iterations/neb0_image08_iter7_OUTCAR.out output for 3: !!! 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
terminated
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 23:42:51
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 0.221 0.526 0.335- 31 1.10 32 1.10 8 1.86 7 1.89
2 0.273 0.396 0.287- 34 1.10 36 1.10 35 1.10 7 1.87
3 0.143 0.455 0.237- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.640 0.640 0.477- 53 1.10 52 1.11 12 1.86 13 1.86
5 0.547 0.584 0.484- 55 1.07 56 1.10 57 1.13 12 1.80
6 0.589 0.777 0.477- 58 1.10 60 1.10 59 1.10 13 1.87
7 0.275 0.489 0.294- 17 1.65 18 1.65 2 1.87 1 1.89
8 0.174 0.534 0.254- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.366 0.538 0.370- 42 1.49 43 1.49 18 1.65 25 1.75
10 0.453 0.472 0.368- 45 1.46 44 1.51 25 1.70 27 1.72
11 0.380 0.421 0.495- 47 1.49 46 1.49 26 1.71 25 1.76
12 0.601 0.577 0.431- 22 1.64 21 1.67 5 1.80 4 1.86
13 0.637 0.727 0.432- 24 1.66 23 1.68 4 1.86 6 1.87
14 0.630 0.423 0.426- 64 1.49 63 1.50 22 1.65 28 1.73
15 0.565 0.322 0.355- 65 1.49 66 1.50 30 1.72 28 1.77
16 0.560 0.368 0.549- 67 1.49 68 1.49 29 1.73 28 1.75
17 0.287 0.522 0.196- 33 0.98 7 1.65
18 0.315 0.509 0.365- 9 1.65 7 1.65
19 0.199 0.560 0.160- 40 0.97 8 1.68
20 0.139 0.595 0.281- 41 0.97 8 1.67
21 0.597 0.584 0.320- 54 0.99 12 1.67
22 0.619 0.502 0.453- 12 1.64 14 1.65
23 0.633 0.716 0.322- 61 0.97 13 1.68
24 0.685 0.768 0.448- 62 0.97 13 1.66
25 0.401 0.475 0.411- 10 1.70 9 1.75 11 1.76
26 0.352 0.459 0.580- 48 1.02 49 1.02 11 1.71
27 0.471 0.554 0.368- 51 1.04 50 1.05 10 1.72
28 0.585 0.372 0.444- 14 1.73 16 1.75 15 1.77
29 0.595 0.387 0.637- 69 1.02 70 1.02 16 1.73
30 0.600 0.259 0.318- 72 1.01 71 1.02 15 1.72
31 0.209 0.497 0.394- 1 1.10
32 0.229 0.577 0.360- 1 1.10
33 0.262 0.542 0.165- 17 0.98
34 0.268 0.373 0.352- 2 1.10
35 0.305 0.377 0.260- 2 1.10
36 0.246 0.379 0.242- 2 1.10
37 0.116 0.461 0.187- 3 1.10
38 0.127 0.437 0.299- 3 1.10
39 0.165 0.415 0.213- 3 1.10
40 0.180 0.583 0.117- 19 0.97
41 0.110 0.583 0.307- 20 0.97
42 0.383 0.558 0.280- 9 1.49
43 0.365 0.597 0.431- 9 1.49
44 0.480 0.422 0.423- 10 1.51
45 0.458 0.456 0.273- 10 1.46
46 0.349 0.372 0.454- 11 1.49
47 0.420 0.387 0.533- 11 1.49
48 0.320 0.475 0.569- 26 1.02
49 0.367 0.489 0.623- 26 1.02
50 0.499 0.568 0.331- 27 1.05
51 0.478 0.576 0.429- 27 1.04
52 0.635 0.642 0.550- 4 1.11
53 0.673 0.621 0.465- 4 1.10
54 0.610 0.627 0.298- 21 0.99
55 0.544 0.573 0.554- 5 1.07
56 0.528 0.544 0.453- 5 1.10
57 0.529 0.632 0.468- 5 1.13
58 0.589 0.828 0.448- 6 1.10
59 0.591 0.783 0.550- 6 1.10
60 0.557 0.753 0.462- 6 1.10
61 0.641 0.753 0.284- 23 0.97
62 0.685 0.803 0.493- 24 0.97
63 0.642 0.419 0.329- 14 1.50
64 0.669 0.403 0.481- 14 1.49
65 0.523 0.290 0.388- 15 1.49
66 0.557 0.365 0.276- 15 1.50
67 0.523 0.417 0.557- 16 1.49
68 0.543 0.299 0.562- 16 1.49
69 0.602 0.436 0.652- 29 1.02
70 0.622 0.358 0.651- 29 1.02
71 0.625 0.271 0.274- 30 1.02
72 0.610 0.222 0.359- 30 1.01
LATTYP: Found a simple orthorhombic cell.
ALAT = 15.0000000000
B/A-ratio = 1.3333333333
C/A-ratio = 2.0000000000
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, -15.0000000000)
A2 = ( 0.0000000000, 20.0000000000, 0.0000000000)
A3 = ( 30.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 9000.0000
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
position of ions in fractional coordinates (direct lattice)
0.220893490 0.525831470 0.335498350
0.272873130 0.395648830 0.286599630
0.142665220 0.454589830 0.236738530
0.639534290 0.640073150 0.477011920
0.547219010 0.583972490 0.484499500
0.589366220 0.777135140 0.477053230
0.274869360 0.488797540 0.293670260
0.174235440 0.534295790 0.254433090
0.366312210 0.537869220 0.369718170
0.453479950 0.471793040 0.368131170
0.380446760 0.421208230 0.494822090
0.600765750 0.576525270 0.430699560
0.637009460 0.726654970 0.432445520
0.629998730 0.423252740 0.425699820
0.565480100 0.321544690 0.355235960
0.559860880 0.368017770 0.549433700
0.287425340 0.521919490 0.195867160
0.314843680 0.509224910 0.364545610
0.198725190 0.560211620 0.160202140
0.138870820 0.595346450 0.281379620
0.597036540 0.584447940 0.319932400
0.619464400 0.501577070 0.453476060
0.632634520 0.715822240 0.321812850
0.684523210 0.768040710 0.448019800
0.401030620 0.475082580 0.411394530
0.351535460 0.458648710 0.579544540
0.471468030 0.553501570 0.368411530
0.584825180 0.371614210 0.444314540
0.595397050 0.386798230 0.637157680
0.600171970 0.259404570 0.317857430
0.209305020 0.497193670 0.393919770
0.228755390 0.576637720 0.359627640
0.261909150 0.542028520 0.165081850
0.267721890 0.372662700 0.352435940
0.304591170 0.376599270 0.259861380
0.246105370 0.378540130 0.241930440
0.116156790 0.460778970 0.186658890
0.127132210 0.436832570 0.298918630
0.165079350 0.414782720 0.213101110
0.180211060 0.583225470 0.116969490
0.110485350 0.583065280 0.307467240
0.382672370 0.558022520 0.279891170
0.365185370 0.596835200 0.430700220
0.479551420 0.421897110 0.422721520
0.457703490 0.455909970 0.273381110
0.349227740 0.371777330 0.453794740
0.420168210 0.386670000 0.533264560
0.320008390 0.475166060 0.568558580
0.367491670 0.489030440 0.623388090
0.499406400 0.568120180 0.330854500
0.477742360 0.576418770 0.429382070
0.635124200 0.641508050 0.550148560
0.673454670 0.621327360 0.464752470
0.609796770 0.626849650 0.297866500
0.543640400 0.572759990 0.553654620
0.527940460 0.543752500 0.452800520
0.529039180 0.631865370 0.468249060
0.588583570 0.827545340 0.447684500
0.591399140 0.782635920 0.550026710
0.557267950 0.752983150 0.461898760
0.640649250 0.753295610 0.283919960
0.684896760 0.803061260 0.492619710
0.641655040 0.418562240 0.328947110
0.669310390 0.403271160 0.480544620
0.523459360 0.290236080 0.388215740
0.557028610 0.365078550 0.275813190
0.523056000 0.417418610 0.557112660
0.542900740 0.298606720 0.562176190
0.601901830 0.435525620 0.652358750
0.622474500 0.357610480 0.650537690
0.624796490 0.270543830 0.273867680
0.609730410 0.221820430 0.359097830
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)
0.22089349 0.52583147 0.33549835
0.27287313 0.39564883 0.28659963
0.14266522 0.45458983 0.23673853
0.63953429 0.64007315 0.47701192
0.54721901 0.58397249 0.48449950
0.58936622 0.77713514 0.47705323
0.27486936 0.48879754 0.29367026
0.17423544 0.53429579 0.25443309
0.36631221 0.53786922 0.36971817
0.45347995 0.47179304 0.36813117
0.38044676 0.42120823 0.49482209
0.60076575 0.57652527 0.43069956
0.63700946 0.72665497 0.43244552
0.62999873 0.42325274 0.42569982
0.56548010 0.32154469 0.35523596
0.55986088 0.36801777 0.54943370
0.28742534 0.52191949 0.19586716
0.31484368 0.50922491 0.36454561
0.19872519 0.56021162 0.16020214
0.13887082 0.59534645 0.28137962
0.59703654 0.58444794 0.31993240
0.61946440 0.50157707 0.45347606
0.63263452 0.71582224 0.32181285
0.68452321 0.76804071 0.44801980
0.40103062 0.47508258 0.41139453
0.35153546 0.45864871 0.57954454
0.47146803 0.55350157 0.36841153
0.58482518 0.37161421 0.44431454
0.59539705 0.38679823 0.63715768
0.60017197 0.25940457 0.31785743
0.20930502 0.49719367 0.39391977
0.22875539 0.57663772 0.35962764
0.26190915 0.54202852 0.16508185
0.26772189 0.37266270 0.35243594
0.30459117 0.37659927 0.25986138
0.24610537 0.37854013 0.24193044
0.11615679 0.46077897 0.18665889
0.12713221 0.43683257 0.29891863
0.16507935 0.41478272 0.21310111
0.18021106 0.58322547 0.11696949
0.11048535 0.58306528 0.30746724
0.38267237 0.55802252 0.27989117
0.36518537 0.59683520 0.43070022
0.47955142 0.42189711 0.42272152
0.45770349 0.45590997 0.27338111
0.34922774 0.37177733 0.45379474
0.42016821 0.38667000 0.53326456
0.32000839 0.47516606 0.56855858
0.36749167 0.48903044 0.62338809
0.49940640 0.56812018 0.33085450
0.47774236 0.57641877 0.42938207
0.63512420 0.64150805 0.55014856
0.67345467 0.62132736 0.46475247
0.60979677 0.62684965 0.29786650
0.54364040 0.57275999 0.55365462
0.52794046 0.54375250 0.45280052
0.52903918 0.63186537 0.46824906
0.58858357 0.82754534 0.44768450
0.59139914 0.78263592 0.55002671
0.55726795 0.75298315 0.46189876
0.64064925 0.75329561 0.28391996
0.68489676 0.80306126 0.49261971
0.64165504 0.41856224 0.32894711
0.66931039 0.40327116 0.48054462
0.52345936 0.29023608 0.38821574
0.55702861 0.36507855 0.27581319
0.52305600 0.41741861 0.55711266
0.54290074 0.29860672 0.56217619
0.60190183 0.43552562 0.65235875
0.62247450 0.35761048 0.65053769
0.62479649 0.27054383 0.27386768
0.60973041 0.22182043 0.35909783
position of ions in cartesian coordinates (Angst):
6.62680470 10.51662940 5.03247525
8.18619390 7.91297660 4.29899445
4.27995660 9.09179660 3.55107795
19.18602870 12.80146300 7.15517880
16.41657030 11.67944980 7.26749250
17.68098660 15.54270280 7.15579845
8.24608080 9.77595080 4.40505390
5.22706320 10.68591580 3.81649635
10.98936630 10.75738440 5.54577255
13.60439850 9.43586080 5.52196755
11.41340280 8.42416460 7.42233135
18.02297250 11.53050540 6.46049340
19.11028380 14.53309940 6.48668280
18.89996190 8.46505480 6.38549730
16.96440300 6.43089380 5.32853940
16.79582640 7.36035540 8.24150550
8.62276020 10.43838980 2.93800740
9.44531040 10.18449820 5.46818415
5.96175570 11.20423240 2.40303210
4.16612460 11.90692900 4.22069430
17.91109620 11.68895880 4.79898600
18.58393200 10.03154140 6.80214090
18.97903560 14.31644480 4.82719275
20.53569630 15.36081420 6.72029700
12.03091860 9.50165160 6.17091795
10.54606380 9.17297420 8.69316810
14.14404090 11.07003140 5.52617295
17.54475540 7.43228420 6.66471810
17.86191150 7.73596460 9.55736520
18.00515910 5.18809140 4.76786145
6.27915060 9.94387340 5.90879655
6.86266170 11.53275440 5.39441460
7.85727450 10.84057040 2.47622775
8.03165670 7.45325400 5.28653910
9.13773510 7.53198540 3.89792070
7.38316110 7.57080260 3.62895660
3.48470370 9.21557940 2.79988335
3.81396630 8.73665140 4.48377945
4.95238050 8.29565440 3.19651665
5.40633180 11.66450940 1.75454235
3.31456050 11.66130560 4.61200860
11.48017110 11.16045040 4.19836755
10.95556110 11.93670400 6.46050330
14.38654260 8.43794220 6.34082280
13.73110470 9.11819940 4.10071665
10.47683220 7.43554660 6.80692110
12.60504630 7.73340000 7.99896840
9.60025170 9.50332120 8.52837870
11.02475010 9.78060880 9.35082135
14.98219200 11.36240360 4.96281750
14.33227080 11.52837540 6.44073105
19.05372600 12.83016100 8.25222840
20.20364010 12.42654720 6.97128705
18.29390310 12.53699300 4.46799750
16.30921200 11.45519980 8.30481930
15.83821380 10.87505000 6.79200780
15.87117540 12.63730740 7.02373590
17.65750710 16.55090680 6.71526750
17.74197420 15.65271840 8.25040065
16.71803850 15.05966300 6.92848140
19.21947750 15.06591220 4.25879940
20.54690280 16.06122520 7.38929565
19.24965120 8.37124480 4.93420665
20.07931170 8.06542320 7.20816930
15.70378080 5.80472160 5.82323610
16.71085830 7.30157100 4.13719785
15.69168000 8.34837220 8.35668990
16.28702220 5.97213440 8.43264285
18.05705490 8.71051240 9.78538125
18.67423500 7.15220960 9.75806535
18.74389470 5.41087660 4.10801520
18.29191230 4.43640860 5.38646745
--------------------------------------------------------------------------------------------------------
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 563005. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7973. 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 2386
Maximum index for augmentation-charges 1427 (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) : 0.1452959E+04 (-0.4425790E+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 = 15351.52783120
-Hartree energ DENC = -20864.61504377
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.70752945
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.04002166
eigenvalues EBANDS = -1104.47121754
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1452.95902987 eV
energy without entropy = 1452.99905152 energy(sigma->0) = 1452.97237042
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 426
total energy-change (2. order) :-0.1222561E+04 (-0.1146905E+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 = 15351.52783120
-Hartree energ DENC = -20864.61504377
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.70752945
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.06308728
eigenvalues EBANDS = -2327.13494672
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 230.39840962 eV
energy without entropy = 230.33532234 energy(sigma->0) = 230.37738053
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5905920E+03 (-0.5872032E+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 = 15351.52783120
-Hartree energ DENC = -20864.61504377
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.70752945
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03436253
eigenvalues EBANDS = -2917.69818891
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -360.19355732 eV
energy without entropy = -360.22791985 energy(sigma->0) = -360.20501149
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7230928E+02 (-0.7201423E+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 = 15351.52783120
-Hartree energ DENC = -20864.61504377
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.70752945
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04013730
eigenvalues EBANDS = -2990.01324259
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -432.50283623 eV
energy without entropy = -432.54297352 energy(sigma->0) = -432.51621533
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1645221E+01 (-0.1642434E+01)
number of electron 183.9999946 magnetization
augmentation part 8.2689700 magnetization
Broyden mixing:
rms(total) = 0.42711E+01 rms(broyden)= 0.42686E+01
rms(prec ) = 0.44302E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15351.52783120
-Hartree energ DENC = -20864.61504377
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.70752945
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04042976
eigenvalues EBANDS = -2991.65875593
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.14805711 eV
energy without entropy = -434.18848687 energy(sigma->0) = -434.16153369
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4576814E+02 (-0.1467560E+02)
number of electron 183.9999959 magnetization
augmentation part 6.3791181 magnetization
Broyden mixing:
rms(total) = 0.20853E+01 rms(broyden)= 0.20845E+01
rms(prec ) = 0.21236E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1554
1.1554
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15351.52783120
-Hartree energ DENC = -21292.38231949
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.86982706
PAW double counting = 10168.43856238 -10022.95197896
entropy T*S EENTRO = 0.05211284
eigenvalues EBANDS = -2538.17565822
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.37991759 eV
energy without entropy = -388.43203044 energy(sigma->0) = -388.39728854
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.3468744E+01 (-0.1279351E+01)
number of electron 183.9999960 magnetization
augmentation part 6.0946964 magnetization
Broyden mixing:
rms(total) = 0.10417E+01 rms(broyden)= 0.10415E+01
rms(prec ) = 0.10670E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2886
1.2886 1.2886
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15351.52783120
-Hartree energ DENC = -21436.30381919
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 458.03461727
PAW double counting = 15132.88818680 -14988.13444059
entropy T*S EENTRO = 0.03269917
eigenvalues EBANDS = -2398.19795435
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.91117409 eV
energy without entropy = -384.94387327 energy(sigma->0) = -384.92207382
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.1423405E+01 (-0.2679179E+00)
number of electron 183.9999959 magnetization
augmentation part 6.1872393 magnetization
Broyden mixing:
rms(total) = 0.43370E+00 rms(broyden)= 0.43363E+00
rms(prec ) = 0.45240E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4666
2.2562 1.0718 1.0718
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15351.52783120
-Hartree energ DENC = -21510.96397631
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.99785760
PAW double counting = 17396.52658014 -17251.99654368
entropy T*S EENTRO = 0.03121393
eigenvalues EBANDS = -2325.85243751
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48776904 eV
energy without entropy = -383.51898297 energy(sigma->0) = -383.49817369
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5559455E+00 (-0.9660224E-01)
number of electron 183.9999959 magnetization
augmentation part 6.1579970 magnetization
Broyden mixing:
rms(total) = 0.13887E+00 rms(broyden)= 0.13869E+00
rms(prec ) = 0.15925E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3136
2.2789 1.1262 0.9245 0.9245
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15351.52783120
-Hartree energ DENC = -21592.89916140
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.06869555
PAW double counting = 19087.84410372 -18943.61710978
entropy T*S EENTRO = 0.04454621
eigenvalues EBANDS = -2247.14243461
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.93182352 eV
energy without entropy = -382.97636973 energy(sigma->0) = -382.94667226
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.6581166E-01 (-0.3201222E-01)
number of electron 183.9999960 magnetization
augmentation part 6.1551134 magnetization
Broyden mixing:
rms(total) = 0.96874E-01 rms(broyden)= 0.96612E-01
rms(prec ) = 0.11387E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2358
2.2651 1.3396 1.0288 1.0288 0.5168
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15351.52783120
-Hartree energ DENC = -21610.83224528
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.51798666
PAW double counting = 19157.87352961 -19013.61790548
entropy T*S EENTRO = 0.05459100
eigenvalues EBANDS = -2229.63150517
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.86601186 eV
energy without entropy = -382.92060286 energy(sigma->0) = -382.88420886
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.3340924E-01 (-0.1163763E-01)
number of electron 183.9999959 magnetization
augmentation part 6.1463899 magnetization
Broyden mixing:
rms(total) = 0.87864E-01 rms(broyden)= 0.87652E-01
rms(prec ) = 0.10282E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0957
2.2770 1.3098 0.9753 0.9753 0.6365 0.4004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15351.52783120
-Hartree energ DENC = -21625.66684940
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.84176245
PAW double counting = 19185.00823157 -19040.71260772
entropy T*S EENTRO = 0.05088126
eigenvalues EBANDS = -2215.12355758
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.83260263 eV
energy without entropy = -382.88348389 energy(sigma->0) = -382.84956305
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1387936E-01 (-0.1646750E-02)
number of electron 183.9999959 magnetization
augmentation part 6.1463574 magnetization
Broyden mixing:
rms(total) = 0.53076E-01 rms(broyden)= 0.52926E-01
rms(prec ) = 0.68383E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1631
2.1244 1.8353 1.1562 1.1562 0.8549 0.6957 0.3187
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15351.52783120
-Hartree energ DENC = -21630.15751016
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.92128060
PAW double counting = 19188.94160580 -19044.63473702
entropy T*S EENTRO = 0.05190260
eigenvalues EBANDS = -2210.71080189
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.81872327 eV
energy without entropy = -382.87062587 energy(sigma->0) = -382.83602414
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.1894691E-01 (-0.3415466E-02)
number of electron 183.9999959 magnetization
augmentation part 6.1459884 magnetization
Broyden mixing:
rms(total) = 0.45237E-01 rms(broyden)= 0.45180E-01
rms(prec ) = 0.57376E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2354
2.5245 2.5245 1.0985 1.0985 0.8595 0.7266 0.7266 0.3242
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15351.52783120
-Hartree energ DENC = -21650.29328310
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.24210800
PAW double counting = 19174.59065882 -19030.22254073
entropy T*S EENTRO = 0.05048651
eigenvalues EBANDS = -2190.93674265
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.79977636 eV
energy without entropy = -382.85026287 energy(sigma->0) = -382.81660520
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.7715075E-02 (-0.3288955E-02)
number of electron 183.9999959 magnetization
augmentation part 6.1442808 magnetization
Broyden mixing:
rms(total) = 0.44546E-01 rms(broyden)= 0.44395E-01
rms(prec ) = 0.53488E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1521
2.5614 2.5614 1.1098 1.1098 0.9884 0.6486 0.6486 0.4351 0.3057
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15351.52783120
-Hartree energ DENC = -21668.03907935
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.50550632
PAW double counting = 19149.84694019 -19005.43784884
entropy T*S EENTRO = 0.05259344
eigenvalues EBANDS = -2173.48970984
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.79206129 eV
energy without entropy = -382.84465473 energy(sigma->0) = -382.80959243
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.1591138E-02 (-0.1277049E-02)
number of electron 183.9999959 magnetization
augmentation part 6.1432267 magnetization
Broyden mixing:
rms(total) = 0.21328E-01 rms(broyden)= 0.21251E-01
rms(prec ) = 0.29574E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1802
2.9120 2.6129 1.1017 1.1017 0.9994 0.9994 0.6960 0.6960 0.3149 0.3676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15351.52783120
-Hartree energ DENC = -21672.32737650
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.56888665
PAW double counting = 19149.03044838 -19004.61849839
entropy T*S EENTRO = 0.05115431
eigenvalues EBANDS = -2169.26462139
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.79047015 eV
energy without entropy = -382.84162446 energy(sigma->0) = -382.80752159
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.6488974E-02 (-0.6493417E-03)
number of electron 183.9999959 magnetization
augmentation part 6.1405706 magnetization
Broyden mixing:
rms(total) = 0.28823E-01 rms(broyden)= 0.28737E-01
rms(prec ) = 0.34384E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1761
3.2721 2.4976 1.1640 1.1640 1.0143 0.9788 0.9788 0.6007 0.6007 0.3183
0.3480
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15351.52783120
-Hartree energ DENC = -21683.35993402
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.69474912
PAW double counting = 19133.67078341 -18989.24708785
entropy T*S EENTRO = 0.04942027
eigenvalues EBANDS = -2158.37442685
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.79695912 eV
energy without entropy = -382.84637940 energy(sigma->0) = -382.81343255
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.6125099E-02 (-0.8289461E-03)
number of electron 183.9999959 magnetization
augmentation part 6.1405022 magnetization
Broyden mixing:
rms(total) = 0.19790E-01 rms(broyden)= 0.19674E-01
rms(prec ) = 0.23992E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2142
3.6508 2.4758 1.4573 1.4573 0.9311 0.9311 0.9297 0.9297 0.5700 0.5700
0.3228 0.3441
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15351.52783120
-Hartree energ DENC = -21689.90501960
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.75344238
PAW double counting = 19127.29623350 -18982.86888150
entropy T*S EENTRO = 0.05187049
eigenvalues EBANDS = -2151.90026628
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.80308422 eV
energy without entropy = -382.85495471 energy(sigma->0) = -382.82037439
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.8951429E-02 (-0.3028060E-03)
number of electron 183.9999959 magnetization
augmentation part 6.1400265 magnetization
Broyden mixing:
rms(total) = 0.77219E-02 rms(broyden)= 0.76933E-02
rms(prec ) = 0.10845E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3480
4.8459 2.4596 2.4596 0.9979 0.9979 1.0729 1.0729 0.9007 0.9007 0.5727
0.5727 0.3231 0.3472
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15351.52783120
-Hartree energ DENC = -21696.71658557
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.79176770
PAW double counting = 19117.46961864 -18973.03879900
entropy T*S EENTRO = 0.05039926
eigenvalues EBANDS = -2145.13797347
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.81203565 eV
energy without entropy = -382.86243491 energy(sigma->0) = -382.82883541
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1059537E-01 (-0.2410832E-03)
number of electron 183.9999959 magnetization
augmentation part 6.1401376 magnetization
Broyden mixing:
rms(total) = 0.48036E-02 rms(broyden)= 0.47834E-02
rms(prec ) = 0.62613E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4074
5.7151 2.6334 2.3221 1.2696 1.2696 0.9860 0.9860 1.0525 0.8338 0.8338
0.5656 0.5656 0.3232 0.3468
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15351.52783120
-Hartree energ DENC = -21703.67142967
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.82290941
PAW double counting = 19111.71951421 -18967.28743574
entropy T*S EENTRO = 0.05074254
eigenvalues EBANDS = -2138.22646857
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.82263102 eV
energy without entropy = -382.87337356 energy(sigma->0) = -382.83954520
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.6769236E-02 (-0.8962788E-04)
number of electron 183.9999959 magnetization
augmentation part 6.1403449 magnetization
Broyden mixing:
rms(total) = 0.44166E-02 rms(broyden)= 0.44136E-02
rms(prec ) = 0.52499E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3750
5.8722 2.6034 2.4341 1.3168 1.3168 1.0194 0.9123 0.9123 0.8604 0.8604
0.7076 0.5700 0.5700 0.3232 0.3469
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15351.52783120
-Hartree energ DENC = -21705.67475319
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.82187022
PAW double counting = 19110.49026549 -18966.05619880
entropy T*S EENTRO = 0.05064394
eigenvalues EBANDS = -2136.23076471
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.82940026 eV
energy without entropy = -382.88004419 energy(sigma->0) = -382.84628157
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.2959514E-02 (-0.1292540E-04)
number of electron 183.9999959 magnetization
augmentation part 6.1401504 magnetization
Broyden mixing:
rms(total) = 0.33351E-02 rms(broyden)= 0.33290E-02
rms(prec ) = 0.41101E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4807
6.6345 3.0072 2.3818 1.5196 1.5196 1.2599 0.9753 0.9753 1.0046 1.0046
0.8000 0.8000 0.5696 0.5696 0.3233 0.3468
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15351.52783120
-Hartree energ DENC = -21706.10737224
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.82045995
PAW double counting = 19114.57732829 -18970.14383890
entropy T*S EENTRO = 0.05085458
eigenvalues EBANDS = -2135.79932824
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.83235977 eV
energy without entropy = -382.88321435 energy(sigma->0) = -382.84931130
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.6362766E-02 (-0.4116704E-04)
number of electron 183.9999959 magnetization
augmentation part 6.1398632 magnetization
Broyden mixing:
rms(total) = 0.20514E-02 rms(broyden)= 0.20453E-02
rms(prec ) = 0.24911E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5267
7.1013 3.4140 2.2883 2.2883 1.3078 1.3078 0.9469 0.9469 0.9985 0.9985
0.8864 0.8864 0.7726 0.5696 0.5696 0.3233 0.3468
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15351.52783120
-Hartree energ DENC = -21707.01582652
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.81067722
PAW double counting = 19120.83539047 -18976.40166499
entropy T*S EENTRO = 0.05059117
eigenvalues EBANDS = -2134.88742668
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.83872254 eV
energy without entropy = -382.88931371 energy(sigma->0) = -382.85558626
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.2400719E-02 (-0.1190350E-04)
number of electron 183.9999959 magnetization
augmentation part 6.1399107 magnetization
Broyden mixing:
rms(total) = 0.11125E-02 rms(broyden)= 0.11101E-02
rms(prec ) = 0.14028E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5761
7.5141 3.9547 2.3879 2.3879 1.3649 1.3649 0.9930 0.9930 1.0619 1.0619
0.9393 0.8843 0.8843 0.7681 0.5697 0.5697 0.3233 0.3468
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15351.52783120
-Hartree energ DENC = -21707.24780924
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.80560022
PAW double counting = 19122.56697065 -18978.13293768
entropy T*S EENTRO = 0.05068153
eigenvalues EBANDS = -2134.65316553
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.84112325 eV
energy without entropy = -382.89180479 energy(sigma->0) = -382.85801710
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.1609290E-02 (-0.7387260E-05)
number of electron 183.9999959 magnetization
augmentation part 6.1398829 magnetization
Broyden mixing:
rms(total) = 0.73140E-03 rms(broyden)= 0.73092E-03
rms(prec ) = 0.90089E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5896
7.6984 4.1963 2.4601 2.4601 1.5549 1.5549 0.9971 0.9971 1.0530 1.0336
1.0336 0.9220 0.9220 0.7547 0.7547 0.5697 0.5697 0.3233 0.3468
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15351.52783120
-Hartree energ DENC = -21707.38472822
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.80211081
PAW double counting = 19122.58612824 -18978.15225580
entropy T*S EENTRO = 0.05070433
eigenvalues EBANDS = -2134.51422870
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.84273255 eV
energy without entropy = -382.89343687 energy(sigma->0) = -382.85963399
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 246
total energy-change (2. order) :-0.5759274E-03 (-0.1837832E-05)
number of electron 183.9999959 magnetization
augmentation part 6.1398472 magnetization
Broyden mixing:
rms(total) = 0.60926E-03 rms(broyden)= 0.60892E-03
rms(prec ) = 0.74099E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6328
7.9830 4.5971 2.5640 2.5640 1.7105 1.7105 1.0201 1.0201 1.1155 1.0750
1.0750 0.9804 0.9804 0.8460 0.8460 0.7596 0.5697 0.5697 0.3233 0.3468
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15351.52783120
-Hartree energ DENC = -21707.45748196
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.80191299
PAW double counting = 19121.63697242 -18977.20319978
entropy T*S EENTRO = 0.05071975
eigenvalues EBANDS = -2134.44176869
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.84330847 eV
energy without entropy = -382.89402822 energy(sigma->0) = -382.86021506
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.4410714E-03 (-0.1399648E-05)
number of electron 183.9999959 magnetization
augmentation part 6.1398626 magnetization
Broyden mixing:
rms(total) = 0.41351E-03 rms(broyden)= 0.41323E-03
rms(prec ) = 0.50038E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6533
8.1446 5.0427 2.5663 2.5663 1.8298 1.8298 1.0111 1.0111 1.2152 1.2152
1.1832 0.9414 0.9414 0.9014 0.9014 0.8045 0.8045 0.5697 0.5697 0.3233
0.3468
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15351.52783120
-Hartree energ DENC = -21707.50213304
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.80132804
PAW double counting = 19121.11617219 -18976.68238608
entropy T*S EENTRO = 0.05070976
eigenvalues EBANDS = -2134.39697721
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.84374954 eV
energy without entropy = -382.89445930 energy(sigma->0) = -382.86065280
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1823595E-03 (-0.7340025E-06)
number of electron 183.9999959 magnetization
augmentation part 6.1398593 magnetization
Broyden mixing:
rms(total) = 0.24054E-03 rms(broyden)= 0.23979E-03
rms(prec ) = 0.29707E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6828
8.3625 5.4300 2.9115 2.5713 1.9428 1.5118 1.5118 1.0326 1.0326 1.1622
1.1622 1.1061 1.1061 0.9441 0.9441 0.5697 0.5697 0.8577 0.8577 0.7646
0.3233 0.3468
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15351.52783120
-Hartree energ DENC = -21707.53423308
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.80165888
PAW double counting = 19121.23626418 -18976.80253858
entropy T*S EENTRO = 0.05068661
eigenvalues EBANDS = -2134.36530671
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.84393190 eV
energy without entropy = -382.89461851 energy(sigma->0) = -382.86082744
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.1150108E-03 (-0.3967993E-06)
number of electron 183.9999959 magnetization
augmentation part 6.1398410 magnetization
Broyden mixing:
rms(total) = 0.16099E-03 rms(broyden)= 0.16086E-03
rms(prec ) = 0.20145E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6962
8.5165 5.7117 3.1237 2.4433 1.6189 1.6189 1.7654 1.6724 1.0179 1.0179
1.2151 1.2151 0.9481 0.9481 0.9459 0.9459 0.5697 0.5697 0.8512 0.8512
0.7759 0.3468 0.3233
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15351.52783120
-Hartree energ DENC = -21707.54964369
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.80171019
PAW double counting = 19121.04691266 -18976.61319150
entropy T*S EENTRO = 0.05069706
eigenvalues EBANDS = -2134.35006843
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.84404691 eV
energy without entropy = -382.89474398 energy(sigma->0) = -382.86094594
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.5350920E-04 (-0.2467272E-06)
number of electron 183.9999959 magnetization
augmentation part 6.1398351 magnetization
Broyden mixing:
rms(total) = 0.16895E-03 rms(broyden)= 0.16865E-03
rms(prec ) = 0.19384E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7113
8.5990 5.9671 3.4587 2.3894 2.3894 1.3837 1.3837 1.5765 1.5765 1.0339
1.0339 0.3233 0.3468 0.5697 0.5697 1.0956 1.0956 0.9757 0.9757 0.9019
0.9019 0.9147 0.8048 0.8048
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15351.52783120
-Hartree energ DENC = -21707.56000517
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.80173648
PAW double counting = 19121.05731896 -18976.62357496
entropy T*S EENTRO = 0.05068664
eigenvalues EBANDS = -2134.33979917
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.84410042 eV
energy without entropy = -382.89478707 energy(sigma->0) = -382.86099597
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.3725397E-04 (-0.1393934E-06)
number of electron 183.9999959 magnetization
augmentation part 6.1398446 magnetization
Broyden mixing:
rms(total) = 0.13099E-03 rms(broyden)= 0.13095E-03
rms(prec ) = 0.14989E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7487
8.6827 6.2154 3.7540 2.4930 2.4930 1.6153 1.6153 1.6697 1.6697 1.0248
1.0248 1.1809 1.1809 0.3233 0.3468 0.5697 0.5697 0.9710 0.9710 1.0682
0.9262 0.9262 0.8252 0.8252 0.7742
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15351.52783120
-Hartree energ DENC = -21707.57049391
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.80173175
PAW double counting = 19120.85327909 -18976.41953458
entropy T*S EENTRO = 0.05068705
eigenvalues EBANDS = -2134.32934387
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.84413768 eV
energy without entropy = -382.89482473 energy(sigma->0) = -382.86103336
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.2406030E-04 (-0.1415023E-06)
number of electron 183.9999959 magnetization
augmentation part 6.1398557 magnetization
Broyden mixing:
rms(total) = 0.15504E-03 rms(broyden)= 0.15497E-03
rms(prec ) = 0.16387E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7622
8.7184 6.5949 4.3187 2.8127 2.4789 1.8115 1.8115 1.2870 1.2870 1.0271
1.0271 1.1680 1.1680 1.2222 0.3233 0.3468 0.5697 0.5697 0.9619 0.9619
0.9929 0.9929 0.8816 0.8816 0.8009 0.8009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15351.52783120
-Hartree energ DENC = -21707.57633685
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.80166730
PAW double counting = 19120.89071366 -18976.45695849
entropy T*S EENTRO = 0.05068906
eigenvalues EBANDS = -2134.32347321
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.84416174 eV
energy without entropy = -382.89485080 energy(sigma->0) = -382.86105809
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.8867533E-05 (-0.5496577E-07)
number of electron 183.9999959 magnetization
augmentation part 6.1398557 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15351.52783120
-Hartree energ DENC = -21707.57826047
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.80168365
PAW double counting = 19121.01012792 -18976.57636345
entropy T*S EENTRO = 0.05069097
eigenvalues EBANDS = -2134.32158602
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.84417061 eV
energy without entropy = -382.89486157 energy(sigma->0) = -382.86106759
--------------------------------------------------------------------------------------------------------
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 -57.5593 2 -57.4042 3 -57.9489 4 -57.5994 5 -57.5856
6 -58.0301 7 -93.0434 8 -93.5005 9 -93.0060 10 -92.6733
11 -92.7372 12 -93.1510 13 -93.5853 14 -93.1542 15 -92.8232
16 -92.7842 17 -79.3387 18 -79.6813 19 -80.4141 20 -80.2259
21 -79.5780 22 -79.8425 23 -80.5000 24 -80.3088 25 -71.9591
26 -72.1729 27 -72.2481 28 -71.9436 29 -72.1750 30 -72.2940
31 -41.6801 32 -41.5858 33 -43.3849 34 -41.2007 35 -41.1570
36 -41.2652 37 -41.7459 38 -41.7821 39 -41.7131 40 -44.7403
41 -44.6748 42 -39.6632 43 -39.6888 44 -39.7363 45 -39.8119
46 -39.6565 47 -39.7436 48 -42.9144 49 -42.9342 50 -42.5904
51 -42.7826 52 -41.7631 53 -41.7027 54 -43.5100 55 -41.8414
56 -41.6341 57 -41.5256 58 -41.8245 59 -41.8469 60 -41.7947
61 -44.8136 62 -44.7546 63 -39.9360 64 -39.8366 65 -39.8347
66 -39.7772 67 -39.7597 68 -39.8091 69 -42.8830 70 -42.8799
71 -43.0461 72 -43.0686
E-fermi : -5.1858 XC(G=0): -1.0188 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0633 2.00000
2 -24.9910 2.00000
3 -24.5256 2.00000
4 -24.4332 2.00000
5 -24.1795 2.00000
6 -24.0370 2.00000
7 -23.6602 2.00000
8 -23.5042 2.00000
9 -20.5937 2.00000
10 -20.5355 2.00000
11 -20.3423 2.00000
12 -20.3071 2.00000
13 -19.5837 2.00000
14 -19.5750 2.00000
15 -17.3786 2.00000
16 -17.2067 2.00000
17 -16.9983 2.00000
18 -16.6796 2.00000
19 -16.5279 2.00000
20 -16.2562 2.00000
21 -13.7409 2.00000
22 -13.5793 2.00000
23 -13.3963 2.00000
24 -13.2183 2.00000
25 -12.8514 2.00000
26 -12.7658 2.00000
27 -12.5701 2.00000
28 -12.4973 2.00000
29 -12.2851 2.00000
30 -12.1244 2.00000
31 -11.7114 2.00000
32 -11.6030 2.00000
33 -11.4576 2.00000
34 -11.3297 2.00000
35 -11.2820 2.00000
36 -10.9011 2.00000
37 -10.6033 2.00000
38 -10.5469 2.00000
39 -10.2686 2.00000
40 -10.1672 2.00000
41 -10.1182 2.00000
42 -9.9069 2.00000
43 -9.8736 2.00000
44 -9.7666 2.00000
45 -9.7206 2.00000
46 -9.7020 2.00000
47 -9.6745 2.00000
48 -9.5378 2.00000
49 -9.4712 2.00000
50 -9.4202 2.00000
51 -9.3574 2.00000
52 -9.2639 2.00000
53 -9.1596 2.00000
54 -9.0813 2.00000
55 -9.0679 2.00000
56 -8.9162 2.00000
57 -8.8467 2.00000
58 -8.7016 2.00000
59 -8.6506 2.00000
60 -8.6203 2.00000
61 -8.5221 2.00000
62 -8.4489 2.00000
63 -8.1960 2.00000
64 -8.1719 2.00000
65 -8.1289 2.00000
66 -8.0374 2.00000
67 -7.9043 2.00000
68 -7.8959 2.00000
69 -7.8327 2.00000
70 -7.7686 2.00000
71 -7.5777 2.00000
72 -7.4571 2.00000
73 -7.4325 2.00000
74 -7.3328 2.00000
75 -7.2186 2.00000
76 -7.1231 2.00000
77 -7.0217 2.00000
78 -6.9950 2.00000
79 -6.8878 2.00000
80 -6.8442 2.00000
81 -6.8145 2.00000
82 -6.7180 2.00000
83 -6.6883 2.00000
84 -6.5277 2.00000
85 -6.1722 2.00000
86 -6.0758 2.00000
87 -5.9125 2.00000
88 -5.8597 2.00002
89 -5.3989 2.06136
90 -5.3771 2.04004
91 -5.3646 2.02072
92 -5.3146 1.87786
93 -0.8344 -0.00000
94 -0.7469 -0.00000
95 -0.4081 -0.00000
96 -0.2800 -0.00000
97 -0.1839 -0.00000
98 -0.1020 -0.00000
99 -0.0304 -0.00000
100 0.0137 -0.00000
101 0.1653 0.00000
102 0.2546 0.00000
103 0.2766 0.00000
104 0.3526 0.00000
105 0.3873 0.00000
106 0.4214 0.00000
107 0.5227 0.00000
108 0.5648 0.00000
109 0.5897 0.00000
110 0.6282 0.00000
111 0.6766 0.00000
112 0.6790 0.00000
113 0.7039 0.00000
114 0.7204 0.00000
115 0.7564 0.00000
116 0.8051 0.00000
117 0.8139 0.00000
118 0.8372 0.00000
119 0.8563 0.00000
120 0.8780 0.00000
121 0.9109 0.00000
122 0.9314 0.00000
123 0.9683 0.00000
124 1.0626 0.00000
125 1.0791 0.00000
126 1.0887 0.00000
127 1.1168 0.00000
128 1.1400 0.00000
129 1.1471 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
10.178 13.534 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.534 17.996 0.002 0.004 -0.001 -0.006 -0.014 0.005
0.001 0.002 -4.315 0.001 -0.003 8.444 -0.003 0.005
0.003 0.004 0.001 -4.312 0.001 -0.003 8.439 -0.002
-0.001 -0.001 -0.003 0.001 -4.309 0.005 -0.002 8.432
-0.004 -0.006 8.444 -0.003 0.005 -18.658 0.005 -0.009
-0.010 -0.014 -0.003 8.439 -0.002 0.005 -18.649 0.003
0.004 0.005 0.005 -0.002 8.432 -0.009 0.003 -18.636
total augmentation occupancy for first ion, spin component: 1
7.241 -3.067 0.101 0.203 -0.040 0.015 0.032 -0.007
-3.067 1.326 -0.076 -0.160 0.038 -0.008 -0.018 0.004
0.101 -0.076 1.591 -0.001 -0.004 0.137 -0.003 0.006
0.203 -0.160 -0.001 1.586 0.001 -0.003 0.131 -0.002
-0.040 0.038 -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
-0.007 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 4849.13352 4650.68959 5851.69207 720.54313 -474.13239 1209.20577
Hartree 6785.34845 6788.13282 8134.10070 626.68915 -403.58635 1172.75730
E(xc) -724.23989 -724.70000 -724.51891 0.29029 -0.31374 0.11043
Local -13622.21990-13429.35104-15957.81676 -1341.01938 856.01855 -2385.07855
n-local -63.58413 -61.93330 -63.44926 -1.28288 0.05173 -3.72547
augment 10.71877 10.13738 10.02262 -0.27767 1.40810 0.09022
Kinetic 2747.43135 2743.89958 2727.89215 -3.93030 21.39587 7.02436
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.6490844 -10.3622143 -9.3146255 1.0123477 0.8417570 0.3840584
in kB -0.8276286 -1.8446783 -1.6581869 0.1802178 0.1498493 0.0683700
external PRESSURE = -1.4434979 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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0.636E+02 0.184E+03 0.284E+02 -.633E+02 -.181E+03 -.281E+02 -.299E+00 -.304E+01 -.260E+00 0.579E-04 -.324E-04 0.227E-04
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0.881E+02 -.192E+02 -.269E+02 -.950E+02 0.215E+02 0.258E+02 0.678E+01 -.227E+01 0.113E+01 0.168E-04 0.610E-06 0.147E-05
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0.140E+02 -.551E+01 -.868E+02 -.143E+02 0.425E+01 0.937E+02 0.709E+00 0.132E+01 -.569E+01 0.563E-05 0.112E-04 -.650E-06
0.273E+02 0.262E+02 -.156E+01 -.300E+02 -.303E+02 -.680E+00 0.285E+01 0.403E+01 0.230E+01 0.370E-04 0.576E-05 0.203E-04
0.385E+02 -.694E+02 -.101E+02 -.404E+02 0.730E+02 0.937E+01 0.238E+01 -.420E+01 0.105E+01 0.212E-04 -.140E-04 0.211E-04
0.103E+02 -.829E+02 0.141E+02 -.105E+02 0.879E+02 -.163E+02 0.174E+00 -.494E+01 0.214E+01 -.648E-06 0.422E-05 0.127E-05
0.315E+01 -.367E+02 -.737E+02 -.292E+01 0.373E+02 0.790E+02 -.226E+00 -.554E+00 -.532E+01 0.382E-05 -.164E-04 0.806E-04
0.611E+02 -.171E+02 -.164E+00 -.658E+02 0.148E+02 -.934E+00 0.474E+01 0.231E+01 0.110E+01 -.372E-04 -.421E-04 0.517E-05
-.367E+02 -.897E+02 0.871E+02 0.387E+02 0.959E+02 -.921E+02 -.204E+01 -.627E+01 0.502E+01 0.194E-05 -.195E-05 -.492E-04
-.386E+02 -.908E+02 -.711E+02 0.389E+02 0.969E+02 0.768E+02 -.345E+00 -.606E+01 -.569E+01 -.232E-04 0.985E-04 0.147E-03
-.493E+02 0.155E+02 0.521E+02 0.500E+02 -.157E+02 -.551E+02 -.736E+00 0.140E+00 0.298E+01 -.511E-05 -.952E-05 0.132E-04
-.738E+02 0.260E+02 -.192E+02 0.763E+02 -.268E+02 0.209E+02 -.243E+01 0.824E+00 -.171E+01 -.201E-04 -.190E-04 -.179E-04
0.355E+02 0.474E+02 0.143E+01 -.381E+02 -.487E+02 -.440E+00 0.264E+01 0.130E+01 -.979E+00 0.165E-04 0.104E-04 0.517E-05
0.469E+01 0.337E+01 0.548E+02 -.521E+01 -.166E+01 -.571E+02 0.552E+00 -.178E+01 0.244E+01 0.171E-04 -.613E-05 0.291E-04
0.309E+02 -.169E+00 -.325E+02 -.333E+02 0.226E+01 0.327E+02 0.234E+01 -.204E+01 -.241E+00 0.247E-04 -.161E-04 -.208E-04
0.158E+02 0.599E+02 -.262E+02 -.169E+02 -.628E+02 0.267E+02 0.109E+01 0.287E+01 -.432E+00 0.210E-04 0.182E-04 -.444E-04
-.309E+02 -.570E+02 -.567E+02 0.321E+02 0.637E+02 0.584E+02 -.129E+01 -.680E+01 -.168E+01 -.354E-05 -.104E-04 -.285E-04
-.776E+02 0.579E+02 -.457E+02 0.831E+02 -.619E+02 0.471E+02 -.561E+01 0.411E+01 -.148E+01 -.667E-05 0.824E-05 -.445E-04
-.720E+02 0.124E+02 0.654E+02 0.773E+02 -.108E+02 -.703E+02 -.519E+01 -.155E+01 0.479E+01 -.217E-04 0.294E-04 0.408E-04
-.366E+02 0.844E+02 -.329E+02 0.386E+02 -.899E+02 0.373E+02 -.197E+01 0.542E+01 -.436E+01 -.165E-04 0.612E-04 0.229E-06
-----------------------------------------------------------------------------------------------
0.344E+02 -.585E+02 -.312E+02 -.249E-12 -.256E-12 0.355E-13 -.344E+02 0.585E+02 0.312E+02 0.152E-04 -.205E-02 0.100E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.62680 10.51663 5.03248 0.027824 -0.019931 -0.026450
8.18619 7.91298 4.29899 0.011180 -0.015515 0.011304
4.27996 9.09180 3.55108 0.007853 -0.004498 -0.011773
19.18603 12.80146 7.15518 0.333135 0.195890 0.088488
16.41657 11.67945 7.26749 -1.469376 0.527478 -0.808064
17.68099 15.54270 7.15580 -0.005621 -0.030820 0.015760
8.24608 9.77595 4.40505 -0.009122 0.033039 0.007882
5.22706 10.68592 3.81650 0.003845 -0.010266 0.014728
10.98937 10.75738 5.54577 0.025603 0.169619 -0.097974
13.60440 9.43586 5.52197 0.621207 -0.032466 0.066620
11.41340 8.42416 7.42233 0.156237 -0.221824 -0.247527
18.02297 11.53051 6.46049 0.907906 0.194360 -0.536171
19.11028 14.53310 6.48668 -0.043820 -0.016257 -0.084785
18.89996 8.46505 6.38550 0.136205 0.239310 0.065332
16.96440 6.43089 5.32854 -0.194722 0.372632 0.081669
16.79583 7.36036 8.24151 0.221429 0.012610 0.473257
8.62276 10.43839 2.93801 -0.003604 -0.015721 -0.010116
9.44531 10.18450 5.46818 -0.080365 -0.038873 0.010356
5.96176 11.20423 2.40303 0.011088 0.006653 0.001935
4.16612 11.90693 4.22069 -0.002489 0.010096 0.006056
17.91110 11.68896 4.79899 -0.017534 0.174642 0.389839
18.58393 10.03154 6.80214 0.160081 -0.373877 -0.020219
18.97904 14.31644 4.82719 0.028539 0.019898 0.032623
20.53570 15.36081 6.72030 0.049793 0.028030 -0.008944
12.03092 9.50165 6.17092 -0.842137 -0.230385 0.336845
10.54606 9.17297 8.69317 -0.086024 0.065621 0.126299
14.14404 11.07003 5.52617 1.273623 1.302003 0.142945
17.54476 7.43228 6.66472 -0.098440 -0.228192 -0.349677
17.86191 7.73596 9.55737 -0.035194 -0.026647 -0.124772
18.00516 5.18809 4.76786 0.064229 -0.106686 -0.058083
6.27915 9.94387 5.90880 -0.009519 -0.004611 0.013581
6.86266 11.53275 5.39441 0.004628 0.014837 0.002902
7.85727 10.84057 2.47623 0.000530 -0.000904 -0.001000
8.03166 7.45325 5.28654 -0.004271 -0.006052 0.004725
9.13774 7.53199 3.89792 -0.001098 -0.003187 -0.000476
7.38316 7.57080 3.62896 -0.008260 0.001964 -0.006627
3.48470 9.21558 2.79988 0.000002 0.002637 0.001587
3.81397 8.73665 4.48378 -0.001662 0.005394 -0.000445
4.95238 8.29565 3.19652 -0.009346 0.001066 0.002704
5.40633 11.66451 1.75454 -0.010842 0.007872 -0.007979
3.31456 11.66131 4.61201 -0.006819 -0.011988 0.005771
11.48017 11.16045 4.19837 -0.043956 -0.024119 0.005696
10.95556 11.93670 6.46050 0.006864 -0.026935 0.011518
14.38654 8.43794 6.34082 -0.088452 0.139362 -0.146259
13.73110 9.11820 4.10072 -0.102270 -0.399583 -0.550037
10.47683 7.43555 6.80692 0.016261 0.036199 0.034679
12.60505 7.73340 7.99897 -0.042340 0.038495 -0.008500
9.60025 9.50332 8.52838 -0.090418 0.021534 -0.013668
11.02475 9.78061 9.35082 0.037063 0.052568 0.074908
14.98219 11.36240 4.96282 -1.024500 -0.528920 0.134948
14.33227 11.52838 6.44073 -0.782219 -0.388070 -0.669208
19.05373 12.83016 8.25223 0.014451 -0.014173 -0.065232
20.20364 12.42655 6.97129 0.210197 0.055486 0.004360
18.29390 12.53699 4.46800 -0.142335 -0.208546 0.112094
16.30921 11.45520 8.30482 0.336355 0.064389 1.195998
15.83821 10.87505 6.79201 0.117659 -0.060476 0.058334
15.87118 12.63731 7.02374 0.529337 -0.595805 0.289984
17.65751 16.55091 6.71527 0.005803 0.011143 -0.007182
17.74197 15.65272 8.25040 0.000266 0.004682 -0.010774
16.71804 15.05966 6.92848 0.018810 0.009536 0.001482
19.21948 15.06591 4.25880 -0.007885 -0.020846 0.008427
20.54690 16.06123 7.38930 0.002683 0.023367 0.013444
19.24965 8.37124 4.93421 -0.019018 -0.011332 0.012100
20.07931 8.06542 7.20817 -0.011468 0.007259 -0.012857
15.70378 5.80472 5.82324 0.035949 -0.011481 0.006772
16.71086 7.30157 4.13720 0.032032 -0.067265 0.090897
15.69168 8.34837 8.35669 -0.059229 0.049377 0.026188
16.28702 5.97213 8.43264 -0.017230 -0.011782 -0.026175
18.05705 8.71051 9.78538 -0.021185 -0.118619 -0.030452
18.67424 7.15221 9.75807 -0.100126 0.079449 -0.032036
18.74389 5.41088 4.10802 0.053858 0.016654 -0.064782
18.29191 4.43641 5.38647 0.030370 -0.108495 0.053208
-----------------------------------------------------------------------------------
total drift: 0.041498 -0.037581 0.018412
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -382.8441706054 eV
energy without entropy= -382.8948615742 energy(sigma->0) = -382.86106759
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.492 0.013 2.176
2 0.672 1.505 0.017 2.194
3 0.672 1.504 0.017 2.192
4 0.673 1.503 0.013 2.190
5 0.679 1.536 0.018 2.233
6 0.671 1.504 0.017 2.192
7 0.667 0.959 0.333 1.959
8 0.672 0.958 0.318 1.948
9 0.678 0.962 0.268 1.907
10 0.684 1.011 0.254 1.950
11 0.679 0.984 0.237 1.900
12 0.669 0.984 0.351 2.004
13 0.672 0.959 0.318 1.949
14 0.674 0.965 0.274 1.913
15 0.679 0.979 0.236 1.894
16 0.680 0.980 0.237 1.898
17 1.244 2.950 0.010 4.204
18 1.236 2.972 0.005 4.212
19 1.242 2.954 0.010 4.205
20 1.245 2.945 0.010 4.200
21 1.244 2.937 0.010 4.191
22 1.234 2.980 0.005 4.218
23 1.242 2.951 0.010 4.203
24 1.245 2.945 0.010 4.201
25 0.974 2.210 0.006 3.190
26 0.963 2.243 0.014 3.221
27 0.977 2.198 0.014 3.190
28 0.975 2.199 0.006 3.180
29 0.961 2.231 0.014 3.206
30 0.964 2.241 0.014 3.219
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 0.154
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 0.150
45 0.155 0.001 0.000 0.156
46 0.152 0.001 0.000 0.152
47 0.151 0.001 0.000 0.152
48 0.161 0.004 0.000 0.166
49 0.162 0.004 0.000 0.166
50 0.153 0.003 0.000 0.156
51 0.157 0.004 0.000 0.161
52 0.159 0.002 0.000 0.161
53 0.159 0.002 0.000 0.162
54 0.146 0.006 0.000 0.152
55 0.168 0.002 0.000 0.170
56 0.162 0.002 0.000 0.165
57 0.157 0.002 0.000 0.159
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.163
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 0.151 0.001 0.000 0.152
66 0.151 0.001 0.000 0.151
67 0.153 0.001 0.000 0.153
68 0.152 0.001 0.000 0.153
69 0.160 0.004 0.000 0.164
70 0.160 0.004 0.000 0.165
71 0.161 0.004 0.000 0.166
72 0.162 0.004 0.000 0.166
--------------------------------------------------
tot 33.12 55.85 3.07 92.04
total amount of memory used by VASP MPI-rank0 563005. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7973. 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): 717.721
User time (sec): 646.942
System time (sec): 70.779
Elapsed time (sec): 720.602
Maximum memory used (kb): 1311440.
Average memory used (kb): N/A
Minor page faults: 386367
Major page faults: 0
Voluntary context switches: 12976