iterations/neb0_image07_iter70_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 2024.09.29 13:09:16
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 0.337- 31 1.10 32 1.10 8 1.84 7 1.86
2 0.274 0.395 0.290- 34 1.10 36 1.10 35 1.10 7 1.86
3 0.144 0.455 0.239- 37 1.10 39 1.10 38 1.10 8 1.87
4 0.653 0.646 0.476- 53 1.09 52 1.10 13 1.87 12 1.90
5 0.564 0.582 0.522- 55 1.07 57 1.07 56 1.11 12 1.87
6 0.590 0.775 0.474- 60 1.10 59 1.10 58 1.10 13 1.89
7 0.274 0.488 0.295- 18 1.65 17 1.65 2 1.86 1 1.86
8 0.175 0.535 0.257- 20 1.67 19 1.68 1 1.84 3 1.87
9 0.362 0.536 0.370- 42 1.49 43 1.49 18 1.64 25 1.75
10 0.444 0.469 0.343- 44 1.47 45 1.50 27 1.73 25 1.76
11 0.380 0.417 0.495- 46 1.47 47 1.48 26 1.73 25 1.74
12 0.612 0.578 0.442- 22 1.65 21 1.67 5 1.87 4 1.90
13 0.640 0.730 0.428- 24 1.65 23 1.67 4 1.87 6 1.89
14 0.632 0.422 0.425- 64 1.47 63 1.50 22 1.63 28 1.75
15 0.564 0.323 0.354- 65 1.50 66 1.50 30 1.73 28 1.74
16 0.560 0.368 0.549- 67 1.48 68 1.50 29 1.72 28 1.79
17 0.288 0.518 0.196- 33 0.98 7 1.65
18 0.310 0.513 0.371- 9 1.64 7 1.65
19 0.200 0.562 0.163- 40 0.97 8 1.68
20 0.139 0.595 0.286- 41 0.97 8 1.67
21 0.590 0.589 0.341- 54 0.98 12 1.67
22 0.630 0.501 0.451- 14 1.63 12 1.65
23 0.633 0.717 0.320- 61 0.97 13 1.67
24 0.684 0.779 0.440- 62 0.97 13 1.65
25 0.394 0.467 0.404- 11 1.74 9 1.75 10 1.76
26 0.353 0.458 0.581- 49 1.02 48 1.02 11 1.73
27 0.448 0.553 0.317- 51 1.00 50 1.01 10 1.73
28 0.584 0.373 0.441- 15 1.74 14 1.75 16 1.79
29 0.596 0.386 0.635- 70 1.00 69 1.00 16 1.72
30 0.598 0.260 0.314- 72 1.02 71 1.02 15 1.73
31 0.211 0.497 0.396- 1 1.10
32 0.231 0.576 0.361- 1 1.10
33 0.264 0.542 0.166- 17 0.98
34 0.269 0.372 0.356- 2 1.10
35 0.306 0.376 0.263- 2 1.10
36 0.248 0.378 0.245- 2 1.10
37 0.118 0.461 0.189- 3 1.10
38 0.129 0.437 0.301- 3 1.10
39 0.166 0.414 0.216- 3 1.10
40 0.181 0.584 0.120- 19 0.97
41 0.111 0.581 0.312- 20 0.97
42 0.375 0.556 0.279- 9 1.49
43 0.368 0.593 0.432- 9 1.49
44 0.481 0.447 0.401- 10 1.47
45 0.447 0.426 0.261- 10 1.50
46 0.348 0.366 0.464- 11 1.47
47 0.421 0.387 0.534- 11 1.48
48 0.321 0.475 0.572- 26 1.02
49 0.369 0.488 0.625- 26 1.02
50 0.479 0.573 0.317- 27 1.01
51 0.429 0.587 0.346- 27 1.00
52 0.647 0.647 0.548- 4 1.10
53 0.689 0.637 0.470- 4 1.09
54 0.602 0.624 0.304- 21 0.98
55 0.572 0.596 0.589- 5 1.07
56 0.552 0.529 0.524- 5 1.11
57 0.537 0.612 0.496- 5 1.07
58 0.588 0.826 0.445- 6 1.10
59 0.591 0.783 0.547- 6 1.10
60 0.557 0.752 0.459- 6 1.10
61 0.639 0.754 0.279- 23 0.97
62 0.685 0.809 0.491- 24 0.97
63 0.640 0.417 0.326- 14 1.50
64 0.670 0.398 0.478- 14 1.47
65 0.522 0.291 0.386- 15 1.50
66 0.555 0.366 0.273- 15 1.50
67 0.523 0.417 0.560- 16 1.48
68 0.542 0.298 0.559- 16 1.50
69 0.600 0.434 0.652- 29 1.00
70 0.623 0.358 0.649- 29 1.00
71 0.623 0.271 0.270- 30 1.02
72 0.607 0.221 0.354- 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)
0.221351480 0.525755340 0.336771800
0.274296780 0.394930860 0.289948830
0.144174770 0.454537350 0.238756210
0.652903480 0.645833530 0.475753310
0.563736820 0.581905980 0.521796960
0.589655180 0.775371720 0.474270450
0.274049380 0.487898770 0.294640310
0.175098340 0.534653450 0.256819280
0.361989810 0.535644470 0.370424640
0.444020910 0.468633780 0.343404770
0.379688740 0.417496860 0.495180000
0.611817830 0.578203070 0.442106720
0.639893350 0.730269640 0.428411930
0.631687520 0.422060010 0.424543060
0.564164670 0.323485640 0.354251860
0.559768840 0.367979160 0.549365640
0.287919440 0.518276320 0.196064080
0.309539910 0.513190750 0.371334820
0.199722120 0.562033680 0.163199790
0.139405110 0.594670310 0.285903730
0.589516370 0.589130650 0.340881930
0.630294550 0.500927850 0.451286360
0.633148270 0.717155270 0.319546530
0.683935420 0.779027230 0.439832910
0.393811390 0.466616760 0.403667840
0.352625580 0.458279160 0.580956850
0.448273660 0.552802320 0.317489060
0.583760820 0.373402500 0.440681320
0.595787290 0.386156450 0.635259840
0.597908300 0.259798660 0.314438970
0.210665590 0.497280000 0.395912100
0.230735160 0.576085640 0.360631140
0.263563820 0.541580030 0.165954570
0.269032030 0.371864040 0.355588420
0.306072800 0.376065660 0.263335500
0.247763860 0.377708880 0.244911790
0.117626080 0.460662130 0.188725730
0.128661470 0.437458830 0.301433850
0.166489490 0.414314760 0.215762870
0.180979730 0.583790710 0.119566580
0.111449620 0.580728540 0.311841560
0.375230610 0.556039340 0.278898600
0.367939700 0.593464490 0.431894690
0.480845800 0.446647790 0.401393850
0.447142170 0.426170480 0.261171640
0.348470430 0.365545010 0.463994830
0.420594270 0.387451620 0.533677470
0.320761860 0.474583250 0.571751910
0.368823960 0.488045430 0.625378990
0.479437780 0.572506500 0.317071600
0.428641920 0.587179230 0.345516090
0.646605640 0.646872410 0.548246390
0.688614910 0.636573830 0.470227640
0.602427580 0.624199550 0.303554110
0.571677780 0.595554390 0.589018470
0.551909960 0.529233990 0.524033290
0.536875190 0.611542130 0.495568700
0.588150730 0.825748230 0.444578790
0.590559110 0.782531220 0.546943860
0.557474070 0.751827820 0.458737310
0.638556670 0.753856200 0.278669320
0.684569120 0.808840430 0.490885600
0.640443760 0.416681850 0.326269490
0.669595260 0.397899180 0.477819590
0.522280690 0.290545280 0.386216230
0.555417330 0.365693570 0.273472690
0.522804650 0.416620820 0.559974600
0.542117530 0.297990970 0.559476220
0.600384380 0.434323440 0.651645430
0.622662770 0.358319440 0.649345830
0.622627740 0.270618700 0.269646270
0.607048710 0.220529530 0.354074520
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)
0.22135148 0.52575534 0.33677180
0.27429678 0.39493086 0.28994883
0.14417477 0.45453735 0.23875621
0.65290348 0.64583353 0.47575331
0.56373682 0.58190598 0.52179696
0.58965518 0.77537172 0.47427045
0.27404938 0.48789877 0.29464031
0.17509834 0.53465345 0.25681928
0.36198981 0.53564447 0.37042464
0.44402091 0.46863378 0.34340477
0.37968874 0.41749686 0.49518000
0.61181783 0.57820307 0.44210672
0.63989335 0.73026964 0.42841193
0.63168752 0.42206001 0.42454306
0.56416467 0.32348564 0.35425186
0.55976884 0.36797916 0.54936564
0.28791944 0.51827632 0.19606408
0.30953991 0.51319075 0.37133482
0.19972212 0.56203368 0.16319979
0.13940511 0.59467031 0.28590373
0.58951637 0.58913065 0.34088193
0.63029455 0.50092785 0.45128636
0.63314827 0.71715527 0.31954653
0.68393542 0.77902723 0.43983291
0.39381139 0.46661676 0.40366784
0.35262558 0.45827916 0.58095685
0.44827366 0.55280232 0.31748906
0.58376082 0.37340250 0.44068132
0.59578729 0.38615645 0.63525984
0.59790830 0.25979866 0.31443897
0.21066559 0.49728000 0.39591210
0.23073516 0.57608564 0.36063114
0.26356382 0.54158003 0.16595457
0.26903203 0.37186404 0.35558842
0.30607280 0.37606566 0.26333550
0.24776386 0.37770888 0.24491179
0.11762608 0.46066213 0.18872573
0.12866147 0.43745883 0.30143385
0.16648949 0.41431476 0.21576287
0.18097973 0.58379071 0.11956658
0.11144962 0.58072854 0.31184156
0.37523061 0.55603934 0.27889860
0.36793970 0.59346449 0.43189469
0.48084580 0.44664779 0.40139385
0.44714217 0.42617048 0.26117164
0.34847043 0.36554501 0.46399483
0.42059427 0.38745162 0.53367747
0.32076186 0.47458325 0.57175191
0.36882396 0.48804543 0.62537899
0.47943778 0.57250650 0.31707160
0.42864192 0.58717923 0.34551609
0.64660564 0.64687241 0.54824639
0.68861491 0.63657383 0.47022764
0.60242758 0.62419955 0.30355411
0.57167778 0.59555439 0.58901847
0.55190996 0.52923399 0.52403329
0.53687519 0.61154213 0.49556870
0.58815073 0.82574823 0.44457879
0.59055911 0.78253122 0.54694386
0.55747407 0.75182782 0.45873731
0.63855667 0.75385620 0.27866932
0.68456912 0.80884043 0.49088560
0.64044376 0.41668185 0.32626949
0.66959526 0.39789918 0.47781959
0.52228069 0.29054528 0.38621623
0.55541733 0.36569357 0.27347269
0.52280465 0.41662082 0.55997460
0.54211753 0.29799097 0.55947622
0.60038438 0.43432344 0.65164543
0.62266277 0.35831944 0.64934583
0.62262774 0.27061870 0.26964627
0.60704871 0.22052953 0.35407452
position of ions in cartesian coordinates (Angst):
6.64054440 10.51510680 5.05157700
8.22890340 7.89861720 4.34923245
4.32524310 9.09074700 3.58134315
19.58710440 12.91667060 7.13629965
16.91210460 11.63811960 7.82695440
17.68965540 15.50743440 7.11405675
8.22148140 9.75797540 4.41960465
5.25295020 10.69306900 3.85228920
10.85969430 10.71288940 5.55636960
13.32062730 9.37267560 5.15107155
11.39066220 8.34993720 7.42770000
18.35453490 11.56406140 6.63160080
19.19680050 14.60539280 6.42617895
18.95062560 8.44120020 6.36814590
16.92494010 6.46971280 5.31377790
16.79306520 7.35958320 8.24048460
8.63758320 10.36552640 2.94096120
9.28619730 10.26381500 5.57002230
5.99166360 11.24067360 2.44799685
4.18215330 11.89340620 4.28855595
17.68549110 11.78261300 5.11322895
18.90883650 10.01855700 6.76929540
18.99444810 14.34310540 4.79319795
20.51806260 15.58054460 6.59749365
11.81434170 9.33233520 6.05501760
10.57876740 9.16558320 8.71435275
13.44820980 11.05604640 4.76233590
17.51282460 7.46805000 6.61021980
17.87361870 7.72312900 9.52889760
17.93724900 5.19597320 4.71658455
6.31996770 9.94560000 5.93868150
6.92205480 11.52171280 5.40946710
7.90691460 10.83160060 2.48931855
8.07096090 7.43728080 5.33382630
9.18218400 7.52131320 3.95003250
7.43291580 7.55417760 3.67367685
3.52878240 9.21324260 2.83088595
3.85984410 8.74917660 4.52150775
4.99468470 8.28629520 3.23644305
5.42939190 11.67581420 1.79349870
3.34348860 11.61457080 4.67762340
11.25691830 11.12078680 4.18347900
11.03819100 11.86928980 6.47842035
14.42537400 8.93295580 6.02090775
13.41426510 8.52340960 3.91757460
10.45411290 7.31090020 6.95992245
12.61782810 7.74903240 8.00516205
9.62285580 9.49166500 8.57627865
11.06471880 9.76090860 9.38068485
14.38313340 11.45013000 4.75607400
12.85925760 11.74358460 5.18274135
19.39816920 12.93744820 8.22369585
20.65844730 12.73147660 7.05341460
18.07282740 12.48399100 4.55331165
17.15033340 11.91108780 8.83527705
16.55729880 10.58467980 7.86049935
16.10625570 12.23084260 7.43353050
17.64452190 16.51496460 6.66868185
17.71677330 15.65062440 8.20415790
16.72422210 15.03655640 6.88105965
19.15670010 15.07712400 4.18003980
20.53707360 16.17680860 7.36328400
19.21331280 8.33363700 4.89404235
20.08785780 7.95798360 7.16729385
15.66842070 5.81090560 5.79324345
16.66251990 7.31387140 4.10209035
15.68413950 8.33241640 8.39961900
16.26352590 5.95981940 8.39214330
18.01153140 8.68646880 9.77468145
18.67988310 7.16638880 9.74018745
18.67883220 5.41237400 4.04469405
18.21146130 4.41059060 5.31111780
--------------------------------------------------------------------------------------------------------
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 563013. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7981. 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 2391
Maximum index for augmentation-charges 1425 (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) : 0.1451763E+04 (-0.4425422E+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 = 15005.59314902
-Hartree energ DENC = -20516.01228949
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.48298690
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.00757317
eigenvalues EBANDS = -1108.15844890
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1451.76292289 eV
energy without entropy = 1451.75534972 energy(sigma->0) = 1451.76039850
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 426
total energy-change (2. order) :-0.1224124E+04 (-0.1147324E+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 = 15005.59314902
-Hartree energ DENC = -20516.01228949
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.48298690
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02106126
eigenvalues EBANDS = -2332.29584521
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 227.63901467 eV
energy without entropy = 227.61795341 energy(sigma->0) = 227.63199425
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) :-0.5927192E+03 (-0.5892965E+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 = 15005.59314902
-Hartree energ DENC = -20516.01228949
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.48298690
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02643237
eigenvalues EBANDS = -2925.02044755
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -365.08021656 eV
energy without entropy = -365.10664893 energy(sigma->0) = -365.08902735
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.6764615E+02 (-0.6737878E+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 = 15005.59314902
-Hartree energ DENC = -20516.01228949
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.48298690
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01392759
eigenvalues EBANDS = -2992.65408951
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -432.72636331 eV
energy without entropy = -432.74029090 energy(sigma->0) = -432.73100584
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.1510009E+01 (-0.1506972E+01)
number of electron 184.0000100 magnetization
augmentation part 8.3098804 magnetization
Broyden mixing:
rms(total) = 0.42868E+01 rms(broyden)= 0.42843E+01
rms(prec ) = 0.44473E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15005.59314902
-Hartree energ DENC = -20516.01228949
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.48298690
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01398394
eigenvalues EBANDS = -2994.16415479
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.23637223 eV
energy without entropy = -434.25035617 energy(sigma->0) = -434.24103354
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4633774E+02 (-0.1506360E+02)
number of electron 184.0000087 magnetization
augmentation part 6.4024938 magnetization
Broyden mixing:
rms(total) = 0.20984E+01 rms(broyden)= 0.20976E+01
rms(prec ) = 0.21366E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1497
1.1497
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15005.59314902
-Hartree energ DENC = -20946.34861874
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.86063884
PAW double counting = 10158.31648648 -10012.85388687
entropy T*S EENTRO = 0.04349909
eigenvalues EBANDS = -2537.75161019
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.89863676 eV
energy without entropy = -387.94213585 energy(sigma->0) = -387.91313646
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.3503095E+01 (-0.1317421E+01)
number of electron 184.0000087 magnetization
augmentation part 6.1107421 magnetization
Broyden mixing:
rms(total) = 0.10451E+01 rms(broyden)= 0.10448E+01
rms(prec ) = 0.10700E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2850
1.2850 1.2850
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15005.59314902
-Hartree energ DENC = -21089.59038216
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 458.05682994
PAW double counting = 15113.06519182 -14968.33248081
entropy T*S EENTRO = 0.02659406
eigenvalues EBANDS = -2398.45614878
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.39554131 eV
energy without entropy = -384.42213537 energy(sigma->0) = -384.40440599
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1459749E+01 (-0.1993130E+00)
number of electron 184.0000087 magnetization
augmentation part 6.2042779 magnetization
Broyden mixing:
rms(total) = 0.43354E+00 rms(broyden)= 0.43346E+00
rms(prec ) = 0.45325E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4749
2.2668 1.0790 1.0790
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15005.59314902
-Hartree energ DENC = -21163.51087167
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 462.03750598
PAW double counting = 17354.11682693 -17209.59771908
entropy T*S EENTRO = 0.03954759
eigenvalues EBANDS = -2326.85593668
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.93579231 eV
energy without entropy = -382.97533990 energy(sigma->0) = -382.94897484
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5549114E+00 (-0.1543184E+00)
number of electron 184.0000088 magnetization
augmentation part 6.1781144 magnetization
Broyden mixing:
rms(total) = 0.11501E+00 rms(broyden)= 0.11482E+00
rms(prec ) = 0.13372E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3225
2.3173 1.0326 1.0326 0.9077
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15005.59314902
-Hartree energ DENC = -21248.01079388
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.22553045
PAW double counting = 19022.66466873 -18878.45938834
entropy T*S EENTRO = 0.02545820
eigenvalues EBANDS = -2245.66121073
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.38088095 eV
energy without entropy = -382.40633915 energy(sigma->0) = -382.38936702
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.6357478E-01 (-0.1390596E-01)
number of electron 184.0000088 magnetization
augmentation part 6.1673801 magnetization
Broyden mixing:
rms(total) = 0.87997E-01 rms(broyden)= 0.87954E-01
rms(prec ) = 0.10452E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2719
2.2584 1.2763 0.9871 0.9871 0.8504
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15005.59314902
-Hartree energ DENC = -21266.52671690
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.74017433
PAW double counting = 19123.10627138 -18978.87657066
entropy T*S EENTRO = 0.02649651
eigenvalues EBANDS = -2227.62181544
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.31730617 eV
energy without entropy = -382.34380267 energy(sigma->0) = -382.32613834
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.2641085E-01 (-0.1157839E-01)
number of electron 184.0000087 magnetization
augmentation part 6.1681181 magnetization
Broyden mixing:
rms(total) = 0.58541E-01 rms(broyden)= 0.58484E-01
rms(prec ) = 0.74667E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2382
2.2164 1.4980 1.1176 1.1176 0.8859 0.5935
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15005.59314902
-Hartree energ DENC = -21280.26843222
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.93721487
PAW double counting = 19101.73805508 -18957.45269075
entropy T*S EENTRO = 0.03081302
eigenvalues EBANDS = -2214.11070993
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.29089532 eV
energy without entropy = -382.32170833 energy(sigma->0) = -382.30116632
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) : 0.2522857E-01 (-0.2356859E-02)
number of electron 184.0000087 magnetization
augmentation part 6.1668605 magnetization
Broyden mixing:
rms(total) = 0.48041E-01 rms(broyden)= 0.48022E-01
rms(prec ) = 0.61758E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3120
2.2726 2.2726 1.0953 1.0953 0.7813 0.8334 0.8334
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15005.59314902
-Hartree energ DENC = -21295.07110406
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20378559
PAW double counting = 19105.08613195 -18960.76389854
entropy T*S EENTRO = 0.04157825
eigenvalues EBANDS = -2199.59701454
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.26566675 eV
energy without entropy = -382.30724500 energy(sigma->0) = -382.27952616
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 381
total energy-change (2. order) : 0.1044408E-01 (-0.6892478E-02)
number of electron 184.0000087 magnetization
augmentation part 6.1603020 magnetization
Broyden mixing:
rms(total) = 0.64914E-01 rms(broyden)= 0.64684E-01
rms(prec ) = 0.74811E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2088
2.3145 2.3145 1.0840 1.0840 0.8615 0.8615 0.5753 0.5753
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15005.59314902
-Hartree energ DENC = -21314.16406566
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.50296568
PAW double counting = 19087.96770280 -18943.60304138
entropy T*S EENTRO = 0.03786577
eigenvalues EBANDS = -2180.83150450
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.25522267 eV
energy without entropy = -382.29308843 energy(sigma->0) = -382.26784459
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.5453803E-02 (-0.2768290E-02)
number of electron 184.0000087 magnetization
augmentation part 6.1617310 magnetization
Broyden mixing:
rms(total) = 0.25852E-01 rms(broyden)= 0.25635E-01
rms(prec ) = 0.35654E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2665
2.5889 2.5889 1.0818 1.0818 1.1056 1.1056 0.8259 0.5101 0.5101
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15005.59314902
-Hartree energ DENC = -21317.94677121
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.55593257
PAW double counting = 19086.25579301 -18941.88598960
entropy T*S EENTRO = 0.04073246
eigenvalues EBANDS = -2177.10432071
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.24976886 eV
energy without entropy = -382.29050132 energy(sigma->0) = -382.26334635
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.3340717E-02 (-0.1778774E-02)
number of electron 184.0000087 magnetization
augmentation part 6.1596122 magnetization
Broyden mixing:
rms(total) = 0.28406E-01 rms(broyden)= 0.28362E-01
rms(prec ) = 0.35497E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2823
3.1622 2.5343 1.0013 1.0013 1.1702 1.1702 1.0831 0.5815 0.5815 0.5377
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15005.59314902
-Hartree energ DENC = -21332.22001089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.73516877
PAW double counting = 19072.34351421 -18927.95037130
entropy T*S EENTRO = 0.03775005
eigenvalues EBANDS = -2163.03401505
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.25310958 eV
energy without entropy = -382.29085963 energy(sigma->0) = -382.26569293
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.3528006E-02 (-0.6184504E-03)
number of electron 184.0000087 magnetization
augmentation part 6.1592399 magnetization
Broyden mixing:
rms(total) = 0.17540E-01 rms(broyden)= 0.17529E-01
rms(prec ) = 0.22480E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2824
3.4084 2.5202 1.2452 1.2452 0.9846 0.9846 1.0331 1.0331 0.6315 0.5103
0.5103
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15005.59314902
-Hartree energ DENC = -21341.25215685
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.83829789
PAW double counting = 19064.82770955 -18920.42507505
entropy T*S EENTRO = 0.03919841
eigenvalues EBANDS = -2154.11946616
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.25663759 eV
energy without entropy = -382.29583600 energy(sigma->0) = -382.26970372
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7669937E-02 (-0.2216954E-03)
number of electron 184.0000087 magnetization
augmentation part 6.1592863 magnetization
Broyden mixing:
rms(total) = 0.80074E-02 rms(broyden)= 0.79372E-02
rms(prec ) = 0.12438E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3971
4.2749 2.4447 1.6734 1.6734 0.9860 0.9860 1.0896 1.0896 0.8732 0.6353
0.5192 0.5192
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15005.59314902
-Hartree energ DENC = -21346.74518744
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.87461217
PAW double counting = 19056.26901608 -18911.86365882
entropy T*S EENTRO = 0.03985857
eigenvalues EBANDS = -2148.67380270
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.26430752 eV
energy without entropy = -382.30416610 energy(sigma->0) = -382.27759372
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1361608E-01 (-0.2263323E-03)
number of electron 184.0000087 magnetization
augmentation part 6.1589035 magnetization
Broyden mixing:
rms(total) = 0.59966E-02 rms(broyden)= 0.59697E-02
rms(prec ) = 0.78623E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4987
5.3608 2.6224 2.4503 1.2694 1.0017 1.0017 1.1025 1.1025 0.9949 0.9181
0.6161 0.5215 0.5215
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15005.59314902
-Hartree energ DENC = -21356.07828686
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.92711444
PAW double counting = 19048.16371840 -18903.75340871
entropy T*S EENTRO = 0.04019700
eigenvalues EBANDS = -2139.41211249
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.27792361 eV
energy without entropy = -382.31812060 energy(sigma->0) = -382.29132261
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.7783833E-02 (-0.1459720E-03)
number of electron 184.0000087 magnetization
augmentation part 6.1591478 magnetization
Broyden mixing:
rms(total) = 0.72817E-02 rms(broyden)= 0.72760E-02
rms(prec ) = 0.82668E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4851
5.7001 2.6172 2.5103 1.2859 1.2859 0.9793 0.9793 1.0955 1.0955 0.9680
0.5231 0.5231 0.6139 0.6139
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15005.59314902
-Hartree energ DENC = -21359.69728189
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.93653479
PAW double counting = 19045.33260986 -18900.92246333
entropy T*S EENTRO = 0.04019574
eigenvalues EBANDS = -2135.81015723
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.28570744 eV
energy without entropy = -382.32590318 energy(sigma->0) = -382.29910602
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.4053290E-02 (-0.2413952E-04)
number of electron 184.0000087 magnetization
augmentation part 6.1591185 magnetization
Broyden mixing:
rms(total) = 0.59847E-02 rms(broyden)= 0.59843E-02
rms(prec ) = 0.68164E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5362
6.1012 2.9167 2.4613 1.4891 1.4891 1.0118 1.0118 1.1353 0.9711 0.9711
0.9107 0.9107 0.6230 0.5201 0.5201
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15005.59314902
-Hartree energ DENC = -21360.46203189
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.93441819
PAW double counting = 19048.00099476 -18903.59080060
entropy T*S EENTRO = 0.04020620
eigenvalues EBANDS = -2135.04740202
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.28976073 eV
energy without entropy = -382.32996693 energy(sigma->0) = -382.30316280
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.4937803E-02 (-0.2598466E-04)
number of electron 184.0000087 magnetization
augmentation part 6.1589256 magnetization
Broyden mixing:
rms(total) = 0.26646E-02 rms(broyden)= 0.26554E-02
rms(prec ) = 0.32189E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5827
6.9434 3.0896 2.3209 1.5626 1.5626 1.3050 1.1371 1.1371 0.9849 0.9849
0.9042 0.9042 0.8097 0.5204 0.5204 0.6359
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15005.59314902
-Hartree energ DENC = -21361.34196898
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.92917332
PAW double counting = 19053.10631374 -18908.69589730
entropy T*S EENTRO = 0.04003435
eigenvalues EBANDS = -2134.16720828
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.29469853 eV
energy without entropy = -382.33473288 energy(sigma->0) = -382.30804331
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.2802149E-02 (-0.1430421E-04)
number of electron 184.0000087 magnetization
augmentation part 6.1588189 magnetization
Broyden mixing:
rms(total) = 0.17631E-02 rms(broyden)= 0.17452E-02
rms(prec ) = 0.20641E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6714
7.3290 3.7219 2.3129 2.3129 1.5496 1.5496 1.1501 1.1501 1.0003 1.0003
1.0055 1.0055 0.8259 0.8259 0.5204 0.5204 0.6341
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15005.59314902
-Hartree energ DENC = -21361.73705010
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.92376354
PAW double counting = 19054.44525544 -18910.03414525
entropy T*S EENTRO = 0.03982620
eigenvalues EBANDS = -2133.77000512
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.29750068 eV
energy without entropy = -382.33732688 energy(sigma->0) = -382.31077608
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.2440554E-02 (-0.1365232E-04)
number of electron 184.0000087 magnetization
augmentation part 6.1586995 magnetization
Broyden mixing:
rms(total) = 0.98414E-03 rms(broyden)= 0.98304E-03
rms(prec ) = 0.11517E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6948
7.8251 4.1143 2.4481 2.4481 1.5163 1.5163 1.0145 1.0145 1.1293 1.1293
1.0391 1.0391 0.9519 0.8235 0.8235 0.5204 0.5204 0.6321
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15005.59314902
-Hartree energ DENC = -21361.92216268
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.91962514
PAW double counting = 19057.23723837 -18912.82659452
entropy T*S EENTRO = 0.03978581
eigenvalues EBANDS = -2133.58268796
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.29994123 eV
energy without entropy = -382.33972704 energy(sigma->0) = -382.31320317
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.5478582E-03 (-0.1628353E-05)
number of electron 184.0000087 magnetization
augmentation part 6.1586582 magnetization
Broyden mixing:
rms(total) = 0.97924E-03 rms(broyden)= 0.97909E-03
rms(prec ) = 0.11033E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7235
8.0044 4.3835 2.5113 2.5113 1.7682 1.7682 1.1827 1.1827 1.1702 1.0022
1.0022 0.9997 0.9997 0.8863 0.8863 0.8123 0.5204 0.5204 0.6336
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15005.59314902
-Hartree energ DENC = -21361.99597533
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.91817287
PAW double counting = 19056.72222344 -18912.31150866
entropy T*S EENTRO = 0.03979073
eigenvalues EBANDS = -2133.50804676
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.30048909 eV
energy without entropy = -382.34027983 energy(sigma->0) = -382.31375267
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.4846597E-03 (-0.1815420E-05)
number of electron 184.0000087 magnetization
augmentation part 6.1587107 magnetization
Broyden mixing:
rms(total) = 0.40050E-03 rms(broyden)= 0.39836E-03
rms(prec ) = 0.48423E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7710
8.2572 5.1164 2.6357 2.6357 1.9677 1.9677 1.3604 1.0169 1.0169 1.0326
1.0326 1.1465 1.1465 0.5204 0.5204 0.6330 0.8819 0.8819 0.8245 0.8245
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15005.59314902
-Hartree energ DENC = -21362.01752712
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.91685506
PAW double counting = 19055.28206620 -18910.87128606
entropy T*S EENTRO = 0.03980792
eigenvalues EBANDS = -2133.48574437
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.30097375 eV
energy without entropy = -382.34078167 energy(sigma->0) = -382.31424306
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2499997E-03 (-0.1030960E-05)
number of electron 184.0000087 magnetization
augmentation part 6.1587374 magnetization
Broyden mixing:
rms(total) = 0.32069E-03 rms(broyden)= 0.32030E-03
rms(prec ) = 0.36368E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7290
8.2706 5.1501 2.6013 2.6013 1.9977 1.9977 1.0040 1.0040 1.2245 1.1896
1.1896 1.0176 1.0176 0.5204 0.5204 0.9078 0.9078 0.8513 0.8513 0.8519
0.6332
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15005.59314902
-Hartree energ DENC = -21362.04695407
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.91689846
PAW double counting = 19054.94287051 -18910.53212535
entropy T*S EENTRO = 0.03982467
eigenvalues EBANDS = -2133.45659260
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.30122375 eV
energy without entropy = -382.34104842 energy(sigma->0) = -382.31449864
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 246
total energy-change (2. order) :-0.3967443E-04 (-0.1424726E-06)
number of electron 184.0000087 magnetization
augmentation part 6.1587318 magnetization
Broyden mixing:
rms(total) = 0.21397E-03 rms(broyden)= 0.21381E-03
rms(prec ) = 0.25745E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7877
8.4796 5.3749 2.8366 2.8366 2.1906 2.1906 1.4202 1.4202 1.0095 1.0095
1.1809 1.1809 1.0559 1.0559 0.5204 0.5204 0.9590 0.9590 0.6332 0.8378
0.8378 0.8195
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15005.59314902
-Hartree energ DENC = -21362.05927348
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.91717589
PAW double counting = 19055.14129371 -18910.73061071
entropy T*S EENTRO = 0.03983372
eigenvalues EBANDS = -2133.44453717
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.30126343 eV
energy without entropy = -382.34109714 energy(sigma->0) = -382.31454133
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1122939E-03 (-0.3940816E-06)
number of electron 184.0000087 magnetization
augmentation part 6.1587206 magnetization
Broyden mixing:
rms(total) = 0.19260E-03 rms(broyden)= 0.19230E-03
rms(prec ) = 0.21751E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7742
8.6123 5.8920 3.1765 2.4033 2.1285 1.6874 1.6874 1.6892 1.0072 1.0072
1.1622 1.1622 1.0763 1.0763 1.0103 1.0103 0.5204 0.5204 0.6330 0.8844
0.8844 0.8110 0.7642
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15005.59314902
-Hartree energ DENC = -21362.08731439
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.91751946
PAW double counting = 19055.06535786 -18910.65472636
entropy T*S EENTRO = 0.03985196
eigenvalues EBANDS = -2133.41691886
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.30137572 eV
energy without entropy = -382.34122768 energy(sigma->0) = -382.31465971
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1319382E-04 (-0.1093546E-06)
number of electron 184.0000087 magnetization
augmentation part 6.1587136 magnetization
Broyden mixing:
rms(total) = 0.18654E-03 rms(broyden)= 0.18650E-03
rms(prec ) = 0.20869E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7510
8.6404 5.9145 3.3268 2.3485 2.0975 1.8319 1.8319 1.3296 1.3296 1.0122
1.0122 1.2832 1.0342 1.0342 1.1211 1.1211 0.5204 0.5204 0.8643 0.8643
0.6331 0.7984 0.7775 0.7775
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15005.59314902
-Hartree energ DENC = -21362.08797911
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.91746800
PAW double counting = 19055.10606099 -18910.69543509
entropy T*S EENTRO = 0.03984950
eigenvalues EBANDS = -2133.41620783
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.30138891 eV
energy without entropy = -382.34123842 energy(sigma->0) = -382.31467208
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.1685546E-04 (-0.5725885E-07)
number of electron 184.0000087 magnetization
augmentation part 6.1587186 magnetization
Broyden mixing:
rms(total) = 0.98320E-04 rms(broyden)= 0.98241E-04
rms(prec ) = 0.11439E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8272
8.7464 6.5543 4.0414 2.6390 2.2287 1.9252 1.9252 1.4166 1.4166 1.5111
1.0131 1.0131 1.0434 1.0434 1.1357 1.1357 0.5204 0.5204 0.9360 0.9360
0.9486 0.6331 0.8104 0.8104 0.7760
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15005.59314902
-Hartree energ DENC = -21362.08894512
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.91739882
PAW double counting = 19055.09303137 -18910.68235262
entropy T*S EENTRO = 0.03984137
eigenvalues EBANDS = -2133.41523421
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.30140577 eV
energy without entropy = -382.34124714 energy(sigma->0) = -382.31468623
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.2243648E-04 (-0.8277367E-07)
number of electron 184.0000087 magnetization
augmentation part 6.1587162 magnetization
Broyden mixing:
rms(total) = 0.59839E-04 rms(broyden)= 0.59120E-04
rms(prec ) = 0.67154E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8176
8.8212 6.6763 4.2223 2.5448 2.5448 2.0253 2.0253 1.4380 1.4380 1.0128
1.0128 1.2520 1.1696 1.1696 1.0291 1.0291 0.5204 0.5204 0.8928 0.8928
0.9850 0.9850 0.6331 0.8163 0.8163 0.7859
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15005.59314902
-Hartree energ DENC = -21362.09625198
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.91740760
PAW double counting = 19055.10261559 -18910.69193383
entropy T*S EENTRO = 0.03983323
eigenvalues EBANDS = -2133.40795344
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.30142821 eV
energy without entropy = -382.34126144 energy(sigma->0) = -382.31470595
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3975330E-05 (-0.2085187E-07)
number of electron 184.0000087 magnetization
augmentation part 6.1587162 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15005.59314902
-Hartree energ DENC = -21362.09838077
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.91742242
PAW double counting = 19055.10995564 -18910.69928488
entropy T*S EENTRO = 0.03983492
eigenvalues EBANDS = -2133.40583413
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.30143218 eV
energy without entropy = -382.34126710 energy(sigma->0) = -382.31471049
--------------------------------------------------------------------------------------------------------
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 -57.4542 2 -57.4129 3 -57.9299 4 -57.7630 5 -57.3405
6 -57.9650 7 -92.9786 8 -93.4156 9 -93.0133 10 -92.8918
11 -92.6694 12 -93.3024 13 -93.6014 14 -93.1373 15 -92.7102
16 -92.9474 17 -79.4175 18 -79.6576 19 -80.3894 20 -80.1804
21 -79.6427 22 -79.9242 23 -80.4535 24 -80.3264 25 -71.7889
26 -72.1659 27 -72.2485 28 -71.9807 29 -72.4649 30 -72.0787
31 -41.6719 32 -41.5432 33 -43.5004 34 -41.2115 35 -41.1770
36 -41.2886 37 -41.7240 38 -41.7613 39 -41.6938 40 -44.7609
41 -44.6746 42 -39.7664 43 -40.0060 44 -39.8364 45 -39.7987
46 -39.6069 47 -39.8030 48 -42.8384 49 -42.8819 50 -42.8986
51 -43.4245 52 -41.8544 53 -41.8161 54 -43.7339 55 -41.5586
56 -41.1094 57 -41.4186 58 -41.7453 59 -41.7697 60 -41.6870
61 -44.8001 62 -44.7621 63 -39.7829 64 -39.9050 65 -39.7225
66 -39.6125 67 -39.8869 68 -39.8516 69 -43.3074 70 -43.3249
71 -42.7503 72 -42.7875
E-fermi : -5.0343 XC(G=0): -1.0238 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0698 2.00000
2 -24.9693 2.00000
3 -24.5478 2.00000
4 -24.4273 2.00000
5 -24.2420 2.00000
6 -24.1232 2.00000
7 -23.7559 2.00000
8 -23.6053 2.00000
9 -20.7912 2.00000
10 -20.7086 2.00000
11 -20.2811 2.00000
12 -20.2093 2.00000
13 -19.5264 2.00000
14 -19.3910 2.00000
15 -17.2787 2.00000
16 -17.2122 2.00000
17 -16.8184 2.00000
18 -16.6846 2.00000
19 -16.3609 2.00000
20 -16.2807 2.00000
21 -13.7698 2.00000
22 -13.5622 2.00000
23 -13.5007 2.00000
24 -13.2049 2.00000
25 -12.9045 2.00000
26 -12.7932 2.00000
27 -12.5759 2.00000
28 -12.4815 2.00000
29 -12.3296 2.00000
30 -12.3013 2.00000
31 -11.8182 2.00000
32 -11.7027 2.00000
33 -11.6320 2.00000
34 -11.4942 2.00000
35 -11.2549 2.00000
36 -11.1888 2.00000
37 -10.5650 2.00000
38 -10.2827 2.00000
39 -10.2752 2.00000
40 -10.1272 2.00000
41 -10.0168 2.00000
42 -9.9075 2.00000
43 -9.7906 2.00000
44 -9.7492 2.00000
45 -9.6369 2.00000
46 -9.5570 2.00000
47 -9.5502 2.00000
48 -9.4625 2.00000
49 -9.3875 2.00000
50 -9.3002 2.00000
51 -9.2389 2.00000
52 -9.1790 2.00000
53 -9.1249 2.00000
54 -9.0608 2.00000
55 -9.0455 2.00000
56 -8.9436 2.00000
57 -8.8450 2.00000
58 -8.8159 2.00000
59 -8.6645 2.00000
60 -8.6139 2.00000
61 -8.5090 2.00000
62 -8.3113 2.00000
63 -8.2109 2.00000
64 -8.1896 2.00000
65 -8.1651 2.00000
66 -8.1138 2.00000
67 -7.9735 2.00000
68 -7.8773 2.00000
69 -7.8757 2.00000
70 -7.7537 2.00000
71 -7.6333 2.00000
72 -7.5441 2.00000
73 -7.4905 2.00000
74 -7.3576 2.00000
75 -7.2287 2.00000
76 -7.2225 2.00000
77 -7.0362 2.00000
78 -7.0041 2.00000
79 -6.9108 2.00000
80 -6.8196 2.00000
81 -6.7590 2.00000
82 -6.7166 2.00000
83 -6.5670 2.00000
84 -6.5566 2.00000
85 -6.1328 2.00000
86 -6.0135 2.00000
87 -5.9427 2.00000
88 -5.5885 2.00063
89 -5.5710 2.00098
90 -5.2908 2.06996
91 -5.2275 2.04246
92 -5.1652 1.88596
93 -0.8357 -0.00000
94 -0.7334 -0.00000
95 -0.4210 -0.00000
96 -0.2616 -0.00000
97 -0.2158 -0.00000
98 -0.1369 -0.00000
99 -0.0774 -0.00000
100 -0.0061 -0.00000
101 0.1593 -0.00000
102 0.1795 -0.00000
103 0.2550 -0.00000
104 0.3007 0.00000
105 0.3649 0.00000
106 0.4221 0.00000
107 0.4797 0.00000
108 0.5222 0.00000
109 0.5578 0.00000
110 0.5870 0.00000
111 0.5964 0.00000
112 0.6867 0.00000
113 0.6993 0.00000
114 0.7116 0.00000
115 0.7605 0.00000
116 0.8000 0.00000
117 0.8122 0.00000
118 0.8288 0.00000
119 0.8504 0.00000
120 0.8800 0.00000
121 0.9026 0.00000
122 0.9134 0.00000
123 0.9782 0.00000
124 1.0081 0.00000
125 1.0405 0.00000
126 1.0874 0.00000
127 1.0927 0.00000
128 1.1150 0.00000
129 1.1382 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
10.173 13.528 0.001 0.003 -0.001 -0.003 -0.010 0.002
13.528 17.987 0.001 0.004 -0.001 -0.005 -0.013 0.003
0.001 0.001 -4.309 0.002 -0.003 8.430 -0.003 0.005
0.003 0.004 0.002 -4.307 0.001 -0.003 8.427 -0.001
-0.001 -0.001 -0.003 0.001 -4.302 0.005 -0.001 8.418
-0.003 -0.005 8.430 -0.003 0.005 -18.630 0.005 -0.010
-0.010 -0.013 -0.003 8.427 -0.001 0.005 -18.622 0.003
0.002 0.003 0.005 -0.001 8.418 -0.010 0.003 -18.605
total augmentation occupancy for first ion, spin component: 1
7.392 -3.154 0.085 0.182 -0.013 0.013 0.029 -0.002
-3.154 1.373 -0.064 -0.146 0.021 -0.007 -0.016 0.001
0.085 -0.064 1.594 -0.004 -0.009 0.138 -0.003 0.005
0.182 -0.146 -0.004 1.598 0.011 -0.003 0.134 -0.001
-0.013 0.021 -0.009 0.011 1.638 0.005 -0.001 0.127
0.013 -0.007 0.138 -0.003 0.005 0.012 -0.001 0.001
0.029 -0.016 -0.003 0.134 -0.001 -0.001 0.011 -0.000
-0.002 0.001 0.005 -0.001 0.127 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 4613.10801 4513.81214 5878.66062 548.30162 -537.44901 1175.97274
Hartree 6583.85019 6624.90319 8153.34774 506.09130 -452.87204 1132.97426
E(xc) -724.25405 -724.87688 -724.85191 0.10198 -0.40250 -0.19037
Local -13172.81846-13127.07291-16014.39167 -1057.55096 966.37148 -2308.76155
n-local -66.53578 -61.90267 -65.51701 -1.34684 1.43864 0.74550
augment 10.73643 10.36579 9.96469 -0.13414 1.46674 -0.31631
Kinetic 2741.99320 2742.38149 2738.78495 4.41501 21.78181 0.66196
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.1577081 -9.6270897 -11.2398322 -0.1220490 0.3351220 1.0862214
in kB -0.2060949 -1.7138117 -2.0009116 -0.0217271 0.0596583 0.1933688
external PRESSURE = -1.3069394 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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-.528E+01 -.263E+02 -.854E+02 0.672E+01 0.282E+02 0.917E+02 -.123E+01 -.143E+01 -.547E+01 0.500E-05 -.770E-05 -.157E-05
0.298E+02 0.339E+02 -.309E+02 -.317E+02 -.385E+02 0.311E+02 0.168E+01 0.492E+01 -.162E+00 0.345E-04 -.934E-05 0.866E-05
0.565E+02 -.467E+02 -.550E+01 -.615E+02 0.504E+02 0.323E+01 0.435E+01 -.311E+01 0.215E+01 0.338E-04 -.790E-05 0.255E-04
0.136E+02 -.818E+02 0.144E+02 -.138E+02 0.867E+02 -.166E+02 0.295E+00 -.489E+01 0.213E+01 -.191E-05 -.109E-04 0.103E-04
0.617E+01 -.370E+02 -.726E+02 -.603E+01 0.376E+02 0.780E+02 -.446E-01 -.724E+00 -.533E+01 0.282E-05 -.954E-05 0.454E-04
0.629E+02 -.139E+02 0.123E+01 -.676E+02 0.114E+02 -.241E+01 0.480E+01 0.226E+01 0.114E+01 -.900E-05 -.197E-04 0.815E-05
-.273E+02 -.860E+02 0.916E+02 0.287E+02 0.922E+02 -.970E+02 -.138E+01 -.614E+01 0.542E+01 0.513E-05 -.282E-04 -.273E-04
-.375E+02 -.831E+02 -.788E+02 0.379E+02 0.883E+02 0.851E+02 -.393E+00 -.515E+01 -.644E+01 -.214E-05 -.114E-04 0.378E-04
-.448E+02 0.146E+02 0.536E+02 0.454E+02 -.148E+02 -.565E+02 -.524E+00 0.163E+00 0.298E+01 -.826E-05 -.355E-04 0.149E-04
-.719E+02 0.302E+02 -.183E+02 0.746E+02 -.315E+02 0.202E+02 -.248E+01 0.998E+00 -.174E+01 -.265E-04 -.233E-04 -.244E-04
0.351E+02 0.457E+02 0.752E+00 -.376E+02 -.469E+02 0.229E+00 0.258E+01 0.138E+01 -.900E+00 0.721E-04 -.431E-05 -.890E-05
0.488E+01 0.133E+01 0.534E+02 -.541E+01 0.327E+00 -.557E+02 0.558E+00 -.169E+01 0.247E+01 0.563E-04 -.522E-04 0.451E-04
0.330E+02 -.220E+01 -.295E+02 -.355E+02 0.433E+01 0.298E+02 0.239E+01 -.202E+01 -.342E+00 0.451E-04 -.298E-04 -.148E-04
0.162E+02 0.584E+02 -.246E+02 -.171E+02 -.610E+02 0.249E+02 0.111E+01 0.280E+01 -.322E+00 0.337E-04 0.789E-05 -.474E-04
-.261E+02 -.572E+02 -.577E+02 0.272E+02 0.649E+02 0.599E+02 -.956E+00 -.722E+01 -.191E+01 0.103E-04 0.475E-05 -.222E-04
-.786E+02 0.578E+02 -.463E+02 0.851E+02 -.624E+02 0.481E+02 -.603E+01 0.424E+01 -.167E+01 0.203E-04 -.162E-04 -.365E-04
-.703E+02 0.124E+02 0.653E+02 0.751E+02 -.110E+02 -.698E+02 -.501E+01 -.146E+01 0.470E+01 -.105E-03 0.831E-05 0.115E-03
-.343E+02 0.848E+02 -.304E+02 0.361E+02 -.901E+02 0.343E+02 -.181E+01 0.547E+01 -.404E+01 -.488E-04 0.151E-03 -.622E-04
-----------------------------------------------------------------------------------------------
0.332E+02 -.470E+02 -.280E+02 0.107E-12 -.128E-12 0.355E-13 -.332E+02 0.469E+02 0.280E+02 0.527E-03 -.270E-02 0.529E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.64054 10.51511 5.05158 -0.253453 0.025813 -0.037761
8.22890 7.89862 4.34923 -0.057222 -0.066886 -0.044513
4.32524 9.09075 3.58134 -0.055842 -0.022381 -0.023732
19.58710 12.91667 7.13630 -0.735667 -0.234270 0.126666
16.91210 11.63812 7.82695 0.256407 -1.317804 -0.717780
17.68966 15.50743 7.11406 0.006529 0.045968 0.003200
8.22148 9.75798 4.41960 -0.041198 -0.025668 0.115334
5.25295 10.69307 3.85229 -0.091561 0.034612 -0.061308
10.85969 10.71289 5.55637 -0.469193 -0.672455 0.103849
13.32063 9.37268 5.15107 -0.439321 0.101172 0.546493
11.39066 8.34994 7.42770 -0.149175 0.121565 0.105199
18.35453 11.56406 6.63160 -0.587235 0.191998 -0.054593
19.19680 14.60539 6.42618 -0.347765 -0.182446 0.150666
18.95063 8.44120 6.36815 -0.164549 -0.516134 -0.606765
16.92494 6.46971 5.31378 -0.128730 -0.300423 -0.657374
16.79307 7.35958 8.24048 0.054508 -0.348496 -0.475956
8.63758 10.36553 2.94096 0.052562 -0.028191 0.039380
9.28620 10.26381 5.57002 0.102332 0.090205 0.199884
5.99166 11.24067 2.44800 0.044175 -0.103763 0.182247
4.18215 11.89341 4.28856 0.072100 0.057368 -0.117311
17.68549 11.78261 5.11323 0.366045 -0.036199 0.187913
18.90884 10.01856 6.76930 0.060856 0.620038 0.092459
18.99445 14.34311 4.79320 0.101906 -0.062287 -0.179314
20.51806 15.58054 6.59749 0.339417 0.388553 0.058783
11.81434 9.33234 6.05502 0.476031 0.361230 -0.638183
10.57877 9.16558 8.71435 -0.122295 0.065907 -0.064699
13.44821 11.05605 4.76234 1.644885 -0.208183 -0.558095
17.51282 7.46805 6.61022 0.174902 0.484428 0.996746
17.87362 7.72313 9.52890 -0.560509 -0.151239 -0.324332
17.93725 5.19597 4.71658 0.200027 0.007900 0.024240
6.31997 9.94560 5.93868 -0.070239 -0.007338 0.013565
6.92205 11.52171 5.40947 -0.023074 -0.035688 -0.033447
7.90691 10.83160 2.48932 -0.088781 0.061490 -0.061695
8.07096 7.43728 5.33383 -0.011834 0.010196 0.040289
9.18218 7.52131 3.95003 0.019222 0.044693 -0.001297
7.43292 7.55418 3.67368 -0.037176 -0.090188 -0.037283
3.52878 9.21324 2.83089 -0.008639 -0.042009 0.005936
3.85984 8.74918 4.52151 -0.000325 0.002000 -0.053521
4.99468 8.28630 3.23644 -0.025008 0.057853 0.004599
5.42939 11.67581 1.79350 -0.112199 0.096433 -0.142690
3.34349 11.61457 4.67762 -0.178650 -0.021551 0.070689
11.25692 11.12079 4.18348 -0.378424 -0.056884 -0.007331
11.03819 11.86929 6.47842 -0.034235 0.086307 0.103466
14.42537 8.93296 6.02091 0.346002 -0.173168 0.229407
13.41427 8.52341 3.91757 -0.233088 0.101710 0.033064
10.45411 7.31090 6.95992 -0.199593 -0.274895 -0.001385
12.61783 7.74903 8.00516 0.175643 -0.030999 -0.047472
9.62286 9.49167 8.57628 0.058285 -0.041258 0.022757
11.06472 9.76091 9.38068 0.058343 -0.025591 -0.056805
14.38313 11.45013 4.75607 0.472858 0.017904 -0.212147
12.85926 11.74358 5.18274 -0.409030 0.578609 0.370044
19.39817 12.93745 8.22370 0.041471 0.200922 0.096170
20.65845 12.73148 7.05341 0.263463 -0.181915 -0.397732
18.07283 12.48399 4.55331 0.041710 0.013020 0.151097
17.15033 11.91109 8.83528 0.209210 0.386969 0.816722
16.55730 10.58468 7.86050 -0.158073 0.318708 0.060781
16.10626 12.23084 7.43353 -0.592859 0.550884 -0.118196
17.64452 16.51496 6.66868 0.076453 0.013795 -0.041116
17.71677 15.65062 8.20416 0.093985 -0.061887 0.068301
16.72422 15.03656 6.88106 0.069578 -0.198725 -0.049361
19.15670 15.07712 4.18004 -0.010953 0.026381 0.045406
20.53707 16.17681 7.36328 0.026528 -0.001750 -0.093878
19.21331 8.33364 4.89404 0.090180 -0.049139 0.093909
20.08786 7.95798 7.16729 0.233571 -0.307662 0.132603
15.66842 5.81091 5.79324 0.082658 0.123019 0.080420
16.66252 7.31387 4.10209 0.024791 -0.035120 0.149690
15.68414 8.33242 8.39962 -0.075313 0.111486 -0.028684
16.26353 5.95982 8.39214 0.133132 0.180283 -0.007269
18.01153 8.68647 9.77468 0.124027 0.543515 0.233541
18.67988 7.16639 9.74019 0.514023 -0.342166 0.112914
18.67883 5.41237 4.04469 -0.191928 -0.038827 0.198093
18.21146 4.41059 5.31112 -0.064678 0.170652 -0.113498
-----------------------------------------------------------------------------------
total drift: 0.028418 -0.052000 0.027177
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -382.3014321812 eV
energy without entropy= -382.3412671023 energy(sigma->0) = -382.31471049
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.673 1.506 0.013 2.192
2 0.672 1.508 0.017 2.198
3 0.671 1.503 0.017 2.192
4 0.672 1.488 0.014 2.173
5 0.676 1.525 0.018 2.218
6 0.672 1.500 0.017 2.189
7 0.672 0.975 0.341 1.988
8 0.674 0.965 0.321 1.960
9 0.682 0.979 0.279 1.940
10 0.682 0.979 0.234 1.895
11 0.679 0.989 0.242 1.910
12 0.664 0.945 0.324 1.932
13 0.671 0.960 0.324 1.956
14 0.674 0.968 0.280 1.921
15 0.677 0.978 0.239 1.895
16 0.679 0.972 0.229 1.880
17 1.244 2.952 0.010 4.206
18 1.241 2.974 0.006 4.221
19 1.242 2.953 0.010 4.205
20 1.245 2.946 0.011 4.202
21 1.243 2.942 0.010 4.196
22 1.234 2.984 0.005 4.223
23 1.241 2.955 0.010 4.206
24 1.245 2.951 0.011 4.206
25 0.970 2.202 0.006 3.178
26 0.962 2.235 0.014 3.211
27 0.971 2.245 0.015 3.232
28 0.974 2.185 0.006 3.165
29 0.963 2.254 0.014 3.231
30 0.963 2.226 0.014 3.203
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.160
33 0.149 0.006 0.000 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.165
37 0.161 0.002 0.000 0.164
38 0.161 0.002 0.000 0.163
39 0.161 0.002 0.000 0.163
40 0.155 0.006 0.000 0.162
41 0.156 0.006 0.000 0.162
42 0.152 0.001 0.000 0.153
43 0.153 0.001 0.000 0.153
44 0.154 0.001 0.000 0.155
45 0.150 0.001 0.000 0.151
46 0.155 0.001 0.000 0.155
47 0.152 0.001 0.000 0.153
48 0.160 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.162 0.004 0.000 0.166
51 0.167 0.005 0.000 0.172
52 0.160 0.002 0.000 0.162
53 0.161 0.002 0.000 0.163
54 0.150 0.006 0.000 0.156
55 0.168 0.002 0.000 0.170
56 0.159 0.002 0.000 0.162
57 0.167 0.002 0.000 0.169
58 0.161 0.002 0.000 0.163
59 0.162 0.002 0.000 0.164
60 0.161 0.002 0.000 0.164
61 0.154 0.006 0.000 0.160
62 0.154 0.006 0.000 0.160
63 0.152 0.001 0.000 0.152
64 0.155 0.001 0.000 0.156
65 0.151 0.001 0.000 0.152
66 0.150 0.001 0.000 0.151
67 0.153 0.001 0.000 0.153
68 0.150 0.001 0.000 0.151
69 0.164 0.004 0.000 0.169
70 0.165 0.004 0.000 0.169
71 0.159 0.004 0.000 0.163
72 0.160 0.004 0.000 0.164
--------------------------------------------------
tot 33.16 55.86 3.06 92.07
total amount of memory used by VASP MPI-rank0 563013. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7981. 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): 714.773
User time (sec): 626.775
System time (sec): 87.998
Elapsed time (sec): 714.724
Maximum memory used (kb): 1304368.
Average memory used (kb): N/A
Minor page faults: 370548
Major page faults: 0
Voluntary context switches: 13698