iterations/neb0_image06_iter54_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 09:23:09
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 0.217 0.527 0.328- 31 1.10 32 1.10 8 1.85 7 1.88
2 0.269 0.396 0.281- 34 1.10 36 1.10 35 1.10 7 1.87
3 0.139 0.455 0.230- 37 1.10 39 1.10 38 1.10 8 1.87
4 0.649 0.641 0.484- 53 1.10 52 1.10 12 1.85 13 1.86
5 0.557 0.582 0.506- 55 1.09 56 1.09 57 1.12 12 1.84
6 0.593 0.776 0.483- 60 1.10 58 1.10 59 1.10 13 1.89
7 0.271 0.489 0.287- 18 1.65 17 1.65 2 1.87 1 1.88
8 0.170 0.535 0.248- 20 1.67 19 1.67 1 1.85 3 1.87
9 0.361 0.539 0.362- 42 1.48 43 1.50 18 1.65 25 1.75
10 0.446 0.472 0.352- 44 1.49 45 1.50 25 1.73 27 1.75
11 0.376 0.421 0.488- 46 1.49 47 1.49 26 1.73 25 1.75
12 0.609 0.577 0.442- 22 1.64 21 1.66 5 1.84 4 1.85
13 0.642 0.727 0.438- 24 1.67 23 1.68 4 1.86 6 1.89
14 0.635 0.422 0.432- 63 1.49 64 1.49 22 1.65 28 1.74
15 0.569 0.321 0.361- 66 1.48 65 1.49 30 1.73 28 1.78
16 0.564 0.367 0.557- 68 1.49 67 1.50 29 1.71 28 1.75
17 0.283 0.520 0.188- 33 0.98 7 1.65
18 0.310 0.512 0.358- 9 1.65 7 1.65
19 0.195 0.562 0.154- 40 0.97 8 1.67
20 0.135 0.595 0.276- 41 0.97 8 1.67
21 0.598 0.586 0.335- 54 0.98 12 1.66
22 0.627 0.501 0.460- 12 1.64 14 1.65
23 0.638 0.715 0.328- 61 0.97 13 1.68
24 0.689 0.771 0.453- 62 0.97 13 1.67
25 0.394 0.474 0.403- 10 1.73 11 1.75 9 1.75
26 0.347 0.459 0.574- 48 1.02 49 1.02 11 1.73
27 0.457 0.558 0.340- 51 1.02 50 1.03 10 1.75
28 0.589 0.371 0.451- 14 1.74 16 1.75 15 1.78
29 0.599 0.386 0.643- 69 1.03 70 1.03 16 1.71
30 0.604 0.259 0.324- 72 1.02 71 1.02 15 1.73
31 0.205 0.498 0.387- 1 1.10
32 0.225 0.577 0.352- 1 1.10
33 0.258 0.543 0.158- 17 0.98
34 0.264 0.373 0.347- 2 1.10
35 0.301 0.377 0.254- 2 1.10
36 0.242 0.379 0.236- 2 1.10
37 0.112 0.462 0.180- 3 1.10
38 0.123 0.438 0.292- 3 1.10
39 0.161 0.415 0.207- 3 1.10
40 0.176 0.584 0.111- 19 0.97
41 0.106 0.582 0.302- 20 0.97
42 0.378 0.559 0.273- 9 1.48
43 0.362 0.597 0.425- 9 1.50
44 0.475 0.430 0.410- 10 1.49
45 0.450 0.445 0.259- 10 1.50
46 0.345 0.371 0.449- 11 1.49
47 0.416 0.388 0.527- 11 1.49
48 0.316 0.476 0.563- 26 1.02
49 0.363 0.490 0.617- 26 1.02
50 0.489 0.565 0.318- 27 1.03
51 0.453 0.582 0.399- 27 1.02
52 0.642 0.642 0.556- 4 1.10
53 0.684 0.626 0.473- 4 1.10
54 0.612 0.625 0.306- 21 0.98
55 0.558 0.581 0.579- 5 1.09
56 0.543 0.536 0.481- 5 1.09
57 0.537 0.626 0.484- 5 1.12
58 0.593 0.827 0.454- 6 1.10
59 0.596 0.782 0.556- 6 1.10
60 0.561 0.752 0.468- 6 1.10
61 0.645 0.753 0.289- 23 0.97
62 0.689 0.804 0.500- 24 0.97
63 0.645 0.417 0.335- 14 1.49
64 0.674 0.402 0.487- 14 1.49
65 0.527 0.290 0.395- 15 1.49
66 0.561 0.364 0.283- 15 1.48
67 0.527 0.416 0.566- 16 1.50
68 0.547 0.298 0.569- 16 1.49
69 0.606 0.435 0.659- 29 1.03
70 0.627 0.357 0.658- 29 1.03
71 0.628 0.270 0.279- 30 1.02
72 0.613 0.220 0.364- 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)
0.216822190 0.526552450 0.328450830
0.269042820 0.396081660 0.280914780
0.138747220 0.455230140 0.229982590
0.648970300 0.640884130 0.483718430
0.557198550 0.582133730 0.506210910
0.593468250 0.776085950 0.482751470
0.270690770 0.489395910 0.286990160
0.170266750 0.534890810 0.247900940
0.361286470 0.539054680 0.362453860
0.446243190 0.472175010 0.351538960
0.376030550 0.420862160 0.487848700
0.609378580 0.577468090 0.442105220
0.642167780 0.726850840 0.438023960
0.634780570 0.422113000 0.431922430
0.568977910 0.321386430 0.361202380
0.564131810 0.366824260 0.556880910
0.283121520 0.520499530 0.187918130
0.309623880 0.511644840 0.358400020
0.194761540 0.561932870 0.154282190
0.134693750 0.595327620 0.276218950
0.598260680 0.585653120 0.334513940
0.627145020 0.500978940 0.460162800
0.637919370 0.714942200 0.327622530
0.688836320 0.770569070 0.453109850
0.394421210 0.473698370 0.402572680
0.347235790 0.459115080 0.573983470
0.457093440 0.557563720 0.339614160
0.588848760 0.371369750 0.451350640
0.599407720 0.385887180 0.642849880
0.603849020 0.258516540 0.323579210
0.205479040 0.498082110 0.387208380
0.225103670 0.577308860 0.352322070
0.258074950 0.542689480 0.157982090
0.263769280 0.372838540 0.346576000
0.300733290 0.376845910 0.254133450
0.242259740 0.379274130 0.236036950
0.112215410 0.461724450 0.180134510
0.123157530 0.437977770 0.292349150
0.160861670 0.414997810 0.206612410
0.176016240 0.584280610 0.110780460
0.106357860 0.582413970 0.302101330
0.377546420 0.558742940 0.273160160
0.361569930 0.597397240 0.424829320
0.475479710 0.430136760 0.409563870
0.450250980 0.444751580 0.258517350
0.344673540 0.370938880 0.449443690
0.416120600 0.387566800 0.526883830
0.315779310 0.476010420 0.562527950
0.363055900 0.490227110 0.617416380
0.489047610 0.565218840 0.317555390
0.453414370 0.581698810 0.398747490
0.641899660 0.641708220 0.555977440
0.683835140 0.625575650 0.473499830
0.611860620 0.624510720 0.306069100
0.558057180 0.580793620 0.578582200
0.542847800 0.535841370 0.480992910
0.536572880 0.625868840 0.483760170
0.592537050 0.826648590 0.453558810
0.595525660 0.781974470 0.555763160
0.561107090 0.752456780 0.468112160
0.644635680 0.752525280 0.288981150
0.688841840 0.804002880 0.499778740
0.645498230 0.417402040 0.335388360
0.673875830 0.401526990 0.487227600
0.527452670 0.289509970 0.394876000
0.561030630 0.364420910 0.282632220
0.526833140 0.416462530 0.565690910
0.546905270 0.297578430 0.568697110
0.605572200 0.434887590 0.659411050
0.626824720 0.356861910 0.657574530
0.628362150 0.269676690 0.279328570
0.613213680 0.220258450 0.363948630
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)
0.21682219 0.52655245 0.32845083
0.26904282 0.39608166 0.28091478
0.13874722 0.45523014 0.22998259
0.64897030 0.64088413 0.48371843
0.55719855 0.58213373 0.50621091
0.59346825 0.77608595 0.48275147
0.27069077 0.48939591 0.28699016
0.17026675 0.53489081 0.24790094
0.36128647 0.53905468 0.36245386
0.44624319 0.47217501 0.35153896
0.37603055 0.42086216 0.48784870
0.60937858 0.57746809 0.44210522
0.64216778 0.72685084 0.43802396
0.63478057 0.42211300 0.43192243
0.56897791 0.32138643 0.36120238
0.56413181 0.36682426 0.55688091
0.28312152 0.52049953 0.18791813
0.30962388 0.51164484 0.35840002
0.19476154 0.56193287 0.15428219
0.13469375 0.59532762 0.27621895
0.59826068 0.58565312 0.33451394
0.62714502 0.50097894 0.46016280
0.63791937 0.71494220 0.32762253
0.68883632 0.77056907 0.45310985
0.39442121 0.47369837 0.40257268
0.34723579 0.45911508 0.57398347
0.45709344 0.55756372 0.33961416
0.58884876 0.37136975 0.45135064
0.59940772 0.38588718 0.64284988
0.60384902 0.25851654 0.32357921
0.20547904 0.49808211 0.38720838
0.22510367 0.57730886 0.35232207
0.25807495 0.54268948 0.15798209
0.26376928 0.37283854 0.34657600
0.30073329 0.37684591 0.25413345
0.24225974 0.37927413 0.23603695
0.11221541 0.46172445 0.18013451
0.12315753 0.43797777 0.29234915
0.16086167 0.41499781 0.20661241
0.17601624 0.58428061 0.11078046
0.10635786 0.58241397 0.30210133
0.37754642 0.55874294 0.27316016
0.36156993 0.59739724 0.42482932
0.47547971 0.43013676 0.40956387
0.45025098 0.44475158 0.25851735
0.34467354 0.37093888 0.44944369
0.41612060 0.38756680 0.52688383
0.31577931 0.47601042 0.56252795
0.36305590 0.49022711 0.61741638
0.48904761 0.56521884 0.31755539
0.45341437 0.58169881 0.39874749
0.64189966 0.64170822 0.55597744
0.68383514 0.62557565 0.47349983
0.61186062 0.62451072 0.30606910
0.55805718 0.58079362 0.57858220
0.54284780 0.53584137 0.48099291
0.53657288 0.62586884 0.48376017
0.59253705 0.82664859 0.45355881
0.59552566 0.78197447 0.55576316
0.56110709 0.75245678 0.46811216
0.64463568 0.75252528 0.28898115
0.68884184 0.80400288 0.49977874
0.64549823 0.41740204 0.33538836
0.67387583 0.40152699 0.48722760
0.52745267 0.28950997 0.39487600
0.56103063 0.36442091 0.28263222
0.52683314 0.41646253 0.56569091
0.54690527 0.29757843 0.56869711
0.60557220 0.43488759 0.65941105
0.62682472 0.35686191 0.65757453
0.62836215 0.26967669 0.27932857
0.61321368 0.22025845 0.36394863
position of ions in cartesian coordinates (Angst):
6.50466570 10.53104900 4.92676245
8.07128460 7.92163320 4.21372170
4.16241660 9.10460280 3.44973885
19.46910900 12.81768260 7.25577645
16.71595650 11.64267460 7.59316365
17.80404750 15.52171900 7.24127205
8.12072310 9.78791820 4.30485240
5.10800250 10.69781620 3.71851410
10.83859410 10.78109360 5.43680790
13.38729570 9.44350020 5.27308440
11.28091650 8.41724320 7.31773050
18.28135740 11.54936180 6.63157830
19.26503340 14.53701680 6.57035940
19.04341710 8.44226000 6.47883645
17.06933730 6.42772860 5.41803570
16.92395430 7.33648520 8.35321365
8.49364560 10.40999060 2.81877195
9.28871640 10.23289680 5.37600030
5.84284620 11.23865740 2.31423285
4.04081250 11.90655240 4.14328425
17.94782040 11.71306240 5.01770910
18.81435060 10.01957880 6.90244200
19.13758110 14.29884400 4.91433795
20.66508960 15.41138140 6.79664775
11.83263630 9.47396740 6.03859020
10.41707370 9.18230160 8.60975205
13.71280320 11.15127440 5.09421240
17.66546280 7.42739500 6.77025960
17.98223160 7.71774360 9.64274820
18.11547060 5.17033080 4.85368815
6.16437120 9.96164220 5.80812570
6.75311010 11.54617720 5.28483105
7.74224850 10.85378960 2.36973135
7.91307840 7.45677080 5.19864000
9.02199870 7.53691820 3.81200175
7.26779220 7.58548260 3.54055425
3.36646230 9.23448900 2.70201765
3.69472590 8.75955540 4.38523725
4.82585010 8.29995620 3.09918615
5.28048720 11.68561220 1.66170690
3.19073580 11.64827940 4.53151995
11.32639260 11.17485880 4.09740240
10.84709790 11.94794480 6.37243980
14.26439130 8.60273520 6.14345805
13.50752940 8.89503160 3.87776025
10.34020620 7.41877760 6.74165535
12.48361800 7.75133600 7.90325745
9.47337930 9.52020840 8.43791925
10.89167700 9.80454220 9.26124570
14.67142830 11.30437680 4.76333085
13.60243110 11.63397620 5.98121235
19.25698980 12.83416440 8.33966160
20.51505420 12.51151300 7.10249745
18.35581860 12.49021440 4.59103650
16.74171540 11.61587240 8.67873300
16.28543400 10.71682740 7.21489365
16.09718640 12.51737680 7.25640255
17.77611150 16.53297180 6.80338215
17.86576980 15.63948940 8.33644740
16.83321270 15.04913560 7.02168240
19.33907040 15.05050560 4.33471725
20.66525520 16.08005760 7.49668110
19.36494690 8.34804080 5.03082540
20.21627490 8.03053980 7.30841400
15.82358010 5.79019940 5.92314000
16.83091890 7.28841820 4.23948330
15.80499420 8.32925060 8.48536365
16.40715810 5.95156860 8.53045665
18.16716600 8.69775180 9.89116575
18.80474160 7.13723820 9.86361795
18.85086450 5.39353380 4.18992855
18.39641040 4.40516900 5.45922945
--------------------------------------------------------------------------------------------------------
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 563021. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7989. 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 2393
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) : 0.1448191E+04 (-0.4423699E+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 = 14813.44807064
-Hartree energ DENC = -20329.54329369
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.13148942
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03964814
eigenvalues EBANDS = -1105.73472615
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1448.19114054 eV
energy without entropy = 1448.15149241 energy(sigma->0) = 1448.17792450
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.1217507E+04 (-0.1140809E+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 = 14813.44807064
-Hartree energ DENC = -20329.54329369
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.13148942
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05936242
eigenvalues EBANDS = -2323.26099640
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 230.68458458 eV
energy without entropy = 230.62522216 energy(sigma->0) = 230.66479710
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) :-0.5984902E+03 (-0.5952231E+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 = 14813.44807064
-Hartree energ DENC = -20329.54329369
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.13148942
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02236011
eigenvalues EBANDS = -2921.71415578
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -367.80557711 eV
energy without entropy = -367.82793722 energy(sigma->0) = -367.81303048
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.6529731E+02 (-0.6505315E+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 = 14813.44807064
-Hartree energ DENC = -20329.54329369
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.13148942
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02884132
eigenvalues EBANDS = -2987.01794777
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.10288789 eV
energy without entropy = -433.13172922 energy(sigma->0) = -433.11250167
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.1431512E+01 (-0.1429231E+01)
number of electron 184.0000030 magnetization
augmentation part 8.2857999 magnetization
Broyden mixing:
rms(total) = 0.42732E+01 rms(broyden)= 0.42708E+01
rms(prec ) = 0.44336E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14813.44807064
-Hartree energ DENC = -20329.54329369
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.13148942
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02925420
eigenvalues EBANDS = -2988.44987224
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.53439948 eV
energy without entropy = -434.56365368 energy(sigma->0) = -434.54415088
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4596055E+02 (-0.1513407E+02)
number of electron 184.0000026 magnetization
augmentation part 6.3712107 magnetization
Broyden mixing:
rms(total) = 0.20881E+01 rms(broyden)= 0.20873E+01
rms(prec ) = 0.21262E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1457
1.1457
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14813.44807064
-Hartree energ DENC = -20759.16576211
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.44458410
PAW double counting = 10143.08116143 -9997.60612295
entropy T*S EENTRO = 0.04094757
eigenvalues EBANDS = -2533.05843166
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.57384738 eV
energy without entropy = -388.61479495 energy(sigma->0) = -388.58749657
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3440510E+01 (-0.1311879E+01)
number of electron 184.0000026 magnetization
augmentation part 6.0901141 magnetization
Broyden mixing:
rms(total) = 0.10432E+01 rms(broyden)= 0.10430E+01
rms(prec ) = 0.10685E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2852
1.2852 1.2852
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14813.44807064
-Hartree energ DENC = -20900.36462980
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.52882267
PAW double counting = 15044.31928775 -14899.54224390
entropy T*S EENTRO = 0.02553760
eigenvalues EBANDS = -2395.78988784
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.13333728 eV
energy without entropy = -385.15887488 energy(sigma->0) = -385.14184981
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1471574E+01 (-0.2252580E+00)
number of electron 184.0000026 magnetization
augmentation part 6.1795937 magnetization
Broyden mixing:
rms(total) = 0.43373E+00 rms(broyden)= 0.43366E+00
rms(prec ) = 0.45296E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4659
2.2566 1.0705 1.0705
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14813.44807064
-Hartree energ DENC = -20975.14702651
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.57477698
PAW double counting = 17302.91494056 -17158.35912589
entropy T*S EENTRO = 0.03423780
eigenvalues EBANDS = -2323.36934228
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.66176311 eV
energy without entropy = -383.69600090 energy(sigma->0) = -383.67317571
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.5635847E+00 (-0.1127573E+00)
number of electron 184.0000026 magnetization
augmentation part 6.1586134 magnetization
Broyden mixing:
rms(total) = 0.11162E+00 rms(broyden)= 0.11152E+00
rms(prec ) = 0.13134E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3424
2.2992 1.1064 0.9820 0.9820
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14813.44807064
-Hartree energ DENC = -21057.67043995
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.65420965
PAW double counting = 18973.11083038 -18828.84562343
entropy T*S EENTRO = 0.03188585
eigenvalues EBANDS = -2244.06881712
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.09817838 eV
energy without entropy = -383.13006423 energy(sigma->0) = -383.10880700
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5522951E-01 (-0.2580723E-01)
number of electron 184.0000026 magnetization
augmentation part 6.1448487 magnetization
Broyden mixing:
rms(total) = 0.97437E-01 rms(broyden)= 0.97284E-01
rms(prec ) = 0.11438E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2076
2.3093 1.1480 0.9584 0.8110 0.8110
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14813.44807064
-Hartree energ DENC = -21078.60556014
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.23715760
PAW double counting = 19070.43388065 -18926.14621830
entropy T*S EENTRO = 0.04167082
eigenvalues EBANDS = -2223.69365574
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.04294887 eV
energy without entropy = -383.08461969 energy(sigma->0) = -383.05683914
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.2537338E-01 (-0.1865329E-01)
number of electron 184.0000026 magnetization
augmentation part 6.1423784 magnetization
Broyden mixing:
rms(total) = 0.92950E-01 rms(broyden)= 0.92724E-01
rms(prec ) = 0.10964E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1997
2.2287 1.4399 1.1375 1.1375 0.9040 0.3504
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14813.44807064
-Hartree energ DENC = -21086.55002598
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.39272082
PAW double counting = 19085.19659231 -18940.88244208
entropy T*S EENTRO = 0.04950604
eigenvalues EBANDS = -2215.91370284
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.01757549 eV
energy without entropy = -383.06708154 energy(sigma->0) = -383.03407751
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) : 0.2755763E-01 (-0.1401909E-01)
number of electron 184.0000026 magnetization
augmentation part 6.1452613 magnetization
Broyden mixing:
rms(total) = 0.81913E-01 rms(broyden)= 0.81655E-01
rms(prec ) = 0.94651E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1519
2.0624 2.0624 1.0800 1.0800 0.7381 0.7381 0.3026
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14813.44807064
-Hartree energ DENC = -21102.76216056
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.62966041
PAW double counting = 19066.67311713 -18922.29615942
entropy T*S EENTRO = 0.05053422
eigenvalues EBANDS = -2199.97478589
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.99001787 eV
energy without entropy = -383.04055209 energy(sigma->0) = -383.00686261
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.1156521E-01 (-0.6681278E-02)
number of electron 184.0000026 magnetization
augmentation part 6.1429236 magnetization
Broyden mixing:
rms(total) = 0.63550E-01 rms(broyden)= 0.63314E-01
rms(prec ) = 0.76576E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1438
2.3223 2.3223 1.0969 1.0969 0.7761 0.7761 0.3799 0.3799
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14813.44807064
-Hartree energ DENC = -21113.52763194
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.81773279
PAW double counting = 19060.15739106 -18915.75829215
entropy T*S EENTRO = 0.05774197
eigenvalues EBANDS = -2189.41517063
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.97845265 eV
energy without entropy = -383.03619462 energy(sigma->0) = -382.99769998
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.1146988E-01 (-0.1872195E-02)
number of electron 184.0000026 magnetization
augmentation part 6.1392497 magnetization
Broyden mixing:
rms(total) = 0.42662E-01 rms(broyden)= 0.42525E-01
rms(prec ) = 0.52042E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2094
2.6301 2.6301 1.1247 1.1247 0.9009 0.9009 0.8964 0.3384 0.3384
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14813.44807064
-Hartree energ DENC = -21126.03848048
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.02072629
PAW double counting = 19053.06077364 -18908.63618211
entropy T*S EENTRO = 0.04941498
eigenvalues EBANDS = -2177.11301134
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.96698277 eV
energy without entropy = -383.01639775 energy(sigma->0) = -382.98345443
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) : 0.1410019E-02 (-0.1686667E-02)
number of electron 184.0000026 magnetization
augmentation part 6.1370843 magnetization
Broyden mixing:
rms(total) = 0.18127E-01 rms(broyden)= 0.17992E-01
rms(prec ) = 0.25533E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2057
2.9126 2.6134 1.1820 1.1820 0.9281 0.9281 0.9721 0.6586 0.3401 0.3401
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14813.44807064
-Hartree energ DENC = -21141.87994407
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.24648642
PAW double counting = 19039.67718575 -18895.23120464
entropy T*S EENTRO = 0.05066001
eigenvalues EBANDS = -2161.51853245
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.96557275 eV
energy without entropy = -383.01623276 energy(sigma->0) = -382.98245942
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.6485696E-02 (-0.4966256E-03)
number of electron 184.0000026 magnetization
augmentation part 6.1360607 magnetization
Broyden mixing:
rms(total) = 0.16496E-01 rms(broyden)= 0.16488E-01
rms(prec ) = 0.22112E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2369
3.4366 2.4941 1.2301 1.2301 0.9579 0.9579 0.9988 0.9466 0.6783 0.3376
0.3376
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14813.44807064
-Hartree energ DENC = -21148.94997467
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.30446839
PAW double counting = 19022.53279772 -18878.07941813
entropy T*S EENTRO = 0.04960839
eigenvalues EBANDS = -2154.51931639
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.97205845 eV
energy without entropy = -383.02166683 energy(sigma->0) = -382.98859458
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.8132219E-02 (-0.2203695E-03)
number of electron 184.0000026 magnetization
augmentation part 6.1362433 magnetization
Broyden mixing:
rms(total) = 0.90737E-02 rms(broyden)= 0.90494E-02
rms(prec ) = 0.13313E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2789
3.8406 2.4804 1.3876 1.3876 0.9753 0.9753 1.1633 1.0203 0.8182 0.6226
0.3379 0.3379
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14813.44807064
-Hartree energ DENC = -21157.04977033
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.37105898
PAW double counting = 19010.14847589 -18865.68768492
entropy T*S EENTRO = 0.05066774
eigenvalues EBANDS = -2146.50271425
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.98019067 eV
energy without entropy = -383.03085840 energy(sigma->0) = -382.99707991
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1040091E-01 (-0.1755925E-03)
number of electron 184.0000026 magnetization
augmentation part 6.1358033 magnetization
Broyden mixing:
rms(total) = 0.62652E-02 rms(broyden)= 0.62615E-02
rms(prec ) = 0.89041E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3882
4.8279 2.5295 2.3015 1.1192 1.1192 0.9333 0.9333 1.0584 1.0584 0.8935
0.5971 0.3379 0.3379
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14813.44807064
-Hartree energ DENC = -21163.48107295
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.40559536
PAW double counting = 19003.14645573 -18858.68431618
entropy T*S EENTRO = 0.05046961
eigenvalues EBANDS = -2140.11749938
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.99059157 eV
energy without entropy = -383.04106118 energy(sigma->0) = -383.00741478
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.8664980E-02 (-0.1187100E-03)
number of electron 184.0000026 magnetization
augmentation part 6.1359229 magnetization
Broyden mixing:
rms(total) = 0.50164E-02 rms(broyden)= 0.50054E-02
rms(prec ) = 0.63611E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4650
5.8620 2.6969 2.4217 1.2464 1.2464 1.1524 0.9647 0.9647 0.9693 0.9693
0.7466 0.5940 0.3379 0.3379
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14813.44807064
-Hartree energ DENC = -21168.45797784
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.42415525
PAW double counting = 18998.52891187 -18854.06500238
entropy T*S EENTRO = 0.05032051
eigenvalues EBANDS = -2135.16944020
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.99925655 eV
energy without entropy = -383.04957707 energy(sigma->0) = -383.01603006
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.6775247E-02 (-0.6643317E-04)
number of electron 184.0000026 magnetization
augmentation part 6.1358384 magnetization
Broyden mixing:
rms(total) = 0.39074E-02 rms(broyden)= 0.39024E-02
rms(prec ) = 0.46243E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4489
5.9949 2.7280 2.4686 1.3504 1.3504 1.0998 0.8942 0.8942 0.9805 0.9805
0.8688 0.8688 0.5787 0.3379 0.3379
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14813.44807064
-Hartree energ DENC = -21170.62181027
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.42718031
PAW double counting = 19001.09202539 -18856.62791126
entropy T*S EENTRO = 0.05046361
eigenvalues EBANDS = -2133.01575582
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.00603180 eV
energy without entropy = -383.05649541 energy(sigma->0) = -383.02285301
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.3434011E-02 (-0.1518910E-04)
number of electron 184.0000026 magnetization
augmentation part 6.1355669 magnetization
Broyden mixing:
rms(total) = 0.26847E-02 rms(broyden)= 0.26831E-02
rms(prec ) = 0.33364E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5260
6.6434 2.9739 2.4872 1.6565 1.3504 1.3504 1.1090 1.1090 0.9121 0.9121
0.9401 0.9401 0.7695 0.5867 0.3379 0.3379
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14813.44807064
-Hartree energ DENC = -21171.12360988
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.42611157
PAW double counting = 19005.61973429 -18861.15590789
entropy T*S EENTRO = 0.05051164
eigenvalues EBANDS = -2132.51608178
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.00946581 eV
energy without entropy = -383.05997745 energy(sigma->0) = -383.02630302
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.5226405E-02 (-0.3728816E-04)
number of electron 184.0000026 magnetization
augmentation part 6.1356968 magnetization
Broyden mixing:
rms(total) = 0.19989E-02 rms(broyden)= 0.19973E-02
rms(prec ) = 0.23438E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5773
7.2887 3.4899 2.3459 2.3459 1.1929 1.1929 1.1196 1.1196 0.9478 0.9478
0.9393 0.9393 0.9051 0.7762 0.5881 0.3379 0.3379
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14813.44807064
-Hartree energ DENC = -21171.85001048
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.41807646
PAW double counting = 19011.55981619 -18867.09515257
entropy T*S EENTRO = 0.05057601
eigenvalues EBANDS = -2131.78777406
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.01469222 eV
energy without entropy = -383.06526823 energy(sigma->0) = -383.03155089
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1884950E-02 (-0.7682293E-05)
number of electron 184.0000026 magnetization
augmentation part 6.1356009 magnetization
Broyden mixing:
rms(total) = 0.16370E-02 rms(broyden)= 0.16362E-02
rms(prec ) = 0.18245E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6027
7.5373 3.8468 2.3996 2.3996 1.1295 1.1295 1.2936 1.2936 1.1064 1.1064
0.9320 0.9320 0.8347 0.8212 0.8212 0.3379 0.3379 0.5887
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14813.44807064
-Hartree energ DENC = -21172.10654590
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.41466698
PAW double counting = 19012.60317006 -18868.13838110
entropy T*S EENTRO = 0.05048097
eigenvalues EBANDS = -2131.52974442
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.01657717 eV
energy without entropy = -383.06705814 energy(sigma->0) = -383.03340416
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.9452865E-03 (-0.6290083E-05)
number of electron 184.0000026 magnetization
augmentation part 6.1355013 magnetization
Broyden mixing:
rms(total) = 0.78820E-03 rms(broyden)= 0.78725E-03
rms(prec ) = 0.97308E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6036
7.6026 4.0450 2.3829 2.3829 1.1586 1.1586 1.3219 1.3219 1.1593 1.1593
1.0951 0.9110 0.9110 0.8947 0.8947 0.8040 0.5883 0.3379 0.3379
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14813.44807064
-Hartree energ DENC = -21172.15823480
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.41178634
PAW double counting = 19011.39883330 -18866.93417198
entropy T*S EENTRO = 0.05049502
eigenvalues EBANDS = -2131.47600657
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.01752245 eV
energy without entropy = -383.06801747 energy(sigma->0) = -383.03435413
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.5307511E-03 (-0.1180780E-05)
number of electron 184.0000026 magnetization
augmentation part 6.1354881 magnetization
Broyden mixing:
rms(total) = 0.54072E-03 rms(broyden)= 0.53960E-03
rms(prec ) = 0.69055E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6627
8.0582 4.5892 2.6193 2.6193 1.5058 1.5058 1.1375 1.1375 1.1159 1.1159
1.1723 0.3379 0.3379 0.9413 0.9413 0.9213 0.9213 0.8435 0.8435 0.5883
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14813.44807064
-Hartree energ DENC = -21172.19140317
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.41112227
PAW double counting = 19011.00363049 -18866.53905786
entropy T*S EENTRO = 0.05045348
eigenvalues EBANDS = -2131.44257465
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.01805320 eV
energy without entropy = -383.06850668 energy(sigma->0) = -383.03487103
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 273
total energy-change (2. order) :-0.6244632E-03 (-0.3495278E-05)
number of electron 184.0000026 magnetization
augmentation part 6.1355797 magnetization
Broyden mixing:
rms(total) = 0.46550E-03 rms(broyden)= 0.46485E-03
rms(prec ) = 0.53888E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6525
8.0954 4.9627 2.6155 2.6155 1.7883 1.1102 1.1102 1.2772 1.2772 1.1019
1.1019 0.3379 0.3379 0.9269 0.9269 1.0074 1.0074 0.8349 0.8349 0.8429
0.5884
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14813.44807064
-Hartree energ DENC = -21172.24126571
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.40978716
PAW double counting = 19010.08805298 -18865.62328911
entropy T*S EENTRO = 0.05045152
eigenvalues EBANDS = -2131.39219074
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.01867767 eV
energy without entropy = -383.06912918 energy(sigma->0) = -383.03549484
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.1161003E-03 (-0.2442906E-06)
number of electron 184.0000026 magnetization
augmentation part 6.1355517 magnetization
Broyden mixing:
rms(total) = 0.22784E-03 rms(broyden)= 0.22737E-03
rms(prec ) = 0.29426E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6937
8.4177 5.0909 2.7569 2.7569 1.7382 1.7382 1.1618 1.1618 1.3179 1.3179
1.1032 1.1032 0.3379 0.3379 0.9324 0.9324 0.9635 0.9635 0.8531 0.8531
0.8347 0.5884
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14813.44807064
-Hartree energ DENC = -21172.25959295
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.41018683
PAW double counting = 19010.26290192 -18865.79833096
entropy T*S EENTRO = 0.05046661
eigenvalues EBANDS = -2131.37420146
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.01879377 eV
energy without entropy = -383.06926038 energy(sigma->0) = -383.03561597
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1589704E-03 (-0.6719786E-06)
number of electron 184.0000026 magnetization
augmentation part 6.1355055 magnetization
Broyden mixing:
rms(total) = 0.35325E-03 rms(broyden)= 0.35302E-03
rms(prec ) = 0.38174E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6947
8.4965 5.6222 3.0633 2.3921 2.1149 1.5235 1.5235 1.0800 1.0800 1.1029
1.1029 0.3379 0.3379 1.1561 1.1561 0.9348 0.9348 0.9359 0.9359 0.8573
0.8573 0.8430 0.5884
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14813.44807064
-Hartree energ DENC = -21172.29525505
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.41058863
PAW double counting = 19010.03297945 -18865.56846849
entropy T*S EENTRO = 0.05046643
eigenvalues EBANDS = -2131.33903995
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.01895274 eV
energy without entropy = -383.06941917 energy(sigma->0) = -383.03577488
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.4134720E-04 (-0.1436982E-06)
number of electron 184.0000026 magnetization
augmentation part 6.1354986 magnetization
Broyden mixing:
rms(total) = 0.24200E-03 rms(broyden)= 0.24198E-03
rms(prec ) = 0.26413E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7040
8.5254 5.7844 3.1571 2.3959 2.3959 1.1114 1.1114 1.5268 1.5268 1.2275
1.2275 0.3379 0.3379 1.1339 1.1339 1.1836 0.9336 0.9336 0.9338 0.9338
0.5884 0.8278 0.8278 0.7989
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14813.44807064
-Hartree energ DENC = -21172.29711631
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.41049463
PAW double counting = 19010.11147025 -18865.64696969
entropy T*S EENTRO = 0.05046608
eigenvalues EBANDS = -2131.33711529
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.01899409 eV
energy without entropy = -383.06946017 energy(sigma->0) = -383.03581611
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.4321840E-04 (-0.2775010E-06)
number of electron 184.0000026 magnetization
augmentation part 6.1355406 magnetization
Broyden mixing:
rms(total) = 0.11660E-03 rms(broyden)= 0.11636E-03
rms(prec ) = 0.13306E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7090
8.6576 5.9632 3.4414 2.4862 2.4862 1.9183 1.1007 1.1007 1.2240 1.2240
0.3379 0.3379 1.0692 1.0692 1.2232 1.2232 0.9282 0.9282 1.1106 0.5884
0.9086 0.9086 0.8308 0.8308 0.8285
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14813.44807064
-Hartree energ DENC = -21172.30050896
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.41027899
PAW double counting = 19010.05408711 -18865.58951779
entropy T*S EENTRO = 0.05047070
eigenvalues EBANDS = -2131.33362360
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.01903730 eV
energy without entropy = -383.06950801 energy(sigma->0) = -383.03586087
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1649144E-04 (-0.8677542E-07)
number of electron 184.0000026 magnetization
augmentation part 6.1355391 magnetization
Broyden mixing:
rms(total) = 0.12767E-03 rms(broyden)= 0.12761E-03
rms(prec ) = 0.13771E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7110
8.6759 6.2705 3.7326 2.4959 2.4959 1.6722 1.0424 1.0424 1.1955 1.1955
1.3755 1.3755 1.1816 1.1816 0.3379 0.3379 1.0796 1.0796 0.9329 0.9329
0.5884 0.8976 0.8976 0.8311 0.8311 0.8057
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14813.44807064
-Hartree energ DENC = -21172.30736604
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.41033679
PAW double counting = 19010.02632448 -18865.56177164
entropy T*S EENTRO = 0.05046806
eigenvalues EBANDS = -2131.32682169
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.01905380 eV
energy without entropy = -383.06952185 energy(sigma->0) = -383.03587648
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1095825E-04 (-0.4313609E-07)
number of electron 184.0000026 magnetization
augmentation part 6.1355429 magnetization
Broyden mixing:
rms(total) = 0.13750E-03 rms(broyden)= 0.13747E-03
rms(prec ) = 0.14652E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7434
8.7708 6.5542 4.0634 2.6096 2.4083 1.8872 1.8872 1.1130 1.1130 1.2147
1.2147 0.3379 0.3379 1.0982 1.0982 1.2380 1.2380 1.1671 0.9308 0.9308
0.5884 0.9344 0.9344 0.8421 0.8421 0.9010 0.8153
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14813.44807064
-Hartree energ DENC = -21172.30838696
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.41027368
PAW double counting = 19010.00957487 -18865.54499819
entropy T*S EENTRO = 0.05046765
eigenvalues EBANDS = -2131.32577205
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.01906475 eV
energy without entropy = -383.06953240 energy(sigma->0) = -383.03588730
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1152686E-04 (-0.4539456E-07)
number of electron 184.0000026 magnetization
augmentation part 6.1355357 magnetization
Broyden mixing:
rms(total) = 0.34206E-04 rms(broyden)= 0.34003E-04
rms(prec ) = 0.40280E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7541
8.8117 6.8842 4.4862 2.7038 2.3336 2.2423 1.6766 1.1227 1.1227 1.2175
1.2175 1.3678 1.3678 1.1152 1.1152 0.3379 0.3379 1.0313 1.0313 0.9311
0.9311 0.5884 0.9876 0.8536 0.8536 0.8266 0.8104 0.8104
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14813.44807064
-Hartree energ DENC = -21172.31232549
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.41030180
PAW double counting = 19010.07168268 -18865.60710945
entropy T*S EENTRO = 0.05046733
eigenvalues EBANDS = -2131.32186938
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.01907628 eV
energy without entropy = -383.06954361 energy(sigma->0) = -383.03589872
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.4430955E-05 (-0.3037171E-07)
number of electron 184.0000026 magnetization
augmentation part 6.1355357 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14813.44807064
-Hartree energ DENC = -21172.31482373
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.41035089
PAW double counting = 19010.08588104 -18865.62130863
entropy T*S EENTRO = 0.05046710
eigenvalues EBANDS = -2131.31942361
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.01908071 eV
energy without entropy = -383.06954782 energy(sigma->0) = -383.03590308
--------------------------------------------------------------------------------------------------------
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 -57.5061 2 -57.3788 3 -57.9313 4 -57.6585 5 -57.4476
6 -58.0579 7 -92.9936 8 -93.4522 9 -92.9757 10 -92.7697
11 -92.7937 12 -93.0787 13 -93.6246 14 -93.1428 15 -92.9236
16 -92.7810 17 -79.3162 18 -79.6613 19 -80.3937 20 -80.1838
21 -79.6219 22 -79.7576 23 -80.4788 24 -80.2786 25 -71.9762
26 -72.2633 27 -72.1229 28 -71.9735 29 -72.2274 30 -72.3788
31 -41.6524 32 -41.5510 33 -43.3566 34 -41.1676 35 -41.1261
36 -41.2340 37 -41.7422 38 -41.7751 39 -41.6995 40 -44.7144
41 -44.6306 42 -39.6502 43 -39.7873 44 -39.7318 45 -39.7331
46 -39.7037 47 -39.8062 48 -42.9393 49 -42.9482 50 -42.7130
51 -42.9043 52 -41.8388 53 -41.7339 54 -43.7063 55 -41.5027
56 -41.4438 57 -41.1970 58 -41.8203 59 -41.8349 60 -41.7665
61 -44.8041 62 -44.7376 63 -40.0122 64 -39.7802 65 -39.9487
66 -39.9896 67 -39.6541 68 -39.8440 69 -42.8590 70 -42.8347
71 -43.0993 72 -43.1211
E-fermi : -5.2266 XC(G=0): -1.0269 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0412 2.00000
2 -24.9606 2.00000
3 -24.5089 2.00000
4 -24.3984 2.00000
5 -24.2077 2.00000
6 -24.0326 2.00000
7 -23.6605 2.00000
8 -23.4985 2.00000
9 -20.6289 2.00000
10 -20.5469 2.00000
11 -20.3469 2.00000
12 -20.3353 2.00000
13 -19.5326 2.00000
14 -19.5212 2.00000
15 -17.3370 2.00000
16 -17.1916 2.00000
17 -16.8660 2.00000
18 -16.6578 2.00000
19 -16.4029 2.00000
20 -16.2292 2.00000
21 -13.7030 2.00000
22 -13.5527 2.00000
23 -13.3857 2.00000
24 -13.1894 2.00000
25 -12.8253 2.00000
26 -12.7975 2.00000
27 -12.5458 2.00000
28 -12.4545 2.00000
29 -12.3319 2.00000
30 -12.0579 2.00000
31 -11.7856 2.00000
32 -11.5436 2.00000
33 -11.5049 2.00000
34 -11.3107 2.00000
35 -11.2705 2.00000
36 -11.1940 2.00000
37 -10.5602 2.00000
38 -10.4899 2.00000
39 -10.3228 2.00000
40 -10.1477 2.00000
41 -10.0372 2.00000
42 -9.8902 2.00000
43 -9.8519 2.00000
44 -9.7493 2.00000
45 -9.7128 2.00000
46 -9.6195 2.00000
47 -9.5332 2.00000
48 -9.5191 2.00000
49 -9.4831 2.00000
50 -9.3667 2.00000
51 -9.2125 2.00000
52 -9.1880 2.00000
53 -9.0685 2.00000
54 -9.0434 2.00000
55 -9.0124 2.00000
56 -8.8916 2.00000
57 -8.8039 2.00000
58 -8.6755 2.00000
59 -8.6155 2.00000
60 -8.6043 2.00000
61 -8.5256 2.00000
62 -8.3799 2.00000
63 -8.1851 2.00000
64 -8.1650 2.00000
65 -8.1254 2.00000
66 -8.0283 2.00000
67 -7.8797 2.00000
68 -7.8705 2.00000
69 -7.8226 2.00000
70 -7.7448 2.00000
71 -7.5548 2.00000
72 -7.5348 2.00000
73 -7.4622 2.00000
74 -7.3311 2.00000
75 -7.2365 2.00000
76 -7.1629 2.00000
77 -7.1516 2.00000
78 -6.9680 2.00000
79 -6.8983 2.00000
80 -6.8210 2.00000
81 -6.8111 2.00000
82 -6.6789 2.00000
83 -6.6244 2.00000
84 -6.5031 2.00000
85 -6.1124 2.00000
86 -6.0006 2.00000
87 -5.8875 2.00003
88 -5.7758 2.00072
89 -5.4863 2.06941
90 -5.4161 2.03758
91 -5.3921 1.99336
92 -5.3609 1.89890
93 -0.8307 -0.00000
94 -0.7353 -0.00000
95 -0.4128 -0.00000
96 -0.3221 -0.00000
97 -0.2168 -0.00000
98 -0.1129 -0.00000
99 -0.0499 -0.00000
100 -0.0145 -0.00000
101 0.1581 0.00000
102 0.2112 0.00000
103 0.2438 0.00000
104 0.3291 0.00000
105 0.3833 0.00000
106 0.3996 0.00000
107 0.5103 0.00000
108 0.5226 0.00000
109 0.5417 0.00000
110 0.6043 0.00000
111 0.6206 0.00000
112 0.6704 0.00000
113 0.6939 0.00000
114 0.7089 0.00000
115 0.7630 0.00000
116 0.7919 0.00000
117 0.7941 0.00000
118 0.8271 0.00000
119 0.8484 0.00000
120 0.8796 0.00000
121 0.8994 0.00000
122 0.9219 0.00000
123 0.9659 0.00000
124 1.0321 0.00000
125 1.0639 0.00000
126 1.0814 0.00000
127 1.1069 0.00000
128 1.1177 0.00000
129 1.1525 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
10.175 13.531 0.001 0.003 -0.001 -0.004 -0.010 0.003
13.531 17.991 0.002 0.004 -0.001 -0.005 -0.014 0.004
0.001 0.002 -4.312 0.002 -0.003 8.438 -0.003 0.005
0.003 0.004 0.002 -4.309 0.001 -0.003 8.433 -0.001
-0.001 -0.001 -0.003 0.001 -4.306 0.005 -0.001 8.426
-0.004 -0.005 8.438 -0.003 0.005 -18.645 0.005 -0.010
-0.010 -0.014 -0.003 8.433 -0.001 0.005 -18.637 0.003
0.003 0.004 0.005 -0.001 8.426 -0.010 0.003 -18.623
total augmentation occupancy for first ion, spin component: 1
7.279 -3.089 0.100 0.199 -0.034 0.015 0.031 -0.006
-3.089 1.338 -0.075 -0.158 0.033 -0.008 -0.017 0.003
0.100 -0.075 1.591 -0.002 -0.005 0.137 -0.003 0.006
0.199 -0.158 -0.002 1.590 0.005 -0.003 0.132 -0.001
-0.034 0.033 -0.005 0.005 1.608 0.006 -0.001 0.125
0.015 -0.008 0.137 -0.003 0.006 0.012 -0.001 0.001
0.031 -0.017 -0.003 0.132 -0.001 -0.001 0.011 -0.000
-0.006 0.003 0.006 -0.001 0.125 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 4781.87174 4332.22659 5699.33706 629.43153 -494.66936 1215.88076
Hartree 6762.81370 6455.36769 7954.13429 558.58901 -423.06874 1197.17473
E(xc) -723.92449 -724.32452 -724.24154 0.11035 -0.26899 -0.16368
Local -13530.30656-12778.81447-15625.89238 -1186.14599 898.37182 -2418.69696
n-local -65.23017 -61.42755 -62.62514 -0.73525 -0.05337 -2.13635
augment 10.78397 10.17159 9.86094 -0.24696 1.40594 0.04615
Kinetic 2745.40974 2742.58649 2725.65466 1.74193 17.62600 8.74065
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -5.8193258 -11.4514234 -11.0093692 2.7446117 -0.6566957 0.8453099
in kB -1.0359547 -2.0385790 -1.9598846 0.4885950 -0.1169048 0.1504818
external PRESSURE = -1.6781394 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
-----------------------------------------------------------------------------------------------
0.103E+03 -.310E+02 -.106E+03 -.102E+03 0.297E+02 0.103E+03 -.104E+01 0.133E+01 0.331E+01 0.397E-04 -.210E-04 0.618E-04
0.610E+02 0.184E+03 0.263E+02 -.607E+02 -.181E+03 -.260E+02 -.335E+00 -.307E+01 -.313E+00 0.418E-04 -.493E-05 0.324E-04
0.156E+03 0.113E+03 0.262E+02 -.155E+03 -.110E+03 -.260E+02 -.174E+01 -.256E+01 -.211E+00 -.147E-04 -.136E-04 0.109E-04
-.151E+03 -.304E+02 -.961E+02 0.149E+03 0.305E+02 0.934E+02 0.194E+01 0.134E+00 0.278E+01 -.921E-05 -.235E-04 0.415E-05
0.714E+02 -.671E+02 -.119E+03 -.686E+02 0.682E+02 0.119E+03 -.342E+01 -.355E+00 0.210E-01 0.251E-05 0.210E-04 0.164E-04
0.533E+02 -.149E+03 -.600E+02 -.512E+02 0.147E+03 0.587E+02 -.206E+01 0.172E+01 0.130E+01 -.296E-04 -.209E-04 0.702E-04
0.885E+02 0.566E+02 0.546E+00 -.907E+02 -.583E+02 -.182E+01 0.199E+01 0.160E+01 0.118E+01 0.107E-03 0.310E-05 0.174E-03
0.120E+03 0.237E+02 -.189E+02 -.120E+03 -.265E+02 0.208E+02 -.653E-01 0.285E+01 -.188E+01 0.491E-04 -.308E-04 0.105E-04
-.120E+02 -.160E+03 0.181E+02 0.133E+02 0.162E+03 -.203E+02 -.145E+01 -.198E+01 0.213E+01 -.434E-04 -.179E-03 0.102E-03
-.600E+02 0.105E+03 0.791E+02 0.613E+02 -.105E+03 -.787E+02 -.119E+01 -.277E+00 -.419E+00 -.204E-03 -.674E-04 0.805E-04
0.180E+02 0.163E+03 -.843E+02 -.183E+02 -.165E+03 0.852E+02 0.208E+00 0.222E+01 -.777E+00 -.191E-05 0.115E-03 -.113E-03
-.621E+02 -.522E+02 -.431E+02 0.601E+02 0.553E+02 0.454E+02 0.199E+01 -.331E+01 -.232E+01 0.525E-04 -.857E-04 0.673E-04
-.400E+02 -.910E+02 -.526E+02 0.388E+02 0.906E+02 0.551E+02 0.125E+01 0.469E+00 -.256E+01 0.309E-05 -.463E-04 0.426E-05
-.207E+03 0.105E+03 0.547E+02 0.210E+03 -.108E+03 -.560E+02 -.220E+01 0.235E+01 0.168E+01 0.287E-04 0.884E-04 -.314E-05
0.474E+02 0.101E+03 0.874E+02 -.495E+02 -.101E+03 -.894E+02 0.233E+01 0.747E+00 0.255E+01 -.494E-04 0.684E-04 0.400E-04
0.710E+02 0.116E+03 -.101E+03 -.721E+02 -.116E+03 0.103E+03 0.892E+00 0.167E+00 -.198E+01 -.330E-04 -.331E-06 -.776E-04
-.770E+02 -.551E+02 0.267E+03 0.112E+03 0.501E+02 -.279E+03 -.353E+02 0.512E+01 0.113E+02 0.272E-04 -.417E-04 0.636E-04
0.888E+02 -.645E+02 -.111E+03 -.962E+02 0.629E+02 0.129E+03 0.731E+01 0.170E+01 -.181E+02 0.839E-04 -.583E-04 0.113E-03
0.692E+02 -.117E+03 0.242E+03 -.350E+02 0.109E+03 -.240E+03 -.342E+02 0.764E+01 -.209E+01 0.424E-04 -.461E-04 -.521E-04
0.240E+03 -.227E+03 -.542E+02 -.224E+03 0.261E+03 0.463E+02 -.157E+02 -.334E+02 0.798E+01 -.439E-04 -.415E-04 0.110E-03
-.367E+01 0.943E+01 0.281E+03 -.180E+02 -.363E+02 -.295E+03 0.217E+02 0.267E+02 0.139E+02 0.545E-04 0.829E-06 -.401E-04
-.228E+03 0.534E+02 -.685E+02 0.234E+03 -.528E+02 0.818E+02 -.571E+01 -.872E+00 -.134E+02 0.272E-04 -.864E-05 -.477E-04
-.897E+02 -.113E+03 0.255E+03 0.807E+02 0.798E+02 -.260E+03 0.910E+01 0.336E+02 0.529E+01 0.140E-04 -.845E-04 -.156E-03
-.307E+03 -.183E+03 -.216E+02 0.334E+03 0.171E+03 -.310E+01 -.263E+02 0.120E+02 0.247E+02 0.317E-04 -.580E-04 0.307E-04
0.587E+00 0.653E+02 -.204E+02 -.119E+01 -.668E+02 0.218E+02 0.523E+00 0.151E+01 -.155E+01 -.102E-03 -.856E-05 0.536E-04
0.972E+02 0.422E+02 -.206E+03 -.960E+02 -.579E+02 0.210E+03 -.117E+01 0.157E+02 -.363E+01 -.249E-04 0.393E-04 -.292E-04
-.261E+01 -.141E+03 0.110E+03 -.137E+02 0.144E+03 -.126E+03 0.171E+02 -.325E+01 0.160E+02 -.898E-04 0.206E-05 -.136E-04
-.441E+02 0.130E+03 0.440E+01 0.428E+02 -.130E+03 -.448E+01 0.114E+01 0.423E+00 -.537E+00 0.314E-04 0.105E-04 -.474E-04
-.749E+02 0.822E+02 -.213E+03 0.628E+02 -.873E+02 0.218E+03 0.129E+02 0.523E+01 -.464E+01 0.327E-04 0.106E-04 -.885E-04
-.748E+02 0.183E+03 0.101E+03 0.609E+02 -.184E+03 -.107E+03 0.137E+02 0.111E+01 0.580E+01 0.295E-04 0.102E-03 0.746E-04
0.447E+02 0.277E+02 -.723E+02 -.464E+02 -.304E+02 0.765E+02 0.159E+01 0.269E+01 -.424E+01 0.259E-05 -.402E-06 0.189E-04
0.984E+01 -.742E+02 -.425E+02 -.867E+01 0.790E+02 0.442E+02 -.120E+01 -.484E+01 -.176E+01 0.672E-05 -.669E-05 0.170E-04
0.453E+02 -.494E+02 0.770E+02 -.513E+02 0.530E+02 -.808E+02 0.600E+01 -.365E+01 0.383E+01 -.410E-04 0.182E-04 -.213E-04
0.276E+02 0.636E+02 -.495E+02 -.284E+02 -.659E+02 0.543E+02 0.733E+00 0.232E+01 -.480E+01 0.118E-04 -.671E-05 0.160E-04
-.350E+02 0.606E+02 0.337E+02 0.396E+02 -.625E+02 -.357E+02 -.464E+01 0.191E+01 0.196E+01 0.180E-04 -.113E-04 0.741E-05
0.504E+02 0.585E+02 0.412E+02 -.543E+02 -.602E+02 -.445E+02 0.386E+01 0.169E+01 0.328E+01 0.122E-05 -.957E-05 -.337E-05
0.726E+02 0.141E+02 0.470E+02 -.765E+02 -.135E+02 -.507E+02 0.390E+01 -.585E+00 0.367E+01 -.118E-04 -.374E-06 -.117E-04
0.575E+02 0.403E+02 -.476E+02 -.598E+02 -.421E+02 0.521E+02 0.228E+01 0.174E+01 -.452E+01 -.883E-05 -.239E-05 0.243E-04
0.398E+01 0.680E+02 0.276E+02 -.759E+00 -.720E+02 -.294E+02 -.322E+01 0.398E+01 0.173E+01 0.106E-04 -.124E-04 -.543E-05
0.657E+02 -.592E+02 0.936E+02 -.704E+02 0.630E+02 -.993E+02 0.463E+01 -.388E+01 0.569E+01 0.139E-04 -.162E-04 0.188E-05
0.114E+03 0.144E+01 -.450E+02 -.121E+03 -.340E+01 0.483E+02 0.733E+01 0.196E+01 -.334E+01 -.383E-04 -.182E-04 0.365E-04
-.700E+01 -.351E+02 0.505E+02 0.796E+01 0.360E+02 -.535E+02 -.114E+01 -.906E+00 0.293E+01 -.301E-05 -.973E-05 0.162E-04
0.970E+01 -.629E+02 -.295E+02 -.967E+01 0.653E+02 0.314E+02 0.269E-02 -.240E+01 -.190E+01 -.163E-05 -.180E-04 0.103E-04
-.135E+02 0.342E+02 -.103E+02 0.154E+02 -.359E+02 0.121E+02 -.177E+01 0.172E+01 -.178E+01 -.225E-04 -.496E-05 0.229E-05
-.634E+01 0.290E+02 0.547E+02 0.641E+01 -.301E+02 -.574E+02 -.271E+00 0.108E+01 0.281E+01 -.139E-04 -.550E-05 0.748E-05
0.274E+02 0.606E+02 -.312E+01 -.294E+02 -.628E+02 0.194E+01 0.195E+01 0.209E+01 0.121E+01 0.634E-05 0.111E-04 -.285E-05
-.161E+02 0.430E+02 -.327E+02 0.185E+02 -.443E+02 0.339E+02 -.248E+01 0.140E+01 -.123E+01 -.210E-04 0.125E-04 -.189E-04
0.865E+02 -.197E+02 -.264E+02 -.933E+02 0.220E+02 0.252E+02 0.673E+01 -.231E+01 0.117E+01 0.234E-05 0.601E-05 -.473E-05
-.180E+02 -.442E+02 -.786E+02 0.214E+02 0.484E+02 0.832E+02 -.332E+01 -.430E+01 -.467E+01 -.790E-05 0.755E-05 -.111E-04
-.568E+02 -.291E+02 0.466E+02 0.632E+02 0.305E+02 -.491E+02 -.650E+01 -.108E+01 0.236E+01 0.316E-04 0.114E-04 -.203E-04
0.970E+01 -.647E+02 -.574E+02 -.105E+02 0.685E+02 0.639E+02 0.902E+00 -.351E+01 -.622E+01 -.247E-04 0.205E-04 0.435E-04
-.207E+02 -.117E+02 -.854E+02 0.199E+02 0.118E+02 0.905E+02 0.100E+01 -.424E-01 -.516E+01 -.275E-05 0.292E-05 0.690E-05
-.966E+02 0.138E+02 -.782E+01 0.102E+03 -.152E+02 0.713E+01 -.509E+01 0.152E+01 0.716E+00 -.265E-05 -.476E-05 -.397E-05
-.380E+02 -.593E+02 0.826E+02 0.413E+02 0.659E+02 -.863E+02 -.333E+01 -.646E+01 0.376E+01 0.341E-04 0.504E-04 -.399E-04
0.919E+01 -.129E+02 -.856E+02 -.895E+01 0.127E+02 0.915E+02 -.496E-01 0.139E+00 -.559E+01 -.603E-05 0.110E-04 0.149E-05
0.372E+02 0.327E+02 -.386E+01 -.402E+02 -.377E+02 0.209E+01 0.217E+01 0.475E+01 0.190E+01 -.131E-07 0.634E-05 0.345E-05
0.464E+02 -.589E+02 -.616E+01 -.489E+02 0.622E+02 0.490E+01 0.277E+01 -.391E+01 0.151E+01 -.249E-05 -.928E-06 0.950E-05
0.114E+02 -.820E+02 0.141E+02 -.116E+02 0.869E+02 -.163E+02 0.204E+00 -.492E+01 0.210E+01 -.614E-05 -.180E-04 0.146E-04
0.405E+01 -.363E+02 -.730E+02 -.381E+01 0.368E+02 0.783E+02 -.222E+00 -.590E+00 -.529E+01 -.524E-05 -.605E-05 0.252E-04
0.620E+02 -.154E+02 0.100E+00 -.667E+02 0.131E+02 -.118E+01 0.477E+01 0.226E+01 0.106E+01 -.623E-05 -.721E-05 0.114E-04
-.323E+02 -.888E+02 0.881E+02 0.340E+02 0.951E+02 -.932E+02 -.172E+01 -.629E+01 0.513E+01 0.221E-05 -.170E-04 -.237E-04
-.365E+02 -.885E+02 -.739E+02 0.368E+02 0.944E+02 0.799E+02 -.246E+00 -.581E+01 -.597E+01 -.238E-05 -.168E-04 0.144E-04
-.468E+02 0.150E+02 0.524E+02 0.475E+02 -.152E+02 -.556E+02 -.693E+00 0.136E+00 0.304E+01 0.136E-04 0.649E-05 -.388E-05
-.722E+02 0.268E+02 -.190E+02 0.746E+02 -.277E+02 0.206E+02 -.240E+01 0.813E+00 -.172E+01 0.126E-04 -.138E-05 -.882E-05
0.358E+02 0.454E+02 0.238E+00 -.385E+02 -.468E+02 0.790E+00 0.263E+01 0.135E+01 -.102E+01 -.207E-04 0.393E-05 0.528E-05
0.529E+01 0.155E+01 0.532E+02 -.586E+01 0.399E+00 -.559E+02 0.538E+00 -.185E+01 0.253E+01 -.598E-05 0.116E-04 0.334E-05
0.341E+02 -.197E+01 -.296E+02 -.363E+02 0.384E+01 0.298E+02 0.227E+01 -.198E+01 -.282E+00 -.125E-04 0.655E-05 -.132E-04
0.170E+02 0.584E+02 -.253E+02 -.181E+02 -.614E+02 0.257E+02 0.112E+01 0.287E+01 -.405E+00 -.636E-05 -.807E-05 -.179E-04
-.284E+02 -.561E+02 -.569E+02 0.295E+02 0.623E+02 0.585E+02 -.119E+01 -.662E+01 -.176E+01 0.773E-05 0.329E-04 -.447E-05
-.761E+02 0.566E+02 -.461E+02 0.811E+02 -.602E+02 0.475E+02 -.544E+01 0.390E+01 -.155E+01 0.299E-04 -.147E-04 -.119E-04
-.709E+02 0.117E+02 0.653E+02 0.761E+02 -.101E+02 -.701E+02 -.517E+01 -.156E+01 0.481E+01 0.358E-04 0.284E-04 -.141E-04
-.353E+02 0.843E+02 -.320E+02 0.372E+02 -.898E+02 0.364E+02 -.193E+01 0.551E+01 -.426E+01 0.114E-04 -.997E-05 0.346E-04
-----------------------------------------------------------------------------------------------
0.325E+02 -.536E+02 -.352E+02 0.568E-13 -.213E-12 0.853E-13 -.325E+02 0.536E+02 0.352E+02 0.319E-04 -.359E-03 0.542E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50467 10.53105 4.92676 0.055955 -0.026625 0.009964
8.07128 7.92163 4.21372 0.017919 -0.006067 0.020239
4.16242 9.10460 3.44974 0.014978 -0.000936 -0.004685
19.46911 12.81768 7.25578 0.100763 0.255541 0.077762
16.71596 11.64267 7.59316 -0.619388 0.803849 -0.764249
17.80405 15.52172 7.24127 0.043067 -0.074186 0.022525
8.12072 9.78792 4.30485 -0.185441 -0.072690 -0.093488
5.10800 10.69782 3.71851 -0.038816 0.030854 0.028358
10.83859 10.78109 5.43681 -0.198539 -0.059923 -0.034253
13.38730 9.44350 5.27308 0.116406 0.125233 -0.017445
11.28092 8.41724 7.31773 -0.065396 -0.047038 0.154832
18.28136 11.54936 6.63158 -0.008594 -0.199218 -0.001117
19.26503 14.53702 6.57036 0.039143 0.072296 -0.054488
19.04342 8.44226 6.47884 0.107454 0.229940 0.357852
17.06934 6.42773 5.41804 0.265831 0.114810 0.489962
16.92395 7.33649 8.35321 -0.246968 0.204744 0.043224
8.49365 10.40999 2.81877 -0.041431 0.054937 -0.024728
9.28872 10.23290 5.37600 -0.102164 0.026665 0.122711
5.84285 11.23866 2.31423 -0.034715 0.005095 -0.040136
4.04081 11.90655 4.14328 -0.061463 0.015263 0.002057
17.94782 11.71306 5.01771 -0.032183 -0.126330 0.035893
18.81435 10.01958 6.90244 0.219521 -0.253033 -0.080955
19.13758 14.29884 4.91434 0.027319 0.009222 0.074326
20.66509 15.41138 6.79665 -0.002698 0.079791 -0.051641
11.83264 9.47397 6.03859 -0.079000 0.025695 -0.158936
10.41707 9.18230 8.60975 0.089935 0.005317 -0.108481
13.71280 11.15127 5.09421 0.772183 -0.568083 0.006966
17.66546 7.42739 6.77026 -0.110747 -0.256676 -0.619376
17.98223 7.71774 9.64275 0.736614 0.142054 0.504815
18.11547 5.17033 4.85369 -0.117177 0.133115 0.017688
6.16437 9.96164 5.80813 -0.016258 0.001104 0.012140
6.75311 11.54618 5.28483 -0.023114 -0.000907 -0.005023
7.74225 10.85379 2.36973 0.043630 -0.049024 0.039276
7.91308 7.45677 5.19864 -0.003959 0.019228 -0.000843
9.02200 7.53692 3.81200 -0.020845 0.018553 0.002581
7.26779 7.58548 3.54055 0.002245 -0.014489 -0.005011
3.36646 9.23449 2.70202 -0.026741 -0.010573 -0.029995
3.69473 8.75956 4.38524 -0.007742 -0.004956 0.005200
4.82585 8.29996 3.09919 0.003629 0.004758 -0.008774
5.28049 11.68561 1.66171 0.007504 0.000744 0.000211
3.19074 11.64828 4.53152 0.026715 -0.000212 -0.014524
11.32639 11.17486 4.09740 -0.180088 0.008890 -0.116913
10.84710 11.94794 6.37244 0.027925 -0.033778 -0.009493
14.26439 8.60274 6.14346 0.135366 0.006096 0.028060
13.50753 8.89503 3.87776 -0.196688 -0.034349 0.132108
10.34021 7.41878 6.74166 -0.049764 -0.069374 0.031577
12.48362 7.75134 7.90326 -0.039097 0.048104 -0.054793
9.47338 9.52021 8.43792 -0.068049 -0.015311 -0.025978
10.89168 9.80454 9.26125 0.055201 -0.039310 -0.023442
14.67143 11.30438 4.76333 -0.067942 0.363166 -0.132865
13.60243 11.63398 5.98121 0.147098 0.278234 0.272269
19.25699 12.83416 8.33966 0.254737 0.078328 0.021439
20.51505 12.51151 7.10250 0.054001 0.048957 0.025851
18.35582 12.49021 4.59104 0.013396 0.154526 0.003857
16.74172 11.61587 8.67873 0.187245 -0.058851 0.300692
16.28543 10.71683 7.21489 -0.842035 -0.279079 0.132315
16.09719 12.51738 7.25640 0.227895 -0.621409 0.257797
17.77611 16.53297 6.80338 0.047417 -0.038238 -0.016919
17.86577 15.63949 8.33645 0.020098 -0.019117 -0.040895
16.83321 15.04914 7.02168 0.089769 -0.048246 -0.018822
19.33907 15.05051 4.33472 -0.004162 0.011331 0.011885
20.66526 16.08006 7.49668 0.016510 0.064345 0.027172
19.36495 8.34804 5.03083 0.029521 -0.061893 -0.142450
20.21627 8.03054 7.30841 -0.019853 -0.096346 -0.089783
15.82358 5.79020 5.92314 -0.037709 -0.004031 0.005204
16.83092 7.28842 4.23948 -0.036153 0.107003 -0.135799
15.80499 8.32925 8.48536 0.082999 -0.110903 -0.062775
16.40716 5.95157 8.53046 0.005131 -0.063565 -0.019760
18.16717 8.69775 9.89117 -0.114610 -0.438285 -0.125678
18.80474 7.13724 9.86362 -0.452798 0.302368 -0.145100
18.85086 5.39353 4.18993 0.060000 0.013900 -0.055635
18.39641 4.40517 5.45923 0.007203 -0.061004 0.056438
-----------------------------------------------------------------------------------
total drift: -0.000382 -0.017576 0.029015
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.0190807120 eV
energy without entropy= -383.0695478156 energy(sigma->0) = -383.03590308
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.495 0.013 2.180
2 0.672 1.504 0.017 2.193
3 0.672 1.505 0.017 2.194
4 0.673 1.504 0.013 2.191
5 0.673 1.518 0.017 2.209
6 0.671 1.498 0.017 2.186
7 0.667 0.964 0.337 1.968
8 0.673 0.961 0.319 1.954
9 0.680 0.967 0.271 1.918
10 0.684 0.985 0.234 1.903
11 0.679 0.980 0.235 1.894
12 0.670 0.982 0.350 2.002
13 0.671 0.954 0.315 1.940
14 0.673 0.963 0.273 1.910
15 0.679 0.974 0.228 1.881
16 0.680 0.985 0.242 1.907
17 1.243 2.949 0.010 4.203
18 1.237 2.976 0.005 4.218
19 1.242 2.953 0.010 4.205
20 1.245 2.944 0.010 4.199
21 1.243 2.952 0.010 4.205
22 1.234 2.979 0.004 4.218
23 1.242 2.951 0.010 4.203
24 1.245 2.945 0.011 4.201
25 0.974 2.203 0.006 3.183
26 0.965 2.229 0.014 3.208
27 0.982 2.205 0.016 3.202
28 0.974 2.188 0.006 3.168
29 0.960 2.232 0.013 3.206
30 0.964 2.234 0.014 3.212
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 0.162 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 0.152 0.001 0.000 0.153
43 0.152 0.001 0.000 0.153
44 0.152 0.001 0.000 0.152
45 0.150 0.001 0.000 0.151
46 0.153 0.001 0.000 0.153
47 0.151 0.001 0.000 0.151
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.159 0.004 0.000 0.164
51 0.163 0.004 0.000 0.167
52 0.159 0.002 0.000 0.161
53 0.159 0.002 0.000 0.161
54 0.150 0.006 0.000 0.156
55 0.164 0.002 0.000 0.166
56 0.164 0.002 0.000 0.166
57 0.158 0.002 0.000 0.160
58 0.161 0.002 0.000 0.163
59 0.161 0.002 0.000 0.163
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.162
63 0.153 0.001 0.000 0.153
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.152 0.001 0.000 0.153
67 0.151 0.001 0.000 0.151
68 0.152 0.001 0.000 0.153
69 0.158 0.004 0.000 0.162
70 0.158 0.004 0.000 0.162
71 0.161 0.004 0.000 0.166
72 0.162 0.004 0.000 0.166
--------------------------------------------------
tot 33.13 55.79 3.05 91.96
total amount of memory used by VASP MPI-rank0 563021. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7989. 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): 702.662
User time (sec): 613.566
System time (sec): 89.095
Elapsed time (sec): 704.260
Maximum memory used (kb): 1304356.
Average memory used (kb): N/A
Minor page faults: 387121
Major page faults: 0
Voluntary context switches: 12511