400
18.20781930 12.54756500 4.39967820
16.23661680 11.46855440 8.26997715
15.89118480 10.85654180 6.77470380
15.80251920 12.64159380 6.96161670
17.57233020 16.56168980 6.64608810
17.65674870 15.66293680 8.18138340
16.63279890 15.06985240 6.85962375
19.13436930 15.07674980 4.18950690
20.46138420 16.07207680 7.32067290
19.16412630 8.38045660 4.86471735
19.99365780 8.07449100 7.13893155
15.61912620 5.81335240 5.75337345
16.62621240 7.31165940 4.06762545
15.61063080 8.35749400 8.29124025
16.20173940 5.98242960 8.36298030
17.97147120 8.72051660 9.71605995
18.58982280 7.16226520 9.68977590
18.66014970 5.42095340 4.03753830
18.20763060 4.44455700 5.31848250
--------------------------------------------------------------------------------------------------------
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 563043. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 8011. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. 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 2409
Maximum index for augmentation-charges 1418 (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 : 330
total energy-change (2. order) : 0.1452033E+04 (-0.4426230E+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 = 15604.99924881
-Hartree energ DENC = -21119.54343216
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.80273986
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.00057903
eigenvalues EBANDS = -1104.07631839
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1452.03276934 eV
energy without entropy = 1452.03219031 energy(sigma->0) = 1452.03257633
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 426
total energy-change (2. order) :-0.1220452E+04 (-0.1144751E+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 = 15604.99924881
-Hartree energ DENC = -21119.54343216
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.80273986
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.07009949
eigenvalues EBANDS = -2324.59769023
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 231.58091796 eV
energy without entropy = 231.51081846 energy(sigma->0) = 231.55755146
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.5908803E+03 (-0.5875372E+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 = 15604.99924881
-Hartree energ DENC = -21119.54343216
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.80273986
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02822256
eigenvalues EBANDS = -2915.43614109
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -359.29940983 eV
energy without entropy = -359.32763239 energy(sigma->0) = -359.30881735
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7241012E+02 (-0.7210419E+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 = 15604.99924881
-Hartree energ DENC = -21119.54343216
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.80273986
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03694914
eigenvalues EBANDS = -2987.85498694
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -431.70952910 eV
energy without entropy = -431.74647824 energy(sigma->0) = -431.72184548
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1638615E+01 (-0.1635438E+01)
number of electron 183.9999924 magnetization
augmentation part 8.2457570 magnetization
Broyden mixing:
rms(total) = 0.42690E+01 rms(broyden)= 0.42666E+01
rms(prec ) = 0.44278E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15604.99924881
-Hartree energ DENC = -21119.54343216
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.80273986
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03736516
eigenvalues EBANDS = -2989.49401809
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.34814423 eV
energy without entropy = -433.38550939 energy(sigma->0) = -433.36059928
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4553625E+02 (-0.1464675E+02)
number of electron 183.9999943 magnetization
augmentation part 6.3525590 magnetization
Broyden mixing:
rms(total) = 0.20843E+01 rms(broyden)= 0.20835E+01
rms(prec ) = 0.21222E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1547
1.1547
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15604.99924881
-Hartree energ DENC = -21546.12066518
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.87461839
PAW double counting = 10181.81629873 -10036.31994201
entropy T*S EENTRO = 0.04118388
eigenvalues EBANDS = -2537.34433957
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.81189136 eV
energy without entropy = -387.85307523 energy(sigma->0) = -387.82561931
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.3444285E+01 (-0.1290494E+01)
number of electron 183.9999946 magnetization
augmentation part 6.0746077 magnetization
Broyden mixing:
rms(total) = 0.10393E+01 rms(broyden)= 0.10390E+01
rms(prec ) = 0.10642E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2896
1.2896 1.2896
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15604.99924881
-Hartree energ DENC = -21688.37265010
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.94735618
PAW double counting = 15152.54144446 -15007.76243046
entropy T*S EENTRO = 0.02655842
eigenvalues EBANDS = -2398.98883907
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.36760617 eV
energy without entropy = -384.39416459 energy(sigma->0) = -384.37645898
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1428705E+01 (-0.2292533E+00)
number of electron 183.9999945 magnetization
augmentation part 6.1643448 magnetization
Broyden mixing:
rms(total) = 0.43472E+00 rms(broyden)= 0.43465E+00
rms(prec ) = 0.45386E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4678
2.2602 1.0716 1.0716
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15604.99924881
-Hartree energ DENC = -21763.29263368
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.93454373
PAW double counting = 17439.02439265 -17294.47103473
entropy T*S EENTRO = 0.03591061
eigenvalues EBANDS = -2326.41103440
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.93890141 eV
energy without entropy = -382.97481202 energy(sigma->0) = -382.95087161
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.5562689E+00 (-0.1201352E+00)
number of electron 183.9999945 magnetization
augmentation part 6.1411268 magnetization
Broyden mixing:
rms(total) = 0.12745E+00 rms(broyden)= 0.12730E+00
rms(prec ) = 0.14816E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3332
2.2886 1.1141 0.9650 0.9650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15604.99924881
-Hartree energ DENC = -21845.72882833
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.94328308
PAW double counting = 19135.57520332 -18991.31508982
entropy T*S EENTRO = 0.04138627
eigenvalues EBANDS = -2247.13954139
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.38263247 eV
energy without entropy = -382.42401874 energy(sigma->0) = -382.39642790
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.4996915E-01 (-0.5077335E-01)
number of electron 183.9999945 magnetization
augmentation part 6.1279515 magnetization
Broyden mixing:
rms(total) = 0.95130E-01 rms(broyden)= 0.94957E-01
rms(prec ) = 0.11180E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2074
2.3115 1.1695 0.9259 0.8150 0.8150
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15604.99924881
-Hartree energ DENC = -21865.68883475
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.46915833
PAW double counting = 19220.41225186 -19076.12638353
entropy T*S EENTRO = 0.03191692
eigenvalues EBANDS = -2227.67172656
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.33266332 eV
energy without entropy = -382.36458025 energy(sigma->0) = -382.34330230
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.3136815E-01 (-0.1517982E-01)
number of electron 183.9999944 magnetization
augmentation part 6.1310547 magnetization
Broyden mixing:
rms(total) = 0.10472E+00 rms(broyden)= 0.10454E+00
rms(prec ) = 0.11988E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0487
2.3006 1.1933 0.8738 0.8219 0.8219 0.2807
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15604.99924881
-Hartree energ DENC = -21875.58243853
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.67495301
PAW double counting = 19247.36484457 -19103.05200529
entropy T*S EENTRO = 0.05092683
eigenvalues EBANDS = -2217.99853016
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.30129517 eV
energy without entropy = -382.35222200 energy(sigma->0) = -382.31827078
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) : 0.1714505E-01 (-0.4773059E-02)
number of electron 183.9999945 magnetization
augmentation part 6.1270226 magnetization
Broyden mixing:
rms(total) = 0.60414E-01 rms(broyden)= 0.60286E-01
rms(prec ) = 0.76366E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1144
2.2039 1.4654 1.1667 1.1667 0.9004 0.5951 0.3024
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15604.99924881
-Hartree energ DENC = -21878.91054779
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.73212737
PAW double counting = 19242.30758390 -19097.98428099
entropy T*S EENTRO = 0.04925501
eigenvalues EBANDS = -2214.71924203
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.28415012 eV
energy without entropy = -382.33340513 energy(sigma->0) = -382.30056845
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) : 0.7834684E-02 (-0.8059972E-02)
number of electron 183.9999946 magnetization
augmentation part 6.1243699 magnetization
Broyden mixing:
rms(total) = 0.95078E-01 rms(broyden)= 0.94882E-01
rms(prec ) = 0.10934E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0707
2.1224 2.1224 1.0820 1.0820 0.7034 0.7034 0.4090 0.3408
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15604.99924881
-Hartree energ DENC = -21897.19119435
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.01974985
PAW double counting = 19218.35881637 -19073.97860527
entropy T*S EENTRO = 0.05054521
eigenvalues EBANDS = -2196.77658165
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.27631543 eV
energy without entropy = -382.32686065 energy(sigma->0) = -382.29316384
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.2577638E-01 (-0.3094036E-02)
number of electron 183.9999946 magnetization
augmentation part 6.1243561 magnetization
Broyden mixing:
rms(total) = 0.33640E-01 rms(broyden)= 0.33368E-01
rms(prec ) = 0.45894E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1260
2.4754 2.4754 1.0684 1.0684 0.8481 0.8481 0.5249 0.5249 0.3002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15604.99924881
-Hartree energ DENC = -21906.95956065
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17046109
PAW double counting = 19208.05048050 -19063.64471366
entropy T*S EENTRO = 0.04943568
eigenvalues EBANDS = -2187.15759642
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.25053905 eV
energy without entropy = -382.29997473 energy(sigma->0) = -382.26701761
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.4906180E-02 (-0.1791969E-02)
number of electron 183.9999946 magnetization
augmentation part 6.1202232 magnetization
Broyden mixing:
rms(total) = 0.20814E-01 rms(broyden)= 0.20780E-01
rms(prec ) = 0.30175E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1660
2.7845 2.6444 1.1318 1.1318 0.8876 0.8876 0.9034 0.4933 0.4933 0.3020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15604.99924881
-Hartree energ DENC = -21923.96882526
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.44444670
PAW double counting = 19204.54527663 -19060.11311938
entropy T*S EENTRO = 0.04943765
eigenvalues EBANDS = -2170.44380361
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.24563287 eV
energy without entropy = -382.29507052 energy(sigma->0) = -382.26211209
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.3744679E-02 (-0.8342052E-03)
number of electron 183.9999946 magnetization
augmentation part 6.1201643 magnetization
Broyden mixing:
rms(total) = 0.16605E-01 rms(broyden)= 0.16550E-01
rms(prec ) = 0.22892E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1934
3.2529 2.5062 1.2775 1.2775 0.9892 0.9892 0.7885 0.7885 0.4777 0.4777
0.3024
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15604.99924881
-Hartree energ DENC = -21935.43016150
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.56993320
PAW double counting = 19184.75041597 -19040.30122440
entropy T*S EENTRO = 0.04964405
eigenvalues EBANDS = -2159.12893926
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.24937755 eV
energy without entropy = -382.29902159 energy(sigma->0) = -382.26592556
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.8390916E-02 (-0.3903493E-03)
number of electron 183.9999946 magnetization
augmentation part 6.1195340 magnetization
Broyden mixing:
rms(total) = 0.11846E-01 rms(broyden)= 0.11818E-01
rms(prec ) = 0.16364E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2420
3.8037 2.4440 1.5525 1.1358 1.1358 1.0227 1.0227 0.7743 0.7743 0.4679
0.4679 0.3022
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15604.99924881
-Hartree energ DENC = -21944.03749794
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.63963440
PAW double counting = 19168.09011357 -19023.63490978
entropy T*S EENTRO = 0.04945016
eigenvalues EBANDS = -2150.60551328
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.25776846 eV
energy without entropy = -382.30721863 energy(sigma->0) = -382.27425185
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.9016047E-02 (-0.3465275E-03)
number of electron 183.9999946 magnetization
augmentation part 6.1198088 magnetization
Broyden mixing:
rms(total) = 0.13578E-01 rms(broyden)= 0.13553E-01
rms(prec ) = 0.16392E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3265
4.6140 2.4912 2.1589 1.1923 1.1923 0.9895 0.9895 0.7773 0.7773 0.8299
0.4649 0.4649 0.3022
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15604.99924881
-Hartree energ DENC = -21951.40114857
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.68543478
PAW double counting = 19159.74491483 -19015.28454387
entropy T*S EENTRO = 0.04913693
eigenvalues EBANDS = -2143.30153301
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.26678451 eV
energy without entropy = -382.31592144 energy(sigma->0) = -382.28316349
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.8595501E-02 (-0.1774540E-03)
number of electron 183.9999946 magnetization
augmentation part 6.1198262 magnetization
Broyden mixing:
rms(total) = 0.53357E-02 rms(broyden)= 0.53058E-02
rms(prec ) = 0.68935E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3642
5.1652 2.5861 2.2628 1.2009 1.2009 1.1646 0.9752 0.9752 0.7827 0.7827
0.7689 0.4653 0.4653 0.3022
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15604.99924881
-Hartree energ DENC = -21956.63343199
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.70791357
PAW double counting = 19155.31053931 -19010.84939524
entropy T*S EENTRO = 0.04941487
eigenvalues EBANDS = -2138.10137493
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.27538001 eV
energy without entropy = -382.32479488 energy(sigma->0) = -382.29185163
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.6567269E-02 (-0.8921437E-04)
number of electron 183.9999946 magnetization
augmentation part 6.1195384 magnetization
Broyden mixing:
rms(total) = 0.38415E-02 rms(broyden)= 0.38324E-02
rms(prec ) = 0.49073E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3863
5.7108 2.6359 2.4304 1.2832 1.2832 1.1919 0.9874 0.9874 0.7850 0.7850
0.7406 0.7406 0.4653 0.4653 0.3022
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15604.99924881
-Hartree energ DENC = -21958.74513898
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.71146059
PAW double counting = 19157.55588343 -19013.09510245
entropy T*S EENTRO = 0.04953670
eigenvalues EBANDS = -2135.99954098
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.28194728 eV
energy without entropy = -382.33148398 energy(sigma->0) = -382.29845951
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.5080706E-02 (-0.2524958E-04)
number of electron 183.9999946 magnetization
augmentation part 6.1191926 magnetization
Broyden mixing:
rms(total) = 0.45203E-02 rms(broyden)= 0.45147E-02
rms(prec ) = 0.53171E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4486
6.3624 2.9630 2.4405 1.4622 1.3538 1.3538 0.9285 0.9285 0.9242 0.9242
0.7758 0.7758 0.7521 0.4652 0.4652 0.3022
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15604.99924881
-Hartree energ DENC = -21959.99405223
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.71195354
PAW double counting = 19162.98054488 -19018.52022556
entropy T*S EENTRO = 0.04967292
eigenvalues EBANDS = -2134.75587594
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.28702799 eV
energy without entropy = -382.33670091 energy(sigma->0) = -382.30358563
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.4681899E-02 (-0.2756524E-04)
number of electron 183.9999946 magnetization
augmentation part 6.1191587 magnetization
Broyden mixing:
rms(total) = 0.18825E-02 rms(broyden)= 0.18725E-02
rms(prec ) = 0.24202E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5459
7.2848 3.4885 2.3125 2.3125 1.2526 1.2526 0.9908 0.9908 1.0333 0.7937
0.7937 0.8963 0.8963 0.7494 0.4651 0.4651 0.3022
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15604.99924881
-Hartree energ DENC = -21960.82419914
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.70536568
PAW double counting = 19166.88835743 -19022.42760598
entropy T*S EENTRO = 0.04954409
eigenvalues EBANDS = -2133.92412638
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.29170989 eV
energy without entropy = -382.34125398 energy(sigma->0) = -382.30822458
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.3653027E-02 (-0.2602595E-04)
number of electron 183.9999946 magnetization
augmentation part 6.1193290 magnetization
Broyden mixing:
rms(total) = 0.17495E-02 rms(broyden)= 0.17441E-02
rms(prec ) = 0.20720E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5750
7.5222 3.9985 2.4014 2.4014 1.2440 1.2440 1.2258 0.9845 0.9845 0.7992
0.7992 0.9954 0.8938 0.8938 0.7303 0.3022 0.4650 0.4650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15604.99924881
-Hartree energ DENC = -21961.27471538
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.69759113
PAW double counting = 19168.66987629 -19024.20849845
entropy T*S EENTRO = 0.04954700
eigenvalues EBANDS = -2133.47011790
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.29536291 eV
energy without entropy = -382.34490991 energy(sigma->0) = -382.31187858
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1488161E-02 (-0.1067561E-04)
number of electron 183.9999946 magnetization
augmentation part 6.1191632 magnetization
Broyden mixing:
rms(total) = 0.18037E-02 rms(broyden)= 0.17959E-02
rms(prec ) = 0.20572E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6236
7.8911 4.2918 2.5889 2.5889 1.4917 1.4917 1.2335 1.2335 0.9819 0.9819
0.7937 0.7937 0.3022 0.4650 0.4650 0.8693 0.8693 0.8349 0.6800
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15604.99924881
-Hartree energ DENC = -21961.40345780
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.69586449
PAW double counting = 19169.45462814 -19024.99358774
entropy T*S EENTRO = 0.04947720
eigenvalues EBANDS = -2133.34072976
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.29685107 eV
energy without entropy = -382.34632828 energy(sigma->0) = -382.31334347
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.9139477E-03 (-0.6039128E-05)
number of electron 183.9999946 magnetization
augmentation part 6.1191499 magnetization
Broyden mixing:
rms(total) = 0.50307E-03 rms(broyden)= 0.49843E-03
rms(prec ) = 0.59515E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6433
8.1809 4.8989 2.6664 2.6664 1.8222 1.3243 1.1817 1.1817 0.9658 0.9658
0.7968 0.7968 0.9844 0.8957 0.8957 0.3022 0.4650 0.4650 0.7053 0.7053
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15604.99924881
-Hartree energ DENC = -21961.47857015
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.69475648
PAW double counting = 19167.85240907 -19023.39130206
entropy T*S EENTRO = 0.04952722
eigenvalues EBANDS = -2133.26553997
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.29776502 eV
energy without entropy = -382.34729224 energy(sigma->0) = -382.31427409
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2314542E-03 (-0.9720963E-06)
number of electron 183.9999946 magnetization
augmentation part 6.1191634 magnetization
Broyden mixing:
rms(total) = 0.54374E-03 rms(broyden)= 0.54174E-03
rms(prec ) = 0.63744E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6174
8.2070 5.0509 2.6946 2.6946 1.8908 1.3214 1.0925 1.0925 0.9933 0.9933
0.3022 0.7920 0.7920 0.4650 0.4650 0.9346 0.9346 0.8935 0.8215 0.8215
0.7122
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15604.99924881
-Hartree energ DENC = -21961.49404530
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.69404497
PAW double counting = 19167.75915944 -19023.29807557
entropy T*S EENTRO = 0.04953299
eigenvalues EBANDS = -2133.24956742
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.29799647 eV
energy without entropy = -382.34752946 energy(sigma->0) = -382.31450747
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.1157870E-03 (-0.4072816E-06)
number of electron 183.9999946 magnetization
augmentation part 6.1191786 magnetization
Broyden mixing:
rms(total) = 0.37439E-03 rms(broyden)= 0.37430E-03
rms(prec ) = 0.45202E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6816
8.3968 5.5586 3.0747 2.5602 2.2162 1.5659 1.1655 1.1655 1.1345 1.1345
0.9544 0.9544 1.0597 0.7965 0.7965 0.3022 0.4650 0.4650 0.8698 0.8698
0.8019 0.6879
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15604.99924881
-Hartree energ DENC = -21961.50408895
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.69394042
PAW double counting = 19167.59632473 -19023.13525222
entropy T*S EENTRO = 0.04952855
eigenvalues EBANDS = -2133.23951918
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.29811226 eV
energy without entropy = -382.34764081 energy(sigma->0) = -382.31462178
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1635772E-03 (-0.6501503E-06)
number of electron 183.9999946 magnetization
augmentation part 6.1191888 magnetization
Broyden mixing:
rms(total) = 0.18275E-03 rms(broyden)= 0.18104E-03
rms(prec ) = 0.21398E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6694
8.5444 5.7195 3.1809 2.3967 2.3967 1.4521 1.2926 1.2926 1.0810 1.0810
0.9683 0.9683 0.7964 0.7964 0.3022 0.4650 0.4650 1.0435 0.8972 0.8972
0.8358 0.8358 0.6866
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15604.99924881
-Hartree energ DENC = -21961.52685457
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.69393212
PAW double counting = 19167.43549546 -19022.97447904
entropy T*S EENTRO = 0.04951565
eigenvalues EBANDS = -2133.21683987
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.29827584 eV
energy without entropy = -382.34779149 energy(sigma->0) = -382.31478106
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3271912E-04 (-0.1939434E-06)
number of electron 183.9999946 magnetization
augmentation part 6.1191884 magnetization
Broyden mixing:
rms(total) = 0.16169E-03 rms(broyden)= 0.16157E-03
rms(prec ) = 0.18610E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6893
8.5421 5.9112 3.4458 2.4337 2.4337 1.5677 1.5677 1.2775 1.2775 0.9530
0.9530 1.1675 1.0641 1.0641 0.7959 0.7959 0.3022 0.4650 0.4650 0.8475
0.8475 0.8405 0.8405 0.6834
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15604.99924881
-Hartree energ DENC = -21961.53584723
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.69401964
PAW double counting = 19167.55069760 -19023.08969258
entropy T*S EENTRO = 0.04951583
eigenvalues EBANDS = -2133.20795621
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.29830856 eV
energy without entropy = -382.34782439 energy(sigma->0) = -382.31481383
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.3960744E-04 (-0.1898788E-06)
number of electron 183.9999946 magnetization
augmentation part 6.1191705 magnetization
Broyden mixing:
rms(total) = 0.14713E-03 rms(broyden)= 0.14699E-03
rms(prec ) = 0.16869E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7063
8.5835 6.3901 3.7938 2.5679 2.5679 1.9183 1.2576 1.2576 1.2586 1.1781
1.1781 0.9576 0.9576 0.3022 0.4650 0.4650 0.7953 0.7953 0.9929 0.9133
0.9133 0.8397 0.8397 0.7861 0.6819
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15604.99924881
-Hartree energ DENC = -21961.54569039
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.69416878
PAW double counting = 19167.56010049 -19023.09909341
entropy T*S EENTRO = 0.04951423
eigenvalues EBANDS = -2133.19830227
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.29834817 eV
energy without entropy = -382.34786239 energy(sigma->0) = -382.31485291
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1472991E-04 (-0.7277201E-07)
number of electron 183.9999946 magnetization
augmentation part 6.1191724 magnetization
Broyden mixing:
rms(total) = 0.98735E-04 rms(broyden)= 0.98681E-04
rms(prec ) = 0.11213E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7084
8.6982 6.4407 4.0514 2.6196 2.6196 1.9558 1.2925 1.2925 1.2928 1.1288
1.1288 1.0792 1.0792 0.9397 0.9397 0.7961 0.7961 0.3022 0.4650 0.4650
1.0392 0.8625 0.8625 0.7953 0.7953 0.6807
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15604.99924881
-Hartree energ DENC = -21961.55052222
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.69412381
PAW double counting = 19167.56874806 -19023.10773496
entropy T*S EENTRO = 0.04951567
eigenvalues EBANDS = -2133.19344766
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.29836290 eV
energy without entropy = -382.34787857 energy(sigma->0) = -382.31486812
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.9027368E-05 (-0.4308262E-07)
number of electron 183.9999946 magnetization
augmentation part 6.1191724 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15604.99924881
-Hartree energ DENC = -21961.55576887
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.69416385
PAW double counting = 19167.59115550 -19023.13013165
entropy T*S EENTRO = 0.04951779
eigenvalues EBANDS = -2133.18826294
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.29837192 eV
energy without entropy = -382.34788971 energy(sigma->0) = -382.31487785
--------------------------------------------------------------------------------------------------------
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 -57.5393 2 -57.3842 3 -57.9366 4 -57.5527 5 -57.7128
6 -58.0207 7 -93.0153 8 -93.4844 9 -92.9739 10 -92.6158
11 -92.7411 12 -93.1462 13 -93.5777 14 -93.1899 15 -92.8520
16 -92.8032 17 -79.3141 18 -79.6341 19 -80.3973 20 -80.2140
21 -79.6142 22 -79.8843 23 -80.4894 24 -80.2903 25 -71.9705
26 -72.2058 27 -72.1602 28 -71.9765 29 -72.1991 30 -72.3328
31 -41.6585 32 -41.5646 33 -43.3643 34 -41.1795 35 -41.1376
36 -41.2434 37 -41.7370 38 -41.7688 39 -41.7015 40 -44.7266
41 -44.6650 42 -39.6120 43 -39.6422 44 -39.7861 45 -39.8231
46 -39.6660 47 -39.7729 48 -42.8932 49 -42.9162 50 -42.2433
51 -42.3950 52 -41.7533 53 -41.7080 54 -43.4825 55 -42.0394
56 -41.5907 57 -41.5084 58 -41.8140 59 -41.8369 60 -41.7813
61 -44.7958 62 -44.7349 63 -39.9733 64 -39.8738 65 -39.8796
66 -39.8282 67 -39.8119 68 -39.8355 69 -42.9230 70 -42.9141
71 -43.0569 72 -43.0746
E-fermi : -5.2123 XC(G=0): -1.0157 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0450 2.00000
2 -24.9769 2.00000
3 -24.5074 2.00000
4 -24.4205 2.00000
5 -24.2088 2.00000
6 -23.9998 2.00000
7 -23.6773 2.00000
8 -23.4679 2.00000
9 -20.5437 2.00000
10 -20.5399 2.00000
11 -20.3369 2.00000
12 -20.2454 2.00000
13 -19.5883 2.00000
14 -19.5341 2.00000
15 -17.4631 2.00000
16 -17.1908 2.00000
17 -17.0579 2.00000
18 -16.6599 2.00000
19 -16.5460 2.00000
20 -16.2347 2.00000
21 -13.7546 2.00000
22 -13.5594 2.00000
23 -13.4066 2.00000
24 -13.1935 2.00000
25 -12.8515 2.00000
26 -12.7955 2.00000
27 -12.5585 2.00000
28 -12.4811 2.00000
29 -12.3054 2.00000
30 -12.0880 2.00000
31 -11.7289 2.00000
32 -11.5557 2.00000
33 -11.4684 2.00000
34 -11.3266 2.00000
35 -11.3080 2.00000
36 -10.6399 2.00000
37 -10.5680 2.00000
38 -10.4697 2.00000
39 -10.2688 2.00000
40 -10.2118 2.00000
41 -10.1545 2.00000
42 -9.8949 2.00000
43 -9.8670 2.00000
44 -9.7874 2.00000
45 -9.7508 2.00000
46 -9.7266 2.00000
47 -9.6585 2.00000
48 -9.5314 2.00000
49 -9.4997 2.00000
50 -9.3825 2.00000
51 -9.3458 2.00000
52 -9.2670 2.00000
53 -9.1386 2.00000
54 -9.0604 2.00000
55 -9.0441 2.00000
56 -8.8868 2.00000
57 -8.8666 2.00000
58 -8.7206 2.00000
59 -8.6435 2.00000
60 -8.5965 2.00000
61 -8.5419 2.00000
62 -8.4281 2.00000
63 -8.2208 2.00000
64 -8.1558 2.00000
65 -8.1325 2.00000
66 -8.0119 2.00000
67 -7.8881 2.00000
68 -7.8680 2.00000
69 -7.7916 2.00000
70 -7.7539 2.00000
71 -7.6064 2.00000
72 -7.4555 2.00000
73 -7.4347 2.00000
74 -7.3267 2.00000
75 -7.2484 2.00000
76 -7.1435 2.00000
77 -7.0127 2.00000
78 -6.9766 2.00000
79 -6.8958 2.00000
80 -6.8697 2.00000
81 -6.7988 2.00000
82 -6.7183 2.00000
83 -6.6553 2.00000
84 -6.4885 2.00000
85 -6.2032 2.00000
86 -6.1018 2.00000
87 -5.8795 2.00003
88 -5.8224 2.00014
89 -5.4233 2.05986
90 -5.4033 2.03967
91 -5.3772 1.99229
92 -5.3490 1.90802
93 -0.8357 -0.00000
94 -0.7371 -0.00000
95 -0.4416 -0.00000
96 -0.2904 -0.00000
97 -0.1921 -0.00000
98 -0.0977 -0.00000
99 -0.0201 -0.00000
100 -0.0001 -0.00000
101 0.1691 0.00000
102 0.2302 0.00000
103 0.2690 0.00000
104 0.3491 0.00000
105 0.3797 0.00000
106 0.4234 0.00000
107 0.5121 0.00000
108 0.5659 0.00000
109 0.5792 0.00000
110 0.6167 0.00000
111 0.6706 0.00000
112 0.6737 0.00000
113 0.7001 0.00000
114 0.7243 0.00000
115 0.7548 0.00000
116 0.8065 0.00000
117 0.8080 0.00000
118 0.8404 0.00000
119 0.8484 0.00000
120 0.8822 0.00000
121 0.9043 0.00000
122 0.9379 0.00000
123 0.9733 0.00000
124 1.0353 0.00000
125 1.0635 0.00000
126 1.0834 0.00000
127 1.1204 0.00000
128 1.1343 0.00000
129 1.1638 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
10.177 13.533 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.533 17.994 0.002 0.004 -0.001 -0.006 -0.014 0.005
0.001 0.002 -4.314 0.001 -0.003 8.442 -0.003 0.005
0.003 0.004 0.001 -4.311 0.001 -0.003 8.437 -0.002
-0.001 -0.001 -0.003 0.001 -4.308 0.005 -0.002 8.430
-0.004 -0.006 8.442 -0.003 0.005 -18.654 0.005 -0.009
-0.010 -0.014 -0.003 8.437 -0.002 0.005 -18.645 0.003
0.004 0.005 0.005 -0.002 8.430 -0.009 0.003 -18.632
total augmentation occupancy for first ion, spin component: 1
7.239 -3.065 0.100 0.204 -0.037 0.015 0.032 -0.006
-3.065 1.325 -0.075 -0.161 0.036 -0.008 -0.018 0.004
0.100 -0.075 1.591 -0.000 -0.004 0.137 -0.003 0.006
0.204 -0.161 -0.000 1.586 0.001 -0.003 0.131 -0.002
-0.037 0.036 -0.004 0.001 1.598 0.006 -0.002 0.124
0.015 -0.008 0.137 -0.003 0.006 0.012 -0.000 0.001
0.032 -0.018 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.006 0.004 0.006 -0.002 0.124 0.001 -0.000 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 4773.73216 4847.48723 5983.76720 730.06438 -491.52342 1143.50941
Hartree 6704.12841 6981.03672 8276.39881 643.89421 -416.07354 1117.48634
E(xc) -724.04013 -724.58554 -724.46146 0.27214 -0.31233 0.13432
Local -13464.00221-13820.18183-16235.09724 -1369.19392 885.35800 -2264.91586
n-local -62.56081 -60.20933 -61.06970 -1.52680 -0.09418 -4.28945
augment 10.60553 10.02857 9.89612 -0.25956 1.40288 0.12071
Kinetic 2746.28393 2742.72748 2728.01745 -1.91990 21.65257 7.52680
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0903789 -10.9339517 -9.7860747 1.3305589 0.4099836 -0.4277367
in kB -0.5501483 -1.9464588 -1.7421141 0.2368657 0.0729852 -0.0761456
external PRESSURE = -1.4129071 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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0.657E+02 0.184E+03 0.286E+02 -.653E+02 -.181E+03 -.283E+02 -.296E+00 -.306E+01 -.259E+00 0.250E-04 -.366E-04 0.137E-04
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-.391E+02 -.625E+02 0.763E+02 0.418E+02 0.688E+02 -.789E+02 -.295E+01 -.654E+01 0.279E+01 0.236E-04 -.190E-04 -.359E-04
0.169E+02 -.490E+01 -.869E+02 -.177E+02 0.350E+01 0.940E+02 0.126E+01 0.155E+01 -.560E+01 0.288E-04 0.437E-05 0.951E-04
0.256E+02 0.265E+02 -.262E+01 -.277E+02 -.297E+02 0.914E+00 0.237E+01 0.383E+01 0.197E+01 0.738E-04 -.485E-04 0.331E-04
0.403E+02 -.676E+02 -.880E+01 -.419E+02 0.704E+02 0.810E+01 0.256E+01 -.373E+01 0.119E+01 0.291E-04 0.647E-04 0.378E-04
0.102E+02 -.832E+02 0.142E+02 -.103E+02 0.881E+02 -.164E+02 0.173E+00 -.494E+01 0.214E+01 0.631E-05 -.429E-04 0.235E-04
0.296E+01 -.371E+02 -.737E+02 -.273E+01 0.377E+02 0.790E+02 -.228E+00 -.551E+00 -.532E+01 0.810E-05 -.170E-04 0.398E-04
0.610E+02 -.176E+02 0.353E-01 -.657E+02 0.153E+02 -.113E+01 0.473E+01 0.232E+01 0.110E+01 0.204E-04 -.610E-05 0.193E-04
-.369E+02 -.898E+02 0.871E+02 0.389E+02 0.960E+02 -.921E+02 -.204E+01 -.626E+01 0.501E+01 0.997E-06 -.351E-04 -.358E-04
-.389E+02 -.909E+02 -.710E+02 0.393E+02 0.970E+02 0.767E+02 -.351E+00 -.605E+01 -.569E+01 -.108E-04 -.187E-04 0.372E-04
-.497E+02 0.157E+02 0.524E+02 0.505E+02 -.159E+02 -.554E+02 -.730E+00 0.154E+00 0.299E+01 0.763E-05 -.510E-04 0.165E-04
-.744E+02 0.262E+02 -.192E+02 0.768E+02 -.271E+02 0.209E+02 -.243E+01 0.840E+00 -.171E+01 -.219E-04 -.391E-04 -.291E-04
0.351E+02 0.483E+02 0.190E+01 -.377E+02 -.497E+02 -.909E+00 0.264E+01 0.133E+01 -.984E+00 0.698E-04 -.255E-04 -.172E-04
0.423E+01 0.376E+01 0.555E+02 -.476E+01 -.201E+01 -.579E+02 0.544E+00 -.178E+01 0.247E+01 0.561E-04 -.740E-04 0.325E-04
0.293E+02 0.312E+00 -.335E+02 -.317E+02 0.181E+01 0.338E+02 0.235E+01 -.205E+01 -.233E+00 0.511E-04 -.506E-04 0.308E-06
0.152E+02 0.607E+02 -.263E+02 -.163E+02 -.636E+02 0.267E+02 0.109E+01 0.287E+01 -.415E+00 0.407E-04 -.730E-07 -.600E-04
-.314E+02 -.569E+02 -.571E+02 0.327E+02 0.636E+02 0.588E+02 -.128E+01 -.683E+01 -.168E+01 0.895E-05 -.301E-04 -.291E-04
-.782E+02 0.582E+02 -.460E+02 0.837E+02 -.623E+02 0.474E+02 -.562E+01 0.412E+01 -.149E+01 -.651E-05 0.407E-05 -.610E-04
-.721E+02 0.127E+02 0.656E+02 0.773E+02 -.111E+02 -.704E+02 -.516E+01 -.153E+01 0.479E+01 -.116E-03 -.292E-05 0.140E-03
-.367E+02 0.846E+02 -.325E+02 0.387E+02 -.901E+02 0.369E+02 -.195E+01 0.540E+01 -.432E+01 -.507E-04 0.173E-03 -.824E-04
-----------------------------------------------------------------------------------------------
0.332E+02 -.539E+02 -.318E+02 0.178E-12 0.128E-12 -.234E-12 -.332E+02 0.539E+02 0.318E+02 0.167E-02 -.396E-02 0.162E-05
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.71152 10.50622 5.10084 0.019916 -0.016125 -0.017545
8.27148 7.90265 4.36794 0.011229 -0.003568 0.014119
4.36499 9.08114 3.61946 0.011916 -0.003777 0.005180
19.10812 12.81232 7.08437 0.570275 0.334496 0.128622
16.43327 11.72613 7.25731 -3.583280 0.109100 -1.128929
17.59536 15.55348 7.08690 0.010757 -0.064312 0.013464
8.33160 9.76682 4.47433 -0.010439 0.019619 0.000778
5.31154 10.67569 3.88552 0.012601 -0.015751 0.013145
11.07721 10.74632 5.61211 -0.080447 0.260096 -0.064270
13.66682 9.40529 5.57383 0.687368 0.128163 0.164526
11.50421 8.41000 7.48055 -0.105636 -0.227192 0.148931
17.95408 11.55022 6.40163 1.847249 0.093073 -1.060736
19.02555 14.54103 6.41883 -0.019200 0.066495 -0.132169
18.81760 8.47954 6.31521 0.053127 0.113574 0.070191
16.87434 6.44679 5.26040 -0.049022 0.206232 0.040970
16.71266 7.37071 8.17895 0.255404 -0.036061 0.326623
8.70798 10.42790 3.00640 -0.003424 -0.017431 -0.004673
9.52939 10.17460 5.53870 -0.062910 -0.031687 0.014026
6.04658 11.19415 2.47239 0.008761 0.006482 0.004899
4.25094 11.89692 4.28979 -0.004419 0.011077 0.001810
17.82205 11.69656 4.73317 -0.000030 0.311119 0.562946
18.49729 10.04218 6.73140 0.186303 -0.367778 -0.018216
18.89407 14.32634 4.75764 0.025531 0.025090 0.035443
20.44940 15.37173 6.65110 0.051694 0.048654 0.006297
12.11007 9.48880 6.24954 -0.886032 -0.237894 0.172028
10.63228 9.16393 8.76025 -0.044319 0.078684 0.055687
14.10154 11.07344 5.50383 2.691232 2.038989 1.014575
17.46047 7.43935 6.59501 -0.056616 -0.103127 -0.236657
17.77881 7.74639 9.48826 -0.001065 -0.039320 -0.082199
17.92206 5.19991 4.70081 0.046562 -0.061966 -0.024229
6.36433 9.93341 5.97777 -0.005610 -0.000925 0.004367
6.94780 11.52220 5.46341 0.001700 0.012229 0.000738
7.94234 10.83006 2.54530 -0.005197 0.002239 -0.004533
8.11702 7.44278 5.35566 -0.002990 -0.002542 0.001121
9.22320 7.52166 3.96700 -0.003453 -0.002011 -0.000628
7.46835 7.56021 3.69806 -0.005074 0.002527 -0.005625
3.56975 9.20507 2.86880 -0.006614 0.000829 -0.005797
3.89938 8.72621 4.55271 0.000068 0.006453 -0.006928
5.03773 8.28509 3.26551 -0.007827 0.000734 0.000203
5.49161 11.65421 1.82359 -0.013409 0.011436 -0.011140
3.39969 11.65074 4.68118 -0.011781 -0.012497 0.008760
11.56320 11.14974 4.26702 -0.078388 -0.051382 -0.028837
11.04050 11.92615 6.52989 0.022470 -0.058532 -0.009446
14.46587 8.43223 6.40508 -0.090616 0.174277 -0.186687
13.81667 9.10033 4.16642 -0.142031 -0.630651 -0.822504
10.56031 7.42379 6.87878 0.003244 -0.009711 0.015148
12.69013 7.72204 8.06997 -0.021472 0.018422 -0.020808
9.68244 9.49305 8.59827 0.024646 -0.020715 -0.002414
11.11076 9.77155 9.42247 -0.010856 -0.017960 -0.012281
15.03785 11.34568 5.03348 -1.852414 -0.743966 0.130577
14.30750 11.52904 6.45309 -1.075643 -0.779765 -1.381981
18.96751 12.83972 8.18111 0.028695 -0.026245 -0.101382
20.12277 12.43880 6.90209 0.359089 0.089189 0.006939
18.20782 12.54756 4.39968 -0.231980 -0.337513 0.173924
16.23662 11.46855 8.26998 0.473342 0.147697 1.403725
15.89118 10.85654 6.77470 0.257056 0.575710 0.265285
15.80252 12.64159 6.96162 0.931006 -0.932239 0.483882
17.57233 16.56169 6.64609 0.012105 0.001955 -0.007737
17.65675 15.66294 8.18138 -0.001648 0.007055 -0.004796
16.63280 15.06985 6.85962 0.013672 0.013996 0.003024
19.13437 15.07675 4.18951 -0.015322 -0.041479 0.028099
20.46138 16.07208 7.32067 -0.000731 0.009231 -0.001554
19.16413 8.38046 4.86472 -0.008625 -0.001753 -0.003239
19.99366 8.07449 7.13893 -0.002426 0.015397 -0.009700
15.61913 5.81335 5.75337 0.002910 -0.016465 0.010688
16.62621 7.31166 4.06763 0.015005 -0.036036 0.059860
15.61063 8.35749 8.29124 -0.057123 0.073046 0.066068
16.20174 5.98243 8.36298 -0.017705 -0.011571 -0.015194
17.97147 8.72052 9.71606 -0.005429 -0.089327 -0.014362
18.58982 7.16227 9.68978 -0.076102 0.073254 -0.016673
18.66015 5.42095 4.03754 0.013681 0.004687 -0.023831
18.20763 4.44456 5.31848 0.008691 -0.042030 0.011034
-----------------------------------------------------------------------------------
total drift: -0.008769 -0.021887 -0.023163
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -382.2983719229 eV
energy without entropy= -382.3478897126 energy(sigma->0) = -382.31487785
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.491 0.013 2.176
2 0.672 1.505 0.017 2.194
3 0.672 1.504 0.017 2.192
4 0.675 1.510 0.014 2.199
5 0.682 1.530 0.017 2.230
6 0.671 1.503 0.017 2.192
7 0.667 0.959 0.333 1.959
8 0.672 0.958 0.318 1.948
9 0.679 0.960 0.266 1.905
10 0.688 1.019 0.255 1.962
11 0.679 0.986 0.239 1.905
12 0.671 1.002 0.364 2.038
13 0.672 0.959 0.318 1.949
14 0.673 0.965 0.273 1.911
15 0.679 0.979 0.235 1.894
16 0.681 0.982 0.237 1.899
17 1.244 2.950 0.010 4.204
18 1.236 2.971 0.005 4.212
19 1.242 2.954 0.010 4.205
20 1.245 2.944 0.010 4.200
21 1.245 2.931 0.010 4.185
22 1.234 2.982 0.004 4.220
23 1.242 2.951 0.010 4.202
24 1.245 2.945 0.010 4.201
25 0.975 2.217 0.006 3.199
26 0.963 2.235 0.014 3.212
27 0.987 2.153 0.014 3.154
28 0.975 2.196 0.006 3.177
29 0.961 2.234 0.014 3.209
30 0.964 2.236 0.014 3.214
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.148 0.006 0.000 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.164
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
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 0.150 0.001 0.000 0.151
45 0.157 0.001 0.000 0.158
46 0.152 0.001 0.000 0.153
47 0.151 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 0.147 0.003 0.000 0.150
51 0.150 0.003 0.000 0.154
52 0.159 0.002 0.000 0.161
53 0.160 0.002 0.000 0.162
54 0.145 0.006 0.000 0.151
55 0.167 0.003 0.000 0.170
56 0.156 0.002 0.000 0.158
57 0.153 0.002 0.000 0.155
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.152
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.151
67 0.153 0.001 0.000 0.154
68 0.152 0.001 0.000 0.153
69 0.160 0.004 0.000 0.165
70 0.161 0.004 0.000 0.165
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.166
--------------------------------------------------
tot 33.13 55.82 3.08 92.02
total amount of memory used by VASP MPI-rank0 563043. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 8011. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 701.756
User time (sec): 625.127
System time (sec): 76.629
Elapsed time (sec): 702.631
Maximum memory used (kb): 1306964.
Average memory used (kb): N/A
Minor page faults: 378265
Major page faults: 0
Voluntary context switches: 12909