./iterations/neb0_image06_iter12_OUTCAR.out output for 3: 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
running
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 00:45:22
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 0.215 0.527 0.327- 31 1.10 32 1.10 8 1.86 7 1.89
2 0.267 0.397 0.278- 34 1.10 35 1.10 36 1.10 7 1.87
3 0.137 0.456 0.228- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.645 0.639 0.486- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.549 0.582 0.489- 56 1.10 57 1.10 55 1.10 12 1.86
6 0.595 0.776 0.486- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.269 0.490 0.285- 17 1.65 18 1.65 2 1.87 1 1.89
8 0.169 0.535 0.246- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.361 0.539 0.361- 42 1.49 43 1.49 18 1.65 25 1.75
10 0.450 0.474 0.361- 45 1.49 44 1.50 27 1.73 25 1.74
11 0.375 0.422 0.486- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.606 0.575 0.438- 22 1.65 21 1.66 5 1.86 4 1.88
13 0.642 0.726 0.441- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.636 0.423 0.434- 64 1.49 63 1.50 22 1.64 28 1.74
15 0.571 0.321 0.364- 66 1.49 65 1.49 30 1.73 28 1.75
16 0.565 0.367 0.559- 68 1.49 67 1.49 29 1.72 28 1.76
17 0.282 0.523 0.187- 33 0.98 7 1.65
18 0.309 0.510 0.356- 9 1.65 7 1.65
19 0.193 0.561 0.151- 40 0.97 8 1.68
20 0.133 0.596 0.273- 41 0.97 8 1.67
21 0.603 0.584 0.329- 54 0.98 12 1.66
22 0.625 0.500 0.462- 14 1.64 12 1.65
23 0.638 0.715 0.331- 61 0.97 13 1.68
24 0.690 0.767 0.457- 62 0.97 13 1.67
25 0.396 0.476 0.403- 10 1.74 9 1.75 11 1.76
26 0.346 0.460 0.571- 48 1.02 49 1.02 11 1.72
27 0.471 0.555 0.366- 51 1.02 50 1.02 10 1.73
28 0.590 0.370 0.453- 14 1.74 15 1.75 16 1.76
29 0.601 0.386 0.646- 69 1.02 70 1.02 16 1.72
30 0.606 0.258 0.327- 71 1.02 72 1.02 15 1.73
31 0.204 0.498 0.385- 1 1.10
32 0.223 0.578 0.351- 1 1.10
33 0.257 0.543 0.156- 17 0.98
34 0.262 0.374 0.344- 2 1.10
35 0.299 0.378 0.251- 2 1.10
36 0.241 0.380 0.233- 2 1.10
37 0.111 0.462 0.178- 3 1.10
38 0.122 0.438 0.290- 3 1.10
39 0.160 0.416 0.204- 3 1.10
40 0.175 0.584 0.108- 19 0.97
41 0.105 0.584 0.299- 20 0.97
42 0.377 0.559 0.271- 9 1.49
43 0.360 0.598 0.422- 9 1.49
44 0.474 0.422 0.414- 10 1.50
45 0.452 0.457 0.265- 10 1.49
46 0.344 0.373 0.445- 11 1.49
47 0.415 0.388 0.525- 11 1.49
48 0.315 0.476 0.560- 26 1.02
49 0.362 0.490 0.615- 26 1.02
50 0.495 0.569 0.322- 27 1.02
51 0.476 0.577 0.426- 27 1.02
52 0.641 0.641 0.559- 4 1.10
53 0.679 0.620 0.474- 4 1.10
54 0.615 0.626 0.307- 21 0.98
55 0.549 0.572 0.561- 5 1.10
56 0.528 0.544 0.457- 5 1.10
57 0.534 0.631 0.477- 5 1.10
58 0.594 0.827 0.456- 6 1.10
59 0.597 0.782 0.559- 6 1.10
60 0.563 0.752 0.471- 6 1.10
61 0.646 0.752 0.293- 23 0.97
62 0.690 0.802 0.501- 24 0.97
63 0.647 0.418 0.338- 14 1.50
64 0.675 0.402 0.489- 14 1.49
65 0.529 0.289 0.397- 15 1.49
66 0.562 0.364 0.285- 15 1.49
67 0.528 0.417 0.565- 16 1.49
68 0.548 0.298 0.571- 16 1.49
69 0.607 0.434 0.661- 29 1.02
70 0.628 0.357 0.659- 29 1.02
71 0.630 0.270 0.283- 30 1.02
72 0.615 0.221 0.368- 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)
0.215499180 0.526800120 0.326678320
0.267480330 0.396638860 0.277870860
0.137258680 0.455563120 0.227949470
0.644800360 0.639076420 0.485947520
0.549084020 0.581841560 0.488629830
0.594754880 0.776122320 0.485834680
0.269440140 0.489828600 0.284904870
0.168803450 0.535264670 0.245690480
0.360912210 0.539029120 0.360941100
0.449577690 0.474113890 0.361009530
0.375222730 0.421932340 0.485519480
0.605566510 0.575307730 0.438325950
0.642336770 0.725641950 0.441095680
0.635510290 0.422557250 0.434482790
0.570687720 0.321088520 0.364095950
0.565435980 0.367090650 0.558962880
0.282030210 0.522908200 0.187084760
0.309427180 0.510148480 0.355813190
0.193319380 0.561168800 0.151466580
0.133460840 0.596363970 0.272639490
0.602751270 0.583516870 0.328591580
0.624948060 0.500409450 0.462315600
0.638080320 0.714872280 0.330614480
0.689921400 0.767041200 0.456811970
0.395505590 0.476055780 0.402694870
0.346107500 0.459712180 0.570822230
0.470589590 0.554567270 0.365633690
0.590196010 0.370348920 0.452557990
0.600718610 0.385805070 0.645773960
0.605652950 0.258410550 0.326679500
0.203893300 0.498190870 0.385168180
0.223344530 0.577629850 0.350868370
0.256500010 0.543026080 0.156332980
0.262318020 0.373653660 0.343706040
0.299193420 0.377604190 0.251105310
0.240698660 0.379534790 0.233182240
0.110741420 0.461769010 0.177897410
0.121729810 0.437829940 0.290148800
0.159673200 0.415772820 0.204341260
0.174811710 0.584218480 0.108222760
0.105069350 0.584057890 0.298720480
0.377271150 0.558995330 0.271099060
0.359769330 0.597846230 0.421994950
0.474089390 0.422441300 0.414156160
0.452197520 0.457003880 0.264655780
0.343791990 0.372766930 0.445109900
0.414724020 0.387670100 0.524615620
0.314515060 0.476196350 0.559822860
0.362126740 0.490101610 0.614762860
0.494632350 0.569037240 0.322029740
0.476352830 0.576531590 0.425565710
0.640556650 0.640548760 0.558989050
0.678821100 0.620288800 0.473526150
0.615207700 0.625777760 0.306640060
0.548600450 0.571561990 0.560608240
0.527956680 0.543928070 0.457004800
0.533981860 0.631042150 0.476616530
0.593990520 0.826563030 0.456441820
0.596806650 0.781645920 0.558781450
0.562681640 0.751982240 0.470656770
0.646061650 0.752301550 0.292684580
0.690296700 0.802083320 0.501413910
0.647050670 0.417528640 0.337682890
0.674696590 0.402239080 0.489250610
0.528879740 0.289197400 0.396953850
0.562465930 0.364026240 0.284561790
0.528303190 0.416506000 0.565497930
0.548301900 0.297606300 0.570858420
0.607289670 0.434414540 0.661031100
0.627765570 0.356712700 0.659190340
0.630257760 0.269548940 0.282508410
0.615181620 0.220695240 0.367963710
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)
0.21549918 0.52680012 0.32667832
0.26748033 0.39663886 0.27787086
0.13725868 0.45556312 0.22794947
0.64480036 0.63907642 0.48594752
0.54908402 0.58184156 0.48862983
0.59475488 0.77612232 0.48583468
0.26944014 0.48982860 0.28490487
0.16880345 0.53526467 0.24569048
0.36091221 0.53902912 0.36094110
0.44957769 0.47411389 0.36100953
0.37522273 0.42193234 0.48551948
0.60556651 0.57530773 0.43832595
0.64233677 0.72564195 0.44109568
0.63551029 0.42255725 0.43448279
0.57068772 0.32108852 0.36409595
0.56543598 0.36709065 0.55896288
0.28203021 0.52290820 0.18708476
0.30942718 0.51014848 0.35581319
0.19331938 0.56116880 0.15146658
0.13346084 0.59636397 0.27263949
0.60275127 0.58351687 0.32859158
0.62494806 0.50040945 0.46231560
0.63808032 0.71487228 0.33061448
0.68992140 0.76704120 0.45681197
0.39550559 0.47605578 0.40269487
0.34610750 0.45971218 0.57082223
0.47058959 0.55456727 0.36563369
0.59019601 0.37034892 0.45255799
0.60071861 0.38580507 0.64577396
0.60565295 0.25841055 0.32667950
0.20389330 0.49819087 0.38516818
0.22334453 0.57762985 0.35086837
0.25650001 0.54302608 0.15633298
0.26231802 0.37365366 0.34370604
0.29919342 0.37760419 0.25110531
0.24069866 0.37953479 0.23318224
0.11074142 0.46176901 0.17789741
0.12172981 0.43782994 0.29014880
0.15967320 0.41577282 0.20434126
0.17481171 0.58421848 0.10822276
0.10506935 0.58405789 0.29872048
0.37727115 0.55899533 0.27109906
0.35976933 0.59784623 0.42199495
0.47408939 0.42244130 0.41415616
0.45219752 0.45700388 0.26465578
0.34379199 0.37276693 0.44510990
0.41472402 0.38767010 0.52461562
0.31451506 0.47619635 0.55982286
0.36212674 0.49010161 0.61476286
0.49463235 0.56903724 0.32202974
0.47635283 0.57653159 0.42556571
0.64055665 0.64054876 0.55898905
0.67882110 0.62028880 0.47352615
0.61520770 0.62577776 0.30664006
0.54860045 0.57156199 0.56060824
0.52795668 0.54392807 0.45700480
0.53398186 0.63104215 0.47661653
0.59399052 0.82656303 0.45644182
0.59680665 0.78164592 0.55878145
0.56268164 0.75198224 0.47065677
0.64606165 0.75230155 0.29268458
0.69029670 0.80208332 0.50141391
0.64705067 0.41752864 0.33768289
0.67469659 0.40223908 0.48925061
0.52887974 0.28919740 0.39695385
0.56246593 0.36402624 0.28456179
0.52830319 0.41650600 0.56549793
0.54830190 0.29760630 0.57085842
0.60728967 0.43441454 0.66103110
0.62776557 0.35671270 0.65919034
0.63025776 0.26954894 0.28250841
0.61518162 0.22069524 0.36796371
position of ions in cartesian coordinates (Angst):
6.46497540 10.53600240 4.90017480
8.02440990 7.93277720 4.16806290
4.11776040 9.11126240 3.41924205
19.34401080 12.78152840 7.28921280
16.47252060 11.63683120 7.32944745
17.84264640 15.52244640 7.28752020
8.08320420 9.79657200 4.27357305
5.06410350 10.70529340 3.68535720
10.82736630 10.78058240 5.41411650
13.48733070 9.48227780 5.41514295
11.25668190 8.43864680 7.28279220
18.16699530 11.50615460 6.57488925
19.27010310 14.51283900 6.61643520
19.06530870 8.45114500 6.51724185
17.12063160 6.42177040 5.46143925
16.96307940 7.34181300 8.38444320
8.46090630 10.45816400 2.80627140
9.28281540 10.20296960 5.33719785
5.79958140 11.22337600 2.27199870
4.00382520 11.92727940 4.08959235
18.08253810 11.67033740 4.92887370
18.74844180 10.00818900 6.93473400
19.14240960 14.29744560 4.95921720
20.69764200 15.34082400 6.85217955
11.86516770 9.52111560 6.04042305
10.38322500 9.19424360 8.56233345
14.11768770 11.09134540 5.48450535
17.70588030 7.40697840 6.78836985
18.02155830 7.71610140 9.68660940
18.16958850 5.16821100 4.90019250
6.11679900 9.96381740 5.77752270
6.70033590 11.55259700 5.26302555
7.69500030 10.86052160 2.34499470
7.86954060 7.47307320 5.15559060
8.97580260 7.55208380 3.76657965
7.22095980 7.59069580 3.49773360
3.32224260 9.23538020 2.66846115
3.65189430 8.75659880 4.35223200
4.79019600 8.31545640 3.06511890
5.24435130 11.68436960 1.62334140
3.15208050 11.68115780 4.48080720
11.31813450 11.17990660 4.06648590
10.79307990 11.95692460 6.32992425
14.22268170 8.44882600 6.21234240
13.56592560 9.14007760 3.96983670
10.31375970 7.45533860 6.67664850
12.44172060 7.75340200 7.86923430
9.43545180 9.52392700 8.39734290
10.86380220 9.80203220 9.22144290
14.83897050 11.38074480 4.83044610
14.29058490 11.53063180 6.38348565
19.21669950 12.81097520 8.38483575
20.36463300 12.40577600 7.10289225
18.45623100 12.51555520 4.59960090
16.45801350 11.43123980 8.40912360
15.83870040 10.87856140 6.85507200
16.01945580 12.62084300 7.14924795
17.81971560 16.53126060 6.84662730
17.90419950 15.63291840 8.38172175
16.88044920 15.03964480 7.05985155
19.38184950 15.04603100 4.39026870
20.70890100 16.04166640 7.52120865
19.41152010 8.35057280 5.06524335
20.24089770 8.04478160 7.33875915
15.86639220 5.78394800 5.95430775
16.87397790 7.28052480 4.26842685
15.84909570 8.33012000 8.48246895
16.44905700 5.95212600 8.56287630
18.21869010 8.68829080 9.91546650
18.83296710 7.13425400 9.88785510
18.90773280 5.39097880 4.23762615
18.45544860 4.41390480 5.51945565
--------------------------------------------------------------------------------------------------------
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 563018. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7986. 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 1423 (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) : 0.1451381E+04 (-0.4422603E+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 = 14857.76826871
-Hartree energ DENC = -20373.43393105
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.27838140
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.00578403
eigenvalues EBANDS = -1103.07608653
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1451.38080069 eV
energy without entropy = 1451.38658472 energy(sigma->0) = 1451.38272870
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 426
total energy-change (2. order) :-0.1223575E+04 (-0.1147532E+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 = 14857.76826871
-Hartree energ DENC = -20373.43393105
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.27838140
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05458989
eigenvalues EBANDS = -2326.71131196
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 227.80594918 eV
energy without entropy = 227.75135929 energy(sigma->0) = 227.78775255
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.5931484E+03 (-0.5898386E+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 = 14857.76826871
-Hartree energ DENC = -20373.43393105
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.27838140
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03146385
eigenvalues EBANDS = -2919.83658918
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -365.34245408 eV
energy without entropy = -365.37391793 energy(sigma->0) = -365.35294203
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.6784178E+02 (-0.6758751E+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 = 14857.76826871
-Hartree energ DENC = -20373.43393105
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.27838140
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03896480
eigenvalues EBANDS = -2987.68587426
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.18423820 eV
energy without entropy = -433.22320301 energy(sigma->0) = -433.19722647
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1483009E+01 (-0.1480601E+01)
number of electron 184.0000049 magnetization
augmentation part 8.2891529 magnetization
Broyden mixing:
rms(total) = 0.42657E+01 rms(broyden)= 0.42632E+01
rms(prec ) = 0.44254E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14857.76826871
-Hartree energ DENC = -20373.43393105
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.27838140
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03937199
eigenvalues EBANDS = -2989.16929036
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.66724713 eV
energy without entropy = -434.70661911 energy(sigma->0) = -434.68037112
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4583872E+02 (-0.1484266E+02)
number of electron 184.0000033 magnetization
augmentation part 6.3923601 magnetization
Broyden mixing:
rms(total) = 0.20824E+01 rms(broyden)= 0.20816E+01
rms(prec ) = 0.21207E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1509
1.1509
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14857.76826871
-Hartree energ DENC = -20801.79141242
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.52982969
PAW double counting = 10132.26168733 -9986.77645781
entropy T*S EENTRO = 0.04900739
eigenvalues EBANDS = -2535.11115955
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.82853105 eV
energy without entropy = -388.87753844 energy(sigma->0) = -388.84486684
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3438865E+01 (-0.1332913E+01)
number of electron 184.0000032 magnetization
augmentation part 6.1019543 magnetization
Broyden mixing:
rms(total) = 0.10419E+01 rms(broyden)= 0.10417E+01
rms(prec ) = 0.10672E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2870
1.2870 1.2870
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14857.76826871
-Hartree energ DENC = -20944.68336304
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.69283982
PAW double counting = 15040.25772022 -14895.49553012
entropy T*S EENTRO = 0.03287753
eigenvalues EBANDS = -2396.20418524
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.38966653 eV
energy without entropy = -385.42254405 energy(sigma->0) = -385.40062570
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.1445288E+01 (-0.2457922E+00)
number of electron 184.0000034 magnetization
augmentation part 6.1978490 magnetization
Broyden mixing:
rms(total) = 0.43506E+00 rms(broyden)= 0.43498E+00
rms(prec ) = 0.45423E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4672
2.2567 1.0724 1.0724
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14857.76826871
-Hartree energ DENC = -21018.64855238
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.66488651
PAW double counting = 17271.34937131 -17126.80227589
entropy T*S EENTRO = 0.03378072
eigenvalues EBANDS = -2324.55156342
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.94437884 eV
energy without entropy = -383.97815956 energy(sigma->0) = -383.95563908
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5406966E+00 (-0.1500785E+00)
number of electron 184.0000034 magnetization
augmentation part 6.1701832 magnetization
Broyden mixing:
rms(total) = 0.12583E+00 rms(broyden)= 0.12570E+00
rms(prec ) = 0.14426E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3251
2.2890 1.1224 0.9445 0.9445
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14857.76826871
-Hartree energ DENC = -21100.74317634
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.78933334
PAW double counting = 18945.67004759 -18801.43037359
entropy T*S EENTRO = 0.01536105
eigenvalues EBANDS = -2245.71484860
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40368223 eV
energy without entropy = -383.41904328 energy(sigma->0) = -383.40880258
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.8324878E-01 (-0.1552061E-01)
number of electron 184.0000033 magnetization
augmentation part 6.1604384 magnetization
Broyden mixing:
rms(total) = 0.10987E+00 rms(broyden)= 0.10980E+00
rms(prec ) = 0.12796E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2593
2.2565 1.2049 0.9155 0.9598 0.9598
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14857.76826871
-Hartree energ DENC = -21119.38819358
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.28456985
PAW double counting = 19026.60311606 -18882.33555820
entropy T*S EENTRO = 0.04424168
eigenvalues EBANDS = -2227.53858357
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.32043345 eV
energy without entropy = -383.36467513 energy(sigma->0) = -383.33518068
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.1339575E-01 (-0.5111541E-01)
number of electron 184.0000033 magnetization
augmentation part 6.1614060 magnetization
Broyden mixing:
rms(total) = 0.76580E-01 rms(broyden)= 0.76399E-01
rms(prec ) = 0.91447E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1760
2.2703 1.3508 0.9712 0.9712 0.7460 0.7460
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14857.76826871
-Hartree energ DENC = -21130.71319775
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.45220741
PAW double counting = 19020.84206750 -18876.53020188
entropy T*S EENTRO = 0.03296247
eigenvalues EBANDS = -2216.40084977
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.30703771 eV
energy without entropy = -383.34000018 energy(sigma->0) = -383.31802520
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.2574174E-01 (-0.4506353E-02)
number of electron 184.0000034 magnetization
augmentation part 6.1579536 magnetization
Broyden mixing:
rms(total) = 0.67107E-01 rms(broyden)= 0.67043E-01
rms(prec ) = 0.81172E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1482
2.2547 1.3416 1.1214 1.1214 0.9533 0.6226 0.6226
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14857.76826871
-Hartree energ DENC = -21142.43242940
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.70687615
PAW double counting = 19044.98161836 -18900.64568434
entropy T*S EENTRO = 0.04094475
eigenvalues EBANDS = -2204.94259580
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.28129597 eV
energy without entropy = -383.32224072 energy(sigma->0) = -383.29494422
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.7736354E-02 (-0.1105889E-01)
number of electron 184.0000033 magnetization
augmentation part 6.1573478 magnetization
Broyden mixing:
rms(total) = 0.86528E-01 rms(broyden)= 0.86381E-01
rms(prec ) = 0.98845E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1694
2.1990 2.1990 1.0937 1.0937 0.8075 0.7844 0.7844 0.3934
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14857.76826871
-Hartree energ DENC = -21151.31052914
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.84466901
PAW double counting = 19036.71235825 -18892.35414661
entropy T*S EENTRO = 0.04782392
eigenvalues EBANDS = -2196.22370936
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.27355962 eV
energy without entropy = -383.32138354 energy(sigma->0) = -383.28950092
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 381
total energy-change (2. order) : 0.2097568E-01 (-0.4777229E-02)
number of electron 184.0000033 magnetization
augmentation part 6.1535156 magnetization
Broyden mixing:
rms(total) = 0.43129E-01 rms(broyden)= 0.42821E-01
rms(prec ) = 0.53162E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1885
2.5199 2.5199 0.7062 0.7062 1.0964 1.0964 0.8176 0.8176 0.4160
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14857.76826871
-Hartree energ DENC = -21166.27772442
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.06995586
PAW double counting = 19007.06582011 -18862.66606593
entropy T*S EENTRO = 0.04758951
eigenvalues EBANDS = -2181.50213337
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.25258393 eV
energy without entropy = -383.30017345 energy(sigma->0) = -383.26844710
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.3075656E-02 (-0.2899854E-02)
number of electron 184.0000033 magnetization
augmentation part 6.1529683 magnetization
Broyden mixing:
rms(total) = 0.20980E-01 rms(broyden)= 0.20871E-01
rms(prec ) = 0.29993E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1830
2.6848 2.6848 1.1153 1.1153 0.6933 0.6933 0.8993 0.8993 0.6420 0.4025
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14857.76826871
-Hartree energ DENC = -21179.27316969
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27002567
PAW double counting = 19001.43769931 -18857.01414308
entropy T*S EENTRO = 0.04822744
eigenvalues EBANDS = -2168.72812223
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.24950828 eV
energy without entropy = -383.29773571 energy(sigma->0) = -383.26558409
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.3061479E-02 (-0.7162372E-03)
number of electron 184.0000033 magnetization
augmentation part 6.1509988 magnetization
Broyden mixing:
rms(total) = 0.24139E-01 rms(broyden)= 0.24089E-01
rms(prec ) = 0.30114E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1936
3.0000 2.5780 1.2117 1.2117 0.9980 0.9980 0.7529 0.7529 0.6139 0.6139
0.3991
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14857.76826871
-Hartree energ DENC = -21187.58914285
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.37590603
PAW double counting = 18992.75750548 -18848.32556750
entropy T*S EENTRO = 0.05005210
eigenvalues EBANDS = -2160.53129733
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.25256976 eV
energy without entropy = -383.30262186 energy(sigma->0) = -383.26925379
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.6437012E-02 (-0.6444846E-03)
number of electron 184.0000033 magnetization
augmentation part 6.1508663 magnetization
Broyden mixing:
rms(total) = 0.15175E-01 rms(broyden)= 0.15118E-01
rms(prec ) = 0.20875E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2896
3.6840 2.5620 1.5354 1.5354 1.0724 1.0724 0.7334 0.7334 0.7607 0.7607
0.6263 0.3990
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14857.76826871
-Hartree energ DENC = -21194.83480264
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.43524683
PAW double counting = 18980.86602902 -18836.42749436
entropy T*S EENTRO = 0.05142136
eigenvalues EBANDS = -2153.35938128
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.25900677 eV
energy without entropy = -383.31042813 energy(sigma->0) = -383.27614722
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1564375E-01 (-0.1999777E-02)
number of electron 184.0000033 magnetization
augmentation part 6.1505182 magnetization
Broyden mixing:
rms(total) = 0.55535E-01 rms(broyden)= 0.55399E-01
rms(prec ) = 0.60531E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2086
3.7474 2.5483 1.5361 1.5361 1.0909 1.0909 0.7350 0.7350 0.8956 0.6213
0.6213 0.3969 0.1576
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14857.76826871
-Hartree energ DENC = -21204.71887644
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.49385411
PAW double counting = 18964.85948511 -18820.41166734
entropy T*S EENTRO = 0.04910376
eigenvalues EBANDS = -2143.55652402
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.27465052 eV
energy without entropy = -383.32375427 energy(sigma->0) = -383.29101844
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.2532793E-02 (-0.5626379E-03)
number of electron 184.0000033 magnetization
augmentation part 6.1514482 magnetization
Broyden mixing:
rms(total) = 0.35292E-01 rms(broyden)= 0.35280E-01
rms(prec ) = 0.38417E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1526
3.8243 2.5288 1.5236 1.5236 1.0920 1.0920 0.7409 0.7409 0.7985 0.6217
0.6217 0.3974 0.3154 0.3154
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14857.76826871
-Hartree energ DENC = -21205.24308178
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.49895126
PAW double counting = 18963.96033448 -18819.51130402
entropy T*S EENTRO = 0.04927132
eigenvalues EBANDS = -2143.03626329
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.27211772 eV
energy without entropy = -383.32138904 energy(sigma->0) = -383.28854150
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1526658E-02 (-0.6397198E-04)
number of electron 184.0000033 magnetization
augmentation part 6.1505932 magnetization
Broyden mixing:
rms(total) = 0.25459E-01 rms(broyden)= 0.25447E-01
rms(prec ) = 0.28124E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2584
4.6369 2.5035 2.2529 1.2738 1.0769 1.0769 0.8827 0.8827 0.7370 0.7370
0.8988 0.6393 0.6393 0.4003 0.2387
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14857.76826871
-Hartree energ DENC = -21206.16133759
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.50854943
PAW double counting = 18967.16197961 -18822.71515105
entropy T*S EENTRO = 0.04915861
eigenvalues EBANDS = -2142.12681769
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.27364438 eV
energy without entropy = -383.32280300 energy(sigma->0) = -383.29003059
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.7339784E-02 (-0.1457929E-03)
number of electron 184.0000033 magnetization
augmentation part 6.1505041 magnetization
Broyden mixing:
rms(total) = 0.19022E-01 rms(broyden)= 0.19017E-01
rms(prec ) = 0.21030E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2626
4.8154 2.4957 1.8923 1.8923 1.1094 1.1094 0.9234 0.9234 0.7413 0.7413
0.9482 0.6738 0.6738 0.6151 0.4011 0.2451
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14857.76826871
-Hartree energ DENC = -21209.99010957
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.52562280
PAW double counting = 18970.50829648 -18826.06165460
entropy T*S EENTRO = 0.04929172
eigenvalues EBANDS = -2138.32240531
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.28098417 eV
energy without entropy = -383.33027589 energy(sigma->0) = -383.29741474
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 381
total energy-change (2. order) :-0.5613005E-02 (-0.1266641E-03)
number of electron 184.0000033 magnetization
augmentation part 6.1498207 magnetization
Broyden mixing:
rms(total) = 0.65949E-02 rms(broyden)= 0.64988E-02
rms(prec ) = 0.76299E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2826
5.3663 2.5125 2.1044 1.6906 1.0033 1.0033 1.1305 1.1305 1.0510 0.7409
0.7409 0.7255 0.7255 0.6172 0.6172 0.4008 0.2443
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14857.76826871
-Hartree energ DENC = -21211.53600465
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.52949497
PAW double counting = 18973.91227495 -18829.46622412
entropy T*S EENTRO = 0.05010421
eigenvalues EBANDS = -2136.78621684
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.28659717 eV
energy without entropy = -383.33670138 energy(sigma->0) = -383.30329857
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.3669268E-02 (-0.3128967E-04)
number of electron 184.0000033 magnetization
augmentation part 6.1497043 magnetization
Broyden mixing:
rms(total) = 0.73877E-02 rms(broyden)= 0.73841E-02
rms(prec ) = 0.84292E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3338
5.9506 2.6177 2.5333 1.2947 1.2947 1.2723 1.2723 0.9819 0.9819 0.7355
0.7355 0.9092 0.7495 0.7495 0.6424 0.6424 0.4009 0.2445
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14857.76826871
-Hartree energ DENC = -21212.65587431
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.52915067
PAW double counting = 18972.81410767 -18828.36729248
entropy T*S EENTRO = 0.05006711
eigenvalues EBANDS = -2135.67039941
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.29026644 eV
energy without entropy = -383.34033355 energy(sigma->0) = -383.30695548
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.3654753E-02 (-0.2092923E-04)
number of electron 184.0000033 magnetization
augmentation part 6.1496701 magnetization
Broyden mixing:
rms(total) = 0.44600E-02 rms(broyden)= 0.44571E-02
rms(prec ) = 0.51342E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4263
6.8997 3.0581 2.3402 1.8838 1.8838 1.2711 0.9474 0.9474 1.0754 1.0754
0.7384 0.7384 0.8001 0.7311 0.7311 0.6662 0.6662 0.4009 0.2445
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14857.76826871
-Hartree energ DENC = -21213.60433683
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.52801349
PAW double counting = 18972.93088788 -18828.48451732
entropy T*S EENTRO = 0.05014676
eigenvalues EBANDS = -2134.72408947
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.29392119 eV
energy without entropy = -383.34406795 energy(sigma->0) = -383.31063678
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.2955786E-02 (-0.5179670E-04)
number of electron 184.0000033 magnetization
augmentation part 6.1501384 magnetization
Broyden mixing:
rms(total) = 0.55896E-02 rms(broyden)= 0.55594E-02
rms(prec ) = 0.62378E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4096
6.9417 3.0293 2.3342 2.0450 2.0450 1.2021 1.1244 1.1244 0.9580 0.9580
0.7364 0.7364 0.8988 0.7289 0.7289 0.7153 0.6201 0.6201 0.4009 0.2445
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14857.76826871
-Hartree energ DENC = -21214.13555894
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.52059504
PAW double counting = 18971.74033464 -18827.29287869
entropy T*S EENTRO = 0.05048501
eigenvalues EBANDS = -2134.18982833
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.29687698 eV
energy without entropy = -383.34736198 energy(sigma->0) = -383.31370531
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1484196E-02 (-0.1444016E-04)
number of electron 184.0000033 magnetization
augmentation part 6.1501016 magnetization
Broyden mixing:
rms(total) = 0.15524E-02 rms(broyden)= 0.15382E-02
rms(prec ) = 0.17599E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4858
7.4556 3.8140 2.4423 2.4423 1.5958 1.5958 1.3625 0.9422 0.9422 1.0658
1.0658 0.7380 0.7380 0.9028 0.7512 0.7512 0.6834 0.6335 0.6335 0.4009
0.2445
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14857.76826871
-Hartree energ DENC = -21214.24159358
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.51846465
PAW double counting = 18972.54973333 -18828.10217876
entropy T*S EENTRO = 0.05043434
eigenvalues EBANDS = -2134.08319546
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.29836117 eV
energy without entropy = -383.34879552 energy(sigma->0) = -383.31517262
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1134614E-02 (-0.1243505E-04)
number of electron 184.0000033 magnetization
augmentation part 6.1499323 magnetization
Broyden mixing:
rms(total) = 0.32938E-02 rms(broyden)= 0.32837E-02
rms(prec ) = 0.35618E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4806
7.5530 4.0816 2.4840 2.4840 1.6551 1.6551 1.2867 0.9439 0.9439 0.7376
0.7376 1.0622 1.0622 0.7925 0.7925 0.8439 0.7649 0.7649 0.6417 0.6417
0.4009 0.2445
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14857.76826871
-Hartree energ DENC = -21214.39641270
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.51713383
PAW double counting = 18973.48071829 -18829.03342336
entropy T*S EENTRO = 0.05052562
eigenvalues EBANDS = -2133.92801178
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.29949579 eV
energy without entropy = -383.35002141 energy(sigma->0) = -383.31633766
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 273
total energy-change (2. order) :-0.3330647E-03 (-0.1586167E-05)
number of electron 184.0000033 magnetization
augmentation part 6.1499451 magnetization
Broyden mixing:
rms(total) = 0.25310E-02 rms(broyden)= 0.25308E-02
rms(prec ) = 0.27495E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5122
7.8745 4.4564 2.5432 2.5432 1.7915 1.7915 1.0607 1.0607 0.9484 0.9484
0.7384 0.7384 1.1258 1.0534 1.0534 0.9377 0.7453 0.7453 0.7057 0.6364
0.6364 0.4009 0.2445
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14857.76826871
-Hartree energ DENC = -21214.42340482
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.51592850
PAW double counting = 18973.10796804 -18828.66053923
entropy T*S EENTRO = 0.05049804
eigenvalues EBANDS = -2133.90025369
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.29982885 eV
energy without entropy = -383.35032689 energy(sigma->0) = -383.31666153
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 246
total energy-change (2. order) :-0.2969715E-03 (-0.2090786E-05)
number of electron 184.0000033 magnetization
augmentation part 6.1500148 magnetization
Broyden mixing:
rms(total) = 0.12534E-02 rms(broyden)= 0.12507E-02
rms(prec ) = 0.13646E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5605
8.1348 4.9780 2.5576 2.5576 2.1425 2.1425 1.1617 1.1617 0.9351 0.9351
0.7383 0.7383 1.0917 1.0743 1.0743 0.9408 0.9408 0.7474 0.7474 0.7344
0.6358 0.6358 0.4009 0.2445
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14857.76826871
-Hartree energ DENC = -21214.45458475
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.51475821
PAW double counting = 18972.88006567 -18828.43248258
entropy T*S EENTRO = 0.05048259
eigenvalues EBANDS = -2133.86833928
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.30012582 eV
energy without entropy = -383.35060842 energy(sigma->0) = -383.31695335
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.2033328E-03 (-0.7604416E-06)
number of electron 184.0000033 magnetization
augmentation part 6.1500119 magnetization
Broyden mixing:
rms(total) = 0.68711E-03 rms(broyden)= 0.68486E-03
rms(prec ) = 0.75874E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5627
8.4251 5.2113 2.7107 2.7107 1.8235 1.8235 1.3883 1.3883 1.1312 1.1312
0.9402 0.9402 0.7382 0.7382 1.0601 1.0601 0.7593 0.7593 0.8415 0.7835
0.7835 0.6367 0.6367 0.4009 0.2445
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14857.76826871
-Hartree energ DENC = -21214.48572871
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.51472525
PAW double counting = 18973.10704436 -18828.65955830
entropy T*S EENTRO = 0.05046106
eigenvalues EBANDS = -2133.83724712
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.30032916 eV
energy without entropy = -383.35079022 energy(sigma->0) = -383.31714951
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.6412797E-04 (-0.4662247E-06)
number of electron 184.0000033 magnetization
augmentation part 6.1499933 magnetization
Broyden mixing:
rms(total) = 0.31154E-03 rms(broyden)= 0.30966E-03
rms(prec ) = 0.35012E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5559
8.4690 5.1566 2.6778 2.6778 1.9152 1.9152 1.5438 1.5438 1.2371 1.2371
0.9468 0.9468 0.7382 0.7382 1.0411 1.0411 0.8967 0.7581 0.7581 0.7974
0.7974 0.7052 0.6348 0.6348 0.4009 0.2445
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14857.76826871
-Hartree energ DENC = -21214.49785777
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.51464100
PAW double counting = 18972.93147324 -18828.48396747
entropy T*S EENTRO = 0.05042686
eigenvalues EBANDS = -2133.82508345
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.30039328 eV
energy without entropy = -383.35082015 energy(sigma->0) = -383.31720224
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.5210440E-04 (-0.1706122E-06)
number of electron 184.0000033 magnetization
augmentation part 6.1499974 magnetization
Broyden mixing:
rms(total) = 0.16021E-03 rms(broyden)= 0.15917E-03
rms(prec ) = 0.18620E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6243
8.5399 5.9924 3.0608 3.0608 2.2443 2.2443 1.3469 1.3469 1.3714 1.1366
1.1366 0.9440 0.9440 0.7383 0.7383 1.1004 1.1004 0.9308 0.9308 0.7515
0.7515 0.7682 0.7589 0.6359 0.6359 0.4009 0.2445
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14857.76826871
-Hartree energ DENC = -21214.50653286
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.51464209
PAW double counting = 18972.98452151 -18828.53702078
entropy T*S EENTRO = 0.05041268
eigenvalues EBANDS = -2133.81644232
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.30044539 eV
energy without entropy = -383.35085806 energy(sigma->0) = -383.31724961
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.5689273E-04 (-0.2583676E-06)
number of electron 184.0000033 magnetization
augmentation part 6.1499778 magnetization
Broyden mixing:
rms(total) = 0.19717E-03 rms(broyden)= 0.19683E-03
rms(prec ) = 0.21256E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5898
8.5774 5.9309 3.1440 2.5681 2.5681 1.9566 1.4723 1.4723 1.4092 1.1531
1.1531 0.9446 0.9446 0.7383 0.7383 1.0727 1.0727 0.9404 0.9404 0.7517
0.7517 0.4009 0.8705 0.6358 0.6358 0.7134 0.7134 0.2445
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14857.76826871
-Hartree energ DENC = -21214.51146509
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.51478466
PAW double counting = 18973.14334801 -18828.69590254
entropy T*S EENTRO = 0.05039873
eigenvalues EBANDS = -2133.81164037
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.30050228 eV
energy without entropy = -383.35090102 energy(sigma->0) = -383.31730186
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.3335443E-05 (-0.5879774E-07)
number of electron 184.0000033 magnetization
augmentation part 6.1499778 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14857.76826871
-Hartree energ DENC = -21214.51400447
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.51482063
PAW double counting = 18973.17051389 -18828.72307733
entropy T*S EENTRO = 0.05039824
eigenvalues EBANDS = -2133.80913089
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.30050562 eV
energy without entropy = -383.35090386 energy(sigma->0) = -383.31730503
--------------------------------------------------------------------------------------------------------
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 -57.5742 2 -57.4117 3 -57.9599 4 -57.6543 5 -57.5414
6 -58.0338 7 -93.0544 8 -93.5128 9 -93.0344 10 -92.7854
11 -92.7489 12 -93.1954 13 -93.5904 14 -93.1309 15 -92.7996
16 -92.7722 17 -79.3551 18 -79.6941 19 -80.4230 20 -80.2378
21 -79.5750 22 -79.8359 23 -80.5189 24 -80.3031 25 -71.9690
26 -72.1852 27 -72.2441 28 -71.9186 29 -72.1392 30 -72.2999
31 -41.6894 32 -41.5964 33 -43.3983 34 -41.2076 35 -41.1647
36 -41.2677 37 -41.7574 38 -41.7926 39 -41.7281 40 -44.7444
41 -44.6811 42 -39.7371 43 -39.7210 44 -39.7539 45 -39.7759
46 -39.6958 47 -39.7857 48 -42.8944 49 -42.9107 50 -42.9406
51 -43.0313 52 -41.7886 53 -41.7028 54 -43.5917 55 -41.4231
56 -41.4515 57 -41.5887 58 -41.8253 59 -41.8567 60 -41.8065
61 -44.8390 62 -44.7466 63 -39.9091 64 -39.8376 65 -39.8219
66 -39.8062 67 -39.7244 68 -39.7734 69 -42.8854 70 -42.8860
71 -43.0206 72 -43.0353
E-fermi : -5.1632 XC(G=0): -1.0269 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0782 2.00000
2 -24.9989 2.00000
3 -24.5267 2.00000
4 -24.4422 2.00000
5 -24.2030 2.00000
6 -24.0478 2.00000
7 -23.6923 2.00000
8 -23.5154 2.00000
9 -20.5779 2.00000
10 -20.4980 2.00000
11 -20.3326 2.00000
12 -20.3093 2.00000
13 -19.5556 2.00000
14 -19.5331 2.00000
15 -17.3235 2.00000
16 -17.2195 2.00000
17 -16.8619 2.00000
18 -16.6900 2.00000
19 -16.4609 2.00000
20 -16.2642 2.00000
21 -13.7376 2.00000
22 -13.5855 2.00000
23 -13.3893 2.00000
24 -13.2218 2.00000
25 -12.8187 2.00000
26 -12.7459 2.00000
27 -12.5807 2.00000
28 -12.5052 2.00000
29 -12.2794 2.00000
30 -12.1355 2.00000
31 -11.7215 2.00000
32 -11.6245 2.00000
33 -11.4303 2.00000
34 -11.3534 2.00000
35 -11.2942 2.00000
36 -11.2821 2.00000
37 -10.5735 2.00000
38 -10.5168 2.00000
39 -10.2631 2.00000
40 -10.1687 2.00000
41 -10.0449 2.00000
42 -9.9158 2.00000
43 -9.8704 2.00000
44 -9.7770 2.00000
45 -9.6745 2.00000
46 -9.6629 2.00000
47 -9.5721 2.00000
48 -9.5417 2.00000
49 -9.4394 2.00000
50 -9.3993 2.00000
51 -9.3139 2.00000
52 -9.2442 2.00000
53 -9.1670 2.00000
54 -9.0882 2.00000
55 -9.0628 2.00000
56 -8.9228 2.00000
57 -8.8328 2.00000
58 -8.6972 2.00000
59 -8.6464 2.00000
60 -8.6297 2.00000
61 -8.4809 2.00000
62 -8.4513 2.00000
63 -8.2133 2.00000
64 -8.1634 2.00000
65 -8.1189 2.00000
66 -8.0594 2.00000
67 -7.9164 2.00000
68 -7.9130 2.00000
69 -7.8682 2.00000
70 -7.7802 2.00000
71 -7.5332 2.00000
72 -7.4649 2.00000
73 -7.4488 2.00000
74 -7.3447 2.00000
75 -7.2063 2.00000
76 -7.1195 2.00000
77 -7.0533 2.00000
78 -7.0237 2.00000
79 -6.8938 2.00000
80 -6.8409 2.00000
81 -6.8003 2.00000
82 -6.7238 2.00000
83 -6.7176 2.00000
84 -6.5499 2.00000
85 -6.1234 2.00000
86 -6.0510 2.00000
87 -5.9344 2.00000
88 -5.8772 2.00001
89 -5.3738 2.05958
90 -5.3694 2.05608
91 -5.3274 1.99046
92 -5.2962 1.89388
93 -0.8341 -0.00000
94 -0.7563 -0.00000
95 -0.3775 -0.00000
96 -0.2864 -0.00000
97 -0.1861 -0.00000
98 -0.1081 -0.00000
99 -0.0398 -0.00000
100 0.0113 -0.00000
101 0.1590 -0.00000
102 0.2603 0.00000
103 0.2839 0.00000
104 0.3466 0.00000
105 0.3878 0.00000
106 0.4127 0.00000
107 0.5273 0.00000
108 0.5522 0.00000
109 0.5800 0.00000
110 0.6190 0.00000
111 0.6683 0.00000
112 0.6746 0.00000
113 0.6860 0.00000
114 0.7124 0.00000
115 0.7529 0.00000
116 0.7856 0.00000
117 0.8117 0.00000
118 0.8263 0.00000
119 0.8474 0.00000
120 0.8661 0.00000
121 0.9132 0.00000
122 0.9243 0.00000
123 0.9529 0.00000
124 1.0603 0.00000
125 1.0774 0.00000
126 1.0838 0.00000
127 1.0963 0.00000
128 1.1290 0.00000
129 1.1522 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
10.179 13.536 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.536 17.998 0.002 0.004 -0.001 -0.006 -0.014 0.005
0.001 0.002 -4.316 0.001 -0.003 8.445 -0.003 0.005
0.003 0.004 0.001 -4.313 0.001 -0.003 8.440 -0.002
-0.001 -0.001 -0.003 0.001 -4.309 0.005 -0.002 8.434
-0.004 -0.006 8.445 -0.003 0.005 -18.661 0.005 -0.009
-0.010 -0.014 -0.003 8.440 -0.002 0.005 -18.652 0.003
0.004 0.005 0.005 -0.002 8.434 -0.009 0.003 -18.639
total augmentation occupancy for first ion, spin component: 1
7.240 -3.066 0.101 0.203 -0.039 0.015 0.032 -0.006
-3.066 1.326 -0.076 -0.160 0.037 -0.008 -0.018 0.004
0.101 -0.076 1.590 -0.000 -0.004 0.137 -0.003 0.005
0.203 -0.160 -0.000 1.586 0.001 -0.003 0.131 -0.002
-0.039 0.037 -0.004 0.001 1.599 0.005 -0.002 0.124
0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001
0.032 -0.018 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.006 0.004 0.005 -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 4938.47142 4296.61555 5622.66853 686.80094 -460.67335 1308.51763
Hartree 6898.07616 6434.09008 7882.36846 586.93989 -389.48908 1255.59081
E(xc) -724.01490 -724.41530 -724.18817 0.27511 -0.30111 0.00268
Local -13827.08787-12719.96887-15473.35787 -1266.45768 828.40637 -2566.08219
n-local -65.34808 -62.86170 -64.61802 -0.35942 -0.21927 -1.59005
augment 10.91818 10.18966 10.07686 -0.33995 1.45307 -0.03551
Kinetic 2747.41445 2742.96914 2724.17688 -6.33694 21.09861 4.65756
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -8.8078933 -10.6186913 -10.1105814 0.5219417 0.2752489 1.0609279
in kB -1.5679785 -1.8903363 -1.7998827 0.0929159 0.0489997 0.1888661
external PRESSURE = -1.7527325 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 9000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.101E+03 -.309E+02 -.107E+03 -.997E+02 0.296E+02 0.103E+03 -.115E+01 0.136E+01 0.329E+01 -.268E-03 -.340E-04 0.835E-04
0.599E+02 0.183E+03 0.281E+02 -.596E+02 -.180E+03 -.278E+02 -.313E+00 -.303E+01 -.266E+00 -.157E-03 -.302E-03 -.172E-03
0.156E+03 0.112E+03 0.249E+02 -.154E+03 -.109E+03 -.247E+02 -.165E+01 -.259E+01 -.250E+00 -.161E-03 -.112E-04 -.235E-04
-.135E+03 -.323E+02 -.105E+03 0.132E+03 0.325E+02 0.103E+03 0.273E+01 -.184E+00 0.255E+01 0.230E-03 -.236E-03 0.182E-03
0.575E+02 -.690E+02 -.103E+03 -.546E+02 0.683E+02 0.102E+03 -.276E+01 0.617E+00 0.135E+01 0.889E-03 -.174E-03 0.661E-03
0.510E+02 -.153E+03 -.632E+02 -.488E+02 0.151E+03 0.620E+02 -.221E+01 0.165E+01 0.124E+01 0.165E-03 0.882E-04 0.242E-03
0.868E+02 0.550E+02 -.994E+00 -.890E+02 -.568E+02 -.602E+00 0.217E+01 0.181E+01 0.159E+01 -.257E-03 -.796E-04 -.200E-03
0.119E+03 0.232E+02 -.216E+02 -.119E+03 -.260E+02 0.232E+02 0.152E+00 0.285E+01 -.164E+01 -.240E-03 -.299E-04 0.739E-05
-.175E+02 -.160E+03 0.266E+02 0.191E+02 0.162E+03 -.279E+02 -.161E+01 -.243E+01 0.123E+01 -.940E-03 0.526E-03 -.320E-03
-.375E+02 0.992E+02 0.781E+02 0.390E+02 -.999E+02 -.791E+02 -.146E+01 0.814E+00 0.101E+01 0.711E-03 -.160E-02 -.399E-03
0.221E+02 0.164E+03 -.783E+02 -.223E+02 -.166E+03 0.797E+02 0.221E+00 0.212E+01 -.136E+01 -.126E-03 -.100E-02 0.600E-03
-.452E+02 -.525E+02 -.456E+02 0.435E+02 0.555E+02 0.465E+02 0.180E+01 -.292E+01 -.799E+00 0.768E-03 -.728E-03 0.206E-03
-.444E+02 -.911E+02 -.558E+02 0.424E+02 0.907E+02 0.585E+02 0.204E+01 0.409E+00 -.264E+01 0.157E-03 0.562E-05 0.149E-03
-.215E+03 0.103E+03 0.508E+02 0.217E+03 -.106E+03 -.522E+02 -.196E+01 0.222E+01 0.144E+01 -.809E-03 -.109E-02 0.560E-03
0.486E+02 0.105E+03 0.906E+02 -.504E+02 -.106E+03 -.922E+02 0.179E+01 0.378E+00 0.157E+01 0.120E-02 -.166E-03 0.670E-03
0.685E+02 0.115E+03 -.103E+03 -.699E+02 -.115E+03 0.105E+03 0.138E+01 0.149E+00 -.200E+01 0.179E-02 -.327E-04 -.458E-04
-.816E+02 -.651E+02 0.262E+03 0.118E+03 0.624E+02 -.273E+03 -.360E+02 0.265E+01 0.104E+02 -.178E-03 -.794E-04 -.613E-03
0.817E+02 -.559E+02 -.103E+03 -.886E+02 0.530E+02 0.121E+03 0.689E+01 0.285E+01 -.176E+02 -.105E-02 0.281E-04 -.203E-03
0.678E+02 -.111E+03 0.243E+03 -.340E+02 0.103E+03 -.241E+03 -.338E+02 0.866E+01 -.172E+01 -.145E-03 -.839E-04 -.357E-03
0.237E+03 -.228E+03 -.518E+02 -.221E+03 0.261E+03 0.432E+02 -.159E+02 -.332E+02 0.859E+01 -.343E-03 -.735E-06 0.205E-03
-.430E+02 0.177E+02 0.298E+03 0.277E+02 -.464E+02 -.316E+03 0.153E+02 0.287E+02 0.185E+02 0.863E-03 -.536E-03 -.406E-03
-.217E+03 0.464E+02 -.837E+02 0.222E+03 -.448E+02 0.985E+02 -.519E+01 -.157E+01 -.147E+02 0.330E-03 -.174E-02 0.546E-03
-.897E+02 -.122E+03 0.252E+03 0.791E+02 0.891E+02 -.257E+03 0.106E+02 0.327E+02 0.559E+01 0.330E-03 -.622E-04 -.344E-03
-.312E+03 -.173E+03 -.278E+02 0.339E+03 0.159E+03 0.451E+01 -.263E+02 0.139E+02 0.233E+02 0.106E-03 0.714E-05 0.176E-03
0.394E+01 0.511E+02 -.805E+01 -.419E+01 -.526E+02 0.868E+01 0.237E+00 0.149E+01 -.644E+00 -.558E-03 -.845E-03 -.128E-03
0.102E+03 0.416E+02 -.205E+03 -.101E+03 -.569E+02 0.208E+03 -.108E+01 0.153E+02 -.318E+01 -.271E-03 0.471E-04 0.757E-03
0.358E+02 -.121E+03 0.796E+02 -.502E+02 0.121E+03 -.849E+02 0.141E+02 -.612E+00 0.517E+01 0.186E-02 -.101E-03 0.273E-03
-.480E+02 0.134E+03 0.128E+00 0.470E+02 -.134E+03 0.333E+00 0.106E+01 0.720E+00 -.447E+00 0.783E-03 -.813E-03 0.686E-03
-.736E+02 0.810E+02 -.214E+03 0.604E+02 -.862E+02 0.220E+03 0.133E+02 0.530E+01 -.577E+01 -.234E-03 -.403E-03 -.156E-03
-.760E+02 0.186E+03 0.102E+03 0.621E+02 -.187E+03 -.108E+03 0.139E+02 0.126E+01 0.600E+01 0.286E-04 0.435E-03 0.442E-03
0.446E+02 0.278E+02 -.719E+02 -.462E+02 -.305E+02 0.761E+02 0.162E+01 0.269E+01 -.421E+01 -.708E-04 -.733E-05 0.555E-04
0.978E+01 -.738E+02 -.428E+02 -.865E+01 0.786E+02 0.446E+02 -.113E+01 -.485E+01 -.178E+01 -.625E-04 0.159E-04 0.395E-04
0.460E+02 -.463E+02 0.775E+02 -.521E+02 0.497E+02 -.815E+02 0.614E+01 -.335E+01 0.394E+01 0.205E-04 -.267E-04 -.647E-04
0.272E+02 0.633E+02 -.495E+02 -.279E+02 -.656E+02 0.543E+02 0.718E+00 0.229E+01 -.482E+01 -.448E-04 -.876E-04 0.106E-04
-.355E+02 0.601E+02 0.340E+02 0.402E+02 -.620E+02 -.360E+02 -.466E+01 0.190E+01 0.197E+01 0.623E-05 -.107E-03 -.744E-04
0.500E+02 0.583E+02 0.412E+02 -.538E+02 -.600E+02 -.445E+02 0.386E+01 0.172E+01 0.327E+01 -.277E-04 -.700E-04 -.590E-04
0.723E+02 0.143E+02 0.469E+02 -.761E+02 -.138E+02 -.505E+02 0.388E+01 -.552E+00 0.367E+01 0.152E-04 -.855E-05 0.260E-04
0.571E+02 0.406E+02 -.475E+02 -.594E+02 -.423E+02 0.520E+02 0.227E+01 0.179E+01 -.450E+01 -.201E-04 0.230E-04 -.214E-04
0.343E+01 0.677E+02 0.277E+02 -.172E+00 -.716E+02 -.295E+02 -.326E+01 0.393E+01 0.175E+01 -.573E-04 0.268E-04 -.806E-05
0.648E+02 -.601E+02 0.933E+02 -.694E+02 0.641E+02 -.990E+02 0.458E+01 -.400E+01 0.566E+01 -.153E-04 -.121E-04 -.590E-04
0.114E+03 0.203E+00 -.450E+02 -.121E+03 -.207E+01 0.484E+02 0.736E+01 0.186E+01 -.337E+01 -.214E-05 0.148E-04 0.241E-04
-.106E+02 -.345E+02 0.492E+02 0.116E+02 0.354E+02 -.521E+02 -.102E+01 -.869E+00 0.287E+01 -.114E-03 0.794E-04 -.242E-03
0.973E+01 -.630E+02 -.274E+02 -.979E+01 0.654E+02 0.293E+02 0.635E-01 -.245E+01 -.190E+01 -.140E-03 0.181E-03 0.793E-04
-.915E+01 0.411E+02 -.890E+01 0.106E+02 -.432E+02 0.105E+02 -.150E+01 0.210E+01 -.161E+01 0.353E-03 -.384E-03 0.104E-03
-.448E+01 0.232E+02 0.582E+02 0.461E+01 -.240E+02 -.613E+02 -.161E+00 0.712E+00 0.303E+01 0.135E-03 -.277E-03 -.318E-03
0.273E+02 0.602E+02 -.183E+01 -.292E+02 -.623E+02 0.585E+00 0.194E+01 0.205E+01 0.125E+01 -.668E-04 -.230E-03 -.207E-04
-.148E+02 0.444E+02 -.327E+02 0.173E+02 -.459E+02 0.340E+02 -.247E+01 0.146E+01 -.124E+01 0.156E-03 -.224E-03 0.137E-03
0.871E+02 -.191E+02 -.265E+02 -.939E+02 0.214E+02 0.254E+02 0.675E+01 -.225E+01 0.113E+01 -.173E-03 0.302E-04 0.996E-04
-.177E+02 -.432E+02 -.793E+02 0.211E+02 0.474E+02 0.841E+02 -.339E+01 -.421E+01 -.473E+01 0.327E-04 0.622E-04 0.200E-03
-.379E+02 -.379E+02 0.708E+02 0.431E+02 0.400E+02 -.757E+02 -.509E+01 -.213E+01 0.473E+01 0.738E-03 0.212E-03 -.547E-03
0.783E+01 -.548E+02 -.594E+02 -.691E+01 0.581E+02 0.658E+02 -.118E+01 -.323E+01 -.642E+01 0.293E-03 0.361E-03 0.727E-03
-.218E+02 -.110E+02 -.862E+02 0.212E+02 0.111E+02 0.914E+02 0.567E+00 -.976E-01 -.524E+01 0.297E-04 -.547E-04 0.810E-04
-.951E+02 0.158E+02 -.781E+01 0.100E+03 -.176E+02 0.697E+01 -.490E+01 0.183E+01 0.847E+00 0.254E-04 -.888E-04 0.106E-04
-.380E+02 -.633E+02 0.754E+02 0.410E+02 0.701E+02 -.783E+02 -.300E+01 -.685E+01 0.289E+01 0.127E-03 0.584E-05 -.101E-03
0.120E+02 -.533E+01 -.838E+02 -.120E+02 0.436E+01 0.892E+02 0.136E+00 0.105E+01 -.528E+01 0.152E-03 -.122E-03 0.333E-03
0.320E+02 0.250E+02 0.378E+00 -.349E+02 -.290E+02 -.267E+01 0.316E+01 0.385E+01 0.238E+01 0.283E-03 -.242E-03 0.165E-03
0.378E+02 -.693E+02 -.114E+02 -.400E+02 0.742E+02 0.106E+02 0.221E+01 -.481E+01 0.857E+00 0.990E-04 0.211E-03 0.118E-03
0.105E+02 -.825E+02 0.140E+02 -.107E+02 0.874E+02 -.161E+02 0.169E+00 -.493E+01 0.213E+01 0.324E-04 -.689E-04 0.768E-04
0.353E+01 -.361E+02 -.737E+02 -.330E+01 0.367E+02 0.790E+02 -.229E+00 -.559E+00 -.532E+01 0.323E-04 0.242E-05 0.194E-04
0.613E+02 -.161E+02 -.373E+00 -.661E+02 0.138E+02 -.731E+00 0.474E+01 0.232E+01 0.110E+01 0.116E-03 0.623E-04 0.698E-04
-.362E+02 -.894E+02 0.870E+02 0.382E+02 0.957E+02 -.920E+02 -.204E+01 -.628E+01 0.504E+01 0.448E-04 0.466E-05 -.903E-04
-.380E+02 -.906E+02 -.711E+02 0.384E+02 0.966E+02 0.767E+02 -.346E+00 -.605E+01 -.568E+01 0.728E-05 -.424E-04 0.153E-04
-.481E+02 0.154E+02 0.517E+02 0.488E+02 -.155E+02 -.546E+02 -.724E+00 0.158E+00 0.298E+01 -.669E-04 -.184E-03 0.946E-04
-.727E+02 0.259E+02 -.192E+02 0.752E+02 -.267E+02 0.209E+02 -.244E+01 0.842E+00 -.171E+01 -.227E-03 -.124E-03 0.421E-04
0.361E+02 0.459E+02 0.610E+00 -.388E+02 -.473E+02 0.372E+00 0.263E+01 0.133E+01 -.983E+00 0.310E-03 -.763E-05 0.531E-05
0.552E+01 0.263E+01 0.538E+02 -.606E+01 -.849E+00 -.562E+02 0.542E+00 -.179E+01 0.248E+01 0.211E-03 -.180E-03 0.155E-03
0.338E+02 -.122E+01 -.302E+02 -.361E+02 0.323E+01 0.304E+02 0.232E+01 -.201E+01 -.203E+00 0.435E-03 -.203E-03 0.113E-03
0.170E+02 0.586E+02 -.256E+02 -.181E+02 -.614E+02 0.260E+02 0.109E+01 0.286E+01 -.398E+00 0.314E-03 0.187E-03 -.653E-04
-.298E+02 -.575E+02 -.561E+02 0.311E+02 0.643E+02 0.578E+02 -.132E+01 -.683E+01 -.169E+01 -.924E-04 -.614E-03 -.215E-03
-.769E+02 0.575E+02 -.455E+02 0.824E+02 -.616E+02 0.469E+02 -.564E+01 0.411E+01 -.150E+01 -.478E-03 0.310E-03 -.256E-03
-.712E+02 0.120E+02 0.651E+02 0.764E+02 -.105E+02 -.699E+02 -.516E+01 -.155E+01 0.478E+01 -.292E-03 -.480E-05 0.360E-03
-.359E+02 0.838E+02 -.329E+02 0.378E+02 -.892E+02 0.373E+02 -.195E+01 0.539E+01 -.433E+01 -.112E-03 0.432E-03 -.172E-03
-----------------------------------------------------------------------------------------------
0.386E+02 -.581E+02 -.316E+02 0.114E-12 -.313E-12 -.213E-13 -.386E+02 0.581E+02 0.316E+02 0.638E-02 -.102E-01 0.393E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.46498 10.53600 4.90017 0.003926 -0.000319 -0.000149
8.02441 7.93278 4.16806 -0.001464 -0.002147 0.003802
4.11776 9.11126 3.41924 -0.004534 0.000542 -0.003149
19.34401 12.78153 7.28921 0.078757 0.021937 -0.008360
16.47252 11.63683 7.32945 0.131144 -0.135669 0.215922
17.84265 15.52245 7.28752 0.001519 0.004458 -0.006169
8.08320 9.79657 4.27357 0.001508 -0.003770 -0.002799
5.06410 10.70529 3.68536 0.002761 -0.001257 0.001826
10.82737 10.78058 5.41412 -0.025003 0.020223 -0.008020
13.48733 9.48228 5.41514 -0.009849 0.090896 -0.040747
11.25668 8.43865 7.28279 -0.025489 -0.025899 0.016564
18.16700 11.50615 6.57489 0.081326 0.016867 0.056660
19.27010 14.51284 6.61644 0.013411 0.024754 -0.001637
19.06531 8.45114 6.51724 0.010135 -0.055323 -0.020003
17.12063 6.42177 5.46144 -0.030509 0.014659 -0.021456
16.96308 7.34181 8.38444 0.024195 -0.023710 0.025542
8.46091 10.45816 2.80627 -0.006360 -0.010686 -0.012716
9.28282 10.20297 5.33720 -0.020995 0.004216 -0.006886
5.79958 11.22338 2.27200 -0.002167 0.009314 -0.002726
4.00383 11.92728 4.08959 -0.009152 -0.004756 0.008162
18.08254 11.67034 4.92887 -0.034873 0.006369 0.031538
18.74844 10.00819 6.93473 0.012190 0.039986 -0.000841
19.14241 14.29745 4.95922 0.012894 -0.009491 -0.003395
20.69764 15.34082 6.85218 -0.002040 0.003387 -0.005409
11.86517 9.52112 6.04042 -0.019115 -0.021693 -0.009854
10.38323 9.19424 8.56233 0.005693 -0.009888 0.004270
14.11769 11.09135 5.48451 -0.323898 -0.082092 -0.114978
17.70588 7.40698 6.78837 -0.000877 0.016101 0.014570
18.02156 7.71610 9.68661 0.078454 0.029419 0.055791
18.16959 5.16821 4.90019 -0.031351 0.010598 0.004262
6.11680 9.96382 5.77752 -0.000657 0.001766 -0.003401
6.70034 11.55260 5.26303 0.000297 0.000132 -0.006112
7.69500 10.86052 2.34499 0.004381 -0.002117 -0.000658
7.86954 7.47307 5.15559 -0.001331 -0.005429 0.004287
8.97580 7.55208 3.76658 0.002485 -0.003529 0.001011
7.22096 7.59070 3.49773 0.000978 0.003782 0.002248
3.32224 9.23538 2.66846 -0.000336 0.001163 0.000014
3.65189 8.75660 4.35223 -0.001597 0.003027 -0.001928
4.79020 8.31546 3.06512 -0.002513 -0.006646 -0.002206
5.24435 11.68437 1.62334 -0.000620 0.000027 0.003046
3.15208 11.68116 4.48081 0.001717 -0.007374 0.002055
11.31813 11.17991 4.06649 0.000772 0.000831 -0.006662
10.79308 11.95692 6.32992 0.004192 0.006918 0.008754
14.22268 8.44883 6.21234 0.004479 0.027767 -0.016836
13.56593 9.14008 3.96984 -0.030664 -0.095699 -0.094899
10.31376 7.45534 6.67665 -0.002096 -0.004559 0.004296
12.44172 7.75340 7.86923 0.007920 -0.000786 0.000982
9.43545 9.52393 8.39734 -0.021243 0.005917 -0.003462
10.86380 9.80203 9.22144 -0.000668 0.012140 0.012364
14.83897 11.38074 4.83045 0.062615 -0.007990 -0.181173
14.29058 11.53063 6.38349 -0.257058 0.063192 -0.026440
19.21670 12.81098 8.38484 0.004035 -0.003212 -0.000156
20.36463 12.40578 7.10289 0.061622 0.024938 0.004373
18.45623 12.51556 4.59960 -0.011112 -0.003986 0.000244
16.45801 11.43124 8.40912 0.119765 0.088196 0.059050
15.83870 10.87856 6.85507 0.178452 -0.081282 0.086010
16.01946 12.62084 7.14925 -0.000832 0.098371 0.025975
17.81972 16.53126 6.84663 0.001659 -0.007265 0.001395
17.90420 15.63292 8.38172 0.001731 0.000996 -0.002367
16.88045 15.03964 7.05985 -0.005527 0.002311 0.001200
19.38185 15.04603 4.39027 0.002212 0.000214 -0.003998
20.70890 16.04167 7.52121 -0.002474 0.007001 0.004274
19.41152 8.35057 5.06524 -0.002285 0.004493 0.011605
20.24090 8.04478 7.33876 0.010760 -0.001042 0.006535
15.86639 5.78395 5.95431 0.004124 -0.003101 -0.001191
16.87398 7.28052 4.26843 0.002374 -0.004749 0.001901
15.84910 8.33012 8.48247 -0.001344 -0.001701 0.004202
16.44906 5.95213 8.56288 0.000708 0.009011 -0.010076
18.21869 8.68829 9.91547 -0.021598 -0.050344 -0.019531
18.83297 7.13425 9.88786 -0.055009 0.027677 -0.018734
18.90773 5.39098 4.23763 0.021586 0.000935 -0.022849
18.45545 4.41390 5.51946 0.009865 -0.027021 0.007241
-----------------------------------------------------------------------------------
total drift: 0.003013 -0.041268 -0.006826
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.3005056164 eV
energy without entropy= -383.3509038603 energy(sigma->0) = -383.31730503
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.671 1.491 0.013 2.176
2 0.672 1.505 0.017 2.194
3 0.672 1.504 0.017 2.193
4 0.672 1.496 0.013 2.181
5 0.675 1.515 0.017 2.208
6 0.671 1.504 0.017 2.193
7 0.667 0.959 0.333 1.960
8 0.672 0.958 0.318 1.948
9 0.678 0.962 0.266 1.906
10 0.679 0.988 0.239 1.907
11 0.679 0.982 0.236 1.898
12 0.666 0.965 0.338 1.969
13 0.672 0.959 0.318 1.950
14 0.674 0.966 0.275 1.915
15 0.679 0.981 0.236 1.897
16 0.679 0.979 0.237 1.896
17 1.244 2.950 0.010 4.204
18 1.236 2.971 0.005 4.211
19 1.242 2.953 0.010 4.205
20 1.245 2.944 0.010 4.199
21 1.244 2.948 0.010 4.202
22 1.234 2.978 0.005 4.217
23 1.242 2.953 0.010 4.204
24 1.245 2.944 0.010 4.200
25 0.974 2.197 0.006 3.177
26 0.963 2.236 0.014 3.213
27 0.968 2.236 0.014 3.219
28 0.975 2.195 0.006 3.176
29 0.961 2.240 0.014 3.215
30 0.964 2.233 0.014 3.211
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 0.151 0.001 0.000 0.152
45 0.152 0.001 0.000 0.153
46 0.152 0.001 0.000 0.153
47 0.152 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.161 0.004 0.000 0.165
51 0.162 0.004 0.000 0.166
52 0.159 0.002 0.000 0.162
53 0.159 0.002 0.000 0.161
54 0.148 0.006 0.000 0.154
55 0.162 0.002 0.000 0.164
56 0.162 0.002 0.000 0.164
57 0.163 0.002 0.000 0.165
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.152
64 0.153 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.152
68 0.152 0.001 0.000 0.152
69 0.161 0.004 0.000 0.165
70 0.161 0.004 0.000 0.165
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.166
--------------------------------------------------
tot 33.11 55.80 3.04 91.95
total amount of memory used by VASP MPI-rank0 563018. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7986. 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): 733.443
User time (sec): 654.375
System time (sec): 79.068
Elapsed time (sec): 734.642
Maximum memory used (kb): 1305256.
Average memory used (kb): N/A
Minor page faults: 396868
Major page faults: 0
Voluntary context switches: 13383