iterations/neb0_image09_iter63_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 11:11:59
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.11 0.73 0.75 0.32
NPAR = 3
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.226 0.525 0.347- 31 1.10 32 1.10 8 1.83 7 1.84
2 0.281 0.394 0.301- 34 1.10 35 1.10 36 1.11 7 1.86
3 0.151 0.453 0.249- 37 1.10 39 1.10 38 1.10 8 1.87
4 0.664 0.650 0.465- 52 1.10 53 1.12 13 1.96 12 2.04
5 0.583 0.576 0.553- 55 1.11 57 1.14 56 1.15 12 1.87
6 0.586 0.773 0.463- 59 1.09 58 1.10 60 1.10 13 1.96
7 0.278 0.487 0.306- 17 1.66 18 1.69 1 1.84 2 1.86
8 0.181 0.534 0.267- 20 1.66 19 1.67 1 1.83 3 1.87
9 0.363 0.531 0.382- 43 1.44 18 1.65 42 1.71 25 1.76
10 0.438 0.462 0.320- 44 1.52 45 1.67 27 1.81 25 1.82
11 0.383 0.412 0.503- 46 1.44 47 1.46 26 1.73 25 1.83
12 0.616 0.579 0.447- 21 1.67 22 1.70 5 1.87 4 2.04
13 0.641 0.734 0.417- 23 1.67 24 1.67 6 1.96 4 1.96
14 0.629 0.422 0.413- 64 1.46 63 1.49 22 1.65 28 1.77
15 0.558 0.325 0.345- 66 1.49 65 1.50 30 1.74 28 1.81
16 0.555 0.368 0.540- 67 1.49 68 1.51 29 1.73 28 1.76
17 0.294 0.516 0.208- 33 0.99 7 1.66
18 0.309 0.517 0.391- 9 1.65 7 1.69
19 0.207 0.561 0.175- 40 0.98 8 1.67
20 0.146 0.594 0.296- 41 0.98 8 1.66
21 0.580 0.596 0.365- 54 1.06 12 1.67
22 0.638 0.501 0.440- 14 1.65 12 1.70
23 0.630 0.721 0.309- 61 0.97 13 1.67
24 0.678 0.795 0.424- 62 0.96 13 1.67
25 0.392 0.455 0.397- 9 1.76 10 1.82 11 1.83
26 0.359 0.456 0.590- 48 1.01 49 1.02 11 1.73
27 0.427 0.539 0.261- 50 1.07 10 1.81
28 0.578 0.378 0.433- 16 1.76 14 1.77 15 1.81
29 0.592 0.385 0.626- 69 1.00 70 1.04 16 1.73
30 0.591 0.261 0.304- 71 1.02 72 1.02 15 1.74
31 0.217 0.496 0.407- 1 1.10
32 0.237 0.574 0.370- 1 1.10
33 0.270 0.541 0.176- 17 0.99
34 0.276 0.371 0.367- 2 1.10
35 0.313 0.375 0.275- 2 1.10
36 0.255 0.376 0.256- 2 1.11
37 0.124 0.459 0.199- 3 1.10
38 0.136 0.436 0.312- 3 1.10
39 0.173 0.413 0.227- 3 1.10
40 0.188 0.583 0.130- 19 0.98
41 0.118 0.579 0.324- 20 0.98
42 0.369 0.556 0.274- 9 1.71
43 0.376 0.586 0.439- 9 1.44
44 0.480 0.469 0.376- 10 1.52
45 0.440 0.393 0.257- 10 1.67
46 0.353 0.358 0.486- 11 1.44
47 0.425 0.388 0.542- 11 1.46
48 0.328 0.474 0.587- 26 1.01
49 0.375 0.486 0.635- 26 1.02
50 0.441 0.580 0.296- 27 1.07
51 0.366 0.616 0.278-
52 0.660 0.656 0.538- 4 1.10
53 0.701 0.659 0.473- 4 1.12
54 0.589 0.623 0.307- 21 1.06
55 0.596 0.617 0.597- 5 1.11
56 0.581 0.532 0.602- 5 1.15
57 0.547 0.576 0.528- 5 1.14
58 0.583 0.824 0.433- 6 1.10
59 0.585 0.782 0.535- 6 1.09
60 0.553 0.750 0.446- 6 1.10
61 0.631 0.756 0.264- 23 0.97
62 0.680 0.817 0.480- 24 0.96
63 0.634 0.415 0.315- 14 1.49
64 0.665 0.393 0.465- 14 1.46
65 0.516 0.291 0.376- 15 1.50
66 0.549 0.367 0.264- 15 1.49
67 0.519 0.418 0.562- 16 1.49
68 0.536 0.299 0.549- 16 1.51
69 0.595 0.433 0.644- 29 1.00
70 0.621 0.359 0.642- 29 1.04
71 0.616 0.272 0.259- 30 1.02
72 0.600 0.221 0.342- 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)
0.225869600 0.524511890 0.347337920
0.281007060 0.393683560 0.301063440
0.150861320 0.452981980 0.249226680
0.664177030 0.649719430 0.465406430
0.583380200 0.575974840 0.552574290
0.585717630 0.773497850 0.462762680
0.277918490 0.486676060 0.306047300
0.180592370 0.533813370 0.266867510
0.363108350 0.531050100 0.382179220
0.438237810 0.462119980 0.319931080
0.383154540 0.411915490 0.503254640
0.616070680 0.579185500 0.446722430
0.640713280 0.733702750 0.416637690
0.628597240 0.422467010 0.413453200
0.557774450 0.325289080 0.344644940
0.554912270 0.368316080 0.540242980
0.293812520 0.515726060 0.207629820
0.309249370 0.516828480 0.390623390
0.206526820 0.561255770 0.175133050
0.145569100 0.593855340 0.296233610
0.579835270 0.595684340 0.365085710
0.638275790 0.501156030 0.439768130
0.629536990 0.721417050 0.308978460
0.678026520 0.795431340 0.423589870
0.391580890 0.454790110 0.396966660
0.359037730 0.455973800 0.589745140
0.427438000 0.539071910 0.260671120
0.578479970 0.378215520 0.433441260
0.591974300 0.385211010 0.625762330
0.591314900 0.261496950 0.303901480
0.216921560 0.495703840 0.407076780
0.237472050 0.573722250 0.370431230
0.270369250 0.540997640 0.176286010
0.275796650 0.370612790 0.366941940
0.312989780 0.375238940 0.274520750
0.254581510 0.375729520 0.255585750
0.124341030 0.459081370 0.199355570
0.135535660 0.436349030 0.312164470
0.173180340 0.412713390 0.226579420
0.187765900 0.582935290 0.130496750
0.117863800 0.578911310 0.323826590
0.369404880 0.555666610 0.273998800
0.375700430 0.585872950 0.439375070
0.480206340 0.469050410 0.376158620
0.440078040 0.393160640 0.257426590
0.352670450 0.357647710 0.486480720
0.425065640 0.387737100 0.541515050
0.327712930 0.473826490 0.586831520
0.375052660 0.485511260 0.635085830
0.441376780 0.580290080 0.295935580
0.365693890 0.615916520 0.277670800
0.659613600 0.655908600 0.538020250
0.700821000 0.658865520 0.473162110
0.589219620 0.622540240 0.306995250
0.595532250 0.616573620 0.597083150
0.580868540 0.532066720 0.601772830
0.547446520 0.576401650 0.527864530
0.582769660 0.823684030 0.432796840
0.584567580 0.782347070 0.534752720
0.553364720 0.750277200 0.446173230
0.631245380 0.756157600 0.263661810
0.679906100 0.817432190 0.479981950
0.633673870 0.414734930 0.315273320
0.664641580 0.392628620 0.465382230
0.516062110 0.291282450 0.375942620
0.548575440 0.367001100 0.264014980
0.519399960 0.417964680 0.561610210
0.536188770 0.298699010 0.549065260
0.594676880 0.433253300 0.643555570
0.620531620 0.358664390 0.642423920
0.615660460 0.271725270 0.258921810
0.600382130 0.221401180 0.341727010
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)
0.22586960 0.52451189 0.34733792
0.28100706 0.39368356 0.30106344
0.15086132 0.45298198 0.24922668
0.66417703 0.64971943 0.46540643
0.58338020 0.57597484 0.55257429
0.58571763 0.77349785 0.46276268
0.27791849 0.48667606 0.30604730
0.18059237 0.53381337 0.26686751
0.36310835 0.53105010 0.38217922
0.43823781 0.46211998 0.31993108
0.38315454 0.41191549 0.50325464
0.61607068 0.57918550 0.44672243
0.64071328 0.73370275 0.41663769
0.62859724 0.42246701 0.41345320
0.55777445 0.32528908 0.34464494
0.55491227 0.36831608 0.54024298
0.29381252 0.51572606 0.20762982
0.30924937 0.51682848 0.39062339
0.20652682 0.56125577 0.17513305
0.14556910 0.59385534 0.29623361
0.57983527 0.59568434 0.36508571
0.63827579 0.50115603 0.43976813
0.62953699 0.72141705 0.30897846
0.67802652 0.79543134 0.42358987
0.39158089 0.45479011 0.39696666
0.35903773 0.45597380 0.58974514
0.42743800 0.53907191 0.26067112
0.57847997 0.37821552 0.43344126
0.59197430 0.38521101 0.62576233
0.59131490 0.26149695 0.30390148
0.21692156 0.49570384 0.40707678
0.23747205 0.57372225 0.37043123
0.27036925 0.54099764 0.17628601
0.27579665 0.37061279 0.36694194
0.31298978 0.37523894 0.27452075
0.25458151 0.37572952 0.25558575
0.12434103 0.45908137 0.19935557
0.13553566 0.43634903 0.31216447
0.17318034 0.41271339 0.22657942
0.18776590 0.58293529 0.13049675
0.11786380 0.57891131 0.32382659
0.36940488 0.55566661 0.27399880
0.37570043 0.58587295 0.43937507
0.48020634 0.46905041 0.37615862
0.44007804 0.39316064 0.25742659
0.35267045 0.35764771 0.48648072
0.42506564 0.38773710 0.54151505
0.32771293 0.47382649 0.58683152
0.37505266 0.48551126 0.63508583
0.44137678 0.58029008 0.29593558
0.36569389 0.61591652 0.27767080
0.65961360 0.65590860 0.53802025
0.70082100 0.65886552 0.47316211
0.58921962 0.62254024 0.30699525
0.59553225 0.61657362 0.59708315
0.58086854 0.53206672 0.60177283
0.54744652 0.57640165 0.52786453
0.58276966 0.82368403 0.43279684
0.58456758 0.78234707 0.53475272
0.55336472 0.75027720 0.44617323
0.63124538 0.75615760 0.26366181
0.67990610 0.81743219 0.47998195
0.63367387 0.41473493 0.31527332
0.66464158 0.39262862 0.46538223
0.51606211 0.29128245 0.37594262
0.54857544 0.36700110 0.26401498
0.51939996 0.41796468 0.56161021
0.53618877 0.29869901 0.54906526
0.59467688 0.43325330 0.64355557
0.62053162 0.35866439 0.64242392
0.61566046 0.27172527 0.25892181
0.60038213 0.22140118 0.34172701
position of ions in cartesian coordinates (Angst):
6.77608800 10.49023780 5.21006880
8.43021180 7.87367120 4.51595160
4.52583960 9.05963960 3.73840020
19.92531090 12.99438860 6.98109645
17.50140600 11.51949680 8.28861435
17.57152890 15.46995700 6.94144020
8.33755470 9.73352120 4.59070950
5.41777110 10.67626740 4.00301265
10.89325050 10.62100200 5.73268830
13.14713430 9.24239960 4.79896620
11.49463620 8.23830980 7.54881960
18.48212040 11.58371000 6.70083645
19.22139840 14.67405500 6.24956535
18.85791720 8.44934020 6.20179800
16.73323350 6.50578160 5.16967410
16.64736810 7.36632160 8.10364470
8.81437560 10.31452120 3.11444730
9.27748110 10.33656960 5.85935085
6.19580460 11.22511540 2.62699575
4.36707300 11.87710680 4.44350415
17.39505810 11.91368680 5.47628565
19.14827370 10.02312060 6.59652195
18.88610970 14.42834100 4.63467690
20.34079560 15.90862680 6.35384805
11.74742670 9.09580220 5.95449990
10.77113190 9.11947600 8.84617710
12.82314000 10.78143820 3.91006680
17.35439910 7.56431040 6.50161890
17.75922900 7.70422020 9.38643495
17.73944700 5.22993900 4.55852220
6.50764680 9.91407680 6.10615170
7.12416150 11.47444500 5.55646845
8.11107750 10.81995280 2.64429015
8.27389950 7.41225580 5.50412910
9.38969340 7.50477880 4.11781125
7.63744530 7.51459040 3.83378625
3.73023090 9.18162740 2.99033355
4.06606980 8.72698060 4.68246705
5.19541020 8.25426780 3.39869130
5.63297700 11.65870580 1.95745125
3.53591400 11.57822620 4.85739885
11.08214640 11.11333220 4.10998200
11.27101290 11.71745900 6.59062605
14.40619020 9.38100820 5.64237930
13.20234120 7.86321280 3.86139885
10.58011350 7.15295420 7.29721080
12.75196920 7.75474200 8.12272575
9.83138790 9.47652980 8.80247280
11.25157980 9.71022520 9.52628745
13.24130340 11.60580160 4.43903370
10.97081670 12.31833040 4.16506200
19.78840800 13.11817200 8.07030375
21.02463000 13.17731040 7.09743165
17.67658860 12.45080480 4.60492875
17.86596750 12.33147240 8.95624725
17.42605620 10.64133440 9.02659245
16.42339560 11.52803300 7.91796795
17.48308980 16.47368060 6.49195260
17.53702740 15.64694140 8.02129080
16.60094160 15.00554400 6.69259845
18.93736140 15.12315200 3.95492715
20.39718300 16.34864380 7.19972925
19.01021610 8.29469860 4.72909980
19.93924740 7.85257240 6.98073345
15.48186330 5.82564900 5.63913930
16.45726320 7.34002200 3.96022470
15.58199880 8.35929360 8.42415315
16.08566310 5.97398020 8.23597890
17.84030640 8.66506600 9.65333355
18.61594860 7.17328780 9.63635880
18.46981380 5.43450540 3.88382715
18.01146390 4.42802360 5.12590515
--------------------------------------------------------------------------------------------------------
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 563010. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7978. 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 2388
Maximum index for augmentation-charges 1424 (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) : 0.1426499E+04 (-0.4402212E+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 = 14838.30398255
-Hartree energ DENC = -20393.24128202
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 421.93669963
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.05087576
eigenvalues EBANDS = -1086.29937668
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1426.49909990 eV
energy without entropy = 1426.54997566 energy(sigma->0) = 1426.51605849
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.1199920E+04 (-0.1126152E+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 = 14838.30398255
-Hartree energ DENC = -20393.24128202
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 421.93669963
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04918452
eigenvalues EBANDS = -2286.31979722
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 226.57873964 eV
energy without entropy = 226.52955512 energy(sigma->0) = 226.56234480
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) :-0.5851954E+03 (-0.5806051E+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 = 14838.30398255
-Hartree energ DENC = -20393.24128202
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 421.93669963
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2871.47756293
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -358.61661478 eV
energy without entropy = -358.62821059 energy(sigma->0) = -358.62048005
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.6570990E+02 (-0.6533447E+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 = 14838.30398255
-Hartree energ DENC = -20393.24128202
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 421.93669963
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2937.18746116
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -424.32651300 eV
energy without entropy = -424.33810882 energy(sigma->0) = -424.33037828
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1482179E+01 (-0.1478647E+01)
number of electron 184.0000119 magnetization
augmentation part 8.1897411 magnetization
Broyden mixing:
rms(total) = 0.41677E+01 rms(broyden)= 0.41652E+01
rms(prec ) = 0.43316E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14838.30398255
-Hartree energ DENC = -20393.24128202
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 421.93669963
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2938.66964013
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -425.80869197 eV
energy without entropy = -425.82028778 energy(sigma->0) = -425.81255724
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4455984E+02 (-0.1595086E+02)
number of electron 184.0000101 magnetization
augmentation part 6.1409918 magnetization
Broyden mixing:
rms(total) = 0.20688E+01 rms(broyden)= 0.20676E+01
rms(prec ) = 0.21083E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0657
1.0657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14838.30398255
-Hartree energ DENC = -20814.33859170
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 446.80804810
PAW double counting = 9841.88276656 -9696.11306832
entropy T*S EENTRO = 0.01164498
eigenvalues EBANDS = -2493.04534140
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.24885364 eV
energy without entropy = -381.26049862 energy(sigma->0) = -381.25273530
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.3086572E+01 (-0.1757077E+01)
number of electron 184.0000103 magnetization
augmentation part 6.0105419 magnetization
Broyden mixing:
rms(total) = 0.10630E+01 rms(broyden)= 0.10627E+01
rms(prec ) = 0.10925E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1899
1.0621 1.3177
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14838.30398255
-Hartree energ DENC = -20923.29658174
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 453.20413031
PAW double counting = 13948.79271971 -13803.40491184
entropy T*S EENTRO = 0.01385879
eigenvalues EBANDS = -2387.01718515
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.16228177 eV
energy without entropy = -378.17614056 energy(sigma->0) = -378.16690136
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1526769E+01 (-0.4596597E+00)
number of electron 184.0000103 magnetization
augmentation part 5.9841475 magnetization
Broyden mixing:
rms(total) = 0.53069E+00 rms(broyden)= 0.53035E+00
rms(prec ) = 0.55154E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3017
1.9262 1.2170 0.7619
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14838.30398255
-Hartree energ DENC = -21005.16406423
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.61589341
PAW double counting = 16172.09323662 -16026.96676256
entropy T*S EENTRO = 0.01160883
eigenvalues EBANDS = -2307.77111296
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.63551275 eV
energy without entropy = -376.64712158 energy(sigma->0) = -376.63938236
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.5860788E+00 (-0.1858800E+00)
number of electron 184.0000102 magnetization
augmentation part 6.0387497 magnetization
Broyden mixing:
rms(total) = 0.15480E+00 rms(broyden)= 0.15441E+00
rms(prec ) = 0.17498E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2900
2.2937 1.0931 1.0931 0.6800
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14838.30398255
-Hartree energ DENC = -21065.57977472
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 460.64736230
PAW double counting = 17471.11386983 -17326.10580412
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -2249.68237126
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.04943396 eV
energy without entropy = -376.06102983 energy(sigma->0) = -376.05329925
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1456434E+00 (-0.3080943E-01)
number of electron 184.0000102 magnetization
augmentation part 6.0039178 magnetization
Broyden mixing:
rms(total) = 0.79200E-01 rms(broyden)= 0.79158E-01
rms(prec ) = 0.95682E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3063
2.1642 1.5874 1.0557 1.0557 0.6686
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14838.30398255
-Hartree energ DENC = -21104.18203996
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 462.18758389
PAW double counting = 17883.67798567 -17738.73439198
entropy T*S EENTRO = 0.01159604
eigenvalues EBANDS = -2212.41021235
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.90379054 eV
energy without entropy = -375.91538659 energy(sigma->0) = -375.90765589
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.3561276E-01 (-0.4733852E-02)
number of electron 184.0000102 magnetization
augmentation part 5.9959539 magnetization
Broyden mixing:
rms(total) = 0.48907E-01 rms(broyden)= 0.48891E-01
rms(prec ) = 0.64013E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4023
2.3034 2.3034 1.1005 1.1005 0.6825 0.9235
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14838.30398255
-Hartree energ DENC = -21124.46707044
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 462.53824591
PAW double counting = 17828.08313384 -17683.07149209
entropy T*S EENTRO = 0.01159600
eigenvalues EBANDS = -2192.50827914
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.86817778 eV
energy without entropy = -375.87977378 energy(sigma->0) = -375.87204311
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.2386459E-01 (-0.1792861E-02)
number of electron 184.0000102 magnetization
augmentation part 5.9988573 magnetization
Broyden mixing:
rms(total) = 0.21836E-01 rms(broyden)= 0.21825E-01
rms(prec ) = 0.36440E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4325
2.6048 2.6048 1.1026 1.1026 0.6882 0.9621 0.9621
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14838.30398255
-Hartree energ DENC = -21145.92333152
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 462.89013386
PAW double counting = 17787.54351850 -17642.47766344
entropy T*S EENTRO = 0.01159593
eigenvalues EBANDS = -2171.43425466
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.84431319 eV
energy without entropy = -375.85590913 energy(sigma->0) = -375.84817850
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.3036643E-02 (-0.1215039E-02)
number of electron 184.0000102 magnetization
augmentation part 5.9964571 magnetization
Broyden mixing:
rms(total) = 0.15988E-01 rms(broyden)= 0.15981E-01
rms(prec ) = 0.25936E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4397
2.7115 2.7115 1.2101 1.2101 0.6899 1.0499 1.0499 0.8847
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14838.30398255
-Hartree energ DENC = -21162.29947342
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.12951789
PAW double counting = 17762.61102209 -17617.52149467
entropy T*S EENTRO = 0.01159595
eigenvalues EBANDS = -2155.31813254
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.84127655 eV
energy without entropy = -375.85287250 energy(sigma->0) = -375.84514187
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.1102989E-01 (-0.7138814E-03)
number of electron 184.0000102 magnetization
augmentation part 5.9956353 magnetization
Broyden mixing:
rms(total) = 0.10824E-01 rms(broyden)= 0.10820E-01
rms(prec ) = 0.17264E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5374
3.4603 2.5604 2.0373 0.6891 1.0246 1.0246 1.0452 1.0452 0.9497
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14838.30398255
-Hartree energ DENC = -21175.15809923
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.24184086
PAW double counting = 17741.66589496 -17596.56486998
entropy T*S EENTRO = 0.01159594
eigenvalues EBANDS = -2142.59435714
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.85230644 eV
energy without entropy = -375.86390239 energy(sigma->0) = -375.85617176
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1157348E-01 (-0.4327542E-03)
number of electron 184.0000102 magnetization
augmentation part 5.9943140 magnetization
Broyden mixing:
rms(total) = 0.69470E-02 rms(broyden)= 0.69425E-02
rms(prec ) = 0.10237E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6816
4.8400 2.6000 2.3820 0.6905 1.0870 1.0870 1.0914 0.9074 1.0654 1.0654
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14838.30398255
-Hartree energ DENC = -21187.08417475
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.34848350
PAW double counting = 17736.38583095 -17591.27860594
entropy T*S EENTRO = 0.01159596
eigenvalues EBANDS = -2130.79269778
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.86387992 eV
energy without entropy = -375.87547587 energy(sigma->0) = -375.86774524
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.8482457E-02 (-0.3123457E-03)
number of electron 184.0000102 magnetization
augmentation part 5.9944043 magnetization
Broyden mixing:
rms(total) = 0.45818E-02 rms(broyden)= 0.45779E-02
rms(prec ) = 0.62254E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7176
5.5636 2.6180 2.5189 1.3228 1.1890 1.1890 0.6902 0.9547 0.9547 0.9463
0.9463
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14838.30398255
-Hartree energ DENC = -21193.83034758
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.38876809
PAW double counting = 17735.85879582 -17590.74780970
entropy T*S EENTRO = 0.01159595
eigenvalues EBANDS = -2124.09905310
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.87236238 eV
energy without entropy = -375.88395832 energy(sigma->0) = -375.87622769
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.9032051E-02 (-0.7877053E-04)
number of electron 184.0000102 magnetization
augmentation part 5.9949145 magnetization
Broyden mixing:
rms(total) = 0.36191E-02 rms(broyden)= 0.36177E-02
rms(prec ) = 0.45761E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7508
5.9337 2.8549 2.5146 1.4703 1.4703 1.0586 1.0586 0.6905 1.0417 1.0417
0.9216 0.9524
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14838.30398255
-Hartree energ DENC = -21195.98453423
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.38332098
PAW double counting = 17743.38358470 -17598.27030645
entropy T*S EENTRO = 0.01159595
eigenvalues EBANDS = -2121.95074352
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.88139443 eV
energy without entropy = -375.89299038 energy(sigma->0) = -375.88525974
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.6129901E-02 (-0.3674335E-04)
number of electron 184.0000102 magnetization
augmentation part 5.9946486 magnetization
Broyden mixing:
rms(total) = 0.20934E-02 rms(broyden)= 0.20926E-02
rms(prec ) = 0.28094E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7932
6.6799 3.0969 2.1587 2.1587 1.3221 1.3221 1.1024 1.1024 0.9886 0.9886
0.6904 0.8502 0.8502
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14838.30398255
-Hartree energ DENC = -21197.04639931
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.38018313
PAW double counting = 17750.37987947 -17605.26675615
entropy T*S EENTRO = 0.01159595
eigenvalues EBANDS = -2120.89171557
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.88752433 eV
energy without entropy = -375.89912028 energy(sigma->0) = -375.89138964
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.3698248E-02 (-0.1952473E-04)
number of electron 184.0000102 magnetization
augmentation part 5.9943606 magnetization
Broyden mixing:
rms(total) = 0.18343E-02 rms(broyden)= 0.18338E-02
rms(prec ) = 0.22584E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8426
7.1482 3.6281 2.3848 2.3848 1.1408 1.1408 1.1912 1.1912 1.0171 1.0171
0.6904 1.0818 0.8902 0.8902
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14838.30398255
-Hartree energ DENC = -21197.60237392
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.37299140
PAW double counting = 17751.05082574 -17605.93714320
entropy T*S EENTRO = 0.01159595
eigenvalues EBANDS = -2120.33280669
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.89122257 eV
energy without entropy = -375.90281852 energy(sigma->0) = -375.89508789
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.2637685E-02 (-0.1505737E-04)
number of electron 184.0000102 magnetization
augmentation part 5.9944568 magnetization
Broyden mixing:
rms(total) = 0.91457E-03 rms(broyden)= 0.91387E-03
rms(prec ) = 0.12150E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8339
7.5282 3.7528 2.4223 2.4223 1.2180 1.2180 1.1523 1.1523 1.0211 1.0211
0.6904 1.1236 0.9515 0.9175 0.9175
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14838.30398255
-Hartree energ DENC = -21197.95663828
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.36831843
PAW double counting = 17752.65534738 -17607.54181873
entropy T*S EENTRO = 0.01159595
eigenvalues EBANDS = -2119.97635315
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.89386026 eV
energy without entropy = -375.90545621 energy(sigma->0) = -375.89772558
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.9535047E-03 (-0.3257972E-05)
number of electron 184.0000102 magnetization
augmentation part 5.9944525 magnetization
Broyden mixing:
rms(total) = 0.69028E-03 rms(broyden)= 0.68993E-03
rms(prec ) = 0.92026E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8909
7.6500 4.3170 2.6406 2.6406 1.7883 1.1502 1.1502 1.3570 0.9909 0.9909
0.6904 1.0503 1.0503 1.0041 0.8920 0.8920
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14838.30398255
-Hartree energ DENC = -21198.06285722
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.36688441
PAW double counting = 17751.71300181 -17606.59958584
entropy T*S EENTRO = 0.01159595
eigenvalues EBANDS = -2119.86954101
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.89481376 eV
energy without entropy = -375.90640971 energy(sigma->0) = -375.89867908
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.1217154E-02 (-0.6592202E-05)
number of electron 184.0000102 magnetization
augmentation part 5.9944104 magnetization
Broyden mixing:
rms(total) = 0.34604E-03 rms(broyden)= 0.34590E-03
rms(prec ) = 0.47077E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9219
8.1648 4.9516 2.6406 2.6406 2.1190 1.1857 1.1857 1.0845 1.0845 1.0063
1.0063 0.6904 1.1519 1.0203 0.9367 0.9017 0.9017
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14838.30398255
-Hartree energ DENC = -21198.14925664
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.36508498
PAW double counting = 17750.31997477 -17605.20671065
entropy T*S EENTRO = 0.01159595
eigenvalues EBANDS = -2119.78240748
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.89603092 eV
energy without entropy = -375.90762687 energy(sigma->0) = -375.89989623
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.2606187E-03 (-0.7707380E-06)
number of electron 184.0000102 magnetization
augmentation part 5.9943825 magnetization
Broyden mixing:
rms(total) = 0.22165E-03 rms(broyden)= 0.22155E-03
rms(prec ) = 0.31834E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9470
8.3265 5.3850 2.9653 2.5570 2.1230 1.1803 1.1803 1.4057 1.2635 1.2635
0.6903 0.9809 0.9809 0.9864 0.9864 0.9999 0.8860 0.8860
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14838.30398255
-Hartree energ DENC = -21198.20645256
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.36493830
PAW double counting = 17750.58466780 -17605.47156484
entropy T*S EENTRO = 0.01159595
eigenvalues EBANDS = -2119.72516433
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.89629154 eV
energy without entropy = -375.90788749 energy(sigma->0) = -375.90015685
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.2086059E-03 (-0.7578415E-06)
number of electron 184.0000102 magnetization
augmentation part 5.9943960 magnetization
Broyden mixing:
rms(total) = 0.17021E-03 rms(broyden)= 0.17015E-03
rms(prec ) = 0.22119E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9293
8.4783 5.6626 2.9536 2.5279 2.0674 1.8465 1.1789 1.1789 1.0666 1.0666
0.6903 1.0047 1.0047 1.1051 1.1051 1.0869 0.8898 0.8898 0.8523
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14838.30398255
-Hartree energ DENC = -21198.23002337
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.36477997
PAW double counting = 17750.30470547 -17605.19149303
entropy T*S EENTRO = 0.01159595
eigenvalues EBANDS = -2119.70175328
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.89650014 eV
energy without entropy = -375.90809609 energy(sigma->0) = -375.90036546
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.5485806E-04 (-0.2290551E-06)
number of electron 184.0000102 magnetization
augmentation part 5.9943944 magnetization
Broyden mixing:
rms(total) = 0.12300E-03 rms(broyden)= 0.12297E-03
rms(prec ) = 0.16491E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9766
8.5417 5.9566 3.4367 2.4881 2.4881 1.8374 1.4349 1.4349 1.1935 1.1935
1.0005 1.0005 1.1313 1.1313 0.6903 0.9762 0.9762 0.9009 0.8595 0.8595
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14838.30398255
-Hartree energ DENC = -21198.24253998
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.36481837
PAW double counting = 17750.39829541 -17605.28510078
entropy T*S EENTRO = 0.01159595
eigenvalues EBANDS = -2119.68931211
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.89655500 eV
energy without entropy = -375.90815095 energy(sigma->0) = -375.90042032
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.7970489E-04 (-0.3785798E-06)
number of electron 184.0000102 magnetization
augmentation part 5.9943933 magnetization
Broyden mixing:
rms(total) = 0.10994E-03 rms(broyden)= 0.10989E-03
rms(prec ) = 0.12501E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9953
8.7601 6.2905 4.0453 2.6748 2.4755 2.0512 1.1854 1.1854 1.1859 1.1859
1.2879 1.2879 0.9979 0.9979 1.0742 1.0742 0.6903 0.8852 0.8852 0.8404
0.8404
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14838.30398255
-Hartree energ DENC = -21198.25898256
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.36508591
PAW double counting = 17750.32615445 -17605.21294389
entropy T*S EENTRO = 0.01159595
eigenvalues EBANDS = -2119.67323270
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.89663471 eV
energy without entropy = -375.90823066 energy(sigma->0) = -375.90050002
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1878123E-04 (-0.1451698E-06)
number of electron 184.0000102 magnetization
augmentation part 5.9943884 magnetization
Broyden mixing:
rms(total) = 0.10229E-03 rms(broyden)= 0.10227E-03
rms(prec ) = 0.11126E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9641
8.7486 6.4447 4.1545 2.5764 2.5764 2.1090 1.2572 1.2572 1.1825 1.1825
1.2977 1.2977 0.9831 0.9831 1.0768 1.0768 0.9175 0.9175 0.8751 0.8751
0.6903 0.7312
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14838.30398255
-Hartree energ DENC = -21198.26378026
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.36496522
PAW double counting = 17750.34583224 -17605.23260799
entropy T*S EENTRO = 0.01159595
eigenvalues EBANDS = -2119.66834679
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.89665349 eV
energy without entropy = -375.90824944 energy(sigma->0) = -375.90051880
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.6306240E-05 (-0.5944150E-07)
number of electron 184.0000102 magnetization
augmentation part 5.9943884 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14838.30398255
-Hartree energ DENC = -21198.26482139
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.36494952
PAW double counting = 17750.38109113 -17605.26785863
entropy T*S EENTRO = 0.01159595
eigenvalues EBANDS = -2119.66730452
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.89665979 eV
energy without entropy = -375.90825574 energy(sigma->0) = -375.90052511
--------------------------------------------------------------------------------------------------------
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 -57.6018 2 -57.7140 3 -58.0860 4 -57.9562 5 -57.7845
6 -57.5944 7 -93.3852 8 -93.5272 9 -94.1635 10 -92.8523
11 -93.0330 12 -93.7941 13 -93.6058 14 -93.0390 15 -92.8938
16 -92.8354 17 -79.7680 18 -80.2509 19 -80.5991 20 -80.3775
21 -80.0660 22 -79.6426 23 -80.1973 24 -80.1435 25 -72.0306
26 -72.5200 27 -71.4202 28 -71.9687 29 -72.2449 30 -72.2647
31 -41.9263 32 -41.7689 33 -43.7216 34 -41.4421 35 -41.3773
36 -41.5134 37 -41.8966 38 -41.9463 39 -41.8843 40 -44.8368
41 -44.7449 42 -41.4783 43 -40.8070 44 -39.4172 45 -39.1957
46 -40.0908 47 -40.1752 48 -43.2669 49 -43.1337 50 -41.8708
51 -40.2433 52 -41.7370 53 -41.7476 54 -43.4140 55 -41.4734
56 -41.2309 57 -41.1667 58 -41.2999 59 -41.3457 60 -41.1839
61 -44.5591 62 -44.7857 63 -39.8090 64 -39.7197 65 -39.8648
66 -39.6981 67 -39.7160 68 -39.8420 69 -43.1464 70 -42.7553
71 -42.9631 72 -42.9456
E-fermi : -4.3260 XC(G=0): -1.0421 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.1605 2.00000
2 -24.8159 2.00000
3 -24.6231 2.00000
4 -24.5145 2.00000
5 -24.3311 2.00000
6 -24.0513 2.00000
7 -23.9888 2.00000
8 -23.4785 2.00000
9 -20.6397 2.00000
10 -20.4182 2.00000
11 -20.2974 2.00000
12 -19.6157 2.00000
13 -19.3554 2.00000
14 -18.2046 2.00000
15 -17.4580 2.00000
16 -16.9495 2.00000
17 -16.9197 2.00000
18 -16.5316 2.00000
19 -16.4846 2.00000
20 -16.1886 2.00000
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--------------------------------------------------------------------------------------------------------
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
10.184 13.542 0.001 0.003 0.000 -0.002 -0.010 -0.001
13.542 18.006 0.001 0.004 0.000 -0.003 -0.013 -0.002
0.001 0.001 -4.316 0.002 -0.003 8.443 -0.003 0.005
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0.000 0.000 -0.003 0.000 -4.309 0.005 -0.001 8.431
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total augmentation occupancy for first ion, spin component: 1
7.566 -3.254 0.069 0.166 0.047 0.010 0.027 0.009
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0.009 -0.005 0.006 0.002 0.130 0.001 0.000 0.011
------------------------ 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 4168.39609 4414.41042 6255.48515 385.35435 -565.49092 1135.17311
Hartree 6201.02210 6587.03248 8410.21436 364.70177 -485.42968 1053.86728
E(xc) -719.45096 -719.70536 -719.09008 0.07494 -0.50909 -0.06185
Local -12360.22345-13002.37641-16620.11321 -747.72735 1029.70353 -2178.77552
n-local -60.50511 -56.72212 -62.49889 -0.30091 1.65609 2.99372
augment 10.48997 10.38190 8.78236 -0.12247 1.49975 -0.75782
Kinetic 2731.86514 2727.69601 2690.53222 -7.45505 22.75537 -12.09102
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -15.6434728 -26.5203376 -23.9253299 -5.4747073 4.1850376 0.3479148
in kB -2.7848464 -4.7211426 -4.2591801 -0.9746058 0.7450192 0.0619357
external PRESSURE = -3.9217230 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 9000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
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POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.77609 10.49024 5.21007 -0.240982 -0.103745 -0.055860
8.43021 7.87367 4.51595 -0.140661 -0.114526 0.024952
4.52584 9.05964 3.73840 -0.151912 0.038105 -0.077393
19.92531 12.99439 6.98110 -1.724928 1.117593 0.254798
17.50141 11.51950 8.28861 -1.301354 -0.681073 0.827849
17.57153 15.46996 6.94144 0.226217 -0.217221 -0.131186
8.33755 9.73352 4.59071 0.133769 -0.110822 0.149462
5.41777 10.67627 4.00301 0.087064 -0.143532 0.064979
10.89325 10.62100 5.73269 1.093325 -0.987589 -0.129067
13.14713 9.24240 4.79897 0.005898 -0.010891 -0.639126
11.49464 8.23831 7.54882 0.203575 0.997017 -0.761545
18.48212 11.58371 6.70084 1.929972 -1.101115 0.235850
19.22140 14.67405 6.24957 -0.944143 0.111082 0.377929
18.85792 8.44934 6.20180 -0.241749 -0.279432 -0.132623
16.73323 6.50578 5.16967 0.224057 0.386820 0.031001
16.64737 7.36632 8.10364 0.329984 0.027797 0.224243
8.81438 10.31452 3.11445 -0.175931 0.036227 0.163670
9.27748 10.33657 5.85935 1.004967 0.081648 -0.753162
6.19580 11.22512 2.62700 -0.280465 0.173967 -0.311575
4.36707 11.87711 4.44350 -0.613993 0.014355 0.067429
17.39506 11.91369 5.47629 1.241729 1.498614 -1.975475
19.14827 10.02312 6.59652 -0.831254 1.172554 -0.423621
18.88611 14.42834 4.63468 0.324823 -0.322994 -0.264578
20.34080 15.90863 6.35385 0.127424 -0.566701 -0.730115
11.74743 9.09580 5.95450 0.153453 0.570821 0.432650
10.77113 9.11948 8.84618 0.219311 0.470899 0.200066
12.82314 10.78144 3.91007 -0.438329 -1.794761 1.684047
17.35440 7.56431 6.50162 -0.257856 -0.300857 -0.316905
17.75923 7.70422 9.38643 0.587544 -1.185492 0.002704
17.73945 5.22994 4.55852 -0.008828 0.035530 0.256627
6.50765 9.91408 6.10615 -0.230524 -0.000311 0.065979
7.12416 11.47445 5.55647 -0.134068 0.109646 0.011562
8.11108 10.81995 2.64429 0.165388 -0.052712 0.155599
8.27390 7.41226 5.50413 -0.009467 0.003435 -0.056610
9.38969 7.50478 4.11781 -0.041143 0.155536 0.045769
7.63745 7.51459 3.83379 0.086203 -0.023067 0.092634
3.73023 9.18163 2.99033 -0.097489 -0.117506 -0.041135
4.06607 8.72698 4.68247 -0.049462 -0.024851 -0.021123
5.19541 8.25427 3.39869 0.007942 0.085898 -0.010207
5.63298 11.65871 1.95745 0.193156 -0.094596 0.138593
3.53591 11.57823 4.85740 0.172559 0.188790 -0.112177
11.08215 11.11333 4.10998 1.179886 2.780469 -0.685357
11.27101 11.71746 6.59063 0.164703 0.537919 0.381265
14.40619 9.38101 5.64238 -0.190065 -0.355883 -0.241573
13.20234 7.86321 3.86140 -0.097607 1.747501 1.062307
10.58011 7.15295 7.29721 -0.569800 -0.722294 -0.242049
12.75197 7.75474 8.12273 0.525225 -0.102354 -0.093070
9.83139 9.47653 8.80247 -0.665689 -0.070882 -0.271640
11.25158 9.71023 9.52629 0.408611 -0.246196 -0.259780
13.24130 11.60580 4.43903 -0.545679 -0.893146 -0.412234
10.97082 12.31833 4.16506 -1.151045 -2.028339 0.435705
19.78841 13.11817 8.07030 -0.721856 0.104027 0.322944
21.02463 13.17731 7.09743 -0.202847 -1.059714 -1.378602
17.67659 12.45080 4.60493 -0.522647 -1.460192 2.758674
17.86597 12.33147 8.95625 -0.947020 0.188694 -0.374052
17.42606 10.64133 9.02659 0.802392 0.570698 -1.351328
16.42340 11.52803 7.91797 0.806852 0.895642 0.728784
17.48309 16.47368 6.49195 0.302639 0.035979 -0.125534
17.53703 15.64694 8.02129 0.205893 -0.094813 0.299219
16.60094 15.00554 6.69260 0.349511 -0.426414 -0.082268
18.93736 15.12315 3.95493 0.043535 -0.046761 0.394132
20.39718 16.34864 7.19973 0.075550 0.428918 0.657913
19.01022 8.29470 4.72910 0.131120 -0.030549 -0.128732
19.93925 7.85257 6.98073 0.398444 -0.530200 0.132940
15.48186 5.82565 5.63914 0.166275 0.206891 0.178185
16.45726 7.34002 3.96022 0.046878 0.026820 0.151295
15.58200 8.35929 8.42415 -0.113763 0.034502 -0.248635
16.08566 5.97398 8.23598 0.173791 0.206001 -0.100916
17.84031 8.66507 9.65333 0.148080 0.664932 0.341109
18.61595 7.17329 9.63636 -0.773838 0.416737 -0.370480
18.46981 5.43451 3.88383 0.061376 0.108808 -0.071422
18.01146 4.42802 5.12591 -0.092729 0.070658 0.028288
-----------------------------------------------------------------------------------
total drift: 0.004957 0.040788 -0.008566
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -375.8966597935 eV
energy without entropy= -375.9082557425 energy(sigma->0) = -375.90052511
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.675 1.522 0.014 2.211
2 0.671 1.502 0.017 2.190
3 0.672 1.507 0.017 2.196
4 0.664 1.413 0.013 2.090
5 0.666 1.467 0.015 2.147
6 0.671 1.479 0.017 2.167
7 0.676 0.966 0.323 1.964
8 0.676 0.981 0.332 1.989
9 0.677 0.894 0.272 1.843
10 0.673 0.887 0.187 1.747
11 0.681 0.974 0.223 1.878
12 0.657 0.880 0.289 1.826
13 0.665 0.907 0.294 1.866
14 0.675 0.956 0.270 1.900
15 0.676 0.954 0.218 1.848
16 0.678 0.970 0.232 1.881
17 1.244 2.945 0.010 4.199
18 1.253 2.932 0.007 4.192
19 1.243 2.949 0.010 4.201
20 1.247 2.942 0.011 4.200
21 1.246 2.893 0.008 4.147
22 1.242 2.942 0.005 4.189
23 1.237 2.957 0.009 4.203
24 1.245 2.951 0.011 4.207
25 0.982 2.127 0.006 3.115
26 0.964 2.236 0.014 3.214
27 1.025 1.987 0.010 3.022
28 0.974 2.158 0.006 3.138
29 0.961 2.235 0.014 3.209
30 0.965 2.228 0.014 3.207
31 0.160 0.002 0.000 0.162
32 0.159 0.002 0.000 0.161
33 0.146 0.006 0.000 0.152
34 0.161 0.002 0.000 0.164
35 0.160 0.002 0.000 0.162
36 0.161 0.002 0.000 0.163
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 0.153 0.006 0.000 0.159
41 0.153 0.006 0.000 0.159
42 0.115 0.001 0.000 0.116
43 0.155 0.001 0.000 0.156
44 0.148 0.001 0.000 0.148
45 0.133 0.000 0.000 0.134
46 0.158 0.001 0.000 0.159
47 0.154 0.001 0.000 0.154
48 0.165 0.004 0.000 0.169
49 0.160 0.004 0.000 0.164
50 0.151 0.003 0.000 0.155
51 0.114 0.000 0.000 0.115
52 0.161 0.002 0.000 0.163
53 0.152 0.002 0.000 0.155
54 0.128 0.004 0.000 0.132
55 0.159 0.002 0.000 0.161
56 0.152 0.002 0.000 0.154
57 0.153 0.002 0.000 0.155
58 0.162 0.002 0.000 0.164
59 0.164 0.002 0.000 0.166
60 0.161 0.002 0.000 0.163
61 0.152 0.006 0.000 0.158
62 0.159 0.006 0.000 0.166
63 0.153 0.001 0.000 0.154
64 0.156 0.001 0.000 0.157
65 0.150 0.001 0.000 0.151
66 0.150 0.001 0.000 0.151
67 0.152 0.001 0.000 0.153
68 0.150 0.001 0.000 0.150
69 0.166 0.004 0.000 0.170
70 0.155 0.004 0.000 0.159
71 0.162 0.004 0.000 0.166
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.02 54.84 2.87 90.74
total amount of memory used by VASP MPI-rank0 563010. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7978. 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): 669.199
User time (sec): 604.961
System time (sec): 64.238
Elapsed time (sec): 671.303
Maximum memory used (kb): 1292996.
Average memory used (kb): N/A
Minor page faults: 337650
Major page faults: 0
Voluntary context switches: 12251