./iterations/neb0_image06_iter21_OUTCAR.out output for 3: 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
running
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 02:35:59
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 0.216 0.527 0.327- 31 1.10 32 1.10 8 1.86 7 1.89
2 0.268 0.397 0.278- 34 1.10 35 1.10 36 1.10 7 1.87
3 0.137 0.456 0.228- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.645 0.639 0.486- 53 1.10 52 1.10 13 1.86 12 1.87
5 0.550 0.582 0.490- 56 1.10 57 1.10 55 1.10 12 1.86
6 0.595 0.776 0.486- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.270 0.490 0.285- 18 1.65 17 1.65 2 1.87 1 1.89
8 0.169 0.535 0.246- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.361 0.539 0.361- 42 1.49 43 1.49 18 1.65 25 1.75
10 0.450 0.474 0.361- 45 1.49 44 1.50 27 1.73 25 1.75
11 0.375 0.422 0.486- 46 1.49 47 1.49 26 1.73 25 1.75
12 0.606 0.576 0.438- 22 1.65 21 1.65 5 1.86 4 1.87
13 0.642 0.726 0.441- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.635 0.423 0.434- 64 1.49 63 1.49 22 1.64 28 1.74
15 0.571 0.321 0.364- 66 1.49 65 1.49 30 1.73 28 1.75
16 0.565 0.367 0.559- 68 1.49 67 1.50 29 1.72 28 1.77
17 0.282 0.523 0.187- 33 0.98 7 1.65
18 0.309 0.510 0.356- 9 1.65 7 1.65
19 0.193 0.561 0.152- 40 0.97 8 1.68
20 0.134 0.596 0.273- 41 0.97 8 1.67
21 0.603 0.584 0.329- 54 0.98 12 1.65
22 0.625 0.500 0.462- 14 1.64 12 1.65
23 0.638 0.715 0.330- 61 0.97 13 1.68
24 0.690 0.767 0.457- 62 0.97 13 1.67
25 0.395 0.476 0.403- 10 1.75 9 1.75 11 1.75
26 0.346 0.460 0.571- 49 1.02 48 1.02 11 1.73
27 0.470 0.555 0.364- 51 1.02 50 1.02 10 1.73
28 0.590 0.370 0.452- 14 1.74 15 1.75 16 1.77
29 0.601 0.386 0.646- 70 1.01 69 1.01 16 1.72
30 0.606 0.258 0.326- 71 1.02 72 1.02 15 1.73
31 0.204 0.498 0.385- 1 1.10
32 0.223 0.578 0.351- 1 1.10
33 0.257 0.543 0.156- 17 0.98
34 0.262 0.374 0.344- 2 1.10
35 0.299 0.378 0.251- 2 1.10
36 0.241 0.380 0.233- 2 1.10
37 0.111 0.462 0.178- 3 1.10
38 0.122 0.438 0.290- 3 1.10
39 0.160 0.416 0.204- 3 1.10
40 0.175 0.584 0.108- 19 0.97
41 0.105 0.584 0.299- 20 0.97
42 0.377 0.559 0.271- 9 1.49
43 0.360 0.598 0.422- 9 1.49
44 0.474 0.423 0.414- 10 1.50
45 0.452 0.456 0.264- 10 1.49
46 0.344 0.373 0.445- 11 1.49
47 0.415 0.388 0.525- 11 1.49
48 0.315 0.476 0.560- 26 1.02
49 0.362 0.490 0.615- 26 1.02
50 0.494 0.569 0.321- 27 1.02
51 0.475 0.577 0.424- 27 1.02
52 0.640 0.641 0.559- 4 1.10
53 0.679 0.620 0.473- 4 1.10
54 0.615 0.626 0.307- 21 0.98
55 0.549 0.572 0.562- 5 1.10
56 0.529 0.543 0.458- 5 1.10
57 0.534 0.631 0.477- 5 1.10
58 0.594 0.827 0.456- 6 1.10
59 0.597 0.782 0.559- 6 1.10
60 0.563 0.752 0.471- 6 1.10
61 0.646 0.752 0.293- 23 0.97
62 0.690 0.802 0.501- 24 0.97
63 0.647 0.418 0.338- 14 1.49
64 0.675 0.402 0.489- 14 1.49
65 0.529 0.289 0.397- 15 1.49
66 0.562 0.364 0.285- 15 1.49
67 0.528 0.417 0.566- 16 1.50
68 0.548 0.298 0.571- 16 1.49
69 0.607 0.434 0.661- 29 1.01
70 0.628 0.357 0.659- 29 1.01
71 0.630 0.270 0.282- 30 1.02
72 0.615 0.221 0.368- 30 1.02
LATTYP: Found a simple orthorhombic cell.
ALAT = 15.0000000000
B/A-ratio = 1.3333333333
C/A-ratio = 2.0000000000
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, -15.0000000000)
A2 = ( 0.0000000000, 20.0000000000, 0.0000000000)
A3 = ( 30.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 9000.0000
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
position of ions in fractional coordinates (direct lattice)
0.215593200 0.526781540 0.326780380
0.267565910 0.396609040 0.278037870
0.137332830 0.455537080 0.228056520
0.645035120 0.639278670 0.485821100
0.549583450 0.582014330 0.489791100
0.594673450 0.776128290 0.485680240
0.269529530 0.489811290 0.285028430
0.168900550 0.535231300 0.245832090
0.360930670 0.539109030 0.361001020
0.449526560 0.474034930 0.360679450
0.375263150 0.421770200 0.485689170
0.605939770 0.575519410 0.438389100
0.642259590 0.725726190 0.440893650
0.635492820 0.422502210 0.434335490
0.570547460 0.321219780 0.363918080
0.565445930 0.367037720 0.559139990
0.282084500 0.522788800 0.187129080
0.309441130 0.510173270 0.355882690
0.193403320 0.561215770 0.151604710
0.133523430 0.596300630 0.272835960
0.602502290 0.583648970 0.328913650
0.624989110 0.500377450 0.462161190
0.638074310 0.714843980 0.330459940
0.689853690 0.767115120 0.456655180
0.395331220 0.475897350 0.402914480
0.346156790 0.459678850 0.571062770
0.469576590 0.554964270 0.364005870
0.590088790 0.370330920 0.452347180
0.600778000 0.385880200 0.645670700
0.605515580 0.258402800 0.326475980
0.203971900 0.498182030 0.385271850
0.223435360 0.577626070 0.350947180
0.256591170 0.543009790 0.156434230
0.262395080 0.373602100 0.343857930
0.299276890 0.377563010 0.251264360
0.240780550 0.379541600 0.233336150
0.110814010 0.461769260 0.178016740
0.121802110 0.437836940 0.290271460
0.159737770 0.415728870 0.204464260
0.174878530 0.584216070 0.108364660
0.105140740 0.583984000 0.298892650
0.377343090 0.558990860 0.271215770
0.359866920 0.597862530 0.422190650
0.474148260 0.422742810 0.414021900
0.452169490 0.456387190 0.263974990
0.343873790 0.372744680 0.445280860
0.414820060 0.387663130 0.524727760
0.314536900 0.476203910 0.559928500
0.362197380 0.490149830 0.614968210
0.494486080 0.568678110 0.321480750
0.474948690 0.576727220 0.424431860
0.640499460 0.640544820 0.558787430
0.678997340 0.620457870 0.473418750
0.615050800 0.625677810 0.306577750
0.549050130 0.572013870 0.561983400
0.529088330 0.543254720 0.457995370
0.534152410 0.631007650 0.476922400
0.593910910 0.826570930 0.456298910
0.596729330 0.781671880 0.558624960
0.562592180 0.752028690 0.470541130
0.645986620 0.752303660 0.292524260
0.690207640 0.802145960 0.501314370
0.646956730 0.417564760 0.337592160
0.674641240 0.402277100 0.489151270
0.528821950 0.289221820 0.396845120
0.562400220 0.364013070 0.284518500
0.528186710 0.416547840 0.565516010
0.548217800 0.297623690 0.570716750
0.607150080 0.434254760 0.660846200
0.627566570 0.356825640 0.659003850
0.630209670 0.269572860 0.282257100
0.615108220 0.220584140 0.367836640
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)
0.21559320 0.52678154 0.32678038
0.26756591 0.39660904 0.27803787
0.13733283 0.45553708 0.22805652
0.64503512 0.63927867 0.48582110
0.54958345 0.58201433 0.48979110
0.59467345 0.77612829 0.48568024
0.26952953 0.48981129 0.28502843
0.16890055 0.53523130 0.24583209
0.36093067 0.53910903 0.36100102
0.44952656 0.47403493 0.36067945
0.37526315 0.42177020 0.48568917
0.60593977 0.57551941 0.43838910
0.64225959 0.72572619 0.44089365
0.63549282 0.42250221 0.43433549
0.57054746 0.32121978 0.36391808
0.56544593 0.36703772 0.55913999
0.28208450 0.52278880 0.18712908
0.30944113 0.51017327 0.35588269
0.19340332 0.56121577 0.15160471
0.13352343 0.59630063 0.27283596
0.60250229 0.58364897 0.32891365
0.62498911 0.50037745 0.46216119
0.63807431 0.71484398 0.33045994
0.68985369 0.76711512 0.45665518
0.39533122 0.47589735 0.40291448
0.34615679 0.45967885 0.57106277
0.46957659 0.55496427 0.36400587
0.59008879 0.37033092 0.45234718
0.60077800 0.38588020 0.64567070
0.60551558 0.25840280 0.32647598
0.20397190 0.49818203 0.38527185
0.22343536 0.57762607 0.35094718
0.25659117 0.54300979 0.15643423
0.26239508 0.37360210 0.34385793
0.29927689 0.37756301 0.25126436
0.24078055 0.37954160 0.23333615
0.11081401 0.46176926 0.17801674
0.12180211 0.43783694 0.29027146
0.15973777 0.41572887 0.20446426
0.17487853 0.58421607 0.10836466
0.10514074 0.58398400 0.29889265
0.37734309 0.55899086 0.27121577
0.35986692 0.59786253 0.42219065
0.47414826 0.42274281 0.41402190
0.45216949 0.45638719 0.26397499
0.34387379 0.37274468 0.44528086
0.41482006 0.38766313 0.52472776
0.31453690 0.47620391 0.55992850
0.36219738 0.49014983 0.61496821
0.49448608 0.56867811 0.32148075
0.47494869 0.57672722 0.42443186
0.64049946 0.64054482 0.55878743
0.67899734 0.62045787 0.47341875
0.61505080 0.62567781 0.30657775
0.54905013 0.57201387 0.56198340
0.52908833 0.54325472 0.45799537
0.53415241 0.63100765 0.47692240
0.59391091 0.82657093 0.45629891
0.59672933 0.78167188 0.55862496
0.56259218 0.75202869 0.47054113
0.64598662 0.75230366 0.29252426
0.69020764 0.80214596 0.50131437
0.64695673 0.41756476 0.33759216
0.67464124 0.40227710 0.48915127
0.52882195 0.28922182 0.39684512
0.56240022 0.36401307 0.28451850
0.52818671 0.41654784 0.56551601
0.54821780 0.29762369 0.57071675
0.60715008 0.43425476 0.66084620
0.62756657 0.35682564 0.65900385
0.63020967 0.26957286 0.28225710
0.61510822 0.22058414 0.36783664
position of ions in cartesian coordinates (Angst):
6.46779600 10.53563080 4.90170570
8.02697730 7.93218080 4.17056805
4.11998490 9.11074160 3.42084780
19.35105360 12.78557340 7.28731650
16.48750350 11.64028660 7.34686650
17.84020350 15.52256580 7.28520360
8.08588590 9.79622580 4.27542645
5.06701650 10.70462600 3.68748135
10.82792010 10.78218060 5.41501530
13.48579680 9.48069860 5.41019175
11.25789450 8.43540400 7.28533755
18.17819310 11.51038820 6.57583650
19.26778770 14.51452380 6.61340475
19.06478460 8.45004420 6.51503235
17.11642380 6.42439560 5.45877120
16.96337790 7.34075440 8.38709985
8.46253500 10.45577600 2.80693620
9.28323390 10.20346540 5.33824035
5.80209960 11.22431540 2.27407065
4.00570290 11.92601260 4.09253940
18.07506870 11.67297940 4.93370475
18.74967330 10.00754900 6.93241785
19.14222930 14.29687960 4.95689910
20.69561070 15.34230240 6.84982770
11.85993660 9.51794700 6.04371720
10.38470370 9.19357700 8.56594155
14.08729770 11.09928540 5.46008805
17.70266370 7.40661840 6.78520770
18.02334000 7.71760400 9.68506050
18.16546740 5.16805600 4.89713970
6.11915700 9.96364060 5.77907775
6.70306080 11.55252140 5.26420770
7.69773510 10.86019580 2.34651345
7.87185240 7.47204200 5.15786895
8.97830670 7.55126020 3.76896540
7.22341650 7.59083200 3.50004225
3.32442030 9.23538520 2.67025110
3.65406330 8.75673880 4.35407190
4.79213310 8.31457740 3.06696390
5.24635590 11.68432140 1.62546990
3.15422220 11.67968000 4.48338975
11.32029270 11.17981720 4.06823655
10.79600760 11.95725060 6.33285975
14.22444780 8.45485620 6.21032850
13.56508470 9.12774380 3.95962485
10.31621370 7.45489360 6.67921290
12.44460180 7.75326260 7.87091640
9.43610700 9.52407820 8.39892750
10.86592140 9.80299660 9.22452315
14.83458240 11.37356220 4.82221125
14.24846070 11.53454440 6.36647790
19.21498380 12.81089640 8.38181145
20.36992020 12.40915740 7.10128125
18.45152400 12.51355620 4.59866625
16.47150390 11.44027740 8.42975100
15.87264990 10.86509440 6.86993055
16.02457230 12.62015300 7.15383600
17.81732730 16.53141860 6.84448365
17.90187990 15.63343760 8.37937440
16.87776540 15.04057380 7.05811695
19.37959860 15.04607320 4.38786390
20.70622920 16.04291920 7.51971555
19.40870190 8.35129520 5.06388240
20.23923720 8.04554200 7.33726905
15.86465850 5.78443640 5.95267680
16.87200660 7.28026140 4.26777750
15.84560130 8.33095680 8.48274015
16.44653400 5.95247380 8.56075125
18.21450240 8.68509520 9.91269300
18.82699710 7.13651280 9.88505775
18.90629010 5.39145720 4.23385650
18.45324660 4.41168280 5.51754960
--------------------------------------------------------------------------------------------------------
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 563032. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 8000. 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 2401
Maximum index for augmentation-charges 1425 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.085
Maximum number of real-space cells 2x 3x 4
Maximum number of reciprocal cells 4x 3x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 330
total energy-change (2. order) : 0.1451023E+04 (-0.4422428E+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 = 14852.66544059
-Hartree energ DENC = -20368.68748259
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.23421478
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.00314670
eigenvalues EBANDS = -1103.03623410
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1451.02274417 eV
energy without entropy = 1451.02589087 energy(sigma->0) = 1451.02379307
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 426
total energy-change (2. order) :-0.1223449E+04 (-0.1147238E+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 = 14852.66544059
-Hartree energ DENC = -20368.68748259
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.23421478
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05668609
eigenvalues EBANDS = -2326.54465334
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 227.57415773 eV
energy without entropy = 227.51747163 energy(sigma->0) = 227.55526236
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.5929830E+03 (-0.5896872E+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 = 14852.66544059
-Hartree energ DENC = -20368.68748259
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.23421478
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02974622
eigenvalues EBANDS = -2919.50075280
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -365.40888161 eV
energy without entropy = -365.43862783 energy(sigma->0) = -365.41879702
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.6779658E+02 (-0.6754176E+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 = 14852.66544059
-Hartree energ DENC = -20368.68748259
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.23421478
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03856661
eigenvalues EBANDS = -2987.30615307
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.20546148 eV
energy without entropy = -433.24402810 energy(sigma->0) = -433.21831702
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1483590E+01 (-0.1481131E+01)
number of electron 184.0000006 magnetization
augmentation part 8.2875957 magnetization
Broyden mixing:
rms(total) = 0.42651E+01 rms(broyden)= 0.42626E+01
rms(prec ) = 0.44248E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.66544059
-Hartree energ DENC = -20368.68748259
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.23421478
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03901606
eigenvalues EBANDS = -2988.79019296
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.68905193 eV
energy without entropy = -434.72806799 energy(sigma->0) = -434.70205729
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4582430E+02 (-0.1483900E+02)
number of electron 183.9999999 magnetization
augmentation part 6.3911809 magnetization
Broyden mixing:
rms(total) = 0.20824E+01 rms(broyden)= 0.20817E+01
rms(prec ) = 0.21206E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1509
1.1509
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.66544059
-Hartree energ DENC = -20796.98478336
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.48756309
PAW double counting = 10131.80114773 -9986.31535491
entropy T*S EENTRO = 0.03981999
eigenvalues EBANDS = -2534.80029282
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.86475409 eV
energy without entropy = -388.90457408 energy(sigma->0) = -388.87802742
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3438248E+01 (-0.1314280E+01)
number of electron 183.9999999 magnetization
augmentation part 6.1005776 magnetization
Broyden mixing:
rms(total) = 0.10401E+01 rms(broyden)= 0.10399E+01
rms(prec ) = 0.10651E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2886
1.2886 1.2886
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.66544059
-Hartree energ DENC = -20939.62708864
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.65184886
PAW double counting = 15042.46209862 -14897.69877789
entropy T*S EENTRO = 0.01984927
eigenvalues EBANDS = -2396.14158220
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.42650579 eV
energy without entropy = -385.44635506 energy(sigma->0) = -385.43312221
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1474658E+01 (-0.1838671E+00)
number of electron 184.0000000 magnetization
augmentation part 6.1952391 magnetization
Broyden mixing:
rms(total) = 0.42595E+00 rms(broyden)= 0.42590E+00
rms(prec ) = 0.44507E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4758
2.2789 1.0743 1.0743
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.66544059
-Hartree energ DENC = -21013.53269245
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.63021925
PAW double counting = 17274.61565021 -17130.06668137
entropy T*S EENTRO = 0.04481761
eigenvalues EBANDS = -2324.55030754
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.95184810 eV
energy without entropy = -383.99666570 energy(sigma->0) = -383.96678730
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5406750E+00 (-0.9463762E-01)
number of electron 184.0000001 magnetization
augmentation part 6.1682146 magnetization
Broyden mixing:
rms(total) = 0.10179E+00 rms(broyden)= 0.10166E+00
rms(prec ) = 0.12256E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3311
2.3238 1.0449 1.0449 0.9109
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.66544059
-Hartree energ DENC = -21097.93298440
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.79696963
PAW double counting = 18959.23612064 -18814.99432228
entropy T*S EENTRO = 0.02781132
eigenvalues EBANDS = -2243.45191421
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41117312 eV
energy without entropy = -383.43898444 energy(sigma->0) = -383.42044356
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.5639375E-01 (-0.2012573E-01)
number of electron 184.0000000 magnetization
augmentation part 6.1587567 magnetization
Broyden mixing:
rms(total) = 0.95536E-01 rms(broyden)= 0.95395E-01
rms(prec ) = 0.11184E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1754
2.3029 1.1758 0.9318 0.9318 0.5346
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.66544059
-Hartree energ DENC = -21117.29253208
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.32589033
PAW double counting = 19042.10943055 -18897.84254504
entropy T*S EENTRO = 0.03611549
eigenvalues EBANDS = -2224.59828479
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.35477937 eV
energy without entropy = -383.39089485 energy(sigma->0) = -383.36681786
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.2374155E-01 (-0.1305932E-01)
number of electron 184.0000001 magnetization
augmentation part 6.1546742 magnetization
Broyden mixing:
rms(total) = 0.77444E-01 rms(broyden)= 0.77272E-01
rms(prec ) = 0.94420E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1968
2.2443 1.4148 1.1222 1.1222 0.9191 0.3580
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.66544059
-Hartree energ DENC = -21124.79195904
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.44820725
PAW double counting = 19035.03249250 -18890.73510578
entropy T*S EENTRO = 0.04308006
eigenvalues EBANDS = -2217.23489900
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.33103781 eV
energy without entropy = -383.37411787 energy(sigma->0) = -383.34539783
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 381
total energy-change (2. order) : 0.1114057E-01 (-0.1149309E-01)
number of electron 184.0000000 magnetization
augmentation part 6.1554934 magnetization
Broyden mixing:
rms(total) = 0.99604E-01 rms(broyden)= 0.99375E-01
rms(prec ) = 0.11422E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1323
2.0698 2.0698 1.0827 1.0827 0.6302 0.6302 0.3606
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.66544059
-Hartree energ DENC = -21140.80054591
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.69895574
PAW double counting = 19022.85358809 -18878.49465886
entropy T*S EENTRO = 0.03967387
eigenvalues EBANDS = -2201.52405637
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.31989725 eV
energy without entropy = -383.35957112 energy(sigma->0) = -383.33312187
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.2962413E-01 (-0.1034640E-01)
number of electron 184.0000000 magnetization
augmentation part 6.1565047 magnetization
Broyden mixing:
rms(total) = 0.30787E-01 rms(broyden)= 0.30552E-01
rms(prec ) = 0.45009E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1990
2.4764 2.4764 1.0946 1.0946 0.8627 0.6018 0.6018 0.3832
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.66544059
-Hartree energ DENC = -21150.67512857
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.85895096
PAW double counting = 19013.12739581 -18868.74207258
entropy T*S EENTRO = 0.04088463
eigenvalues EBANDS = -2191.80744954
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.29027312 eV
energy without entropy = -383.33115775 energy(sigma->0) = -383.30390133
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.8430917E-02 (-0.2007998E-02)
number of electron 184.0000000 magnetization
augmentation part 6.1513076 magnetization
Broyden mixing:
rms(total) = 0.27947E-01 rms(broyden)= 0.27930E-01
rms(prec ) = 0.37587E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2340
2.7026 2.7026 1.1353 1.1353 0.9747 0.8140 0.8140 0.4135 0.4135
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.66544059
-Hartree energ DENC = -21169.99425967
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18619310
PAW double counting = 19011.82696157 -18867.40775571
entropy T*S EENTRO = 0.04075399
eigenvalues EBANDS = -2172.84088166
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.28184220 eV
energy without entropy = -383.32259619 energy(sigma->0) = -383.29542686
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.2351437E-02 (-0.1121034E-02)
number of electron 184.0000000 magnetization
augmentation part 6.1491704 magnetization
Broyden mixing:
rms(total) = 0.15498E-01 rms(broyden)= 0.15465E-01
rms(prec ) = 0.22877E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2314
3.1568 2.5290 1.1722 1.1722 1.0171 0.8768 0.8768 0.6584 0.4273 0.4273
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.66544059
-Hartree energ DENC = -21181.86003970
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.33057469
PAW double counting = 18993.39805854 -18848.96428072
entropy T*S EENTRO = 0.04070726
eigenvalues EBANDS = -2161.13635989
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.28419364 eV
energy without entropy = -383.32490090 energy(sigma->0) = -383.29776272
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7429324E-02 (-0.3682788E-03)
number of electron 184.0000000 magnetization
augmentation part 6.1495621 magnetization
Broyden mixing:
rms(total) = 0.16880E-01 rms(broyden)= 0.16867E-01
rms(prec ) = 0.22062E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3764
4.1151 2.4843 2.0103 1.1635 1.1635 0.8553 0.8553 0.9234 0.7328 0.4184
0.4184
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.66544059
-Hartree energ DENC = -21189.66676859
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.39041941
PAW double counting = 18976.42112880 -18831.97709023
entropy T*S EENTRO = 0.04084612
eigenvalues EBANDS = -2153.40730466
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.29162296 eV
energy without entropy = -383.33246909 energy(sigma->0) = -383.30523834
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1383193E-01 (-0.8893470E-03)
number of electron 184.0000000 magnetization
augmentation part 6.1496168 magnetization
Broyden mixing:
rms(total) = 0.17086E-01 rms(broyden)= 0.17010E-01
rms(prec ) = 0.19589E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3738
4.5952 2.4859 2.2610 1.1546 1.1546 0.9872 0.8654 0.8654 0.6447 0.6447
0.4133 0.4133
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.66544059
-Hartree energ DENC = -21201.91227653
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.47622510
PAW double counting = 18956.65090009 -18812.20065884
entropy T*S EENTRO = 0.04125485
eigenvalues EBANDS = -2141.26804577
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.30545489 eV
energy without entropy = -383.34670974 energy(sigma->0) = -383.31920651
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.4589421E-02 (-0.2153618E-03)
number of electron 184.0000000 magnetization
augmentation part 6.1497760 magnetization
Broyden mixing:
rms(total) = 0.84411E-02 rms(broyden)= 0.84322E-02
rms(prec ) = 0.99746E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3720
4.8895 2.4384 2.4384 1.1159 1.1159 1.0543 0.9348 0.9348 0.7635 0.7635
0.4163 0.4163 0.5541
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.66544059
-Hartree energ DENC = -21204.60327902
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.48891536
PAW double counting = 18954.27201784 -18809.82162136
entropy T*S EENTRO = 0.04085434
eigenvalues EBANDS = -2138.59407766
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.31004431 eV
energy without entropy = -383.35089866 energy(sigma->0) = -383.32366243
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7021550E-02 (-0.7726629E-04)
number of electron 184.0000000 magnetization
augmentation part 6.1490721 magnetization
Broyden mixing:
rms(total) = 0.48647E-02 rms(broyden)= 0.48591E-02
rms(prec ) = 0.61719E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4368
5.4548 2.6941 2.4647 1.2857 1.2857 1.1699 0.9515 0.9515 0.8219 0.8219
0.6919 0.6919 0.4150 0.4150
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.66544059
-Hartree energ DENC = -21206.45192171
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.49180923
PAW double counting = 18960.43549026 -18815.98709530
entropy T*S EENTRO = 0.04075661
eigenvalues EBANDS = -2136.75325114
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.31706586 eV
energy without entropy = -383.35782247 energy(sigma->0) = -383.33065140
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.7931659E-02 (-0.5044682E-04)
number of electron 184.0000000 magnetization
augmentation part 6.1486889 magnetization
Broyden mixing:
rms(total) = 0.33475E-02 rms(broyden)= 0.33445E-02
rms(prec ) = 0.41545E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4940
6.3091 2.8557 2.3929 1.8388 1.1868 1.1868 0.9438 0.9438 0.8220 0.8220
0.9072 0.4151 0.4151 0.6852 0.6852
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.66544059
-Hartree energ DENC = -21208.46756230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.48982971
PAW double counting = 18967.20295198 -18822.75453197
entropy T*S EENTRO = 0.04065436
eigenvalues EBANDS = -2134.74348548
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.32499752 eV
energy without entropy = -383.36565188 energy(sigma->0) = -383.33854897
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.4421966E-02 (-0.2131273E-04)
number of electron 184.0000000 magnetization
augmentation part 6.1486074 magnetization
Broyden mixing:
rms(total) = 0.28474E-02 rms(broyden)= 0.28411E-02
rms(prec ) = 0.34071E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5623
6.9164 3.3279 2.3487 1.9622 1.1496 1.1496 1.2209 1.2209 0.8794 0.8794
0.8143 0.8143 0.8181 0.4151 0.4151 0.6645
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.66544059
-Hartree energ DENC = -21209.45029775
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.48591388
PAW double counting = 18968.92563839 -18824.47572634
entropy T*S EENTRO = 0.04054815
eigenvalues EBANDS = -2133.76264201
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.32941949 eV
energy without entropy = -383.36996764 energy(sigma->0) = -383.34293554
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.3857868E-02 (-0.2645257E-04)
number of electron 184.0000000 magnetization
augmentation part 6.1487555 magnetization
Broyden mixing:
rms(total) = 0.14704E-02 rms(broyden)= 0.14633E-02
rms(prec ) = 0.18549E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6316
7.6032 3.8115 2.3418 2.3418 1.1903 1.1903 1.2556 1.2556 1.0374 0.8528
0.8528 0.8425 0.8425 0.8186 0.4151 0.4151 0.6703
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.66544059
-Hartree energ DENC = -21209.90559387
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.47812127
PAW double counting = 18969.84925657 -18825.39879226
entropy T*S EENTRO = 0.04051408
eigenvalues EBANDS = -2133.30392934
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.33327736 eV
energy without entropy = -383.37379144 energy(sigma->0) = -383.34678205
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.2139480E-02 (-0.1196117E-04)
number of electron 184.0000000 magnetization
augmentation part 6.1487487 magnetization
Broyden mixing:
rms(total) = 0.92482E-03 rms(broyden)= 0.92170E-03
rms(prec ) = 0.11466E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6572
7.8116 4.1373 2.5078 2.5078 1.2134 1.2134 1.3207 1.3207 1.0725 0.9956
0.9956 0.8350 0.8350 0.7850 0.7850 0.6639 0.4151 0.4151
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.66544059
-Hartree energ DENC = -21210.10953346
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.47433836
PAW double counting = 18971.35964041 -18826.90907426
entropy T*S EENTRO = 0.04041621
eigenvalues EBANDS = -2133.09835029
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.33541684 eV
energy without entropy = -383.37583305 energy(sigma->0) = -383.34888891
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 273
total energy-change (2. order) :-0.9114816E-03 (-0.3920043E-05)
number of electron 184.0000000 magnetization
augmentation part 6.1487123 magnetization
Broyden mixing:
rms(total) = 0.84031E-03 rms(broyden)= 0.84000E-03
rms(prec ) = 0.98554E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7081
8.1116 4.8704 2.6072 2.6072 1.5463 1.5463 1.1761 1.1761 1.1691 1.0218
1.0218 0.8473 0.8473 0.8079 0.8079 0.4151 0.4151 0.7878 0.6715
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.66544059
-Hartree energ DENC = -21210.14535347
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.47273230
PAW double counting = 18970.98608253 -18826.53548607
entropy T*S EENTRO = 0.04038207
eigenvalues EBANDS = -2133.06183187
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.33632832 eV
energy without entropy = -383.37671039 energy(sigma->0) = -383.34978901
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 255
total energy-change (2. order) :-0.5265799E-03 (-0.2262300E-05)
number of electron 184.0000000 magnetization
augmentation part 6.1486771 magnetization
Broyden mixing:
rms(total) = 0.36670E-03 rms(broyden)= 0.36294E-03
rms(prec ) = 0.45561E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7229
8.3052 5.1768 2.6751 2.6751 1.6423 1.6423 1.1958 1.1958 1.2096 1.0967
1.0967 0.8482 0.8482 0.7999 0.7999 0.9240 0.8296 0.4151 0.4151 0.6675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.66544059
-Hartree energ DENC = -21210.19330045
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.47233539
PAW double counting = 18970.76386922 -18826.31355918
entropy T*S EENTRO = 0.04036724
eigenvalues EBANDS = -2133.01371330
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.33685490 eV
energy without entropy = -383.37722214 energy(sigma->0) = -383.35031064
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1867250E-03 (-0.4861386E-06)
number of electron 184.0000000 magnetization
augmentation part 6.1486676 magnetization
Broyden mixing:
rms(total) = 0.33108E-03 rms(broyden)= 0.33072E-03
rms(prec ) = 0.39500E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7594
8.4367 5.5862 3.0620 2.5678 2.0867 1.1773 1.1773 1.3684 1.3684 1.2989
1.2989 0.8485 0.8485 0.9120 0.9120 0.8269 0.8269 0.8452 0.4151 0.4151
0.6677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.66544059
-Hartree energ DENC = -21210.21590961
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.47231997
PAW double counting = 18970.37059701 -18825.92033649
entropy T*S EENTRO = 0.04034775
eigenvalues EBANDS = -2132.99120643
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.33704162 eV
energy without entropy = -383.37738937 energy(sigma->0) = -383.35049087
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.1324811E-03 (-0.4625518E-06)
number of electron 184.0000000 magnetization
augmentation part 6.1486824 magnetization
Broyden mixing:
rms(total) = 0.16695E-03 rms(broyden)= 0.16612E-03
rms(prec ) = 0.20322E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7712
8.5628 5.7525 3.2760 2.5243 2.1831 1.7136 1.2115 1.2115 1.3343 1.3343
0.4151 0.4151 1.0915 1.0915 0.8489 0.8489 1.0048 1.0048 0.8154 0.8154
0.8423 0.6682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.66544059
-Hartree energ DENC = -21210.23022964
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.47211782
PAW double counting = 18970.04116260 -18825.59090492
entropy T*S EENTRO = 0.04032141
eigenvalues EBANDS = -2132.97678758
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.33717410 eV
energy without entropy = -383.37749552 energy(sigma->0) = -383.35061458
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.4911410E-04 (-0.1771829E-06)
number of electron 184.0000000 magnetization
augmentation part 6.1486854 magnetization
Broyden mixing:
rms(total) = 0.12306E-03 rms(broyden)= 0.12289E-03
rms(prec ) = 0.15116E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8156
8.6959 6.1321 3.9041 2.5806 2.4527 1.8775 1.4105 1.4105 1.2076 1.2076
1.2282 1.2282 0.4151 0.4151 0.8469 0.8469 0.9561 0.9561 0.8162 0.8162
0.6683 0.8102 0.8773
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.66544059
-Hartree energ DENC = -21210.24561574
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.47224544
PAW double counting = 18970.00715389 -18825.55692069
entropy T*S EENTRO = 0.04030599
eigenvalues EBANDS = -2132.96153829
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.33722322 eV
energy without entropy = -383.37752921 energy(sigma->0) = -383.35065855
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.3732187E-04 (-0.1913857E-06)
number of electron 184.0000000 magnetization
augmentation part 6.1486835 magnetization
Broyden mixing:
rms(total) = 0.10634E-03 rms(broyden)= 0.10620E-03
rms(prec ) = 0.11739E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8146
8.7591 6.4660 4.0969 2.5876 2.5876 2.0421 1.2236 1.2236 1.2183 1.2183
0.4151 0.4151 1.2583 1.2583 0.8474 0.8474 1.0863 1.0863 0.8123 0.8123
0.6681 0.9468 0.8367 0.8367
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.66544059
-Hartree energ DENC = -21210.25971139
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.47237183
PAW double counting = 18969.98452800 -18825.53431213
entropy T*S EENTRO = 0.04029180
eigenvalues EBANDS = -2132.94757485
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.33726054 eV
energy without entropy = -383.37755234 energy(sigma->0) = -383.35069114
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.8999898E-05 (-0.6437829E-07)
number of electron 184.0000000 magnetization
augmentation part 6.1486835 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.66544059
-Hartree energ DENC = -21210.26162418
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.47234572
PAW double counting = 18970.03157054 -18825.58133200
entropy T*S EENTRO = 0.04028490
eigenvalues EBANDS = -2132.94566071
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.33726954 eV
energy without entropy = -383.37755444 energy(sigma->0) = -383.35069784
--------------------------------------------------------------------------------------------------------
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 -57.5504 2 -57.3844 3 -57.9442 4 -57.6622 5 -57.5381
6 -58.0448 7 -93.0213 8 -93.4937 9 -92.9895 10 -92.7376
11 -92.7082 12 -93.1941 13 -93.5995 14 -93.1557 15 -92.7862
16 -92.8752 17 -79.3279 18 -79.6573 19 -80.4025 20 -80.2187
21 -79.6058 22 -79.8527 23 -80.5318 24 -80.3040 25 -71.9087
26 -72.1543 27 -72.1615 28 -71.9360 29 -72.3960 30 -72.2309
31 -41.6670 32 -41.5732 33 -43.3776 34 -41.1810 35 -41.1373
36 -41.2417 37 -41.7425 38 -41.7773 39 -41.7112 40 -44.7273
41 -44.6673 42 -39.6918 43 -39.6848 44 -39.7245 45 -39.6857
46 -39.6729 47 -39.7646 48 -42.8497 49 -42.8716 50 -42.8254
51 -42.9118 52 -41.8102 53 -41.7309 54 -43.6313 55 -41.4008
56 -41.3963 57 -41.5409 58 -41.8369 59 -41.8676 60 -41.8156
61 -44.8510 62 -44.7434 63 -39.9372 64 -39.8833 65 -39.8175
66 -39.8267 67 -39.7603 68 -39.8648 69 -43.1576 70 -43.1668
71 -42.9401 72 -42.9547
E-fermi : -5.1182 XC(G=0): -1.0261 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0886 2.00000
2 -24.9788 2.00000
3 -24.5316 2.00000
4 -24.4234 2.00000
5 -24.2328 2.00000
6 -24.0196 2.00000
7 -23.7196 2.00000
8 -23.4862 2.00000
9 -20.6258 2.00000
10 -20.4973 2.00000
11 -20.3561 2.00000
12 -20.2759 2.00000
13 -19.5625 2.00000
14 -19.4793 2.00000
15 -17.3371 2.00000
16 -17.2003 2.00000
17 -16.8551 2.00000
18 -16.6675 2.00000
19 -16.4488 2.00000
20 -16.2393 2.00000
21 -13.7500 2.00000
22 -13.5614 2.00000
23 -13.4043 2.00000
24 -13.1866 2.00000
25 -12.8065 2.00000
26 -12.7596 2.00000
27 -12.5877 2.00000
28 -12.4840 2.00000
29 -12.2959 2.00000
30 -12.0881 2.00000
31 -11.7618 2.00000
32 -11.5739 2.00000
33 -11.5550 2.00000
34 -11.3542 2.00000
35 -11.2831 2.00000
36 -11.2271 2.00000
37 -10.6074 2.00000
38 -10.4809 2.00000
39 -10.2869 2.00000
40 -10.1463 2.00000
41 -10.0498 2.00000
42 -9.8963 2.00000
43 -9.8797 2.00000
44 -9.7585 2.00000
45 -9.6836 2.00000
46 -9.6663 2.00000
47 -9.5430 2.00000
48 -9.5151 2.00000
49 -9.4227 2.00000
50 -9.3840 2.00000
51 -9.3086 2.00000
52 -9.2742 2.00000
53 -9.1535 2.00000
54 -9.0665 2.00000
55 -9.0381 2.00000
56 -8.8824 2.00000
57 -8.8514 2.00000
58 -8.6880 2.00000
59 -8.6640 2.00000
60 -8.5890 2.00000
61 -8.4790 2.00000
62 -8.4310 2.00000
63 -8.2212 2.00000
64 -8.1506 2.00000
65 -8.1374 2.00000
66 -8.0336 2.00000
67 -7.9228 2.00000
68 -7.8841 2.00000
69 -7.8774 2.00000
70 -7.7597 2.00000
71 -7.5584 2.00000
72 -7.4709 2.00000
73 -7.4352 2.00000
74 -7.3225 2.00000
75 -7.2399 2.00000
76 -7.1238 2.00000
77 -7.0283 2.00000
78 -6.9966 2.00000
79 -6.9095 2.00000
80 -6.8205 2.00000
81 -6.8024 2.00000
82 -6.7415 2.00000
83 -6.6899 2.00000
84 -6.5174 2.00000
85 -6.1302 2.00000
86 -6.0817 2.00000
87 -5.8995 2.00000
88 -5.8290 2.00001
89 -5.5501 2.00923
90 -5.3340 2.06303
91 -5.2930 2.01333
92 -5.2567 1.91440
93 -0.8434 -0.00000
94 -0.7423 -0.00000
95 -0.4084 -0.00000
96 -0.2827 -0.00000
97 -0.1898 -0.00000
98 -0.1183 -0.00000
99 -0.0272 -0.00000
100 0.0121 -0.00000
101 0.1691 -0.00000
102 0.2420 0.00000
103 0.2843 0.00000
104 0.3590 0.00000
105 0.3872 0.00000
106 0.4080 0.00000
107 0.5136 0.00000
108 0.5417 0.00000
109 0.5799 0.00000
110 0.6346 0.00000
111 0.6576 0.00000
112 0.6727 0.00000
113 0.6868 0.00000
114 0.7170 0.00000
115 0.7606 0.00000
116 0.7880 0.00000
117 0.8125 0.00000
118 0.8295 0.00000
119 0.8433 0.00000
120 0.8720 0.00000
121 0.9099 0.00000
122 0.9230 0.00000
123 0.9547 0.00000
124 1.0620 0.00000
125 1.0768 0.00000
126 1.0855 0.00000
127 1.1045 0.00000
128 1.1277 0.00000
129 1.1552 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.178 13.534 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.534 17.995 0.002 0.004 -0.002 -0.006 -0.013 0.005
0.001 0.002 -4.315 0.001 -0.003 8.443 -0.003 0.005
0.003 0.004 0.001 -4.312 0.001 -0.003 8.438 -0.002
-0.001 -0.002 -0.003 0.001 -4.308 0.005 -0.002 8.431
-0.004 -0.006 8.443 -0.003 0.005 -18.656 0.005 -0.009
-0.010 -0.013 -0.003 8.438 -0.002 0.005 -18.647 0.003
0.004 0.005 0.005 -0.002 8.431 -0.009 0.003 -18.634
total augmentation occupancy for first ion, spin component: 1
7.242 -3.067 0.101 0.203 -0.040 0.015 0.031 -0.006
-3.067 1.326 -0.076 -0.160 0.038 -0.008 -0.018 0.004
0.101 -0.076 1.590 -0.000 -0.005 0.137 -0.003 0.005
0.203 -0.160 -0.000 1.586 0.001 -0.003 0.131 -0.002
-0.040 0.038 -0.005 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 4923.05532 4301.98660 5627.61077 683.51669 -463.17109 1304.29615
Hartree 6889.14452 6436.44121 7884.68300 585.38040 -390.57212 1252.22079
E(xc) -723.97771 -724.37397 -724.16369 0.25566 -0.29338 -0.01959
Local -13802.79007-12727.73174-15480.59551 -1261.90715 832.02116 -2558.75693
n-local -65.63701 -62.66006 -64.21030 -0.20525 -0.35587 -1.56626
augment 10.93158 10.18171 10.05245 -0.34475 1.46557 -0.02001
Kinetic 2747.64422 2743.03204 2723.21558 -5.90720 21.14697 5.38384
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -8.8663929 -10.3614753 -10.6449511 0.7884040 0.2412330 1.5379934
in kB -1.5783926 -1.8445468 -1.8950110 0.1403514 0.0429442 0.2737931
external PRESSURE = -1.7726501 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 9000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-.296E+02 -.580E+02 -.562E+02 0.309E+02 0.651E+02 0.580E+02 -.131E+01 -.699E+01 -.172E+01 0.103E-04 -.639E-04 -.189E-04
-.771E+02 0.581E+02 -.456E+02 0.831E+02 -.624E+02 0.472E+02 -.577E+01 0.424E+01 -.153E+01 -.229E-04 0.101E-04 -.443E-04
-.711E+02 0.120E+02 0.649E+02 0.761E+02 -.105E+02 -.696E+02 -.512E+01 -.153E+01 0.473E+01 -.295E-03 -.561E-05 0.310E-03
-.359E+02 0.836E+02 -.328E+02 0.378E+02 -.889E+02 0.370E+02 -.194E+01 0.534E+01 -.428E+01 -.130E-03 0.386E-03 -.164E-03
-----------------------------------------------------------------------------------------------
0.380E+02 -.571E+02 -.329E+02 -.178E-12 0.341E-12 -.519E-12 -.380E+02 0.570E+02 0.329E+02 0.341E-02 -.579E-02 0.211E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.46780 10.53563 4.90171 -0.006491 0.003191 0.002020
8.02698 7.93218 4.17057 -0.002867 -0.001358 0.001713
4.11998 9.11074 3.42085 0.001031 0.004235 -0.002352
19.35105 12.78557 7.28732 0.058444 -0.005068 -0.008558
16.48750 11.64029 7.34687 0.093282 -0.147617 0.123126
17.84020 15.52257 7.28520 -0.000522 0.007753 -0.004163
8.08589 9.79623 4.27543 -0.020585 -0.016673 -0.020295
5.06702 10.70463 3.68748 -0.002685 0.010125 -0.005364
10.82792 10.78218 5.41502 0.000164 -0.029808 0.014982
13.48580 9.48070 5.41019 -0.170302 0.063961 -0.151021
11.25789 8.43540 7.28534 -0.036640 0.042537 0.038593
18.17819 11.51039 6.57584 -0.058664 -0.004441 0.191723
19.26779 14.51452 6.61340 0.054628 0.039071 0.011013
19.06478 8.45004 6.51503 -0.053604 -0.045754 -0.043031
17.11642 6.42440 5.45877 0.060081 -0.158380 -0.027452
16.96338 7.34075 8.38710 -0.177294 0.005265 -0.292586
8.46254 10.45578 2.80694 0.005915 -0.014923 -0.008677
9.28323 10.20347 5.33824 -0.005960 0.027679 0.013702
5.80210 11.22432 2.27407 -0.002529 0.000827 0.010901
4.00570 11.92601 4.09254 0.008359 -0.003164 -0.001208
18.07507 11.67298 4.93370 -0.031482 -0.020121 -0.025412
18.74967 10.00755 6.93242 0.048246 0.040378 0.007843
19.14223 14.29688 4.95690 0.008337 -0.006019 -0.014179
20.69561 15.34230 6.84983 -0.008632 0.032482 0.005977
11.85994 9.51795 6.04372 0.127678 0.002976 -0.091744
10.38470 9.19358 8.56594 -0.015861 0.000259 0.007589
14.08730 11.09929 5.46009 -0.102198 0.028843 -0.058191
17.70266 7.40662 6.78521 0.048243 0.094966 0.217709
18.02334 7.71760 9.68506 -0.108011 -0.035410 -0.025864
18.16547 5.16806 4.89714 0.028914 -0.000062 0.006764
6.11916 9.96364 5.77908 0.002421 0.003224 -0.003520
6.70306 11.55252 5.26421 -0.000034 -0.004733 -0.006407
7.69774 10.86020 2.34651 -0.007611 0.002492 -0.007366
7.87185 7.47204 5.15787 -0.000896 -0.003523 0.004479
8.97831 7.55126 3.76897 0.000839 -0.001992 0.001768
7.22342 7.59083 3.50004 0.000526 0.000842 0.001134
3.32442 9.23539 2.67025 -0.000193 0.000710 -0.000939
3.65406 8.75674 4.35407 -0.001345 0.002017 -0.001830
4.79213 8.31458 3.06696 -0.003617 -0.006475 -0.002271
5.24636 11.68432 1.62547 -0.006719 0.004878 -0.003245
3.15422 11.67968 4.48339 -0.010536 -0.013140 0.008178
11.32029 11.17982 4.06824 -0.011888 0.001885 -0.012244
10.79601 11.95725 6.33286 -0.002922 0.009059 0.003157
14.22445 8.45486 6.21033 0.028029 0.004418 0.003680
13.56508 9.12774 3.95962 -0.043603 -0.085475 0.027211
10.31621 7.45489 6.67921 -0.032675 -0.046641 0.003188
12.44460 7.75326 7.87092 0.012470 -0.012234 0.008237
9.43611 9.52408 8.39893 0.033732 -0.009076 0.008863
10.86592 9.80300 9.22452 -0.021000 -0.010094 -0.017256
14.83458 11.37356 4.82221 -0.051224 -0.037302 -0.056040
14.24846 11.53454 6.36648 -0.185636 0.034142 -0.101843
19.21498 12.81090 8.38181 0.027298 0.004130 0.002912
20.36992 12.40916 7.10128 0.114231 0.040802 0.015121
18.45152 12.51356 4.59867 -0.001155 0.033772 -0.018291
16.47150 11.44028 8.42975 0.124204 0.100884 -0.025878
15.87265 10.86509 6.86993 0.067201 0.001292 0.109089
16.02457 12.62015 7.15384 0.008412 -0.000649 0.043975
17.81733 16.53142 6.84448 0.002528 -0.005991 -0.000288
17.90188 15.63344 8.37937 0.004949 -0.000982 -0.002896
16.87777 15.04057 7.05812 -0.011165 -0.002665 -0.001499
19.37960 15.04607 4.38786 0.001306 -0.000347 -0.005991
20.70623 16.04292 7.51972 -0.000979 -0.005583 -0.011673
19.40870 8.35130 5.06388 0.010403 -0.002635 -0.004718
20.23924 8.04554 7.33727 0.024244 -0.014598 0.020960
15.86466 5.78444 5.95268 -0.015756 0.002092 0.008541
16.87201 7.28026 4.26778 -0.010404 0.038447 -0.040081
15.84560 8.33096 8.48274 0.062997 -0.045457 0.029356
16.44653 5.95247 8.56075 0.014839 -0.001070 0.027758
18.21450 8.68510 9.91269 0.034375 0.196157 0.066231
18.82700 7.13651 9.88506 0.194487 -0.133809 0.067607
18.90629 5.39146 4.23386 -0.059155 -0.019652 0.052550
18.45325 4.41168 5.51755 -0.029973 0.067128 -0.063281
-----------------------------------------------------------------------------------
total drift: -0.009329 -0.044304 -0.018714
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.3372695403 eV
energy without entropy= -383.3775544363 energy(sigma->0) = -383.35069784
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.498 0.013 2.184
5 0.674 1.511 0.017 2.202
6 0.671 1.504 0.017 2.193
7 0.667 0.960 0.334 1.961
8 0.672 0.958 0.317 1.947
9 0.678 0.961 0.266 1.905
10 0.679 0.985 0.238 1.902
11 0.679 0.983 0.236 1.899
12 0.666 0.966 0.340 1.973
13 0.672 0.960 0.318 1.951
14 0.674 0.967 0.275 1.915
15 0.679 0.982 0.237 1.897
16 0.680 0.979 0.235 1.894
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 2.950 0.010 4.204
22 1.234 2.979 0.005 4.217
23 1.242 2.953 0.010 4.205
24 1.245 2.944 0.010 4.199
25 0.974 2.196 0.006 3.175
26 0.963 2.234 0.014 3.211
27 0.969 2.232 0.014 3.214
28 0.974 2.195 0.006 3.175
29 0.963 2.244 0.014 3.222
30 0.963 2.231 0.014 3.208
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.148 0.006 0.000 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.164
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.154 0.006 0.000 0.160
41 0.155 0.006 0.000 0.161
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.151 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 0.166
52 0.159 0.002 0.000 0.162
53 0.159 0.002 0.000 0.161
54 0.148 0.006 0.000 0.155
55 0.161 0.002 0.000 0.164
56 0.162 0.002 0.000 0.164
57 0.162 0.002 0.000 0.165
58 0.161 0.002 0.000 0.163
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.164
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.152
64 0.153 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.152 0.001 0.000 0.152
67 0.151 0.001 0.000 0.152
68 0.152 0.001 0.000 0.152
69 0.162 0.004 0.000 0.166
70 0.163 0.004 0.000 0.167
71 0.160 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.11 55.80 3.04 91.95
total amount of memory used by VASP MPI-rank0 563032. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 8000. 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): 677.098
User time (sec): 604.301
System time (sec): 72.797
Elapsed time (sec): 678.488
Maximum memory used (kb): 1293200.
Average memory used (kb): N/A
Minor page faults: 363858
Major page faults: 0
Voluntary context switches: 12878