iterations/neb0_image07_iter52_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 08:59:29
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 0.220 0.526 0.334- 31 1.10 32 1.11 8 1.85 7 1.88
2 0.272 0.396 0.286- 36 1.10 34 1.10 35 1.10 7 1.87
3 0.142 0.455 0.236- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.649 0.642 0.479- 52 1.10 53 1.11 12 1.85 13 1.87
5 0.558 0.583 0.508- 57 1.09 56 1.10 55 1.10 12 1.84
6 0.590 0.776 0.478- 60 1.10 59 1.10 58 1.11 13 1.89
7 0.274 0.489 0.292- 18 1.65 17 1.66 2 1.87 1 1.88
8 0.173 0.535 0.253- 20 1.66 19 1.67 1 1.85 3 1.87
9 0.364 0.538 0.367- 42 1.48 43 1.50 18 1.65 25 1.74
10 0.447 0.470 0.350- 45 1.49 44 1.51 25 1.73 27 1.80
11 0.379 0.420 0.493- 47 1.50 46 1.51 26 1.73 25 1.75
12 0.608 0.579 0.439- 21 1.64 22 1.64 5 1.84 4 1.85
13 0.639 0.728 0.433- 24 1.68 23 1.68 4 1.87 6 1.89
14 0.632 0.423 0.428- 64 1.49 63 1.50 22 1.64 28 1.75
15 0.566 0.322 0.356- 66 1.49 65 1.50 30 1.73 28 1.75
16 0.561 0.367 0.552- 68 1.49 67 1.50 29 1.72 28 1.78
17 0.286 0.520 0.193- 33 0.98 7 1.66
18 0.312 0.512 0.364- 9 1.65 7 1.65
19 0.198 0.561 0.160- 40 0.97 8 1.67
20 0.138 0.595 0.282- 41 0.97 8 1.66
21 0.594 0.587 0.334- 54 0.98 12 1.64
22 0.625 0.502 0.455- 14 1.64 12 1.64
23 0.634 0.716 0.323- 61 0.97 13 1.68
24 0.686 0.772 0.447- 62 0.97 13 1.68
25 0.396 0.471 0.406- 10 1.73 9 1.74 11 1.75
26 0.350 0.458 0.580- 48 1.02 49 1.02 11 1.73
27 0.454 0.558 0.333- 50 1.04 51 1.08 10 1.80
28 0.586 0.371 0.444- 15 1.75 14 1.75 16 1.78
29 0.597 0.387 0.638- 69 1.00 70 1.00 16 1.72
30 0.600 0.259 0.318- 71 1.02 72 1.02 15 1.73
31 0.209 0.498 0.393- 1 1.10
32 0.228 0.577 0.358- 1 1.11
33 0.261 0.542 0.163- 17 0.98
34 0.267 0.372 0.352- 2 1.10
35 0.304 0.376 0.259- 2 1.10
36 0.245 0.379 0.241- 2 1.10
37 0.116 0.461 0.186- 3 1.10
38 0.127 0.437 0.298- 3 1.10
39 0.164 0.415 0.212- 3 1.10
40 0.179 0.584 0.116- 19 0.97
41 0.110 0.582 0.307- 20 0.97
42 0.380 0.558 0.278- 9 1.48
43 0.365 0.597 0.430- 9 1.50
44 0.478 0.433 0.412- 10 1.51
45 0.452 0.439 0.261- 10 1.49
46 0.347 0.369 0.455- 11 1.51
47 0.419 0.387 0.532- 11 1.50
48 0.319 0.476 0.568- 26 1.02
49 0.366 0.489 0.623- 26 1.02
50 0.488 0.564 0.318- 27 1.04
51 0.445 0.584 0.394- 27 1.08
52 0.640 0.643 0.550- 4 1.10
53 0.684 0.628 0.470- 4 1.11
54 0.608 0.625 0.302- 21 0.98
55 0.560 0.586 0.582- 5 1.10
56 0.547 0.533 0.486- 5 1.10
57 0.536 0.623 0.483- 5 1.09
58 0.589 0.827 0.449- 6 1.11
59 0.592 0.783 0.551- 6 1.10
60 0.558 0.753 0.463- 6 1.10
61 0.641 0.753 0.283- 23 0.97
62 0.686 0.805 0.494- 24 0.97
63 0.642 0.418 0.330- 14 1.50
64 0.671 0.402 0.482- 14 1.49
65 0.524 0.290 0.390- 15 1.50
66 0.558 0.365 0.277- 15 1.49
67 0.524 0.417 0.562- 16 1.50
68 0.544 0.298 0.563- 16 1.49
69 0.602 0.435 0.654- 29 1.00
70 0.624 0.358 0.652- 29 1.00
71 0.625 0.270 0.274- 30 1.02
72 0.610 0.221 0.359- 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)
0.219989660 0.526142300 0.333844610
0.272226810 0.395507440 0.286066720
0.142120480 0.454868660 0.235573820
0.648708060 0.641959950 0.478722970
0.557502060 0.583175790 0.508415640
0.590375210 0.776465060 0.478009000
0.273586240 0.488866500 0.292070000
0.173451550 0.534629870 0.253298890
0.364100340 0.537828880 0.367393900
0.447048540 0.470065740 0.350332750
0.378977360 0.419925400 0.493238550
0.608171470 0.578757910 0.439255750
0.639463160 0.727818820 0.432554600
0.631838760 0.422848380 0.427542430
0.566050550 0.322013250 0.356455260
0.561238320 0.367405590 0.552369960
0.286389980 0.520227980 0.193186290
0.312118860 0.511554140 0.364270810
0.197885510 0.561441330 0.159663680
0.138010990 0.595046510 0.281626140
0.594477000 0.587028820 0.333982760
0.625306200 0.501603210 0.454890370
0.633609460 0.716201380 0.322565890
0.686188240 0.772430480 0.446674050
0.396499170 0.471485870 0.406121840
0.350382030 0.458086360 0.579620950
0.453975390 0.558411040 0.332642180
0.585514450 0.371239880 0.444406640
0.597284490 0.386540090 0.637966300
0.600248670 0.258980720 0.317913650
0.208692560 0.497524180 0.392537520
0.228435710 0.576774310 0.358014640
0.261308340 0.542164660 0.163148790
0.266978560 0.372306450 0.351755840
0.303961500 0.376468080 0.259313680
0.245491470 0.378677190 0.241134400
0.115587400 0.461121180 0.185589630
0.126519150 0.437445650 0.297895790
0.164340290 0.414730840 0.212252080
0.179124440 0.583802910 0.115895980
0.109615850 0.582053320 0.307375640
0.380020820 0.557571820 0.277633500
0.365062730 0.596565320 0.429848460
0.478413530 0.433174170 0.411726310
0.452311210 0.439186480 0.260660340
0.347309140 0.368930390 0.455287360
0.419357210 0.386677140 0.532224970
0.319059110 0.475558280 0.568172850
0.366258270 0.489445020 0.622734620
0.487629920 0.564027430 0.318337790
0.445029460 0.584261480 0.393528770
0.639902330 0.642508440 0.550186030
0.684103730 0.628241870 0.469502170
0.607521100 0.624551620 0.301599260
0.559719890 0.585757930 0.581527550
0.546784190 0.533398200 0.486000250
0.535658820 0.622673570 0.483031230
0.589423310 0.827085290 0.448511610
0.592201710 0.782631000 0.550984520
0.558016380 0.752886530 0.462894860
0.641056630 0.753024390 0.283354590
0.685857990 0.805096840 0.494246050
0.642312270 0.417804660 0.329660730
0.670807940 0.401756510 0.482104730
0.524148650 0.289757100 0.389590730
0.557756950 0.365092760 0.276925280
0.524175380 0.417035600 0.561669570
0.543710630 0.297932330 0.563311110
0.602337740 0.434517430 0.653920640
0.623639570 0.357716990 0.652268760
0.625242250 0.270129530 0.274068600
0.610054710 0.220680680 0.358704390
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)
0.21998966 0.52614230 0.33384461
0.27222681 0.39550744 0.28606672
0.14212048 0.45486866 0.23557382
0.64870806 0.64195995 0.47872297
0.55750206 0.58317579 0.50841564
0.59037521 0.77646506 0.47800900
0.27358624 0.48886650 0.29207000
0.17345155 0.53462987 0.25329889
0.36410034 0.53782888 0.36739390
0.44704854 0.47006574 0.35033275
0.37897736 0.41992540 0.49323855
0.60817147 0.57875791 0.43925575
0.63946316 0.72781882 0.43255460
0.63183876 0.42284838 0.42754243
0.56605055 0.32201325 0.35645526
0.56123832 0.36740559 0.55236996
0.28638998 0.52022798 0.19318629
0.31211886 0.51155414 0.36427081
0.19788551 0.56144133 0.15966368
0.13801099 0.59504651 0.28162614
0.59447700 0.58702882 0.33398276
0.62530620 0.50160321 0.45489037
0.63360946 0.71620138 0.32256589
0.68618824 0.77243048 0.44667405
0.39649917 0.47148587 0.40612184
0.35038203 0.45808636 0.57962095
0.45397539 0.55841104 0.33264218
0.58551445 0.37123988 0.44440664
0.59728449 0.38654009 0.63796630
0.60024867 0.25898072 0.31791365
0.20869256 0.49752418 0.39253752
0.22843571 0.57677431 0.35801464
0.26130834 0.54216466 0.16314879
0.26697856 0.37230645 0.35175584
0.30396150 0.37646808 0.25931368
0.24549147 0.37867719 0.24113440
0.11558740 0.46112118 0.18558963
0.12651915 0.43744565 0.29789579
0.16434029 0.41473084 0.21225208
0.17912444 0.58380291 0.11589598
0.10961585 0.58205332 0.30737564
0.38002082 0.55757182 0.27763350
0.36506273 0.59656532 0.42984846
0.47841353 0.43317417 0.41172631
0.45231121 0.43918648 0.26066034
0.34730914 0.36893039 0.45528736
0.41935721 0.38667714 0.53222497
0.31905911 0.47555828 0.56817285
0.36625827 0.48944502 0.62273462
0.48762992 0.56402743 0.31833779
0.44502946 0.58426148 0.39352877
0.63990233 0.64250844 0.55018603
0.68410373 0.62824187 0.46950217
0.60752110 0.62455162 0.30159926
0.55971989 0.58575793 0.58152755
0.54678419 0.53339820 0.48600025
0.53565882 0.62267357 0.48303123
0.58942331 0.82708529 0.44851161
0.59220171 0.78263100 0.55098452
0.55801638 0.75288653 0.46289486
0.64105663 0.75302439 0.28335459
0.68585799 0.80509684 0.49424605
0.64231227 0.41780466 0.32966073
0.67080794 0.40175651 0.48210473
0.52414865 0.28975710 0.38959073
0.55775695 0.36509276 0.27692528
0.52417538 0.41703560 0.56166957
0.54371063 0.29793233 0.56331111
0.60233774 0.43451743 0.65392064
0.62363957 0.35771699 0.65226876
0.62524225 0.27012953 0.27406860
0.61005471 0.22068068 0.35870439
position of ions in cartesian coordinates (Angst):
6.59968980 10.52284600 5.00766915
8.16680430 7.91014880 4.29100080
4.26361440 9.09737320 3.53360730
19.46124180 12.83919900 7.18084455
16.72506180 11.66351580 7.62623460
17.71125630 15.52930120 7.17013500
8.20758720 9.77733000 4.38105000
5.20354650 10.69259740 3.79948335
10.92301020 10.75657760 5.51090850
13.41145620 9.40131480 5.25499125
11.36932080 8.39850800 7.39857825
18.24514410 11.57515820 6.58883625
19.18389480 14.55637640 6.48831900
18.95516280 8.45696760 6.41313645
16.98151650 6.44026500 5.34682890
16.83714960 7.34811180 8.28554940
8.59169940 10.40455960 2.89779435
9.36356580 10.23108280 5.46406215
5.93656530 11.22882660 2.39495520
4.14032970 11.90093020 4.22439210
17.83431000 11.74057640 5.00974140
18.75918600 10.03206420 6.82335555
19.00828380 14.32402760 4.83848835
20.58564720 15.44860960 6.70011075
11.89497510 9.42971740 6.09182760
10.51146090 9.16172720 8.69431425
13.61926170 11.16822080 4.98963270
17.56543350 7.42479760 6.66609960
17.91853470 7.73080180 9.56949450
18.00746010 5.17961440 4.76870475
6.26077680 9.95048360 5.88806280
6.85307130 11.53548620 5.37021960
7.83925020 10.84329320 2.44723185
8.00935680 7.44612900 5.27633760
9.11884500 7.52936160 3.88970520
7.36474410 7.57354380 3.61701600
3.46762200 9.22242360 2.78384445
3.79557450 8.74891300 4.46843685
4.93020870 8.29461680 3.18378120
5.37373320 11.67605820 1.73843970
3.28847550 11.64106640 4.61063460
11.40062460 11.15143640 4.16450250
10.95188190 11.93130640 6.44772690
14.35240590 8.66348340 6.17589465
13.56933630 8.78372960 3.90990510
10.41927420 7.37860780 6.82931040
12.58071630 7.73354280 7.98337455
9.57177330 9.51116560 8.52259275
10.98774810 9.78890040 9.34101930
14.62889760 11.28054860 4.77506685
13.35088380 11.68522960 5.90293155
19.19706990 12.85016880 8.25279045
20.52311190 12.56483740 7.04253255
18.22563300 12.49103240 4.52398890
16.79159670 11.71515860 8.72291325
16.40352570 10.66796400 7.29000375
16.06976460 12.45347140 7.24546845
17.68269930 16.54170580 6.72767415
17.76605130 15.65262000 8.26476780
16.74049140 15.05773060 6.94342290
19.23169890 15.06048780 4.25031885
20.57573970 16.10193680 7.41369075
19.26936810 8.35609320 4.94491095
20.12423820 8.03513020 7.23157095
15.72445950 5.79514200 5.84386095
16.73270850 7.30185520 4.15387920
15.72526140 8.34071200 8.42504355
16.31131890 5.95864660 8.44966665
18.07013220 8.69034860 9.80880960
18.70918710 7.15433980 9.78403140
18.75726750 5.40259060 4.11102900
18.30164130 4.41361360 5.38056585
--------------------------------------------------------------------------------------------------------
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 563006. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7974. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 97 NGY = 65 NGZ = 49
(NGX =300 NGY =196 NGZ =160)
gives a total of 308945 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 184.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2387
Maximum index for augmentation-charges 1423 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.085
Maximum number of real-space cells 2x 3x 4
Maximum number of reciprocal cells 4x 3x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 330
total energy-change (2. order) : 0.1446263E+04 (-0.4423225E+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 = 15013.49291642
-Hartree energ DENC = -20532.17562202
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.10109560
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03279341
eigenvalues EBANDS = -1105.03797736
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1446.26315824 eV
energy without entropy = 1446.23036482 energy(sigma->0) = 1446.25222710
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.1214930E+04 (-0.1138906E+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 = 15013.49291642
-Hartree energ DENC = -20532.17562202
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.10109560
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03685207
eigenvalues EBANDS = -2319.97208362
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 231.33311063 eV
energy without entropy = 231.29625856 energy(sigma->0) = 231.32082661
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) :-0.5986344E+03 (-0.5950650E+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 = 15013.49291642
-Hartree energ DENC = -20532.17562202
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.10109560
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03281764
eigenvalues EBANDS = -2918.60246844
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -367.30130861 eV
energy without entropy = -367.33412625 energy(sigma->0) = -367.31224782
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.6495173E+02 (-0.6473171E+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 = 15013.49291642
-Hartree energ DENC = -20532.17562202
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.10109560
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01715622
eigenvalues EBANDS = -2983.53853698
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -432.25303857 eV
energy without entropy = -432.27019479 energy(sigma->0) = -432.25875731
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1415447E+01 (-0.1412824E+01)
number of electron 183.9999986 magnetization
augmentation part 8.2716361 magnetization
Broyden mixing:
rms(total) = 0.42587E+01 rms(broyden)= 0.42562E+01
rms(prec ) = 0.44186E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15013.49291642
-Hartree energ DENC = -20532.17562202
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.10109560
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01721525
eigenvalues EBANDS = -2984.95404267
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.66848524 eV
energy without entropy = -433.68570048 energy(sigma->0) = -433.67422365
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4571163E+02 (-0.1495987E+02)
number of electron 183.9999989 magnetization
augmentation part 6.3620434 magnetization
Broyden mixing:
rms(total) = 0.20816E+01 rms(broyden)= 0.20808E+01
rms(prec ) = 0.21196E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1459
1.1459
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15013.49291642
-Hartree energ DENC = -20959.90847314
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.30615342
PAW double counting = 10118.27586954 -9972.76766589
entropy T*S EENTRO = 0.04607687
eigenvalues EBANDS = -2531.64343789
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.95685508 eV
energy without entropy = -388.00293195 energy(sigma->0) = -387.97221404
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3404793E+01 (-0.1313399E+01)
number of electron 183.9999992 magnetization
augmentation part 6.0797359 magnetization
Broyden mixing:
rms(total) = 0.10404E+01 rms(broyden)= 0.10401E+01
rms(prec ) = 0.10657E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2823
1.2823 1.2823
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15013.49291642
-Hartree energ DENC = -21100.82040613
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.34308261
PAW double counting = 14987.94797517 -14843.13426404
entropy T*S EENTRO = 0.02971951
eigenvalues EBANDS = -2394.65279083
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.55206170 eV
energy without entropy = -384.58178121 energy(sigma->0) = -384.56196820
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1469777E+01 (-0.2150263E+00)
number of electron 183.9999992 magnetization
augmentation part 6.1711672 magnetization
Broyden mixing:
rms(total) = 0.43279E+00 rms(broyden)= 0.43273E+00
rms(prec ) = 0.45152E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4656
2.2613 1.0678 1.0678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15013.49291642
-Hartree energ DENC = -21175.06212565
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.32575831
PAW double counting = 17210.43643493 -17065.83506603
entropy T*S EENTRO = 0.04213929
eigenvalues EBANDS = -2322.72404726
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.08228440 eV
energy without entropy = -383.12442368 energy(sigma->0) = -383.09633083
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5639473E+00 (-0.6956086E-01)
number of electron 183.9999991 magnetization
augmentation part 6.1513190 magnetization
Broyden mixing:
rms(total) = 0.11384E+00 rms(broyden)= 0.11370E+00
rms(prec ) = 0.13440E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3303
2.3004 1.0335 1.0335 0.9540
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15013.49291642
-Hartree energ DENC = -21258.16232383
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.42590894
PAW double counting = 18891.32778071 -18747.02108680
entropy T*S EENTRO = 0.05989514
eigenvalues EBANDS = -2242.88313330
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.51833713 eV
energy without entropy = -382.57823226 energy(sigma->0) = -382.53830217
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.4427147E-01 (-0.2809954E-01)
number of electron 183.9999992 magnetization
augmentation part 6.1318144 magnetization
Broyden mixing:
rms(total) = 0.10537E+00 rms(broyden)= 0.10520E+00
rms(prec ) = 0.12269E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2171
2.2591 1.3132 1.0142 1.0142 0.4850
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15013.49291642
-Hartree energ DENC = -21277.71559791
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.98744191
PAW double counting = 18977.18660780 -18832.85938904
entropy T*S EENTRO = 0.04675018
eigenvalues EBANDS = -2223.85450062
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.47406566 eV
energy without entropy = -382.52081584 energy(sigma->0) = -382.48964906
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.3241735E-01 (-0.8966806E-02)
number of electron 183.9999992 magnetization
augmentation part 6.1327364 magnetization
Broyden mixing:
rms(total) = 0.80941E-01 rms(broyden)= 0.80763E-01
rms(prec ) = 0.96340E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0988
2.2843 1.2752 0.9192 0.9192 0.7666 0.4280
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15013.49291642
-Hartree energ DENC = -21288.75749456
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.16683154
PAW double counting = 18968.42981240 -18824.05704264
entropy T*S EENTRO = 0.05530639
eigenvalues EBANDS = -2213.01368346
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.44164831 eV
energy without entropy = -382.49695470 energy(sigma->0) = -382.46008378
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) : 0.1185019E-01 (-0.2230540E-02)
number of electron 183.9999992 magnetization
augmentation part 6.1332474 magnetization
Broyden mixing:
rms(total) = 0.55500E-01 rms(broyden)= 0.55371E-01
rms(prec ) = 0.70812E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1602
2.1122 2.1122 1.0999 1.0999 0.7832 0.4840 0.4300
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15013.49291642
-Hartree energ DENC = -21294.49032625
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.27685564
PAW double counting = 18980.13370885 -18835.74712514
entropy T*S EENTRO = 0.05221683
eigenvalues EBANDS = -2207.38975008
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.42979813 eV
energy without entropy = -382.48201496 energy(sigma->0) = -382.44720374
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.2409109E-01 (-0.1989325E-02)
number of electron 183.9999992 magnetization
augmentation part 6.1332935 magnetization
Broyden mixing:
rms(total) = 0.30951E-01 rms(broyden)= 0.30943E-01
rms(prec ) = 0.44272E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2352
2.5735 2.5735 1.0890 1.0890 0.9819 0.5670 0.5670 0.4408
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15013.49291642
-Hartree energ DENC = -21315.53059911
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.61265009
PAW double counting = 18966.41651813 -18821.96410940
entropy T*S EENTRO = 0.05253942
eigenvalues EBANDS = -2186.72732819
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.40570704 eV
energy without entropy = -382.45824647 energy(sigma->0) = -382.42322018
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.7754499E-02 (-0.1405662E-02)
number of electron 183.9999992 magnetization
augmentation part 6.1307399 magnetization
Broyden mixing:
rms(total) = 0.25831E-01 rms(broyden)= 0.25821E-01
rms(prec ) = 0.34196E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2895
3.0868 2.5335 1.1597 1.1597 0.9422 0.9422 0.8788 0.4513 0.4513
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15013.49291642
-Hartree energ DENC = -21334.06855170
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.90208645
PAW double counting = 18949.06738157 -18804.58057038
entropy T*S EENTRO = 0.05355174
eigenvalues EBANDS = -2168.50647223
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.39795254 eV
energy without entropy = -382.45150428 energy(sigma->0) = -382.41580312
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.7611820E-02 (-0.1771243E-02)
number of electron 183.9999992 magnetization
augmentation part 6.1258884 magnetization
Broyden mixing:
rms(total) = 0.27229E-01 rms(broyden)= 0.27156E-01
rms(prec ) = 0.32883E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2620
3.3285 2.4939 1.2892 1.2892 0.9849 0.9849 0.7011 0.7011 0.4237 0.4237
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15013.49291642
-Hartree energ DENC = -21348.47243387
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.06188932
PAW double counting = 18923.87953482 -18779.37910575
entropy T*S EENTRO = 0.05134297
eigenvalues EBANDS = -2154.28141385
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.40556436 eV
energy without entropy = -382.45690733 energy(sigma->0) = -382.42267869
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.6229247E-02 (-0.6675528E-03)
number of electron 183.9999992 magnetization
augmentation part 6.1267514 magnetization
Broyden mixing:
rms(total) = 0.15412E-01 rms(broyden)= 0.15372E-01
rms(prec ) = 0.19144E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2572
3.5712 2.4861 1.4441 1.1823 1.1823 0.9107 0.8303 0.8303 0.5522 0.4199
0.4199
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15013.49291642
-Hartree energ DENC = -21354.71255781
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11271249
PAW double counting = 18913.84924761 -18769.34683609
entropy T*S EENTRO = 0.05361914
eigenvalues EBANDS = -2148.10260095
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.41179361 eV
energy without entropy = -382.46541275 energy(sigma->0) = -382.42966666
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.6880977E-02 (-0.1874454E-03)
number of electron 183.9999992 magnetization
augmentation part 6.1269961 magnetization
Broyden mixing:
rms(total) = 0.12267E-01 rms(broyden)= 0.12239E-01
rms(prec ) = 0.15336E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3210
4.2490 2.5041 1.9761 1.1139 1.1139 0.9907 0.8674 0.8674 0.7724 0.5381
0.4297 0.4297
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15013.49291642
-Hartree energ DENC = -21359.70352234
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14377228
PAW double counting = 18907.96567467 -18763.46121245
entropy T*S EENTRO = 0.05377517
eigenvalues EBANDS = -2143.15178392
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.41867459 eV
energy without entropy = -382.47244976 energy(sigma->0) = -382.43659964
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.8031172E-02 (-0.1602161E-03)
number of electron 183.9999992 magnetization
augmentation part 6.1270157 magnetization
Broyden mixing:
rms(total) = 0.69075E-02 rms(broyden)= 0.68991E-02
rms(prec ) = 0.88985E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4077
5.3202 2.5437 2.4552 1.0971 1.0971 1.0525 0.9628 0.9628 0.7412 0.7412
0.4278 0.4278 0.4704
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15013.49291642
-Hartree energ DENC = -21365.23793840
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16647871
PAW double counting = 18902.64995790 -18758.14168889
entropy T*S EENTRO = 0.05352811
eigenvalues EBANDS = -2137.65166520
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.42670576 eV
energy without entropy = -382.48023387 energy(sigma->0) = -382.44454846
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.6859518E-02 (-0.6469766E-04)
number of electron 183.9999992 magnetization
augmentation part 6.1272435 magnetization
Broyden mixing:
rms(total) = 0.59471E-02 rms(broyden)= 0.59413E-02
rms(prec ) = 0.72709E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4295
5.6660 2.6544 2.4250 1.2063 1.1614 1.1614 0.9774 0.9774 0.9542 0.7502
0.7502 0.4279 0.4279 0.4740
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15013.49291642
-Hartree energ DENC = -21368.63411462
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17893128
PAW double counting = 18902.40036374 -18757.89159710
entropy T*S EENTRO = 0.05352956
eigenvalues EBANDS = -2134.27530016
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.43356528 eV
energy without entropy = -382.48709484 energy(sigma->0) = -382.45140846
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7306562E-02 (-0.6906637E-04)
number of electron 183.9999992 magnetization
augmentation part 6.1270132 magnetization
Broyden mixing:
rms(total) = 0.28638E-02 rms(broyden)= 0.28534E-02
rms(prec ) = 0.37391E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4650
6.2190 2.9116 2.4243 1.3213 1.3213 1.2626 0.9357 0.9357 0.9304 0.9304
0.7264 0.7264 0.4281 0.4281 0.4732
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15013.49291642
-Hartree energ DENC = -21369.84865950
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17142695
PAW double counting = 18907.07606857 -18762.56663838
entropy T*S EENTRO = 0.05312760
eigenvalues EBANDS = -2133.06081910
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.44087184 eV
energy without entropy = -382.49399944 energy(sigma->0) = -382.45858104
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.4560702E-02 (-0.1662076E-04)
number of electron 183.9999992 magnetization
augmentation part 6.1267098 magnetization
Broyden mixing:
rms(total) = 0.20545E-02 rms(broyden)= 0.20526E-02
rms(prec ) = 0.26643E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5424
6.8385 3.1828 2.3223 2.2153 1.0385 1.0385 1.2291 1.2291 0.9309 0.9309
0.9325 0.7303 0.7303 0.4280 0.4280 0.4736
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15013.49291642
-Hartree energ DENC = -21370.72135831
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16725443
PAW double counting = 18910.63547815 -18766.12611788
entropy T*S EENTRO = 0.05307749
eigenvalues EBANDS = -2132.18838843
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.44543254 eV
energy without entropy = -382.49851003 energy(sigma->0) = -382.46312504
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.4362934E-02 (-0.2562771E-04)
number of electron 183.9999992 magnetization
augmentation part 6.1268201 magnetization
Broyden mixing:
rms(total) = 0.13763E-02 rms(broyden)= 0.13751E-02
rms(prec ) = 0.17469E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6229
7.6173 3.9412 2.4380 2.4380 1.3934 0.9881 0.9881 1.1266 1.1266 0.9673
0.8730 0.8730 0.7445 0.7445 0.4280 0.4280 0.4735
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15013.49291642
-Hartree energ DENC = -21371.26976289
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15989264
PAW double counting = 18913.66595596 -18769.15554568
entropy T*S EENTRO = 0.05301510
eigenvalues EBANDS = -2131.63797263
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.44979547 eV
energy without entropy = -382.50281057 energy(sigma->0) = -382.46746717
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.2060369E-02 (-0.1045072E-04)
number of electron 183.9999992 magnetization
augmentation part 6.1266825 magnetization
Broyden mixing:
rms(total) = 0.10305E-02 rms(broyden)= 0.10299E-02
rms(prec ) = 0.12091E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6232
7.7808 4.0199 2.4684 2.4684 1.4026 1.4026 1.0628 1.0628 1.0365 1.0365
0.9006 0.9006 0.8842 0.7307 0.7307 0.4280 0.4280 0.4735
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15013.49291642
-Hartree energ DENC = -21371.54343701
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15761976
PAW double counting = 18915.34050424 -18770.83049936
entropy T*S EENTRO = 0.05305852
eigenvalues EBANDS = -2131.36372402
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.45185584 eV
energy without entropy = -382.50491437 energy(sigma->0) = -382.46954202
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.6371995E-03 (-0.2749374E-05)
number of electron 183.9999992 magnetization
augmentation part 6.1266310 magnetization
Broyden mixing:
rms(total) = 0.63315E-03 rms(broyden)= 0.63262E-03
rms(prec ) = 0.79306E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6316
7.8405 4.3986 2.4933 2.4933 1.4626 1.4626 1.0392 1.0392 1.1728 1.0400
1.0400 0.9308 0.9308 0.8613 0.7333 0.7333 0.4280 0.4280 0.4735
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15013.49291642
-Hartree energ DENC = -21371.55924070
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15574972
PAW double counting = 18913.95467534 -18769.44468082
entropy T*S EENTRO = 0.05306431
eigenvalues EBANDS = -2131.34668292
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.45249304 eV
energy without entropy = -382.50555736 energy(sigma->0) = -382.47018115
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.5101792E-03 (-0.1190391E-05)
number of electron 183.9999992 magnetization
augmentation part 6.1266523 magnetization
Broyden mixing:
rms(total) = 0.47629E-03 rms(broyden)= 0.47572E-03
rms(prec ) = 0.58701E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7100
8.2571 4.9660 2.7156 2.7156 2.0035 1.6549 1.0582 1.0582 1.1290 1.1290
0.9679 0.9679 0.9201 0.9201 0.9357 0.7361 0.7361 0.4280 0.4280 0.4735
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15013.49291642
-Hartree energ DENC = -21371.59919554
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15535125
PAW double counting = 18913.89426153 -18769.38435134
entropy T*S EENTRO = 0.05308136
eigenvalues EBANDS = -2131.30677249
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.45300322 eV
energy without entropy = -382.50608458 energy(sigma->0) = -382.47069701
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 246
total energy-change (2. order) :-0.4547805E-03 (-0.2530655E-05)
number of electron 183.9999992 magnetization
augmentation part 6.1266971 magnetization
Broyden mixing:
rms(total) = 0.30983E-03 rms(broyden)= 0.30945E-03
rms(prec ) = 0.36643E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7056
8.3724 5.4444 3.0182 2.5431 2.1747 1.4288 1.0552 1.0552 0.9939 0.9939
1.0981 1.0981 1.0691 0.9283 0.9283 0.8150 0.7352 0.7352 0.4280 0.4280
0.4735
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15013.49291642
-Hartree energ DENC = -21371.63884307
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15483174
PAW double counting = 18912.95120829 -18768.44124458
entropy T*S EENTRO = 0.05307768
eigenvalues EBANDS = -2131.26711007
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.45345800 eV
energy without entropy = -382.50653568 energy(sigma->0) = -382.47115056
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.7451004E-04 (-0.2722646E-06)
number of electron 183.9999992 magnetization
augmentation part 6.1266950 magnetization
Broyden mixing:
rms(total) = 0.16650E-03 rms(broyden)= 0.16611E-03
rms(prec ) = 0.21723E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7110
8.4154 5.6320 3.0976 2.5655 2.1196 1.5253 1.1031 1.1031 1.1588 1.1588
1.2263 0.9994 0.9994 0.9586 0.9586 0.9744 0.8458 0.7357 0.7357 0.4280
0.4280 0.4735
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15013.49291642
-Hartree energ DENC = -21371.64903901
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15496884
PAW double counting = 18913.07240000 -18768.56254902
entropy T*S EENTRO = 0.05309192
eigenvalues EBANDS = -2131.25702727
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.45353251 eV
energy without entropy = -382.50662443 energy(sigma->0) = -382.47122982
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.8014964E-04 (-0.2590955E-06)
number of electron 183.9999992 magnetization
augmentation part 6.1266706 magnetization
Broyden mixing:
rms(total) = 0.16781E-03 rms(broyden)= 0.16756E-03
rms(prec ) = 0.19661E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7476
8.6642 5.9268 3.3924 2.4761 2.4761 1.6953 1.6953 1.0728 1.0728 1.2125
1.0650 1.0650 1.0217 1.0217 0.9247 0.9247 0.8438 0.8438 0.7354 0.7354
0.4280 0.4280 0.4735
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15013.49291642
-Hartree energ DENC = -21371.66572257
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15520150
PAW double counting = 18913.21606918 -18768.70632461
entropy T*S EENTRO = 0.05309368
eigenvalues EBANDS = -2131.24055186
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.45361266 eV
energy without entropy = -382.50670635 energy(sigma->0) = -382.47131056
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.5028445E-04 (-0.1511603E-06)
number of electron 183.9999992 magnetization
augmentation part 6.1266531 magnetization
Broyden mixing:
rms(total) = 0.17213E-03 rms(broyden)= 0.17211E-03
rms(prec ) = 0.18688E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7503
8.6736 6.2068 3.6419 2.5511 2.5511 1.8956 1.5193 1.0946 1.0946 1.3175
1.1086 1.1086 0.9942 0.9942 0.9507 0.9507 0.8900 0.8900 0.7358 0.7358
0.4280 0.4280 0.4735 0.7723
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15013.49291642
-Hartree energ DENC = -21371.68125830
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15532274
PAW double counting = 18913.28593281 -18768.77623609
entropy T*S EENTRO = 0.05309328
eigenvalues EBANDS = -2131.22513941
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.45366295 eV
energy without entropy = -382.50675623 energy(sigma->0) = -382.47136071
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1704668E-04 (-0.6354357E-07)
number of electron 183.9999992 magnetization
augmentation part 6.1266544 magnetization
Broyden mixing:
rms(total) = 0.10608E-03 rms(broyden)= 0.10604E-03
rms(prec ) = 0.11809E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8074
8.7329 6.6446 4.2551 2.7619 2.4403 2.1137 1.4997 1.4997 1.1202 1.1202
1.1839 1.1839 1.1518 1.0401 1.0401 0.9464 0.9464 0.4280 0.4280 0.4735
0.7357 0.7357 0.9306 0.9306 0.8421
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15013.49291642
-Hartree energ DENC = -21371.68541325
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15526519
PAW double counting = 18913.27286906 -18768.76312913
entropy T*S EENTRO = 0.05309463
eigenvalues EBANDS = -2131.22098852
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.45367999 eV
energy without entropy = -382.50677462 energy(sigma->0) = -382.47137820
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.1762587E-04 (-0.1270466E-06)
number of electron 183.9999992 magnetization
augmentation part 6.1266894 magnetization
Broyden mixing:
rms(total) = 0.11939E-03 rms(broyden)= 0.11923E-03
rms(prec ) = 0.12540E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7811
8.8232 6.6973 4.3975 2.8012 2.4050 2.1757 1.4582 1.4362 1.4362 1.1377
1.1377 1.1721 1.1721 1.0356 1.0356 0.9337 0.9337 0.4280 0.4280 0.4735
0.7358 0.7358 0.8811 0.8811 0.8533 0.7029
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15013.49291642
-Hartree energ DENC = -21371.68765876
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15504024
PAW double counting = 18913.19385649 -18768.68400549
entropy T*S EENTRO = 0.05309028
eigenvalues EBANDS = -2131.21864240
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.45369762 eV
energy without entropy = -382.50678790 energy(sigma->0) = -382.47139438
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3553347E-05 (-0.2992271E-07)
number of electron 183.9999992 magnetization
augmentation part 6.1266894 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15013.49291642
-Hartree energ DENC = -21371.69030230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15512382
PAW double counting = 18913.21879981 -18768.70897773
entropy T*S EENTRO = 0.05309151
eigenvalues EBANDS = -2131.21605829
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.45370117 eV
energy without entropy = -382.50679268 energy(sigma->0) = -382.47139834
--------------------------------------------------------------------------------------------------------
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 -57.4837 2 -57.3750 3 -57.9200 4 -57.6892 5 -57.4572
6 -58.0767 7 -92.9758 8 -93.4291 9 -92.9937 10 -92.9346
11 -92.7961 12 -93.1108 13 -93.6696 14 -93.1668 15 -92.8241
16 -92.8531 17 -79.3111 18 -79.6141 19 -80.3891 20 -80.1838
21 -79.7253 22 -79.8210 23 -80.5031 24 -80.2553 25 -71.9626
26 -72.2476 27 -72.2657 28 -71.9881 29 -72.2025 30 -72.3523
31 -41.6371 32 -41.5313 33 -43.3613 34 -41.1595 35 -41.1259
36 -41.2331 37 -41.7256 38 -41.7592 39 -41.6902 40 -44.6750
41 -44.6166 42 -39.6643 43 -39.8571 44 -39.7786 45 -40.0172
46 -39.5459 47 -39.7708 48 -42.9191 49 -42.9247 50 -42.6752
51 -42.4716 52 -41.8624 53 -41.6998 54 -43.8156 55 -41.4408
56 -41.4678 57 -41.4013 58 -41.8047 59 -41.8275 60 -41.7612
61 -44.8505 62 -44.7230 63 -39.8525 64 -39.8356 65 -39.8098
66 -39.8050 67 -39.7466 68 -39.8380 69 -43.1379 70 -43.1275
71 -43.0006 72 -43.0079
E-fermi : -5.2252 XC(G=0): -1.0256 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0508 2.00000
2 -24.9526 2.00000
3 -24.5105 2.00000
4 -24.3929 2.00000
5 -24.3199 2.00000
6 -24.0062 2.00000
7 -23.7504 2.00000
8 -23.4771 2.00000
9 -20.5559 2.00000
10 -20.5528 2.00000
11 -20.4073 2.00000
12 -20.2727 2.00000
13 -19.5539 2.00000
14 -19.4459 2.00000
15 -17.3326 2.00000
16 -17.1821 2.00000
17 -16.8831 2.00000
18 -16.6465 2.00000
19 -16.4022 2.00000
20 -16.2207 2.00000
21 -13.7315 2.00000
22 -13.5417 2.00000
23 -13.4144 2.00000
24 -13.1847 2.00000
25 -12.8167 2.00000
26 -12.7826 2.00000
27 -12.5623 2.00000
28 -12.4472 2.00000
29 -12.3748 2.00000
30 -12.0819 2.00000
31 -11.8420 2.00000
32 -11.5480 2.00000
33 -11.4981 2.00000
34 -11.3861 2.00000
35 -11.2785 2.00000
36 -11.2197 2.00000
37 -10.5471 2.00000
38 -10.3755 2.00000
39 -10.3456 2.00000
40 -10.1295 2.00000
41 -10.0866 2.00000
42 -9.8847 2.00000
43 -9.8642 2.00000
44 -9.7839 2.00000
45 -9.7394 2.00000
46 -9.6144 2.00000
47 -9.5438 2.00000
48 -9.5287 2.00000
49 -9.5087 2.00000
50 -9.3533 2.00000
51 -9.2127 2.00000
52 -9.1733 2.00000
53 -9.0646 2.00000
54 -9.0530 2.00000
55 -8.9896 2.00000
56 -8.9013 2.00000
57 -8.8105 2.00000
58 -8.6803 2.00000
59 -8.6553 2.00000
60 -8.5712 2.00000
61 -8.4914 2.00000
62 -8.3092 2.00000
63 -8.1723 2.00000
64 -8.1472 2.00000
65 -8.1098 2.00000
66 -8.0291 2.00000
67 -7.9050 2.00000
68 -7.8766 2.00000
69 -7.8041 2.00000
70 -7.7433 2.00000
71 -7.5883 2.00000
72 -7.4840 2.00000
73 -7.4517 2.00000
74 -7.3268 2.00000
75 -7.2109 2.00000
76 -7.1573 2.00000
77 -7.1014 2.00000
78 -6.9669 2.00000
79 -6.9538 2.00000
80 -6.8589 2.00000
81 -6.8013 2.00000
82 -6.6757 2.00000
83 -6.5839 2.00000
84 -6.4895 2.00000
85 -6.1146 2.00000
86 -5.9752 2.00000
87 -5.8831 2.00003
88 -5.6994 2.00404
89 -5.4718 2.07090
90 -5.4319 2.05651
91 -5.3901 1.99207
92 -5.3537 1.87645
93 -0.8381 -0.00000
94 -0.7333 -0.00000
95 -0.4374 -0.00000
96 -0.3239 -0.00000
97 -0.2407 -0.00000
98 -0.1232 -0.00000
99 -0.1049 -0.00000
100 -0.0177 -0.00000
101 0.1305 0.00000
102 0.1757 0.00000
103 0.2447 0.00000
104 0.3072 0.00000
105 0.3775 0.00000
106 0.3948 0.00000
107 0.4945 0.00000
108 0.5110 0.00000
109 0.5385 0.00000
110 0.5889 0.00000
111 0.5972 0.00000
112 0.6739 0.00000
113 0.6945 0.00000
114 0.7086 0.00000
115 0.7600 0.00000
116 0.7960 0.00000
117 0.7986 0.00000
118 0.8274 0.00000
119 0.8452 0.00000
120 0.8835 0.00000
121 0.8950 0.00000
122 0.9170 0.00000
123 0.9729 0.00000
124 1.0179 0.00000
125 1.0553 0.00000
126 1.0819 0.00000
127 1.0948 0.00000
128 1.1131 0.00000
129 1.1374 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
10.174 13.529 0.001 0.003 -0.001 -0.004 -0.010 0.003
13.529 17.989 0.002 0.004 -0.001 -0.005 -0.013 0.004
0.001 0.002 -4.311 0.001 -0.003 8.435 -0.003 0.005
0.003 0.004 0.001 -4.308 0.001 -0.003 8.431 -0.001
-0.001 -0.001 -0.003 0.001 -4.304 0.005 -0.001 8.423
-0.004 -0.005 8.435 -0.003 0.005 -18.640 0.005 -0.010
-0.010 -0.013 -0.003 8.431 -0.001 0.005 -18.632 0.003
0.003 0.004 0.005 -0.001 8.423 -0.010 0.003 -18.617
total augmentation occupancy for first ion, spin component: 1
7.295 -3.098 0.094 0.196 -0.029 0.014 0.031 -0.005
-3.098 1.343 -0.071 -0.156 0.030 -0.008 -0.017 0.003
0.094 -0.071 1.591 -0.001 -0.006 0.138 -0.003 0.006
0.196 -0.156 -0.001 1.590 0.006 -0.003 0.132 -0.001
-0.029 0.030 -0.006 0.006 1.613 0.006 -0.001 0.125
0.014 -0.008 0.138 -0.003 0.006 0.012 -0.000 0.001
0.031 -0.017 -0.003 0.132 -0.001 -0.000 0.011 -0.000
-0.005 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 4676.77239 4501.77366 5834.93440 600.33408 -512.36432 1178.44847
Hartree 6653.93753 6626.24062 8091.51704 552.30047 -440.37728 1160.17166
E(xc) -723.47378 -724.00364 -723.93473 0.08163 -0.31966 -0.22152
Local -13313.42173-13119.51167-15901.42133 -1155.04849 932.66264 -2343.77531
n-local -65.47768 -61.57945 -61.37422 -1.90998 1.14028 -1.56406
augment 10.75033 10.30416 9.75690 -0.12815 1.37289 0.00032
Kinetic 2743.08634 2741.84334 2723.73826 6.65848 16.84881 8.99002
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -5.0638576 -12.1702358 -14.0209176 2.2880280 -1.0366339 2.0495732
in kB -0.9014664 -2.1665418 -2.4959996 0.4073141 -0.1845413 0.3648644
external PRESSURE = -1.8546693 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
-----------------------------------------------------------------------------------------------
0.106E+03 -.314E+02 -.106E+03 -.105E+03 0.302E+02 0.103E+03 -.104E+01 0.128E+01 0.328E+01 -.393E-04 -.300E-04 -.455E-05
0.633E+02 0.185E+03 0.267E+02 -.630E+02 -.182E+03 -.263E+02 -.345E+00 -.300E+01 -.346E+00 0.312E-04 -.340E-05 -.246E-04
0.159E+03 0.113E+03 0.260E+02 -.157E+03 -.110E+03 -.258E+02 -.177E+01 -.263E+01 -.239E+00 0.259E-04 0.422E-04 0.157E-04
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0.687E+02 -.667E+02 -.130E+03 -.661E+02 0.679E+02 0.129E+03 -.262E+01 -.112E+01 -.306E-02 -.632E-04 0.714E-04 -.458E-04
0.524E+02 -.148E+03 -.607E+02 -.503E+02 0.147E+03 0.595E+02 -.201E+01 0.174E+01 0.120E+01 -.263E-05 -.118E-03 0.413E-04
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0.104E+02 -.742E+02 -.427E+02 -.921E+01 0.790E+02 0.445E+02 -.122E+01 -.482E+01 -.178E+01 -.104E-04 -.367E-05 0.942E-05
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0.439E+01 0.680E+02 0.276E+02 -.116E+01 -.720E+02 -.294E+02 -.323E+01 0.396E+01 0.172E+01 0.656E-05 0.864E-05 -.138E-05
0.659E+02 -.589E+02 0.936E+02 -.704E+02 0.626E+02 -.991E+02 0.457E+01 -.383E+01 0.564E+01 0.665E-05 -.157E-04 -.841E-05
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0.278E+02 0.607E+02 -.394E+01 -.296E+02 -.626E+02 0.297E+01 0.188E+01 0.204E+01 0.115E+01 0.204E-04 0.120E-04 -.172E-05
-.157E+02 0.425E+02 -.331E+02 0.181E+02 -.438E+02 0.342E+02 -.245E+01 0.138E+01 -.121E+01 -.220E-04 0.223E-04 -.313E-04
0.864E+02 -.205E+02 -.268E+02 -.932E+02 0.229E+02 0.256E+02 0.669E+01 -.240E+01 0.116E+01 -.547E-04 0.365E-04 -.727E-05
-.181E+02 -.445E+02 -.784E+02 0.215E+02 0.487E+02 0.830E+02 -.332E+01 -.432E+01 -.462E+01 0.279E-04 0.617E-04 0.283E-04
-.580E+02 -.267E+02 0.387E+02 0.641E+02 0.282E+02 -.401E+02 -.649E+01 -.707E+00 0.155E+01 -.948E-04 0.189E-05 0.564E-05
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-.361E+02 -.576E+02 0.872E+02 0.393E+02 0.640E+02 -.913E+02 -.318E+01 -.625E+01 0.424E+01 -.569E-04 -.104E-03 0.404E-04
0.589E+01 -.166E+02 -.858E+02 -.551E+01 0.167E+02 0.910E+02 -.249E+00 -.268E+00 -.538E+01 -.161E-04 0.198E-04 0.678E-05
0.332E+02 0.345E+02 -.885E+01 -.357E+02 -.395E+02 0.764E+01 0.154E+01 0.493E+01 0.162E+01 -.276E-04 0.181E-04 -.145E-04
0.492E+02 -.568E+02 -.476E+01 -.528E+02 0.607E+02 0.292E+01 0.324E+01 -.394E+01 0.190E+01 -.115E-04 0.264E-05 -.659E-05
0.115E+02 -.819E+02 0.141E+02 -.116E+02 0.867E+02 -.162E+02 0.209E+00 -.488E+01 0.210E+01 -.368E-05 -.620E-04 0.239E-04
0.417E+01 -.366E+02 -.729E+02 -.395E+01 0.372E+02 0.781E+02 -.191E+00 -.619E+00 -.530E+01 -.458E-05 -.235E-04 -.169E-05
0.620E+02 -.155E+02 0.446E+00 -.666E+02 0.132E+02 -.155E+01 0.476E+01 0.224E+01 0.109E+01 0.209E-04 -.137E-04 0.120E-04
-.340E+02 -.877E+02 0.892E+02 0.359E+02 0.940E+02 -.945E+02 -.191E+01 -.621E+01 0.524E+01 -.728E-05 -.373E-04 -.169E-04
-.358E+02 -.876E+02 -.750E+02 0.360E+02 0.934E+02 0.811E+02 -.157E+00 -.569E+01 -.610E+01 -.162E-04 -.502E-05 0.455E-04
-.467E+02 0.149E+02 0.526E+02 0.473E+02 -.151E+02 -.554E+02 -.636E+00 0.146E+00 0.294E+01 0.128E-04 -.279E-05 -.123E-04
-.727E+02 0.274E+02 -.188E+02 0.751E+02 -.284E+02 0.205E+02 -.244E+01 0.841E+00 -.172E+01 0.172E-04 -.282E-04 -.159E-04
0.354E+02 0.460E+02 0.608E+00 -.379E+02 -.473E+02 0.336E+00 0.259E+01 0.133E+01 -.972E+00 -.250E-04 0.584E-05 0.931E-05
0.480E+01 0.175E+01 0.536E+02 -.534E+01 0.950E-02 -.561E+02 0.539E+00 -.178E+01 0.247E+01 -.512E-05 0.248E-04 0.140E-05
0.327E+02 -.187E+01 -.303E+02 -.349E+02 0.382E+01 0.305E+02 0.230E+01 -.200E+01 -.303E+00 -.119E-04 0.746E-05 -.183E-04
0.164E+02 0.586E+02 -.253E+02 -.175E+02 -.614E+02 0.256E+02 0.112E+01 0.284E+01 -.360E+00 -.360E-06 -.437E-05 -.241E-04
-.274E+02 -.581E+02 -.575E+02 0.287E+02 0.660E+02 0.596E+02 -.107E+01 -.727E+01 -.188E+01 0.514E-05 0.266E-04 -.259E-05
-.778E+02 0.589E+02 -.467E+02 0.842E+02 -.637E+02 0.485E+02 -.590E+01 0.439E+01 -.169E+01 0.287E-04 -.159E-04 -.188E-04
-.714E+02 0.120E+02 0.645E+02 0.764E+02 -.105E+02 -.690E+02 -.513E+01 -.151E+01 0.464E+01 0.437E-04 0.411E-04 -.167E-04
-.361E+02 0.837E+02 -.316E+02 0.379E+02 -.889E+02 0.357E+02 -.196E+01 0.533E+01 -.415E+01 0.120E-04 -.843E-05 0.445E-04
-----------------------------------------------------------------------------------------------
0.306E+02 -.507E+02 -.360E+02 -.270E-12 0.128E-12 0.711E-14 -.306E+02 0.507E+02 0.360E+02 -.459E-04 -.241E-03 -.145E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.59969 10.52285 5.00767 -0.020098 -0.010467 0.005055
8.16680 7.91015 4.29100 0.005078 0.027466 0.017351
4.26361 9.09737 3.53361 -0.038500 -0.035574 -0.013508
19.46124 12.83920 7.18084 -0.055113 0.257780 -0.076706
16.72506 11.66352 7.62623 -0.035307 0.013047 -0.350841
17.71126 15.52930 7.17014 0.097067 -0.056244 -0.014180
8.20759 9.77733 4.38105 -0.066306 -0.040807 -0.060147
5.20355 10.69260 3.79948 -0.007769 -0.019153 0.073973
10.92301 10.75658 5.51091 -0.603635 -0.110450 -0.101490
13.41146 9.40131 5.25499 0.205068 0.851913 0.618335
11.36932 8.39851 7.39858 -0.253031 -0.400076 0.051421
18.24514 11.57516 6.58884 0.240563 -0.083109 0.361149
19.18389 14.55638 6.48832 0.194124 0.124644 0.101302
18.95516 8.45697 6.41314 0.032571 -0.165043 -0.229305
16.98152 6.44026 5.34683 -0.249296 0.008953 -0.104494
16.83715 7.34811 8.28555 0.058086 0.021867 -0.129816
8.59170 10.40456 2.89779 -0.046855 0.005687 0.026334
9.36357 10.23108 5.46406 -0.084194 0.060771 0.124807
5.93657 11.22883 2.39496 -0.088264 0.097389 -0.187494
4.14033 11.90093 4.22439 -0.176770 0.038637 0.041523
17.83431 11.74058 5.00974 -0.159608 -0.079631 -0.432071
18.75919 10.03206 6.82336 0.185422 -0.110492 0.017142
19.00828 14.32403 4.83849 0.073461 -0.070488 0.060874
20.58565 15.44861 6.70011 -0.210447 -0.032979 -0.145293
11.89498 9.42972 6.09183 -0.050476 0.041917 -0.259790
10.51146 9.16173 8.69431 0.113281 0.094166 -0.102503
13.61926 11.16822 4.98963 0.804924 -0.567090 1.606168
17.56543 7.42480 6.66610 0.161075 0.358018 0.467911
17.91853 7.73080 9.56949 -0.729561 -0.374706 -0.440814
18.00746 5.17961 4.76870 0.346692 -0.224059 0.000616
6.26078 9.95048 5.88806 -0.017970 0.004190 -0.001074
6.85307 11.53549 5.37022 -0.019639 -0.015953 -0.019432
7.83925 10.84329 2.44723 0.021415 -0.024374 0.013450
8.00936 7.44613 5.27634 -0.004081 0.020010 -0.002918
9.11884 7.52936 3.88971 -0.013634 0.014210 0.000744
7.36474 7.57354 3.61702 -0.005349 -0.032878 -0.011462
3.46762 9.22242 2.78384 -0.011223 -0.014090 -0.011737
3.79557 8.74891 4.46844 0.002235 0.008235 -0.009433
4.93021 8.29462 3.18378 0.002330 0.012431 -0.006176
5.37373 11.67606 1.73844 0.093254 -0.071295 0.108580
3.28848 11.64107 4.61063 0.074475 0.024992 -0.034945
11.40062 11.15144 4.16450 -0.333340 -0.010748 -0.053182
10.95188 11.93131 6.44773 0.063756 -0.113515 -0.045664
14.35241 8.66348 6.17589 0.064947 0.168530 -0.172118
13.56934 8.78373 3.90991 -0.241844 -0.077497 -0.102144
10.41927 7.37861 6.82931 0.124593 0.107577 0.174542
12.58072 7.73354 7.98337 -0.099952 0.115942 -0.107405
9.57177 9.51117 8.52259 -0.081702 -0.039186 -0.051821
10.98775 9.78890 9.34102 0.076721 -0.070915 -0.032406
14.62890 11.28055 4.77507 -0.401463 0.725100 0.134157
13.35088 11.68523 5.90293 1.039082 -0.780024 -1.640990
19.19707 12.85017 8.25279 0.427104 0.127457 0.097885
20.52311 12.56484 7.04253 -0.168411 0.085756 0.070643
18.22563 12.49103 4.52399 0.003389 0.130420 0.096785
16.79160 11.71516 8.72291 0.135852 -0.131403 -0.195706
16.40353 10.66796 7.29000 -0.988952 -0.038010 0.411763
16.06976 12.45347 7.24547 -0.328030 -0.081012 0.064554
17.68270 16.54171 6.72767 0.063110 -0.113126 0.011506
17.76605 15.65262 8.26477 0.025962 -0.029663 -0.039100
16.74049 15.05773 6.94342 0.129287 -0.058426 -0.009168
19.23170 15.06049 4.25032 0.007824 0.084802 -0.028007
20.57574 16.10194 7.41369 0.034342 0.114521 0.052829
19.26937 8.35609 4.94491 0.011262 -0.028958 0.141700
20.12424 8.03513 7.23157 0.020317 -0.153836 -0.014508
15.72446 5.79514 5.84386 0.087343 0.062834 -0.028022
16.73271 7.30186 4.15388 -0.003221 -0.025513 0.025066
15.72526 8.34071 8.42504 0.067428 -0.052978 -0.066379
16.31132 5.95865 8.44967 0.055136 0.041397 0.005606
18.07013 8.69035 9.80881 0.165124 0.643602 0.219745
18.70919 7.15434 9.78403 0.540497 -0.312516 0.152229
18.75727 5.40259 4.11103 -0.144466 -0.006817 0.088275
18.30164 4.41361 5.38057 -0.115694 0.168841 -0.111773
-----------------------------------------------------------------------------------
total drift: -0.021208 -0.016237 -0.000404
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -382.4537011730 eV
energy without entropy= -382.5067926848 energy(sigma->0) = -382.47139834
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.496 0.013 2.181
2 0.672 1.504 0.017 2.193
3 0.672 1.505 0.017 2.193
4 0.672 1.497 0.013 2.182
5 0.672 1.520 0.017 2.210
6 0.670 1.495 0.017 2.182
7 0.668 0.964 0.336 1.967
8 0.673 0.964 0.322 1.959
9 0.681 0.968 0.272 1.921
10 0.684 0.969 0.221 1.874
11 0.677 0.975 0.234 1.885
12 0.670 0.985 0.357 2.012
13 0.671 0.946 0.310 1.927
14 0.672 0.959 0.273 1.905
15 0.678 0.982 0.239 1.899
16 0.678 0.972 0.231 1.882
17 1.244 2.948 0.010 4.202
18 1.237 2.974 0.005 4.217
19 1.242 2.952 0.010 4.204
20 1.245 2.944 0.010 4.200
21 1.241 2.961 0.010 4.212
22 1.234 2.984 0.004 4.222
23 1.242 2.953 0.010 4.205
24 1.246 2.941 0.011 4.197
25 0.973 2.207 0.006 3.187
26 0.965 2.228 0.014 3.207
27 0.985 2.142 0.014 3.142
28 0.975 2.186 0.006 3.166
29 0.960 2.260 0.014 3.234
30 0.965 2.226 0.014 3.205
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 0.153 0.006 0.000 0.159
41 0.154 0.006 0.000 0.161
42 0.151 0.001 0.000 0.152
43 0.151 0.001 0.000 0.152
44 0.150 0.001 0.000 0.150
45 0.151 0.001 0.000 0.152
46 0.151 0.001 0.000 0.151
47 0.150 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 0.156 0.004 0.000 0.160
51 0.147 0.003 0.000 0.150
52 0.159 0.002 0.000 0.162
53 0.158 0.002 0.000 0.160
54 0.149 0.006 0.000 0.156
55 0.161 0.002 0.000 0.163
56 0.162 0.002 0.000 0.164
57 0.163 0.002 0.000 0.165
58 0.160 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 0.161
62 0.156 0.006 0.000 0.162
63 0.151 0.001 0.000 0.152
64 0.153 0.001 0.000 0.153
65 0.151 0.001 0.000 0.151
66 0.151 0.001 0.000 0.152
67 0.151 0.001 0.000 0.152
68 0.151 0.001 0.000 0.152
69 0.165 0.004 0.000 0.170
70 0.165 0.004 0.000 0.170
71 0.160 0.004 0.000 0.164
72 0.160 0.004 0.000 0.164
--------------------------------------------------
tot 33.11 55.72 3.03 91.86
total amount of memory used by VASP MPI-rank0 563006. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7974. 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): 693.622
User time (sec): 624.023
System time (sec): 69.599
Elapsed time (sec): 695.283
Maximum memory used (kb): 1305492.
Average memory used (kb): N/A
Minor page faults: 389774
Major page faults: 0
Voluntary context switches: 12119