iterations/neb0_image04_iter24_OUTCAR.out output for 3: !!! 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
terminated
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 03:12:39
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 0.210 0.528 0.318- 31 1.10 32 1.10 8 1.86 7 1.89
2 0.262 0.398 0.269- 34 1.10 36 1.10 35 1.10 7 1.87
3 0.132 0.457 0.220- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.650 0.638 0.494- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.554 0.581 0.497- 55 1.10 56 1.10 57 1.10 12 1.87
6 0.600 0.775 0.494- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.264 0.491 0.276- 17 1.65 18 1.65 2 1.87 1 1.89
8 0.164 0.536 0.237- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.356 0.540 0.353- 42 1.49 43 1.49 18 1.65 25 1.75
10 0.445 0.475 0.353- 45 1.49 44 1.50 27 1.73 25 1.74
11 0.370 0.423 0.477- 47 1.49 46 1.49 26 1.73 25 1.76
12 0.611 0.574 0.447- 22 1.65 21 1.66 5 1.87 4 1.88
13 0.648 0.725 0.449- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.641 0.422 0.443- 64 1.49 63 1.50 22 1.64 28 1.74
15 0.576 0.320 0.372- 66 1.49 65 1.49 30 1.73 28 1.75
16 0.571 0.366 0.568- 68 1.49 67 1.49 29 1.72 28 1.76
17 0.277 0.524 0.179- 33 0.98 7 1.65
18 0.304 0.511 0.347- 9 1.65 7 1.65
19 0.188 0.562 0.143- 40 0.97 8 1.68
20 0.128 0.597 0.264- 41 0.97 8 1.67
21 0.608 0.583 0.337- 54 0.98 12 1.66
22 0.630 0.500 0.471- 14 1.64 12 1.65
23 0.643 0.714 0.339- 61 0.97 13 1.68
24 0.695 0.766 0.465- 62 0.97 13 1.67
25 0.390 0.477 0.394- 10 1.74 9 1.75 11 1.76
26 0.341 0.461 0.562- 48 1.02 49 1.02 11 1.73
27 0.466 0.555 0.358- 51 1.02 50 1.02 10 1.73
28 0.595 0.369 0.461- 14 1.74 15 1.75 16 1.76
29 0.606 0.385 0.654- 69 1.02 70 1.02 16 1.72
30 0.611 0.258 0.335- 71 1.02 72 1.02 15 1.73
31 0.199 0.499 0.377- 1 1.10
32 0.218 0.579 0.342- 1 1.10
33 0.251 0.544 0.148- 17 0.98
34 0.257 0.375 0.335- 2 1.10
35 0.294 0.379 0.243- 2 1.10
36 0.235 0.380 0.225- 2 1.10
37 0.106 0.463 0.170- 3 1.10
38 0.117 0.439 0.282- 3 1.10
39 0.154 0.417 0.196- 3 1.10
40 0.170 0.585 0.100- 19 0.97
41 0.100 0.585 0.290- 20 0.97
42 0.372 0.560 0.263- 9 1.49
43 0.355 0.599 0.414- 9 1.49
44 0.469 0.423 0.406- 10 1.50
45 0.447 0.458 0.256- 10 1.49
46 0.339 0.374 0.437- 11 1.49
47 0.410 0.389 0.516- 11 1.49
48 0.309 0.477 0.551- 26 1.02
49 0.357 0.491 0.606- 26 1.02
50 0.490 0.570 0.313- 27 1.02
51 0.472 0.577 0.418- 27 1.02
52 0.646 0.640 0.567- 4 1.10
53 0.684 0.619 0.482- 4 1.10
54 0.620 0.625 0.315- 21 0.98
55 0.554 0.571 0.569- 5 1.10
56 0.532 0.543 0.465- 5 1.10
57 0.539 0.630 0.485- 5 1.10
58 0.599 0.826 0.465- 6 1.10
59 0.602 0.781 0.567- 6 1.10
60 0.568 0.751 0.479- 6 1.10
61 0.651 0.751 0.301- 23 0.97
62 0.695 0.801 0.510- 24 0.97
63 0.652 0.417 0.346- 14 1.50
64 0.680 0.401 0.498- 14 1.49
65 0.534 0.288 0.405- 15 1.49
66 0.568 0.363 0.293- 15 1.49
67 0.533 0.415 0.574- 16 1.49
68 0.554 0.297 0.579- 16 1.49
69 0.612 0.433 0.669- 29 1.02
70 0.633 0.356 0.668- 29 1.02
71 0.635 0.269 0.291- 30 1.02
72 0.620 0.220 0.376- 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)
0.210321370 0.527764200 0.318253680
0.262263310 0.397563580 0.269479250
0.132071890 0.456536000 0.219570520
0.650023910 0.638158460 0.494366390
0.553780910 0.580501850 0.496544030
0.599948140 0.775210720 0.494220140
0.264221860 0.490735270 0.276446140
0.163628580 0.536232510 0.237277860
0.355656580 0.540014700 0.352556020
0.444622380 0.475331530 0.352880090
0.370038800 0.422830390 0.477016310
0.610631530 0.574322270 0.446733500
0.647542270 0.724764110 0.449488060
0.640740180 0.421606260 0.442948070
0.575826390 0.320244190 0.372455760
0.570698250 0.366098390 0.567532280
0.276781280 0.523686600 0.178539230
0.304181970 0.511086490 0.347369030
0.188108680 0.562089510 0.142985650
0.128284030 0.597313860 0.264327880
0.607894320 0.582601980 0.337032850
0.630228100 0.499530490 0.470803280
0.643339730 0.713916340 0.339018360
0.695128710 0.766167540 0.465176390
0.390340530 0.477036600 0.394230620
0.340900050 0.460644450 0.562384530
0.466110890 0.555373430 0.358252380
0.595370210 0.369467070 0.460987980
0.605910830 0.384860540 0.654435760
0.610836990 0.257524580 0.335112890
0.198698460 0.499150170 0.376715380
0.218174370 0.578601280 0.342403370
0.251296120 0.543986940 0.147856520
0.257099280 0.374544910 0.335294150
0.293981580 0.378518720 0.242721260
0.235490990 0.380498150 0.224761760
0.105562560 0.462757180 0.169504740
0.116526350 0.438814130 0.281752500
0.154460930 0.416711760 0.195948160
0.169594590 0.585202930 0.099802120
0.099882030 0.584947950 0.290340370
0.372089670 0.559974320 0.262716820
0.354564320 0.598850960 0.413642600
0.468889960 0.423270530 0.405752420
0.446924640 0.457862120 0.256203300
0.338593700 0.373697370 0.436666120
0.409548650 0.388597990 0.516185420
0.309293460 0.477127510 0.551389430
0.356904410 0.491070470 0.606355990
0.489633810 0.569921940 0.313310710
0.471832220 0.577444570 0.418287490
0.645791810 0.639600790 0.567431060
0.684076720 0.619409540 0.481928750
0.620380990 0.624804110 0.315024370
0.553713070 0.570675120 0.568641210
0.532205590 0.543060240 0.464642050
0.539059210 0.630247980 0.484997950
0.599194280 0.825630200 0.464831560
0.602004860 0.780722890 0.567168350
0.567869990 0.751065310 0.479068500
0.651268900 0.751350490 0.301060670
0.695498280 0.801154570 0.509833260
0.652255020 0.416595020 0.346182110
0.679927670 0.401250290 0.497733200
0.534052110 0.288239810 0.405295910
0.567642330 0.363073120 0.292869620
0.533481950 0.415460040 0.573799090
0.553538200 0.296632600 0.579169760
0.612495270 0.433476240 0.669334260
0.632951150 0.355803810 0.667583960
0.635441920 0.268579220 0.290850740
0.620353760 0.219705720 0.376326230
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)
0.21032137 0.52776420 0.31825368
0.26226331 0.39756358 0.26947925
0.13207189 0.45653600 0.21957052
0.65002391 0.63815846 0.49436639
0.55378091 0.58050185 0.49654403
0.59994814 0.77521072 0.49422014
0.26422186 0.49073527 0.27644614
0.16362858 0.53623251 0.23727786
0.35565658 0.54001470 0.35255602
0.44462238 0.47533153 0.35288009
0.37003880 0.42283039 0.47701631
0.61063153 0.57432227 0.44673350
0.64754227 0.72476411 0.44948806
0.64074018 0.42160626 0.44294807
0.57582639 0.32024419 0.37245576
0.57069825 0.36609839 0.56753228
0.27678128 0.52368660 0.17853923
0.30418197 0.51108649 0.34736903
0.18810868 0.56208951 0.14298565
0.12828403 0.59731386 0.26432788
0.60789432 0.58260198 0.33703285
0.63022810 0.49953049 0.47080328
0.64333973 0.71391634 0.33901836
0.69512871 0.76616754 0.46517639
0.39034053 0.47703660 0.39423062
0.34090005 0.46064445 0.56238453
0.46611089 0.55537343 0.35825238
0.59537021 0.36946707 0.46098798
0.60591083 0.38486054 0.65443576
0.61083699 0.25752458 0.33511289
0.19869846 0.49915017 0.37671538
0.21817437 0.57860128 0.34240337
0.25129612 0.54398694 0.14785652
0.25709928 0.37454491 0.33529415
0.29398158 0.37851872 0.24272126
0.23549099 0.38049815 0.22476176
0.10556256 0.46275718 0.16950474
0.11652635 0.43881413 0.28175250
0.15446093 0.41671176 0.19594816
0.16959459 0.58520293 0.09980212
0.09988203 0.58494795 0.29034037
0.37208967 0.55997432 0.26271682
0.35456432 0.59885096 0.41364260
0.46888996 0.42327053 0.40575242
0.44692464 0.45786212 0.25620330
0.33859370 0.37369737 0.43666612
0.40954865 0.38859799 0.51618542
0.30929346 0.47712751 0.55138943
0.35690441 0.49107047 0.60635599
0.48963381 0.56992194 0.31331071
0.47183222 0.57744457 0.41828749
0.64579181 0.63960079 0.56743106
0.68407672 0.61940954 0.48192875
0.62038099 0.62480411 0.31502437
0.55371307 0.57067512 0.56864121
0.53220559 0.54306024 0.46464205
0.53905921 0.63024798 0.48499795
0.59919428 0.82563020 0.46483156
0.60200486 0.78072289 0.56716835
0.56786999 0.75106531 0.47906850
0.65126890 0.75135049 0.30106067
0.69549828 0.80115457 0.50983326
0.65225502 0.41659502 0.34618211
0.67992767 0.40125029 0.49773320
0.53405211 0.28823981 0.40529591
0.56764233 0.36307312 0.29286962
0.53348195 0.41546004 0.57379909
0.55353820 0.29663260 0.57916976
0.61249527 0.43347624 0.66933426
0.63295115 0.35580381 0.66758396
0.63544192 0.26857922 0.29085074
0.62035376 0.21970572 0.37632623
position of ions in cartesian coordinates (Angst):
6.30964110 10.55528400 4.77380520
7.86789930 7.95127160 4.04218875
3.96215670 9.13072000 3.29355780
19.50071730 12.76316920 7.41549585
16.61342730 11.61003700 7.44816045
17.99844420 15.50421440 7.41330210
7.92665580 9.81470540 4.14669210
4.90885740 10.72465020 3.55916790
10.66969740 10.80029400 5.28834030
13.33867140 9.50663060 5.29320135
11.10116400 8.45660780 7.15524465
18.31894590 11.48644540 6.70100250
19.42626810 14.49528220 6.74232090
19.22220540 8.43212520 6.64422105
17.27479170 6.40488380 5.58683640
17.12094750 7.32196780 8.51298420
8.30343840 10.47373200 2.67808845
9.12545910 10.22172980 5.21053545
5.64326040 11.24179020 2.14478475
3.84852090 11.94627720 3.96491820
18.23682960 11.65203960 5.05549275
18.90684300 9.99060980 7.06204920
19.30019190 14.27832680 5.08527540
20.85386130 15.32335080 6.97764585
11.71021590 9.54073200 5.91345930
10.22700150 9.21288900 8.43576795
13.98332670 11.10746860 5.37378570
17.86110630 7.38934140 6.91481970
18.17732490 7.69721080 9.81653640
18.32510970 5.15049160 5.02669335
5.96095380 9.98300340 5.65073070
6.54523110 11.57202560 5.13605055
7.53888360 10.87973880 2.21784780
7.71297840 7.49089820 5.02941225
8.81944740 7.57037440 3.64081890
7.06472970 7.60996300 3.37142640
3.16687680 9.25514360 2.54257110
3.49579050 8.77628260 4.22628750
4.63382790 8.33423520 2.93922240
5.08783770 11.70405860 1.49703180
2.99646090 11.69895900 4.35510555
11.16269010 11.19948640 3.94075230
10.63692960 11.97701920 6.20463900
14.06669880 8.46541060 6.08628630
13.40773920 9.15724240 3.84304950
10.15781100 7.47394740 6.54999180
12.28645950 7.77195980 7.74278130
9.27880380 9.54255020 8.27084145
10.70713230 9.82140940 9.09533985
14.68901430 11.39843880 4.69966065
14.15496660 11.54889140 6.27431235
19.37375430 12.79201580 8.51146590
20.52230160 12.38819080 7.22893125
18.61142970 12.49608220 4.72536555
16.61139210 11.41350240 8.52961815
15.96616770 10.86120480 6.96963075
16.17177630 12.60495960 7.27496925
17.97582840 16.51260400 6.97247340
18.06014580 15.61445780 8.50752525
17.03609970 15.02130620 7.18602750
19.53806700 15.02700980 4.51591005
20.86494840 16.02309140 7.64749890
19.56765060 8.33190040 5.19273165
20.39783010 8.02500580 7.46599800
16.02156330 5.76479620 6.07943865
17.02926990 7.26146240 4.39304430
16.00445850 8.30920080 8.60698635
16.60614600 5.93265200 8.68754640
18.37485810 8.66952480 10.04001390
18.98853450 7.11607620 10.01375940
19.06325760 5.37158440 4.36276110
18.61061280 4.39411440 5.64489345
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 163657
maximum and minimum number of plane-waves per node : 163657 163657
maximum number of plane-waves: 163657
maximum index in each direction:
IXMAX= 48 IYMAX= 32 IZMAX= 24
IXMIN= -48 IYMIN= -32 IZMIN= -24
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 196 to avoid them
WARNING: aliasing errors must be expected set NGY to 140 to avoid them
WARNING: aliasing errors must be expected set NGZ to 98 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 563013. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7981. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 97 NGY = 65 NGZ = 49
(NGX =300 NGY =196 NGZ =160)
gives a total of 308945 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 184.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2387
Maximum index for augmentation-charges 1428 (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) : 0.1449554E+04 (-0.4420137E+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 = 14403.77468172
-Hartree energ DENC = -19921.54074950
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.94650243
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01005441
eigenvalues EBANDS = -1102.48639213
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1449.55404911 eV
energy without entropy = 1449.54399470 energy(sigma->0) = 1449.55069764
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 435
total energy-change (2. order) :-0.1224272E+04 (-0.1149544E+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 = 14403.77468172
-Hartree energ DENC = -19921.54074950
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.94650243
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05508896
eigenvalues EBANDS = -2326.80364947
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 225.28182632 eV
energy without entropy = 225.22673736 energy(sigma->0) = 225.26346333
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5876805E+03 (-0.5843682E+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 = 14403.77468172
-Hartree energ DENC = -19921.54074950
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.94650243
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02185447
eigenvalues EBANDS = -2914.45089984
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -362.39865854 eV
energy without entropy = -362.42051301 energy(sigma->0) = -362.40594336
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7091633E+02 (-0.7065570E+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 = 14403.77468172
-Hartree energ DENC = -19921.54074950
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.94650243
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03924184
eigenvalues EBANDS = -2985.38461809
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.31498941 eV
energy without entropy = -433.35423126 energy(sigma->0) = -433.32807003
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1587215E+01 (-0.1584781E+01)
number of electron 184.0000083 magnetization
augmentation part 8.2845403 magnetization
Broyden mixing:
rms(total) = 0.42607E+01 rms(broyden)= 0.42582E+01
rms(prec ) = 0.44206E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14403.77468172
-Hartree energ DENC = -19921.54074950
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.94650243
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03949787
eigenvalues EBANDS = -2986.97208893
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.90220423 eV
energy without entropy = -434.94170210 energy(sigma->0) = -434.91537018
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4587864E+02 (-0.1476123E+02)
number of electron 184.0000068 magnetization
augmentation part 6.3917870 magnetization
Broyden mixing:
rms(total) = 0.20801E+01 rms(broyden)= 0.20793E+01
rms(prec ) = 0.21185E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1513
1.1513
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14403.77468172
-Hartree energ DENC = -20349.92508647
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.22664605
PAW double counting = 10124.09629509 -9978.60406753
entropy T*S EENTRO = 0.04915441
eigenvalues EBANDS = -2532.88289680
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.02356795 eV
energy without entropy = -389.07272236 energy(sigma->0) = -389.03995275
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3449869E+01 (-0.1352236E+01)
number of electron 184.0000066 magnetization
augmentation part 6.0997166 magnetization
Broyden mixing:
rms(total) = 0.10399E+01 rms(broyden)= 0.10397E+01
rms(prec ) = 0.10652E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2869
1.2869 1.2869
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14403.77468172
-Hartree energ DENC = -20492.91366936
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.42372224
PAW double counting = 15022.19530418 -14877.42555942
entropy T*S EENTRO = 0.02901104
eigenvalues EBANDS = -2393.89889525
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.57369926 eV
energy without entropy = -385.60271030 energy(sigma->0) = -385.58336961
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1459267E+01 (-0.2276908E+00)
number of electron 184.0000067 magnetization
augmentation part 6.1957481 magnetization
Broyden mixing:
rms(total) = 0.43557E+00 rms(broyden)= 0.43550E+00
rms(prec ) = 0.45488E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4720
2.2693 1.0733 1.0733
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14403.77468172
-Hartree energ DENC = -20566.23562923
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.38972032
PAW double counting = 17235.18183500 -17090.62222666
entropy T*S EENTRO = 0.03529231
eigenvalues EBANDS = -2322.87981130
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.11443225 eV
energy without entropy = -384.14972456 energy(sigma->0) = -384.12619636
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.5417871E+00 (-0.1645409E+00)
number of electron 184.0000066 magnetization
augmentation part 6.1686414 magnetization
Broyden mixing:
rms(total) = 0.13010E+00 rms(broyden)= 0.12997E+00
rms(prec ) = 0.14837E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3168
2.2899 1.1046 0.9363 0.9363
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14403.77468172
-Hartree energ DENC = -20648.79123083
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.56175972
PAW double counting = 18924.96382721 -18780.71135551
entropy T*S EENTRO = 0.01817275
eigenvalues EBANDS = -2243.63020584
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.57264519 eV
energy without entropy = -383.59081795 energy(sigma->0) = -383.57870278
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.7972156E-01 (-0.1666738E-01)
number of electron 184.0000066 magnetization
augmentation part 6.1596368 magnetization
Broyden mixing:
rms(total) = 0.91764E-01 rms(broyden)= 0.91715E-01
rms(prec ) = 0.10842E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2830
2.2861 1.1874 0.9716 0.9849 0.9849
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14403.77468172
-Hartree energ DENC = -20666.14998843
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.01431376
PAW double counting = 18990.87624674 -18846.59505484
entropy T*S EENTRO = 0.03625879
eigenvalues EBANDS = -2226.69108696
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49292364 eV
energy without entropy = -383.52918243 energy(sigma->0) = -383.50500990
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3358710E-01 (-0.8919305E-02)
number of electron 184.0000066 magnetization
augmentation part 6.1584021 magnetization
Broyden mixing:
rms(total) = 0.73618E-01 rms(broyden)= 0.73458E-01
rms(prec ) = 0.88625E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2341
2.2092 1.5633 1.0395 1.0395 0.7766 0.7766
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14403.77468172
-Hartree energ DENC = -20680.60423613
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.28961514
PAW double counting = 19006.43832981 -18862.10930871
entropy T*S EENTRO = 0.04521658
eigenvalues EBANDS = -2212.53534053
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45933654 eV
energy without entropy = -383.50455311 energy(sigma->0) = -383.47440873
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.1472789E-01 (-0.1161541E-01)
number of electron 184.0000066 magnetization
augmentation part 6.1533854 magnetization
Broyden mixing:
rms(total) = 0.55200E-01 rms(broyden)= 0.55007E-01
rms(prec ) = 0.69403E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2203
2.1491 1.8486 1.1310 1.1310 0.8299 0.7262 0.7262
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14403.77468172
-Hartree energ DENC = -20693.04513343
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.51687087
PAW double counting = 18995.65254103 -18851.28918660
entropy T*S EENTRO = 0.04354432
eigenvalues EBANDS = -2200.33963215
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44460864 eV
energy without entropy = -383.48815296 energy(sigma->0) = -383.45912342
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1337796E-01 (-0.5024135E-02)
number of electron 184.0000066 magnetization
augmentation part 6.1508472 magnetization
Broyden mixing:
rms(total) = 0.66666E-01 rms(broyden)= 0.66547E-01
rms(prec ) = 0.78859E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1859
2.3296 2.3296 1.1214 1.1214 0.8545 0.6621 0.6621 0.4062
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14403.77468172
-Hartree energ DENC = -20707.99332481
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.76688508
PAW double counting = 18992.66370388 -18848.26587529
entropy T*S EENTRO = 0.04763642
eigenvalues EBANDS = -2185.66664327
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43123068 eV
energy without entropy = -383.47886710 energy(sigma->0) = -383.44710949
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) : 0.5777535E-02 (-0.1293296E-01)
number of electron 184.0000067 magnetization
augmentation part 6.1536358 magnetization
Broyden mixing:
rms(total) = 0.51762E-01 rms(broyden)= 0.51444E-01
rms(prec ) = 0.60895E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2360
2.8838 2.6170 1.0831 1.0831 0.9655 0.8646 0.8646 0.3810 0.3810
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14403.77468172
-Hartree energ DENC = -20717.38797745
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.89238387
PAW double counting = 18974.08720381 -18829.66188653
entropy T*S EENTRO = 0.04833931
eigenvalues EBANDS = -2176.41990347
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42545315 eV
energy without entropy = -383.47379245 energy(sigma->0) = -383.44156625
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.3559794E-02 (-0.1171474E-02)
number of electron 184.0000067 magnetization
augmentation part 6.1513102 magnetization
Broyden mixing:
rms(total) = 0.33065E-01 rms(broyden)= 0.33050E-01
rms(prec ) = 0.39695E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2452
3.2949 2.5121 1.0988 1.0895 1.0895 0.9422 0.9422 0.6818 0.4004 0.4004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14403.77468172
-Hartree energ DENC = -20733.16182658
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11560001
PAW double counting = 18952.56080021 -18808.10841632
entropy T*S EENTRO = 0.04950542
eigenvalues EBANDS = -2160.89394340
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42189335 eV
energy without entropy = -383.47139877 energy(sigma->0) = -383.43839516
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.6345757E-02 (-0.9179844E-03)
number of electron 184.0000066 magnetization
augmentation part 6.1482617 magnetization
Broyden mixing:
rms(total) = 0.16972E-01 rms(broyden)= 0.16875E-01
rms(prec ) = 0.21597E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2140
3.4204 2.5102 1.1908 1.1908 0.9911 0.9032 0.9032 0.7360 0.7360 0.3864
0.3864
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14403.77468172
-Hartree energ DENC = -20741.85405065
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20484259
PAW double counting = 18939.59049288 -18795.13605327
entropy T*S EENTRO = 0.05087512
eigenvalues EBANDS = -2152.30073308
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42823911 eV
energy without entropy = -383.47911422 energy(sigma->0) = -383.44519748
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.7719315E-02 (-0.6340821E-03)
number of electron 184.0000066 magnetization
augmentation part 6.1478485 magnetization
Broyden mixing:
rms(total) = 0.25789E-01 rms(broyden)= 0.25706E-01
rms(prec ) = 0.29538E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2426
3.6710 2.4748 1.5355 1.1173 1.1173 0.9319 0.8590 0.8590 0.7821 0.7821
0.3903 0.3903
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14403.77468172
-Hartree energ DENC = -20746.02813714
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22338851
PAW double counting = 18931.45784070 -18787.00085119
entropy T*S EENTRO = 0.05063512
eigenvalues EBANDS = -2148.15522174
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43595842 eV
energy without entropy = -383.48659354 energy(sigma->0) = -383.45283680
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.6274441E-02 (-0.1973976E-03)
number of electron 184.0000066 magnetization
augmentation part 6.1480686 magnetization
Broyden mixing:
rms(total) = 0.13821E-01 rms(broyden)= 0.13812E-01
rms(prec ) = 0.16437E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3251
4.3239 2.5584 2.1681 1.2549 0.8218 0.8218 1.0346 1.0346 0.8276 0.8276
0.7778 0.3880 0.3880
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14403.77468172
-Hartree energ DENC = -20750.66033841
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25293774
PAW double counting = 18930.02049652 -18785.56252770
entropy T*S EENTRO = 0.05002049
eigenvalues EBANDS = -2143.55920882
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44223286 eV
energy without entropy = -383.49225335 energy(sigma->0) = -383.45890636
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.7680341E-02 (-0.1167141E-03)
number of electron 184.0000066 magnetization
augmentation part 6.1477204 magnetization
Broyden mixing:
rms(total) = 0.17001E-01 rms(broyden)= 0.16998E-01
rms(prec ) = 0.19318E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3568
4.8153 2.5792 2.1484 1.3144 1.0011 1.0011 1.0285 1.0285 0.8000 0.8000
0.8504 0.8504 0.3887 0.3887
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14403.77468172
-Hartree energ DENC = -20755.19385627
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27205450
PAW double counting = 18924.66836398 -18780.20877879
entropy T*S EENTRO = 0.04992698
eigenvalues EBANDS = -2139.05401092
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44991321 eV
energy without entropy = -383.49984019 energy(sigma->0) = -383.46655553
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.5657915E-02 (-0.3181813E-03)
number of electron 184.0000066 magnetization
augmentation part 6.1480278 magnetization
Broyden mixing:
rms(total) = 0.91908E-02 rms(broyden)= 0.91478E-02
rms(prec ) = 0.10404E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3591
5.4040 2.6462 2.3994 1.3030 0.8771 0.8771 1.0523 1.0523 1.0073 1.0073
0.7329 0.7329 0.3890 0.3890 0.5165
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14403.77468172
-Hartree energ DENC = -20757.25206162
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27636740
PAW double counting = 18924.36547652 -18779.90440203
entropy T*S EENTRO = 0.05073692
eigenvalues EBANDS = -2137.00807562
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45557112 eV
energy without entropy = -383.50630804 energy(sigma->0) = -383.47248343
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.3989037E-02 (-0.3255524E-04)
number of electron 184.0000066 magnetization
augmentation part 6.1480274 magnetization
Broyden mixing:
rms(total) = 0.37491E-02 rms(broyden)= 0.37212E-02
rms(prec ) = 0.46305E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3685
5.5812 2.6388 2.4696 1.5649 1.2071 1.2071 0.8660 0.8660 0.9175 0.9175
0.7585 0.7585 0.6823 0.6823 0.3890 0.3890
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14403.77468172
-Hartree energ DENC = -20758.73707249
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27764739
PAW double counting = 18926.55412298 -18782.09243301
entropy T*S EENTRO = 0.05030993
eigenvalues EBANDS = -2135.52852227
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45956016 eV
energy without entropy = -383.50987008 energy(sigma->0) = -383.47633013
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.4707244E-02 (-0.3447989E-04)
number of electron 184.0000066 magnetization
augmentation part 6.1483278 magnetization
Broyden mixing:
rms(total) = 0.25914E-02 rms(broyden)= 0.25819E-02
rms(prec ) = 0.33031E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4527
6.6634 3.0443 2.3065 1.6489 1.6489 0.8695 0.8695 1.0352 1.0352 0.9848
0.9848 0.7063 0.7063 0.7074 0.7074 0.3890 0.3890
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14403.77468172
-Hartree energ DENC = -20759.43035991
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27136555
PAW double counting = 18930.96630198 -18786.50369911
entropy T*S EENTRO = 0.05021065
eigenvalues EBANDS = -2134.83447387
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46426740 eV
energy without entropy = -383.51447805 energy(sigma->0) = -383.48100428
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.3883795E-02 (-0.1387138E-04)
number of electron 184.0000066 magnetization
augmentation part 6.1481212 magnetization
Broyden mixing:
rms(total) = 0.26154E-02 rms(broyden)= 0.26131E-02
rms(prec ) = 0.30422E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5045
7.2469 3.4000 2.3070 2.3070 0.8617 0.8617 1.2358 1.2358 1.1001 1.1001
0.8660 0.8563 0.8563 0.7227 0.7227 0.6221 0.3890 0.3890
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14403.77468172
-Hartree energ DENC = -20760.42443137
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26880392
PAW double counting = 18932.25390190 -18787.79073777
entropy T*S EENTRO = 0.05020037
eigenvalues EBANDS = -2133.84227557
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46815120 eV
energy without entropy = -383.51835157 energy(sigma->0) = -383.48488465
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.2422906E-02 (-0.1303322E-04)
number of electron 184.0000066 magnetization
augmentation part 6.1479987 magnetization
Broyden mixing:
rms(total) = 0.13530E-02 rms(broyden)= 0.13508E-02
rms(prec ) = 0.16173E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5425
7.4670 3.7972 2.3947 2.3947 1.5356 0.8601 0.8601 1.0334 1.0334 1.1950
1.1523 0.9893 0.9893 0.7168 0.7168 0.3890 0.3890 0.7121 0.6812
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14403.77468172
-Hartree energ DENC = -20760.73859983
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26550489
PAW double counting = 18933.41034586 -18788.94714013
entropy T*S EENTRO = 0.05026296
eigenvalues EBANDS = -2133.52733516
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47057410 eV
energy without entropy = -383.52083706 energy(sigma->0) = -383.48732842
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1592443E-02 (-0.8812678E-05)
number of electron 184.0000066 magnetization
augmentation part 6.1478588 magnetization
Broyden mixing:
rms(total) = 0.96731E-03 rms(broyden)= 0.96296E-03
rms(prec ) = 0.11188E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5827
7.8450 4.3806 2.4802 2.4802 1.8015 0.8638 0.8638 1.2468 1.0391 1.0391
1.0604 1.0604 1.0541 0.3890 0.3890 0.7191 0.7191 0.7777 0.7777 0.6669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14403.77468172
-Hartree energ DENC = -20760.87975085
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26369849
PAW double counting = 18933.54036035 -18789.07765664
entropy T*S EENTRO = 0.05030765
eigenvalues EBANDS = -2133.38551287
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47216655 eV
energy without entropy = -383.52247420 energy(sigma->0) = -383.48893576
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 273
total energy-change (2. order) :-0.5805797E-03 (-0.2035929E-05)
number of electron 184.0000066 magnetization
augmentation part 6.1478785 magnetization
Broyden mixing:
rms(total) = 0.45852E-03 rms(broyden)= 0.45657E-03
rms(prec ) = 0.56887E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6108
8.0999 4.7846 2.5973 2.5973 1.5984 1.5984 0.8627 0.8627 1.1781 1.1781
1.0127 1.0127 1.0447 0.3890 0.3890 0.7194 0.7194 0.8371 0.8371 0.8392
0.6682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14403.77468172
-Hartree energ DENC = -20760.91288191
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26192463
PAW double counting = 18933.65239939 -18789.18964669
entropy T*S EENTRO = 0.05024267
eigenvalues EBANDS = -2133.35117253
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47274713 eV
energy without entropy = -383.52298980 energy(sigma->0) = -383.48949468
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3074746E-03 (-0.1063690E-05)
number of electron 184.0000066 magnetization
augmentation part 6.1478985 magnetization
Broyden mixing:
rms(total) = 0.64661E-03 rms(broyden)= 0.64480E-03
rms(prec ) = 0.73659E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6460
8.3302 5.1480 2.7900 2.5651 1.9501 1.9501 0.8627 0.8627 1.0969 1.0969
1.1489 1.0585 1.0585 0.3890 0.3890 0.7211 0.7211 0.8990 0.8990 0.8043
0.8043 0.6661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14403.77468172
-Hartree energ DENC = -20760.92875431
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26102141
PAW double counting = 18933.14369652 -18788.68083583
entropy T*S EENTRO = 0.05024677
eigenvalues EBANDS = -2133.33481647
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47305460 eV
energy without entropy = -383.52330137 energy(sigma->0) = -383.48980352
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.2002475E-03 (-0.7112513E-06)
number of electron 184.0000066 magnetization
augmentation part 6.1479182 magnetization
Broyden mixing:
rms(total) = 0.25210E-03 rms(broyden)= 0.25061E-03
rms(prec ) = 0.29577E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6619
8.3531 5.6631 3.0283 2.6443 2.2530 1.2401 1.2401 1.2972 1.2972 0.8630
0.8630 1.0587 1.0587 0.9853 0.9853 0.9805 0.3890 0.3890 0.7205 0.7205
0.7689 0.7689 0.6557
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14403.77468172
-Hartree energ DENC = -20760.96093118
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26113975
PAW double counting = 18932.76756366 -18788.30472130
entropy T*S EENTRO = 0.05025412
eigenvalues EBANDS = -2133.30294721
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47325485 eV
energy without entropy = -383.52350896 energy(sigma->0) = -383.49000622
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.7817929E-04 (-0.3171123E-06)
number of electron 184.0000066 magnetization
augmentation part 6.1479045 magnetization
Broyden mixing:
rms(total) = 0.22561E-03 rms(broyden)= 0.22547E-03
rms(prec ) = 0.25778E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6817
8.5192 5.8657 3.3461 2.6466 2.2659 1.5886 1.5886 0.8627 0.8627 1.2685
1.0553 1.0553 1.1061 1.1061 1.0334 1.0334 0.3890 0.3890 0.7202 0.7202
0.7670 0.7670 0.7435 0.6596
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14403.77468172
-Hartree energ DENC = -20760.97908852
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26134188
PAW double counting = 18932.60923575 -18788.14649410
entropy T*S EENTRO = 0.05025758
eigenvalues EBANDS = -2133.28497293
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47333303 eV
energy without entropy = -383.52359061 energy(sigma->0) = -383.49008555
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.5093493E-04 (-0.2123437E-06)
number of electron 184.0000066 magnetization
augmentation part 6.1478901 magnetization
Broyden mixing:
rms(total) = 0.19427E-03 rms(broyden)= 0.19411E-03
rms(prec ) = 0.21444E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6894
8.5343 6.2108 3.6072 2.4459 2.4459 1.8084 1.4475 0.8631 0.8631 1.1931
1.1931 1.0800 1.0800 1.2149 1.0019 1.0019 0.3890 0.3890 0.7207 0.7207
0.9264 0.9264 0.7578 0.7578 0.6556
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14403.77468172
-Hartree energ DENC = -20761.00004200
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26158713
PAW double counting = 18932.63332666 -18788.17058943
entropy T*S EENTRO = 0.05026363
eigenvalues EBANDS = -2133.26431728
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47338396 eV
energy without entropy = -383.52364760 energy(sigma->0) = -383.49013851
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2183539E-04 (-0.9829388E-07)
number of electron 184.0000066 magnetization
augmentation part 6.1478910 magnetization
Broyden mixing:
rms(total) = 0.15820E-03 rms(broyden)= 0.15770E-03
rms(prec ) = 0.17559E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7055
8.6756 6.3104 3.7709 2.5571 2.5571 1.9281 1.4687 1.4687 1.4316 0.8630
0.8630 1.0496 1.0496 1.1461 1.0865 1.0865 0.3890 0.3890 0.7211 0.7211
0.9133 0.9133 0.8331 0.7458 0.7458 0.6586
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14403.77468172
-Hartree energ DENC = -20761.00238889
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26151209
PAW double counting = 18932.72973737 -18788.26698165
entropy T*S EENTRO = 0.05025892
eigenvalues EBANDS = -2133.26193093
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47340580 eV
energy without entropy = -383.52366472 energy(sigma->0) = -383.49015877
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1363634E-04 (-0.8018124E-07)
number of electron 184.0000066 magnetization
augmentation part 6.1479018 magnetization
Broyden mixing:
rms(total) = 0.14045E-03 rms(broyden)= 0.14019E-03
rms(prec ) = 0.15285E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7168
8.7882 6.4671 4.2019 2.5518 2.5518 2.0492 2.0492 1.2387 1.2387 0.8630
0.8630 1.0928 1.0928 0.3890 0.3890 1.1786 1.0184 1.0184 1.0039 0.9612
0.9612 0.7210 0.7210 0.7674 0.7674 0.7484 0.6590
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14403.77468172
-Hartree energ DENC = -20761.00292816
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26137237
PAW double counting = 18932.79206468 -18788.32928079
entropy T*S EENTRO = 0.05024848
eigenvalues EBANDS = -2133.26128332
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47341943 eV
energy without entropy = -383.52366791 energy(sigma->0) = -383.49016893
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.6766217E-05 (-0.3418824E-07)
number of electron 184.0000066 magnetization
augmentation part 6.1479018 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14403.77468172
-Hartree energ DENC = -20761.00651935
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26142947
PAW double counting = 18932.77338505 -18788.31060442
entropy T*S EENTRO = 0.05024890
eigenvalues EBANDS = -2133.25775315
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47342620 eV
energy without entropy = -383.52367510 energy(sigma->0) = -383.49017583
--------------------------------------------------------------------------------------------------------
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 -57.5813 2 -57.4196 3 -57.9645 4 -57.6535 5 -57.5637
6 -58.0305 7 -93.0626 8 -93.5187 9 -93.0470 10 -92.7827
11 -92.7665 12 -93.1829 13 -93.5835 14 -93.1355 15 -92.8188
16 -92.7865 17 -79.3653 18 -79.7091 19 -80.4296 20 -80.2426
21 -79.5295 22 -79.8194 23 -80.5089 24 -80.2993 25 -71.9731
26 -72.2173 27 -72.2365 28 -71.9343 29 -72.1494 30 -72.3259
31 -41.6987 32 -41.6039 33 -43.4077 34 -41.2165 35 -41.1721
36 -41.2767 37 -41.7614 38 -41.7985 39 -41.7313 40 -44.7503
41 -44.6853 42 -39.7472 43 -39.7288 44 -39.7077 45 -39.7564
46 -39.7165 47 -39.7984 48 -42.9155 49 -42.9296 50 -42.8943
51 -42.9590 52 -41.7768 53 -41.6912 54 -43.5598 55 -41.4003
56 -41.3482 57 -41.4868 58 -41.8263 59 -41.8532 60 -41.8020
61 -44.8305 62 -44.7458 63 -39.9153 64 -39.8456 65 -39.8379
66 -39.8262 67 -39.7317 68 -39.7915 69 -42.9059 70 -42.9119
71 -43.0337 72 -43.0480
E-fermi : -5.1792 XC(G=0): -1.0314 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0707 2.00000
2 -25.0040 2.00000
3 -24.5210 2.00000
4 -24.4475 2.00000
5 -24.1716 2.00000
6 -24.0594 2.00000
7 -23.6626 2.00000
8 -23.5276 2.00000
9 -20.5157 2.00000
10 -20.5118 2.00000
11 -20.3282 2.00000
12 -20.3209 2.00000
13 -19.5441 2.00000
14 -19.5354 2.00000
15 -17.3078 2.00000
16 -17.2259 2.00000
17 -16.8230 2.00000
18 -16.6975 2.00000
19 -16.4180 2.00000
20 -16.2729 2.00000
21 -13.7222 2.00000
22 -13.5912 2.00000
23 -13.3781 2.00000
24 -13.2270 2.00000
25 -12.8056 2.00000
26 -12.7573 2.00000
27 -12.5701 2.00000
28 -12.5101 2.00000
29 -12.2691 2.00000
30 -12.1322 2.00000
31 -11.7109 2.00000
32 -11.6193 2.00000
33 -11.4415 2.00000
34 -11.3450 2.00000
35 -11.3058 2.00000
36 -11.2947 2.00000
37 -10.5650 2.00000
38 -10.5158 2.00000
39 -10.2540 2.00000
40 -10.1734 2.00000
41 -10.0213 2.00000
42 -9.9215 2.00000
43 -9.8615 2.00000
44 -9.7824 2.00000
45 -9.6595 2.00000
46 -9.6421 2.00000
47 -9.5512 2.00000
48 -9.5129 2.00000
49 -9.4466 2.00000
50 -9.3876 2.00000
51 -9.2924 2.00000
52 -9.2001 2.00000
53 -9.1586 2.00000
54 -9.0975 2.00000
55 -9.0768 2.00000
56 -8.9359 2.00000
57 -8.8150 2.00000
58 -8.7111 2.00000
59 -8.6382 2.00000
60 -8.6367 2.00000
61 -8.4781 2.00000
62 -8.4427 2.00000
63 -8.2229 2.00000
64 -8.1808 2.00000
65 -8.1098 2.00000
66 -8.0685 2.00000
67 -7.9228 2.00000
68 -7.9209 2.00000
69 -7.8644 2.00000
70 -7.7874 2.00000
71 -7.5302 2.00000
72 -7.4652 2.00000
73 -7.4386 2.00000
74 -7.3490 2.00000
75 -7.1988 2.00000
76 -7.1112 2.00000
77 -7.0644 2.00000
78 -7.0337 2.00000
79 -6.8830 2.00000
80 -6.8494 2.00000
81 -6.7798 2.00000
82 -6.7268 2.00000
83 -6.7133 2.00000
84 -6.5613 2.00000
85 -6.1017 2.00000
86 -6.0518 2.00000
87 -5.9464 2.00000
88 -5.8881 2.00001
89 -5.3890 2.05898
90 -5.3884 2.05853
91 -5.3393 1.98033
92 -5.3143 1.90215
93 -0.8335 -0.00000
94 -0.7626 -0.00000
95 -0.3730 -0.00000
96 -0.3122 -0.00000
97 -0.1966 -0.00000
98 -0.1076 -0.00000
99 -0.0472 -0.00000
100 -0.0152 -0.00000
101 0.1502 0.00000
102 0.2519 0.00000
103 0.2863 0.00000
104 0.3417 0.00000
105 0.3856 0.00000
106 0.4078 0.00000
107 0.5234 0.00000
108 0.5353 0.00000
109 0.5600 0.00000
110 0.6136 0.00000
111 0.6509 0.00000
112 0.6693 0.00000
113 0.6783 0.00000
114 0.7046 0.00000
115 0.7525 0.00000
116 0.7801 0.00000
117 0.8065 0.00000
118 0.8210 0.00000
119 0.8395 0.00000
120 0.8567 0.00000
121 0.9113 0.00000
122 0.9226 0.00000
123 0.9365 0.00000
124 1.0520 0.00000
125 1.0658 0.00000
126 1.0840 0.00000
127 1.0961 0.00000
128 1.1182 0.00000
129 1.1621 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
10.180 13.536 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.536 17.999 0.002 0.004 -0.001 -0.006 -0.014 0.005
0.001 0.002 -4.316 0.001 -0.003 8.446 -0.003 0.005
0.003 0.004 0.001 -4.314 0.001 -0.003 8.441 -0.002
-0.001 -0.001 -0.003 0.001 -4.310 0.005 -0.002 8.434
-0.004 -0.006 8.446 -0.003 0.005 -18.662 0.005 -0.009
-0.010 -0.014 -0.003 8.441 -0.002 0.005 -18.653 0.003
0.004 0.005 0.005 -0.002 8.434 -0.009 0.003 -18.640
total augmentation occupancy for first ion, spin component: 1
7.250 -3.072 0.102 0.203 -0.037 0.015 0.031 -0.006
-3.072 1.329 -0.077 -0.160 0.036 -0.008 -0.018 0.004
0.102 -0.077 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
-0.037 0.036 -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
0.031 -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 4993.94785 3985.34158 5424.47248 644.78697 -456.10294 1348.86369
Hartree 6971.34782 6118.90319 7670.75533 545.77305 -384.24421 1299.50861
E(xc) -723.85742 -724.15635 -723.95098 0.27043 -0.29937 -0.06694
Local -13956.62354-12093.33555-15062.78707 -1182.90438 818.72641 -2650.35556
n-local -65.30487 -62.89214 -64.65527 -0.05971 -0.22091 -1.30572
augment 10.94477 10.19815 10.07564 -0.35586 1.45993 -0.05228
Kinetic 2746.31633 2742.21681 2722.25227 -7.13559 20.72098 3.81834
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.4663163 -10.9615690 -11.0748456 0.3748956 0.0399023 0.4101420
in kB -1.8632105 -1.9513753 -1.9715407 0.0667388 0.0071034 0.0730134
external PRESSURE = -1.9287088 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
-----------------------------------------------------------------------------------------------
0.978E+02 -.311E+02 -.107E+03 -.966E+02 0.297E+02 0.103E+03 -.116E+01 0.136E+01 0.328E+01 -.439E-04 -.845E-05 -.102E-04
0.567E+02 0.183E+03 0.277E+02 -.564E+02 -.180E+03 -.274E+02 -.314E+00 -.303E+01 -.271E+00 0.975E-05 -.345E-04 -.480E-04
0.153E+03 0.112E+03 0.248E+02 -.152E+03 -.109E+03 -.246E+02 -.165E+01 -.259E+01 -.249E+00 -.843E-06 0.543E-04 0.177E-05
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0.717E+02 -.607E+02 -.953E+02 -.689E+02 0.601E+02 0.941E+02 -.284E+01 0.615E+00 0.122E+01 0.714E-05 -.263E-04 0.346E-04
0.531E+02 -.150E+03 -.632E+02 -.509E+02 0.149E+03 0.619E+02 -.221E+01 0.166E+01 0.124E+01 -.244E-05 -.104E-03 0.895E-04
0.832E+02 0.548E+02 -.125E+01 -.854E+02 -.566E+02 -.326E+00 0.218E+01 0.181E+01 0.158E+01 -.628E-04 -.331E-04 -.651E-04
0.116E+03 0.230E+02 -.216E+02 -.116E+03 -.259E+02 0.232E+02 0.158E+00 0.287E+01 -.165E+01 -.541E-04 0.690E-05 0.291E-04
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0.531E+02 0.101E+03 0.884E+02 -.549E+02 -.101E+03 -.900E+02 0.183E+01 0.359E+00 0.159E+01 -.319E-03 0.502E-03 0.303E-03
0.746E+02 0.111E+03 -.101E+03 -.760E+02 -.112E+03 0.103E+03 0.139E+01 0.188E+00 -.200E+01 0.523E-03 0.187E-03 0.660E-03
-.865E+02 -.644E+02 0.261E+03 0.122E+03 0.615E+02 -.272E+03 -.359E+02 0.286E+01 0.105E+02 0.176E-04 -.388E-04 -.419E-04
0.750E+02 -.560E+02 -.103E+03 -.820E+02 0.532E+02 0.121E+03 0.692E+01 0.286E+01 -.176E+02 -.822E-04 0.456E-04 -.201E-03
0.640E+02 -.111E+03 0.243E+03 -.302E+02 0.103E+03 -.241E+03 -.338E+02 0.873E+01 -.166E+01 0.836E-05 -.101E-03 0.110E-04
0.233E+03 -.228E+03 -.520E+02 -.217E+03 0.261E+03 0.435E+02 -.159E+02 -.332E+02 0.850E+01 0.362E-04 -.399E-04 0.972E-04
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-.563E+01 0.499E+02 -.669E+01 0.548E+01 -.514E+02 0.715E+01 0.160E+00 0.157E+01 -.475E+00 0.363E-03 0.121E-03 -.279E-03
0.970E+02 0.413E+02 -.203E+03 -.959E+02 -.565E+02 0.206E+03 -.113E+01 0.152E+02 -.313E+01 0.642E-04 0.228E-03 0.507E-04
0.135E+02 -.121E+03 0.708E+02 -.276E+02 0.122E+03 -.759E+02 0.140E+02 -.515E+00 0.503E+01 -.684E-04 0.131E-03 -.119E-03
-.395E+02 0.129E+03 -.742E-01 0.384E+02 -.130E+03 0.521E+00 0.112E+01 0.650E+00 -.438E+00 0.222E-04 0.256E-03 0.716E-03
-.677E+02 0.789E+02 -.211E+03 0.544E+02 -.842E+02 0.217E+03 0.133E+02 0.531E+01 -.604E+01 -.254E-03 -.362E-04 0.188E-03
-.728E+02 0.183E+03 0.100E+03 0.590E+02 -.184E+03 -.106E+03 0.139E+02 0.117E+01 0.592E+01 0.236E-03 0.237E-03 0.317E-03
0.438E+02 0.278E+02 -.719E+02 -.455E+02 -.305E+02 0.761E+02 0.163E+01 0.270E+01 -.421E+01 -.196E-04 0.270E-05 0.161E-04
0.900E+01 -.738E+02 -.427E+02 -.786E+01 0.786E+02 0.445E+02 -.113E+01 -.485E+01 -.178E+01 -.119E-04 0.470E-05 0.104E-04
0.452E+02 -.466E+02 0.773E+02 -.513E+02 0.500E+02 -.813E+02 0.613E+01 -.338E+01 0.394E+01 -.136E-04 0.240E-05 -.227E-04
0.264E+02 0.632E+02 -.495E+02 -.271E+02 -.655E+02 0.543E+02 0.717E+00 0.230E+01 -.482E+01 0.171E-05 -.215E-04 0.311E-05
-.364E+02 0.599E+02 0.338E+02 0.410E+02 -.618E+02 -.358E+02 -.466E+01 0.190E+01 0.197E+01 0.222E-04 -.251E-04 -.173E-04
0.493E+02 0.582E+02 0.412E+02 -.531E+02 -.600E+02 -.444E+02 0.386E+01 0.171E+01 0.327E+01 -.195E-06 -.153E-04 -.202E-04
0.716E+02 0.143E+02 0.469E+02 -.755E+02 -.138E+02 -.505E+02 0.388E+01 -.553E+00 0.367E+01 0.110E-04 0.554E-05 0.685E-05
0.565E+02 0.405E+02 -.475E+02 -.587E+02 -.423E+02 0.520E+02 0.227E+01 0.179E+01 -.450E+01 0.786E-06 0.173E-04 0.830E-06
0.284E+01 0.677E+02 0.277E+02 0.411E+00 -.716E+02 -.295E+02 -.325E+01 0.393E+01 0.175E+01 -.632E-05 0.197E-04 -.102E-05
0.642E+02 -.602E+02 0.932E+02 -.687E+02 0.642E+02 -.988E+02 0.458E+01 -.401E+01 0.565E+01 -.153E-05 -.968E-05 -.133E-04
0.113E+03 0.306E+00 -.449E+02 -.120E+03 -.218E+01 0.483E+02 0.736E+01 0.187E+01 -.336E+01 0.312E-04 0.580E-05 0.805E-05
-.121E+02 -.344E+02 0.487E+02 0.131E+02 0.353E+02 -.516E+02 -.103E+01 -.866E+00 0.286E+01 0.530E-04 0.224E-04 -.119E-04
0.829E+01 -.627E+02 -.271E+02 -.835E+01 0.652E+02 0.290E+02 0.572E-01 -.245E+01 -.190E+01 0.400E-04 0.392E-04 -.590E-05
-.124E+02 0.411E+02 -.861E+01 0.139E+02 -.432E+02 0.102E+02 -.149E+01 0.212E+01 -.160E+01 0.365E-04 0.236E-04 -.105E-05
-.636E+01 0.229E+02 0.568E+02 0.648E+01 -.237E+02 -.598E+02 -.135E+00 0.729E+00 0.299E+01 0.341E-04 0.419E-04 0.802E-05
0.262E+02 0.600E+02 -.163E+01 -.281E+02 -.620E+02 0.376E+00 0.194E+01 0.205E+01 0.125E+01 0.586E-05 -.641E-04 -.518E-04
-.164E+02 0.440E+02 -.318E+02 0.189E+02 -.454E+02 0.330E+02 -.247E+01 0.146E+01 -.123E+01 0.749E-04 -.348E-04 -.134E-04
0.862E+02 -.192E+02 -.262E+02 -.929E+02 0.214E+02 0.251E+02 0.675E+01 -.224E+01 0.113E+01 -.153E-03 0.712E-04 -.914E-05
-.184E+02 -.432E+02 -.787E+02 0.218E+02 0.474E+02 0.834E+02 -.338E+01 -.421E+01 -.473E+01 0.912E-04 0.120E-03 0.113E-03
-.411E+02 -.380E+02 0.692E+02 0.460E+02 0.401E+02 -.740E+02 -.492E+01 -.210E+01 0.481E+01 -.141E-03 -.459E-04 0.123E-03
0.171E+01 -.543E+02 -.594E+02 -.623E+00 0.575E+02 0.657E+02 -.114E+01 -.319E+01 -.635E+01 -.250E-04 -.763E-04 -.184E-03
-.207E+02 -.105E+02 -.859E+02 0.202E+02 0.106E+02 0.911E+02 0.566E+00 -.932E-01 -.523E+01 -.124E-04 -.130E-04 0.128E-04
-.941E+02 0.160E+02 -.779E+01 0.990E+02 -.178E+02 0.694E+01 -.490E+01 0.182E+01 0.846E+00 -.193E-04 -.127E-04 0.174E-05
-.370E+02 -.627E+02 0.749E+02 0.400E+02 0.695E+02 -.778E+02 -.301E+01 -.685E+01 0.290E+01 0.135E-04 0.160E-04 -.156E-04
0.137E+02 -.462E+01 -.821E+02 -.137E+02 0.365E+01 0.874E+02 0.635E-01 0.995E+00 -.530E+01 0.897E-05 -.185E-04 0.535E-04
0.388E+02 0.250E+02 0.386E+01 -.419E+02 -.287E+02 -.619E+01 0.319E+01 0.373E+01 0.236E+01 -.335E-04 -.208E-04 -.232E-04
0.395E+02 -.662E+02 -.106E+02 -.417E+02 0.710E+02 0.977E+01 0.215E+01 -.478E+01 0.818E+00 -.164E-04 0.838E-05 0.260E-05
0.109E+02 -.821E+02 0.140E+02 -.111E+02 0.870E+02 -.161E+02 0.169E+00 -.493E+01 0.213E+01 -.602E-06 -.699E-04 0.343E-04
0.400E+01 -.356E+02 -.735E+02 -.377E+01 0.361E+02 0.789E+02 -.229E+00 -.557E+00 -.532E+01 -.412E-05 -.285E-04 0.339E-05
0.618E+02 -.152E+02 -.423E+00 -.665E+02 0.128E+02 -.680E+00 0.474E+01 0.232E+01 0.110E+01 0.298E-04 -.132E-04 0.249E-04
-.355E+02 -.891E+02 0.868E+02 0.376E+02 0.954E+02 -.919E+02 -.203E+01 -.628E+01 0.505E+01 -.713E-05 -.542E-04 -.493E-05
-.375E+02 -.903E+02 -.712E+02 0.378E+02 0.964E+02 0.769E+02 -.343E+00 -.605E+01 -.570E+01 -.107E-04 -.736E-04 -.199E-04
-.469E+02 0.151E+02 0.513E+02 0.477E+02 -.153E+02 -.543E+02 -.723E+00 0.156E+00 0.298E+01 0.197E-04 0.317E-04 0.285E-04
-.716E+02 0.257E+02 -.192E+02 0.741E+02 -.265E+02 0.209E+02 -.244E+01 0.841E+00 -.171E+01 -.383E-04 -.343E-05 0.608E-04
0.369E+02 0.444E+02 0.917E-02 -.396E+02 -.457E+02 0.973E+00 0.263E+01 0.134E+01 -.983E+00 -.525E-04 0.469E-04 0.581E-04
0.650E+01 0.174E+01 0.527E+02 -.704E+01 0.465E-01 -.552E+02 0.540E+00 -.179E+01 0.249E+01 -.342E-04 0.806E-04 0.235E-04
0.363E+02 -.228E+01 -.284E+02 -.386E+02 0.428E+01 0.286E+02 0.232E+01 -.201E+01 -.195E+00 0.121E-03 -.277E-04 0.610E-04
0.181E+02 0.575E+02 -.251E+02 -.192E+02 -.603E+02 0.255E+02 0.110E+01 0.286E+01 -.389E+00 0.829E-04 0.110E-03 0.446E-04
-.287E+02 -.578E+02 -.553E+02 0.301E+02 0.647E+02 0.569E+02 -.133E+01 -.686E+01 -.166E+01 -.876E-04 -.364E-03 -.930E-04
-.761E+02 0.573E+02 -.449E+02 0.818E+02 -.614E+02 0.464E+02 -.567E+01 0.413E+01 -.148E+01 -.319E-03 0.231E-03 -.929E-04
-.705E+02 0.118E+02 0.649E+02 0.756E+02 -.102E+02 -.697E+02 -.515E+01 -.153E+01 0.478E+01 0.240E-03 0.102E-03 -.155E-03
-.352E+02 0.834E+02 -.330E+02 0.371E+02 -.888E+02 0.373E+02 -.194E+01 0.539E+01 -.431E+01 0.997E-04 -.177E-03 0.222E-03
-----------------------------------------------------------------------------------------------
0.388E+02 -.584E+02 -.317E+02 -.178E-12 0.114E-12 0.341E-12 -.388E+02 0.584E+02 0.317E+02 0.114E-02 0.744E-03 0.210E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.30964 10.55528 4.77381 -0.000282 -0.000976 -0.005619
7.86790 7.95127 4.04219 0.000225 -0.007195 0.003200
3.96216 9.13072 3.29356 0.001623 0.001317 -0.001343
19.50072 12.76317 7.41550 0.021642 0.006152 0.005335
16.61343 11.61004 7.44816 0.014065 0.012922 0.010638
17.99844 15.50421 7.41330 0.000140 -0.004003 -0.001608
7.92666 9.81471 4.14669 -0.002507 -0.005201 -0.002556
4.90886 10.72465 3.55917 0.002680 0.000634 0.002941
10.66970 10.80029 5.28834 0.001450 0.005224 0.001034
13.33867 9.50663 5.29320 -0.007390 0.008123 -0.032227
11.10116 8.45661 7.15524 -0.001523 -0.002541 0.006378
18.31895 11.48645 6.70100 0.004592 0.011351 0.010801
19.42627 14.49528 6.74232 0.009063 0.001966 -0.006611
19.22221 8.43213 6.64422 0.001241 0.002060 0.000267
17.27479 6.40488 5.58684 -0.004418 0.001811 -0.002754
17.12095 7.32197 8.51298 0.001740 -0.002137 -0.007298
8.30344 10.47373 2.67809 -0.003757 -0.007381 -0.012565
9.12546 10.22173 5.21054 -0.006033 0.004993 0.000243
5.64326 11.24179 2.14478 -0.009624 0.006718 -0.008161
3.84852 11.94628 3.96492 -0.010697 -0.002108 0.007902
18.23683 11.65204 5.05549 -0.015749 0.000352 0.025840
18.90684 9.99061 7.06205 0.020427 -0.005882 0.002542
19.30019 14.27833 5.08528 0.006815 -0.002303 0.002732
20.85386 15.32335 6.97765 0.001239 -0.000679 -0.013147
11.71022 9.54073 5.91346 0.000671 0.000836 -0.012359
10.22700 9.21289 8.43577 0.006092 -0.002084 0.005318
13.98333 11.10747 5.37379 -0.037310 0.003157 -0.027381
17.86111 7.38934 6.91482 -0.001125 0.004893 0.008740
18.17732 7.69721 9.81654 0.011686 0.012860 0.012357
18.32511 5.15049 5.02669 -0.008960 -0.001140 0.009394
5.96095 9.98300 5.65073 0.000200 0.002317 0.000788
6.54523 11.57203 5.13605 0.001077 -0.000938 -0.003121
7.53888 10.87974 2.21785 0.001940 -0.004839 0.000884
7.71298 7.49090 5.02941 -0.003968 -0.003681 0.002988
8.81945 7.57037 3.64082 -0.003045 -0.001834 0.000973
7.06473 7.60996 3.37143 -0.001634 -0.000746 -0.000498
3.16688 9.25514 2.54257 -0.000607 0.001372 0.000044
3.49579 8.77628 4.22629 -0.002095 0.002056 0.001395
4.63383 8.33424 2.93922 -0.002758 -0.003914 0.000165
5.08784 11.70406 1.49703 0.002675 -0.002527 0.006741
2.99646 11.69896 4.35511 0.009180 -0.004546 -0.001917
11.16269 11.19949 3.94075 -0.002681 0.001902 0.000279
10.63693 11.97702 6.20464 -0.002960 -0.001790 0.001136
14.06670 8.46541 6.08629 -0.000826 0.010000 -0.009129
13.40774 9.15724 3.84305 -0.018469 -0.028909 -0.006134
10.15781 7.47395 6.54999 -0.005876 -0.008288 -0.000002
12.28646 7.77196 7.74278 -0.001442 0.000243 -0.000450
9.27880 9.54255 8.27084 -0.009192 -0.000201 -0.002391
10.70713 9.82141 9.09534 -0.006684 -0.001068 -0.002288
14.68901 11.39844 4.69966 -0.005660 -0.015218 -0.022554
14.15497 11.54889 6.27431 -0.060108 0.015084 -0.023973
19.37375 12.79202 8.51147 0.011669 0.003784 -0.003018
20.52230 12.38819 7.22893 0.026963 0.014394 0.002625
18.61143 12.49608 4.72537 -0.006447 -0.001585 0.002208
16.61139 11.41350 8.52962 0.034773 0.018420 0.035943
15.96617 10.86120 6.96963 0.020499 -0.020414 0.034331
16.17178 12.60496 7.27497 0.016835 -0.026827 0.018305
17.97583 16.51260 6.97247 0.000719 0.006213 -0.002355
18.06015 15.61446 8.50753 0.003217 0.002395 -0.003013
17.03610 15.02131 7.18603 -0.001729 0.002068 -0.000888
19.53807 15.02701 4.51591 0.002892 0.002688 -0.005228
20.86495 16.02309 7.64750 0.000328 0.016012 0.013165
19.56765 8.33190 5.19273 0.002681 0.000333 0.002077
20.39783 8.02501 7.46600 0.003746 -0.003380 0.004075
16.02156 5.76480 6.07944 0.001771 0.002836 -0.000175
17.02927 7.26146 4.39304 0.000267 0.004009 -0.002708
16.00446 8.30920 8.60699 0.001342 -0.007891 0.003078
16.60615 5.93265 8.68755 0.003801 -0.002116 -0.000793
18.37486 8.66952 10.04001 -0.004681 -0.009355 -0.004479
18.98853 7.11608 10.01376 -0.002963 0.001122 -0.000559
19.06326 5.37158 4.36276 0.005297 0.000467 -0.009315
18.61061 4.39411 5.64489 -0.004065 0.000615 -0.008247
-----------------------------------------------------------------------------------
total drift: -0.004617 -0.012819 -0.001291
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.4734262001 eV
energy without entropy= -383.5236750970 energy(sigma->0) = -383.49017583
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.672 1.492 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 1.494 0.013 2.179
5 0.673 1.507 0.017 2.197
6 0.672 1.504 0.017 2.193
7 0.667 0.960 0.333 1.960
8 0.672 0.958 0.318 1.948
9 0.677 0.961 0.266 1.904
10 0.679 0.984 0.238 1.902
11 0.679 0.981 0.235 1.896
12 0.666 0.962 0.336 1.964
13 0.672 0.959 0.318 1.949
14 0.674 0.966 0.275 1.914
15 0.679 0.981 0.236 1.895
16 0.679 0.979 0.236 1.895
17 1.244 2.950 0.010 4.204
18 1.236 2.971 0.005 4.212
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 4.216
23 1.242 2.953 0.010 4.204
24 1.245 2.944 0.010 4.200
25 0.974 2.195 0.006 3.175
26 0.964 2.234 0.014 3.212
27 0.965 2.234 0.014 3.213
28 0.975 2.195 0.006 3.175
29 0.961 2.241 0.014 3.216
30 0.964 2.232 0.014 3.210
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 0.151 0.001 0.000 0.152
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 0.160 0.004 0.000 0.164
51 0.161 0.004 0.000 0.165
52 0.159 0.002 0.000 0.162
53 0.158 0.002 0.000 0.161
54 0.148 0.006 0.000 0.154
55 0.162 0.002 0.000 0.164
56 0.161 0.002 0.000 0.163
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.152
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.152
68 0.152 0.001 0.000 0.153
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 0.165
--------------------------------------------------
tot 33.10 55.78 3.03 91.91
total amount of memory used by VASP MPI-rank0 563013. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7981. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 706.237
User time (sec): 632.202
System time (sec): 74.035
Elapsed time (sec): 708.805
Maximum memory used (kb): 1305064.
Average memory used (kb): N/A
Minor page faults: 390661
Major page faults: 0
Voluntary context switches: 12653