iterations/neb0_image07_iter44_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 07:24:27
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 1.10 8 1.86 7 1.88
2 0.272 0.396 0.286- 34 1.10 36 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 0.648 0.643 0.478- 53 1.10 52 1.11 12 1.80 13 1.86
5 0.560 0.587 0.512- 55 1.11 57 1.15 56 1.19 12 1.83
6 0.590 0.777 0.478- 60 1.10 59 1.10 58 1.10 13 1.89
7 0.274 0.489 0.292- 18 1.65 17 1.65 2 1.87 1 1.88
8 0.174 0.535 0.253- 20 1.66 19 1.67 1 1.86 3 1.87
9 0.365 0.538 0.367- 42 1.48 43 1.50 18 1.65 25 1.75
10 0.446 0.469 0.350- 45 1.48 44 1.55 25 1.73 27 1.89
11 0.379 0.420 0.495- 47 1.50 46 1.50 26 1.73 25 1.75
12 0.609 0.580 0.440- 22 1.64 21 1.69 4 1.80 5 1.83
13 0.639 0.728 0.432- 24 1.66 23 1.68 4 1.86 6 1.89
14 0.631 0.423 0.428- 64 1.48 63 1.51 22 1.64 28 1.74
15 0.566 0.322 0.357- 65 1.49 66 1.49 28 1.73 30 1.74
16 0.561 0.368 0.553- 67 1.49 68 1.50 29 1.69 28 1.79
17 0.286 0.520 0.194- 33 0.98 7 1.65
18 0.313 0.511 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 0.332- 54 0.99 12 1.69
22 0.624 0.501 0.454- 14 1.64 12 1.64
23 0.633 0.716 0.322- 61 0.97 13 1.68
24 0.686 0.771 0.447- 62 0.97 13 1.66
25 0.397 0.472 0.408- 10 1.73 11 1.75 9 1.75
26 0.350 0.458 0.580- 48 1.02 49 1.02 11 1.73
27 0.449 0.561 0.328- 51 1.06 50 1.24 10 1.89
28 0.585 0.371 0.444- 15 1.73 14 1.74 16 1.79
29 0.597 0.386 0.637- 69 1.02 70 1.02 16 1.69
30 0.600 0.258 0.317- 72 1.01 71 1.02 15 1.74
31 0.209 0.497 0.393- 1 1.10
32 0.228 0.577 0.358- 1 1.10
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 0.246 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 0.381 0.558 0.278- 9 1.48
43 0.365 0.597 0.430- 9 1.50
44 0.479 0.431 0.414- 10 1.55
45 0.454 0.441 0.260- 10 1.48
46 0.348 0.370 0.454- 11 1.50
47 0.420 0.387 0.532- 11 1.50
48 0.319 0.476 0.568- 26 1.02
49 0.366 0.490 0.623- 26 1.02
50 0.490 0.562 0.319- 27 1.24
51 0.442 0.583 0.391- 27 1.06
52 0.638 0.642 0.550- 4 1.11
53 0.682 0.626 0.468- 4 1.10
54 0.608 0.625 0.301- 21 0.99
55 0.558 0.584 0.586- 5 1.11
56 0.554 0.531 0.485- 5 1.19
57 0.536 0.625 0.481- 5 1.15
58 0.589 0.827 0.448- 6 1.10
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 0.284- 23 0.97
62 0.686 0.804 0.494- 24 0.97
63 0.642 0.418 0.330- 14 1.51
64 0.671 0.403 0.482- 14 1.48
65 0.524 0.290 0.390- 15 1.49
66 0.558 0.365 0.277- 15 1.49
67 0.524 0.417 0.562- 16 1.49
68 0.544 0.298 0.563- 16 1.50
69 0.602 0.435 0.654- 29 1.02
70 0.624 0.357 0.652- 29 1.02
71 0.625 0.270 0.274- 30 1.02
72 0.610 0.221 0.359- 30 1.01
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)
0.220136300 0.526167840 0.334045050
0.272301240 0.395647170 0.286086930
0.142144840 0.454827580 0.235679120
0.647792170 0.642672080 0.478235540
0.560461960 0.586930530 0.511928050
0.590165320 0.776697260 0.478120410
0.273736650 0.488908290 0.292241840
0.173570050 0.534596020 0.253305700
0.364660560 0.538409070 0.367476950
0.446290820 0.468587990 0.350369740
0.378950030 0.419708540 0.494665220
0.609445150 0.579615980 0.439805970
0.638869270 0.727960270 0.432434850
0.631446130 0.422621500 0.427719240
0.566157560 0.321856120 0.356787950
0.561088430 0.367713210 0.552716620
0.286424840 0.520264710 0.193503530
0.312860830 0.511130140 0.363803870
0.197994410 0.561446920 0.159637690
0.138146770 0.594878710 0.281665770
0.594025820 0.586697580 0.331748640
0.623937700 0.501174240 0.454336890
0.633363620 0.715759710 0.322386330
0.685730900 0.770913140 0.447441020
0.396527060 0.471950990 0.408232010
0.350262940 0.458250040 0.580254450
0.448524800 0.561463660 0.328138360
0.585385940 0.370913370 0.443995180
0.596801860 0.386430010 0.636591350
0.600390880 0.258354520 0.317414890
0.208733500 0.497456770 0.392553380
0.228471460 0.576838570 0.358111010
0.261377760 0.542185790 0.163289840
0.267049690 0.372279300 0.351571910
0.303981110 0.376397120 0.259390890
0.245529820 0.378794150 0.241220830
0.115606600 0.461156120 0.185640100
0.126524210 0.437372410 0.298019710
0.164399370 0.414724860 0.212316370
0.179189890 0.583753980 0.115912820
0.109690290 0.582173560 0.307321360
0.380871000 0.557736120 0.278215550
0.365029570 0.596756320 0.429976700
0.478644580 0.431292990 0.414153520
0.453788250 0.441453170 0.260052930
0.347744180 0.369795740 0.454251330
0.419601190 0.386679910 0.532003530
0.319032630 0.475526260 0.567881400
0.366376670 0.489539700 0.622843330
0.489501150 0.562326900 0.319337900
0.442277560 0.582774100 0.391457730
0.638084170 0.641660060 0.549702080
0.682263560 0.626371270 0.467943690
0.608150030 0.624883970 0.300524580
0.557968810 0.584047800 0.585656780
0.554496210 0.531382800 0.485423360
0.535978710 0.624654090 0.481108190
0.589338430 0.827186330 0.448456820
0.592076050 0.782692710 0.551077810
0.557869150 0.753129850 0.462983840
0.641082270 0.752883600 0.283872850
0.685666500 0.804347710 0.493867790
0.642228260 0.418274670 0.329642180
0.670563170 0.402698240 0.482090090
0.524295270 0.290029280 0.389526660
0.557749970 0.365052820 0.277208150
0.524054050 0.417184260 0.561958210
0.543615050 0.297833720 0.563446040
0.602275340 0.434887560 0.653859180
0.623674720 0.357440210 0.652345900
0.625200360 0.270211180 0.274157330
0.610032380 0.220889760 0.358665200
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)
0.22013630 0.52616784 0.33404505
0.27230124 0.39564717 0.28608693
0.14214484 0.45482758 0.23567912
0.64779217 0.64267208 0.47823554
0.56046196 0.58693053 0.51192805
0.59016532 0.77669726 0.47812041
0.27373665 0.48890829 0.29224184
0.17357005 0.53459602 0.25330570
0.36466056 0.53840907 0.36747695
0.44629082 0.46858799 0.35036974
0.37895003 0.41970854 0.49466522
0.60944515 0.57961598 0.43980597
0.63886927 0.72796027 0.43243485
0.63144613 0.42262150 0.42771924
0.56615756 0.32185612 0.35678795
0.56108843 0.36771321 0.55271662
0.28642484 0.52026471 0.19350353
0.31286083 0.51113014 0.36380387
0.19799441 0.56144692 0.15963769
0.13814677 0.59487871 0.28166577
0.59402582 0.58669758 0.33174864
0.62393770 0.50117424 0.45433689
0.63336362 0.71575971 0.32238633
0.68573090 0.77091314 0.44744102
0.39652706 0.47195099 0.40823201
0.35026294 0.45825004 0.58025445
0.44852480 0.56146366 0.32813836
0.58538594 0.37091337 0.44399518
0.59680186 0.38643001 0.63659135
0.60039088 0.25835452 0.31741489
0.20873350 0.49745677 0.39255338
0.22847146 0.57683857 0.35811101
0.26137776 0.54218579 0.16328984
0.26704969 0.37227930 0.35157191
0.30398111 0.37639712 0.25939089
0.24552982 0.37879415 0.24122083
0.11560660 0.46115612 0.18564010
0.12652421 0.43737241 0.29801971
0.16439937 0.41472486 0.21231637
0.17918989 0.58375398 0.11591282
0.10969029 0.58217356 0.30732136
0.38087100 0.55773612 0.27821555
0.36502957 0.59675632 0.42997670
0.47864458 0.43129299 0.41415352
0.45378825 0.44145317 0.26005293
0.34774418 0.36979574 0.45425133
0.41960119 0.38667991 0.53200353
0.31903263 0.47552626 0.56788140
0.36637667 0.48953970 0.62284333
0.48950115 0.56232690 0.31933790
0.44227756 0.58277410 0.39145773
0.63808417 0.64166006 0.54970208
0.68226356 0.62637127 0.46794369
0.60815003 0.62488397 0.30052458
0.55796881 0.58404780 0.58565678
0.55449621 0.53138280 0.48542336
0.53597871 0.62465409 0.48110819
0.58933843 0.82718633 0.44845682
0.59207605 0.78269271 0.55107781
0.55786915 0.75312985 0.46298384
0.64108227 0.75288360 0.28387285
0.68566650 0.80434771 0.49386779
0.64222826 0.41827467 0.32964218
0.67056317 0.40269824 0.48209009
0.52429527 0.29002928 0.38952666
0.55774997 0.36505282 0.27720815
0.52405405 0.41718426 0.56195821
0.54361505 0.29783372 0.56344604
0.60227534 0.43488756 0.65385918
0.62367472 0.35744021 0.65234590
0.62520036 0.27021118 0.27415733
0.61003238 0.22088976 0.35866520
position of ions in cartesian coordinates (Angst):
6.60408900 10.52335680 5.01067575
8.16903720 7.91294340 4.29130395
4.26434520 9.09655160 3.53518680
19.43376510 12.85344160 7.17353310
16.81385880 11.73861060 7.67892075
17.70495960 15.53394520 7.17180615
8.21209950 9.77816580 4.38362760
5.20710150 10.69192040 3.79958550
10.93981680 10.76818140 5.51215425
13.38872460 9.37175980 5.25554610
11.36850090 8.39417080 7.41997830
18.28335450 11.59231960 6.59708955
19.16607810 14.55920540 6.48652275
18.94338390 8.45243000 6.41578860
16.98472680 6.43712240 5.35181925
16.83265290 7.35426420 8.29074930
8.59274520 10.40529420 2.90255295
9.38582490 10.22260280 5.45705805
5.93983230 11.22893840 2.39456535
4.14440310 11.89757420 4.22498655
17.82077460 11.73395160 4.97622960
18.71813100 10.02348480 6.81505335
19.00090860 14.31519420 4.83579495
20.57192700 15.41826280 6.71161530
11.89581180 9.43901980 6.12348015
10.50788820 9.16500080 8.70381675
13.45574400 11.22927320 4.92207540
17.56157820 7.41826740 6.65992770
17.90405580 7.72860020 9.54887025
18.01172640 5.16709040 4.76122335
6.26200500 9.94913540 5.88830070
6.85414380 11.53677140 5.37166515
7.84133280 10.84371580 2.44934760
8.01149070 7.44558600 5.27357865
9.11943330 7.52794240 3.89086335
7.36589460 7.57588300 3.61831245
3.46819800 9.22312240 2.78460150
3.79572630 8.74744820 4.47029565
4.93198110 8.29449720 3.18474555
5.37569670 11.67507960 1.73869230
3.29070870 11.64347120 4.60982040
11.42613000 11.15472240 4.17323325
10.95088710 11.93512640 6.44965050
14.35933740 8.62585980 6.21230280
13.61364750 8.82906340 3.90079395
10.43232540 7.39591480 6.81376995
12.58803570 7.73359820 7.98005295
9.57097890 9.51052520 8.51822100
10.99130010 9.79079400 9.34264995
14.68503450 11.24653800 4.79006850
13.26832680 11.65548200 5.87186595
19.14252510 12.83320120 8.24553120
20.46790680 12.52742540 7.01915535
18.24450090 12.49767940 4.50786870
16.73906430 11.68095600 8.78485170
16.63488630 10.62765600 7.28135040
16.07936130 12.49308180 7.21662285
17.68015290 16.54372660 6.72685230
17.76228150 15.65385420 8.26616715
16.73607450 15.06259700 6.94475760
19.23246810 15.05767200 4.25809275
20.56999500 16.08695420 7.40801685
19.26684780 8.36549340 4.94463270
20.11689510 8.05396480 7.23135135
15.72885810 5.80058560 5.84289990
16.73249910 7.30105640 4.15812225
15.72162150 8.34368520 8.42937315
16.30845150 5.95667440 8.45169060
18.06826020 8.69775120 9.80788770
18.71024160 7.14880420 9.78518850
18.75601080 5.40422360 4.11235995
18.30097140 4.41779520 5.37997800
--------------------------------------------------------------------------------------------------------
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 563002. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7970. 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 2385
Maximum index for augmentation-charges 1425 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.085
Maximum number of real-space cells 2x 3x 4
Maximum number of reciprocal cells 4x 3x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 330
total energy-change (2. order) : 0.1440933E+04 (-0.4419671E+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 = 15011.63018557
-Hartree energ DENC = -20538.97086492
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.81427296
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02184167
eigenvalues EBANDS = -1101.41240263
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1440.93298483 eV
energy without entropy = 1440.91114316 energy(sigma->0) = 1440.92570428
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 408
total energy-change (2. order) :-0.1203741E+04 (-0.1129126E+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 = 15011.63018557
-Hartree energ DENC = -20538.97086492
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.81427296
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03633562
eigenvalues EBANDS = -2305.16811300
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 237.19176841 eV
energy without entropy = 237.15543279 energy(sigma->0) = 237.17965653
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) :-0.6001615E+03 (-0.5960700E+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 = 15011.63018557
-Hartree energ DENC = -20538.97086492
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.81427296
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03663482
eigenvalues EBANDS = -2905.32988591
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -362.96970530 eV
energy without entropy = -363.00634012 energy(sigma->0) = -362.98191690
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.6678735E+02 (-0.6654051E+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 = 15011.63018557
-Hartree energ DENC = -20538.97086492
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.81427296
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01211321
eigenvalues EBANDS = -2972.09271903
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -429.75706002 eV
energy without entropy = -429.76917323 energy(sigma->0) = -429.76109776
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1467386E+01 (-0.1464034E+01)
number of electron 184.0000064 magnetization
augmentation part 8.2138334 magnetization
Broyden mixing:
rms(total) = 0.42349E+01 rms(broyden)= 0.42325E+01
rms(prec ) = 0.43942E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15011.63018557
-Hartree energ DENC = -20538.97086492
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.81427296
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01213415
eigenvalues EBANDS = -2973.56012610
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -431.22444616 eV
energy without entropy = -431.23658031 energy(sigma->0) = -431.22849088
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4503272E+02 (-0.1478596E+02)
number of electron 184.0000051 magnetization
augmentation part 6.2950067 magnetization
Broyden mixing:
rms(total) = 0.20686E+01 rms(broyden)= 0.20678E+01
rms(prec ) = 0.21063E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1412
1.1412
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15011.63018557
-Hartree energ DENC = -20963.95810664
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.76139004
PAW double counting = 10091.37132664 -9945.80072692
entropy T*S EENTRO = 0.04788589
eigenvalues EBANDS = -2523.48538235
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -386.19172218 eV
energy without entropy = -386.23960807 energy(sigma->0) = -386.20768414
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3335435E+01 (-0.1222997E+01)
number of electron 184.0000049 magnetization
augmentation part 6.0305669 magnetization
Broyden mixing:
rms(total) = 0.10339E+01 rms(broyden)= 0.10337E+01
rms(prec ) = 0.10592E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2831
1.2831 1.2831
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15011.63018557
-Hartree energ DENC = -21101.58627244
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 456.54618740
PAW double counting = 14879.56416494 -14734.63680383
entropy T*S EENTRO = 0.02128362
eigenvalues EBANDS = -2389.63673802
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.85628717 eV
energy without entropy = -382.87757079 energy(sigma->0) = -382.86338171
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1485392E+01 (-0.1947136E+00)
number of electron 184.0000051 magnetization
augmentation part 6.1181481 magnetization
Broyden mixing:
rms(total) = 0.43033E+00 rms(broyden)= 0.43027E+00
rms(prec ) = 0.45008E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4542
2.2378 1.0623 1.0623
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15011.63018557
-Hartree energ DENC = -21176.86028061
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 460.57601963
PAW double counting = 17119.78698661 -16975.06640487
entropy T*S EENTRO = 0.04865947
eigenvalues EBANDS = -2316.72776689
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.37089550 eV
energy without entropy = -381.41955496 energy(sigma->0) = -381.38711532
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.5201344E+00 (-0.1414475E+00)
number of electron 184.0000051 magnetization
augmentation part 6.0965505 magnetization
Broyden mixing:
rms(total) = 0.11239E+00 rms(broyden)= 0.11225E+00
rms(prec ) = 0.13221E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3227
2.3155 1.0534 1.0534 0.8685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15011.63018557
-Hartree energ DENC = -21258.26300127
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 464.52524863
PAW double counting = 18738.68812783 -18594.23915081
entropy T*S EENTRO = 0.02960666
eigenvalues EBANDS = -2238.46348332
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.85076113 eV
energy without entropy = -380.88036779 energy(sigma->0) = -380.86063002
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.7096030E-01 (-0.1937355E-01)
number of electron 184.0000050 magnetization
augmentation part 6.0813270 magnetization
Broyden mixing:
rms(total) = 0.88224E-01 rms(broyden)= 0.88141E-01
rms(prec ) = 0.10492E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2081
2.2990 1.1847 0.8718 0.8424 0.8424
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15011.63018557
-Hartree energ DENC = -21279.60926089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.17182672
PAW double counting = 18866.69867878 -18722.23507013
entropy T*S EENTRO = 0.03794434
eigenvalues EBANDS = -2217.71581081
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.77980083 eV
energy without entropy = -380.81774517 energy(sigma->0) = -380.79244894
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.2644494E-01 (-0.9306018E-02)
number of electron 184.0000050 magnetization
augmentation part 6.0807491 magnetization
Broyden mixing:
rms(total) = 0.76008E-01 rms(broyden)= 0.75921E-01
rms(prec ) = 0.91719E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2351
2.1547 1.6967 1.1204 1.1204 0.8790 0.4394
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15011.63018557
-Hartree energ DENC = -21289.50150242
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.34230585
PAW double counting = 18860.79163202 -18716.28927093
entropy T*S EENTRO = 0.04304218
eigenvalues EBANDS = -2208.01145375
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.75335589 eV
energy without entropy = -380.79639807 energy(sigma->0) = -380.76770328
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.2471170E-01 (-0.7355067E-02)
number of electron 184.0000050 magnetization
augmentation part 6.0790785 magnetization
Broyden mixing:
rms(total) = 0.10031E+00 rms(broyden)= 0.10012E+00
rms(prec ) = 0.11442E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1661
2.0865 2.0865 1.0655 1.0655 0.7371 0.7371 0.3843
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15011.63018557
-Hartree energ DENC = -21307.43579700
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.61005635
PAW double counting = 18831.79666731 -18687.22433318
entropy T*S EENTRO = 0.04452355
eigenvalues EBANDS = -2190.39165238
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.72864419 eV
energy without entropy = -380.77316774 energy(sigma->0) = -380.74348537
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.1527132E-01 (-0.2256650E-01)
number of electron 184.0000050 magnetization
augmentation part 6.0816547 magnetization
Broyden mixing:
rms(total) = 0.40366E-01 rms(broyden)= 0.40013E-01
rms(prec ) = 0.53840E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2063
2.4887 2.4887 1.0807 1.0807 0.8742 0.6189 0.6189 0.3999
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15011.63018557
-Hartree energ DENC = -21315.12552228
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.73775599
PAW double counting = 18824.10075783 -18679.51412833
entropy T*S EENTRO = 0.04714182
eigenvalues EBANDS = -2182.83126906
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.71337287 eV
energy without entropy = -380.76051469 energy(sigma->0) = -380.72908681
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.1020268E-01 (-0.1850637E-02)
number of electron 184.0000050 magnetization
augmentation part 6.0761426 magnetization
Broyden mixing:
rms(total) = 0.39103E-01 rms(broyden)= 0.39015E-01
rms(prec ) = 0.48117E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2358
2.8013 2.5633 1.1177 1.1177 0.8941 0.8941 0.9148 0.4492 0.3700
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15011.63018557
-Hartree energ DENC = -21332.60032056
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.03268938
PAW double counting = 18819.35829732 -18674.73988564
entropy T*S EENTRO = 0.04262805
eigenvalues EBANDS = -2165.66846989
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.70317019 eV
energy without entropy = -380.74579823 energy(sigma->0) = -380.71737954
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1225332E-02 (-0.1208957E-02)
number of electron 184.0000050 magnetization
augmentation part 6.0744944 magnetization
Broyden mixing:
rms(total) = 0.21233E-01 rms(broyden)= 0.21218E-01
rms(prec ) = 0.27939E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2663
3.2034 2.5377 1.2167 1.2167 1.0091 1.0091 0.9645 0.6222 0.5140 0.3697
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15011.63018557
-Hartree energ DENC = -21344.49141036
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.18610883
PAW double counting = 18809.61822685 -18664.98703881
entropy T*S EENTRO = 0.04156834
eigenvalues EBANDS = -2153.94374154
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.70439552 eV
energy without entropy = -380.74596386 energy(sigma->0) = -380.71825163
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1022157E-01 (-0.4243289E-03)
number of electron 184.0000050 magnetization
augmentation part 6.0743153 magnetization
Broyden mixing:
rms(total) = 0.15027E-01 rms(broyden)= 0.15020E-01
rms(prec ) = 0.19542E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4376
4.2949 2.5286 2.2381 1.1729 1.1729 0.9701 0.9701 0.9307 0.6716 0.4961
0.3678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15011.63018557
-Hartree energ DENC = -21355.11935027
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.25556259
PAW double counting = 18783.35949639 -18638.71507817
entropy T*S EENTRO = 0.04086542
eigenvalues EBANDS = -2143.40800421
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.71461709 eV
energy without entropy = -380.75548250 energy(sigma->0) = -380.72823889
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1359284E-01 (-0.7892225E-03)
number of electron 184.0000050 magnetization
augmentation part 6.0751265 magnetization
Broyden mixing:
rms(total) = 0.17046E-01 rms(broyden)= 0.16979E-01
rms(prec ) = 0.19347E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4483
4.7560 2.5251 2.2027 1.2484 1.2484 1.0032 1.0032 0.9812 0.7761 0.7761
0.4919 0.3672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15011.63018557
-Hartree energ DENC = -21366.25906811
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.33220480
PAW double counting = 18771.64841401 -18627.00079045
entropy T*S EENTRO = 0.04142050
eigenvalues EBANDS = -2132.36228183
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.72820993 eV
energy without entropy = -380.76963043 energy(sigma->0) = -380.74201676
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.6668639E-02 (-0.1932038E-03)
number of electron 184.0000050 magnetization
augmentation part 6.0744038 magnetization
Broyden mixing:
rms(total) = 0.71345E-02 rms(broyden)= 0.71071E-02
rms(prec ) = 0.83111E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4452
5.3023 2.4682 2.4682 1.2273 1.2273 1.0538 1.0538 0.9480 0.8114 0.8114
0.3671 0.5068 0.5423
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15011.63018557
-Hartree energ DENC = -21368.89340577
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.34411301
PAW double counting = 18772.68086602 -18628.03343687
entropy T*S EENTRO = 0.04085180
eigenvalues EBANDS = -2129.74575792
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.73487857 eV
energy without entropy = -380.77573037 energy(sigma->0) = -380.74849584
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.4488621E-02 (-0.3383062E-04)
number of electron 184.0000050 magnetization
augmentation part 6.0741483 magnetization
Broyden mixing:
rms(total) = 0.59141E-02 rms(broyden)= 0.59127E-02
rms(prec ) = 0.69018E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5395
5.9745 2.7945 2.4699 1.5021 1.5021 1.1914 0.9351 0.9351 0.9795 0.9795
0.7138 0.7138 0.4942 0.3671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15011.63018557
-Hartree energ DENC = -21370.42386778
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.34917571
PAW double counting = 18775.96202909 -18631.31510412
entropy T*S EENTRO = 0.04087373
eigenvalues EBANDS = -2128.22436499
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.73936719 eV
energy without entropy = -380.78024092 energy(sigma->0) = -380.75299177
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.8438944E-02 (-0.7529317E-04)
number of electron 184.0000050 magnetization
augmentation part 6.0741885 magnetization
Broyden mixing:
rms(total) = 0.21640E-02 rms(broyden)= 0.21575E-02
rms(prec ) = 0.28417E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5916
6.7029 3.1499 2.4005 2.0711 1.2482 1.2482 1.0661 1.0661 0.8449 0.8449
0.9267 0.7214 0.7214 0.4944 0.3671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15011.63018557
-Hartree energ DENC = -21371.99784823
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.33960011
PAW double counting = 18783.73584192 -18639.08837667
entropy T*S EENTRO = 0.04062428
eigenvalues EBANDS = -2126.64953871
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.74780613 eV
energy without entropy = -380.78843041 energy(sigma->0) = -380.76134756
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.4091155E-02 (-0.3210949E-04)
number of electron 184.0000050 magnetization
augmentation part 6.0740917 magnetization
Broyden mixing:
rms(total) = 0.40414E-02 rms(broyden)= 0.40352E-02
rms(prec ) = 0.45086E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5723
6.7898 3.1672 2.1794 2.1794 1.3349 1.3349 1.1540 1.1540 0.9119 0.9119
0.8342 0.8342 0.8393 0.6692 0.4947 0.3671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15011.63018557
-Hartree energ DENC = -21372.59217904
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.33305672
PAW double counting = 18786.73664959 -18642.08832486
entropy T*S EENTRO = 0.04041825
eigenvalues EBANDS = -2126.05340911
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.75189729 eV
energy without entropy = -380.79231554 energy(sigma->0) = -380.76537004
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1309415E-02 (-0.7870718E-05)
number of electron 184.0000050 magnetization
augmentation part 6.0740984 magnetization
Broyden mixing:
rms(total) = 0.16510E-02 rms(broyden)= 0.16481E-02
rms(prec ) = 0.19498E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6638
7.3656 3.9047 2.3989 2.3989 1.4612 1.4612 1.1406 1.1406 0.9652 0.9652
0.9018 0.9018 0.9588 0.7675 0.6903 0.4946 0.3671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15011.63018557
-Hartree energ DENC = -21372.72892015
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.33082998
PAW double counting = 18785.94865128 -18641.30021906
entropy T*S EENTRO = 0.04039787
eigenvalues EBANDS = -2125.91583779
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.75320670 eV
energy without entropy = -380.79360457 energy(sigma->0) = -380.76667266
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.2022962E-02 (-0.1052405E-04)
number of electron 184.0000050 magnetization
augmentation part 6.0738776 magnetization
Broyden mixing:
rms(total) = 0.11301E-02 rms(broyden)= 0.11296E-02
rms(prec ) = 0.13050E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6550
7.6432 3.9386 2.4321 2.4321 1.5403 1.5403 1.0844 1.0844 0.9634 0.9634
1.0131 1.0131 0.3671 0.4946 0.9113 0.8440 0.8440 0.6810
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15011.63018557
-Hartree energ DENC = -21373.00901911
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.32875743
PAW double counting = 18787.15191376 -18642.50393040
entropy T*S EENTRO = 0.04041676
eigenvalues EBANDS = -2125.63525927
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.75522967 eV
energy without entropy = -380.79564643 energy(sigma->0) = -380.76870192
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 255
total energy-change (2. order) :-0.5679146E-03 (-0.2061454E-05)
number of electron 184.0000050 magnetization
augmentation part 6.0739399 magnetization
Broyden mixing:
rms(total) = 0.81187E-03 rms(broyden)= 0.80815E-03
rms(prec ) = 0.97570E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7081
8.0476 4.5221 2.4758 2.4758 1.5100 1.5100 1.4154 1.4154 1.1183 1.0103
1.0103 0.9052 0.9052 0.3671 0.4946 0.8663 0.8663 0.8549 0.6824
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15011.63018557
-Hartree energ DENC = -21373.07646169
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.32791346
PAW double counting = 18786.07176167 -18641.42353046
entropy T*S EENTRO = 0.04046032
eigenvalues EBANDS = -2125.56783204
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.75579758 eV
energy without entropy = -380.79625790 energy(sigma->0) = -380.76928435
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.5871169E-03 (-0.2758100E-05)
number of electron 184.0000050 magnetization
augmentation part 6.0740222 magnetization
Broyden mixing:
rms(total) = 0.44219E-03 rms(broyden)= 0.44185E-03
rms(prec ) = 0.54033E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7060
8.2132 4.7517 2.5337 2.5337 1.6047 1.6047 1.2872 1.2872 1.3341 0.9023
0.9023 0.9802 0.9802 1.0065 1.0065 0.3671 0.4946 0.8237 0.8237 0.6836
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15011.63018557
-Hartree energ DENC = -21373.10070596
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.32598760
PAW double counting = 18785.56563075 -18640.91733192
entropy T*S EENTRO = 0.04046998
eigenvalues EBANDS = -2125.54232631
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.75638470 eV
energy without entropy = -380.79685467 energy(sigma->0) = -380.76987469
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.1859330E-03 (-0.5283901E-06)
number of electron 184.0000050 magnetization
augmentation part 6.0739864 magnetization
Broyden mixing:
rms(total) = 0.28518E-03 rms(broyden)= 0.28366E-03
rms(prec ) = 0.35106E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7325
8.3781 4.9501 2.6913 2.6913 1.7110 1.7110 1.4713 1.4713 1.1963 1.1963
1.0600 1.0600 0.8895 0.8895 0.3671 1.0166 0.4946 0.8279 0.8279 0.7952
0.6852
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15011.63018557
-Hartree energ DENC = -21373.12391438
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.32628637
PAW double counting = 18785.59283398 -18640.94465863
entropy T*S EENTRO = 0.04045939
eigenvalues EBANDS = -2125.51946853
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.75657063 eV
energy without entropy = -380.79703002 energy(sigma->0) = -380.77005709
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.1507902E-03 (-0.4703901E-06)
number of electron 184.0000050 magnetization
augmentation part 6.0739699 magnetization
Broyden mixing:
rms(total) = 0.14959E-03 rms(broyden)= 0.14939E-03
rms(prec ) = 0.19778E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7716
8.4760 5.7877 3.1212 2.4321 2.0504 1.6273 1.6273 1.3997 1.3997 1.1139
1.1139 0.3671 0.8889 0.8889 0.9873 0.9873 0.4946 0.9871 0.8635 0.8635
0.8144 0.6841
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15011.63018557
-Hartree energ DENC = -21373.13957640
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.32630978
PAW double counting = 18785.41591233 -18640.76776760
entropy T*S EENTRO = 0.04045253
eigenvalues EBANDS = -2125.50394321
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.75672142 eV
energy without entropy = -380.79717395 energy(sigma->0) = -380.77020560
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.7469558E-04 (-0.2359611E-06)
number of electron 184.0000050 magnetization
augmentation part 6.0739601 magnetization
Broyden mixing:
rms(total) = 0.14895E-03 rms(broyden)= 0.14883E-03
rms(prec ) = 0.18049E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7973
8.6152 5.9267 3.4220 2.4509 2.2648 1.6428 1.6428 1.5084 1.5084 1.2226
1.2226 1.1821 0.9837 0.9837 0.8907 0.8907 0.3671 0.4946 0.8528 0.8528
0.9045 0.8244 0.6840
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15011.63018557
-Hartree energ DENC = -21373.14844158
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.32639404
PAW double counting = 18785.45567041 -18640.80758285
entropy T*S EENTRO = 0.04046035
eigenvalues EBANDS = -2125.49518766
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.75679612 eV
energy without entropy = -380.79725647 energy(sigma->0) = -380.77028290
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.4276573E-04 (-0.1773007E-06)
number of electron 184.0000050 magnetization
augmentation part 6.0739692 magnetization
Broyden mixing:
rms(total) = 0.15411E-03 rms(broyden)= 0.15359E-03
rms(prec ) = 0.17447E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8052
8.6055 6.2517 3.7992 2.4288 2.4288 1.5569 1.5569 1.6229 1.6229 1.1631
1.1631 1.1998 1.1998 0.3671 0.8901 0.8901 0.9864 0.9864 0.4946 0.8716
0.8716 0.6841 0.8422 0.8422
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15011.63018557
-Hartree energ DENC = -21373.15392608
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.32620568
PAW double counting = 18785.27399019 -18640.62582591
entropy T*S EENTRO = 0.04046781
eigenvalues EBANDS = -2125.48964172
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.75683888 eV
energy without entropy = -380.79730669 energy(sigma->0) = -380.77032815
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1931064E-04 (-0.9293376E-07)
number of electron 184.0000050 magnetization
augmentation part 6.0739799 magnetization
Broyden mixing:
rms(total) = 0.82050E-04 rms(broyden)= 0.81937E-04
rms(prec ) = 0.90874E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7914
8.6502 6.4068 3.9274 2.5511 2.5511 1.5792 1.5792 1.4309 1.4309 1.2402
1.2402 1.2963 0.3671 1.0871 1.0871 1.0136 1.0136 0.8904 0.8904 0.4946
0.8652 0.8652 0.6840 0.8213 0.8213
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15011.63018557
-Hartree energ DENC = -21373.15891407
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.32622436
PAW double counting = 18785.34324312 -18640.69507270
entropy T*S EENTRO = 0.04046218
eigenvalues EBANDS = -2125.48469225
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.75685819 eV
energy without entropy = -380.79732037 energy(sigma->0) = -380.77034558
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.6082751E-05 (-0.3665346E-07)
number of electron 184.0000050 magnetization
augmentation part 6.0739799 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15011.63018557
-Hartree energ DENC = -21373.16352571
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.32630767
PAW double counting = 18785.42094825 -18640.77281461
entropy T*S EENTRO = 0.04045994
eigenvalues EBANDS = -2125.48013098
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.75686428 eV
energy without entropy = -380.79732421 energy(sigma->0) = -380.77035092
--------------------------------------------------------------------------------------------------------
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 -57.4576 2 -57.3284 3 -57.9044 4 -57.6909 5 -57.6099
6 -58.0927 7 -92.9150 8 -93.4120 9 -92.8753 10 -93.0307
11 -92.7503 12 -93.1974 13 -93.6860 14 -93.2217 15 -92.7916
16 -92.9786 17 -79.2588 18 -79.4809 19 -80.3670 20 -80.1718
21 -79.5510 22 -79.9369 23 -80.5225 24 -80.3141 25 -71.8753
26 -72.2614 27 -72.2676 28 -72.0421 29 -72.5756 30 -72.2369
31 -41.6095 32 -41.5056 33 -43.3111 34 -41.1285 35 -41.0882
36 -41.1896 37 -41.7026 38 -41.7362 39 -41.6664 40 -44.6557
41 -44.6127 42 -39.5937 43 -39.7847 44 -39.6958 45 -40.1166
46 -39.5543 47 -39.8212 48 -42.9529 49 -42.9682 50 -41.3493
51 -42.4946 52 -41.8993 53 -41.8407 54 -43.4765 55 -41.4578
56 -41.0847 57 -41.0552 58 -41.8459 59 -41.8595 60 -41.7804
61 -44.8621 62 -44.8062 63 -39.8440 64 -39.9483 65 -39.8200
66 -39.7491 67 -39.8686 68 -39.9009 69 -43.2803 70 -43.2391
71 -42.9786 72 -43.0182
E-fermi : -5.1879 XC(G=0): -1.0269 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0975 2.00000
2 -24.9355 2.00000
3 -24.5704 2.00000
4 -24.3796 2.00000
5 -24.2265 2.00000
6 -23.9125 2.00000
7 -23.6350 2.00000
8 -23.3786 2.00000
9 -20.7662 2.00000
10 -20.4843 2.00000
11 -20.4062 2.00000
12 -20.0733 2.00000
13 -19.6338 2.00000
14 -19.0513 2.00000
15 -17.4605 2.00000
16 -17.1522 2.00000
17 -16.9228 2.00000
18 -16.6140 2.00000
19 -16.2696 2.00000
20 -16.1867 2.00000
21 -13.7628 2.00000
22 -13.5118 2.00000
23 -13.4698 2.00000
24 -13.1343 2.00000
25 -12.8934 2.00000
26 -12.7026 2.00000
27 -12.5728 2.00000
28 -12.4359 2.00000
29 -12.2677 2.00000
30 -12.0280 2.00000
31 -11.7365 2.00000
32 -11.6876 2.00000
33 -11.4160 2.00000
34 -11.3874 2.00000
35 -11.3363 2.00000
36 -10.6847 2.00000
37 -10.6403 2.00000
38 -10.4638 2.00000
39 -10.1629 2.00000
40 -10.0891 2.00000
41 -10.0513 2.00000
42 -9.9270 2.00000
43 -9.8738 2.00000
44 -9.8546 2.00000
45 -9.7160 2.00000
46 -9.6594 2.00000
47 -9.5769 2.00000
48 -9.5502 2.00000
49 -9.4862 2.00000
50 -9.3173 2.00000
51 -9.2884 2.00000
52 -9.1009 2.00000
53 -9.0318 2.00000
54 -9.0148 2.00000
55 -8.9084 2.00000
56 -8.8927 2.00000
57 -8.8501 2.00000
58 -8.7319 2.00000
59 -8.6062 2.00000
60 -8.5053 2.00000
61 -8.4031 2.00000
62 -8.2573 2.00000
63 -8.2165 2.00000
64 -8.1324 2.00000
65 -7.9821 2.00000
66 -7.9338 2.00000
67 -7.9004 2.00000
68 -7.7364 2.00000
69 -7.7137 2.00000
70 -7.6980 2.00000
71 -7.5453 2.00000
72 -7.4905 2.00000
73 -7.3052 2.00000
74 -7.2893 2.00000
75 -7.1919 2.00000
76 -7.0816 2.00000
77 -7.0634 2.00000
78 -6.9190 2.00000
79 -6.9001 2.00000
80 -6.8540 2.00000
81 -6.7902 2.00000
82 -6.6336 2.00000
83 -6.5280 2.00000
84 -6.4148 2.00000
85 -6.1951 2.00000
86 -5.8775 2.00001
87 -5.8373 2.00004
88 -5.6728 2.00323
89 -5.6154 2.01002
90 -5.3768 2.03666
91 -5.3666 2.02035
92 -5.3309 1.92970
93 -0.8704 -0.00000
94 -0.7200 -0.00000
95 -0.5233 -0.00000
96 -0.3857 -0.00000
97 -0.2829 -0.00000
98 -0.1926 -0.00000
99 -0.1131 -0.00000
100 -0.0023 -0.00000
101 0.0792 -0.00000
102 0.1715 0.00000
103 0.2085 0.00000
104 0.2964 0.00000
105 0.3583 0.00000
106 0.3827 0.00000
107 0.4429 0.00000
108 0.4811 0.00000
109 0.4955 0.00000
110 0.5537 0.00000
111 0.5814 0.00000
112 0.6581 0.00000
113 0.6829 0.00000
114 0.7004 0.00000
115 0.7449 0.00000
116 0.7672 0.00000
117 0.7932 0.00000
118 0.8167 0.00000
119 0.8354 0.00000
120 0.8831 0.00000
121 0.8994 0.00000
122 0.9052 0.00000
123 0.9737 0.00000
124 0.9910 0.00000
125 1.0151 0.00000
126 1.0489 0.00000
127 1.0786 0.00000
128 1.0820 0.00000
129 1.1214 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
10.172 13.527 0.001 0.003 -0.001 -0.004 -0.010 0.003
13.527 17.986 0.002 0.004 -0.001 -0.005 -0.013 0.004
0.001 0.002 -4.309 0.001 -0.003 8.432 -0.003 0.005
0.003 0.004 0.001 -4.307 0.001 -0.003 8.428 -0.002
-0.001 -0.001 -0.003 0.001 -4.303 0.005 -0.002 8.420
-0.004 -0.005 8.432 -0.003 0.005 -18.635 0.005 -0.010
-0.010 -0.013 -0.003 8.428 -0.002 0.005 -18.626 0.003
0.003 0.004 0.005 -0.002 8.420 -0.010 0.003 -18.612
total augmentation occupancy for first ion, spin component: 1
7.289 -3.094 0.095 0.196 -0.030 0.014 0.031 -0.005
-3.094 1.341 -0.071 -0.156 0.031 -0.008 -0.017 0.003
0.095 -0.071 1.592 -0.001 -0.006 0.138 -0.003 0.006
0.196 -0.156 -0.001 1.588 0.004 -0.003 0.132 -0.001
-0.030 0.031 -0.006 0.004 1.611 0.006 -0.002 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 -0.002 -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 4613.84321 4521.65640 5876.11804 593.02383 -516.61755 1160.37211
Hartree 6599.93146 6648.20863 8125.02694 550.61068 -446.41228 1145.02636
E(xc) -722.48216 -723.05983 -723.02923 0.03063 -0.40669 -0.20178
Local -13197.86217-13164.19612-15975.23220 -1146.52414 943.04500 -2308.91238
n-local -61.57905 -59.01925 -58.04061 -2.11133 2.20574 -1.77652
augment 10.44428 10.17515 9.57598 -0.15967 1.27388 -0.04288
Kinetic 2739.16385 2738.18228 2717.09932 10.84070 17.62364 7.27324
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -5.7778247 -15.2900022 -15.7190257 5.7106851 0.7117335 1.7381467
in kB -1.0285666 -2.7219217 -2.7982963 1.0166145 0.1267026 0.3094244
external PRESSURE = -2.1829282 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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-.349E+02 -.883E+02 0.885E+02 0.368E+02 0.947E+02 -.937E+02 -.198E+01 -.626E+01 0.515E+01 -.180E-04 -.613E-04 -.329E-04
-.368E+02 -.893E+02 -.738E+02 0.371E+02 0.953E+02 0.799E+02 -.229E+00 -.587E+01 -.602E+01 -.216E-04 0.109E-04 0.783E-04
-.469E+02 0.147E+02 0.526E+02 0.475E+02 -.149E+02 -.553E+02 -.642E+00 0.109E+00 0.292E+01 0.415E-04 0.580E-04 -.417E-04
-.730E+02 0.269E+02 -.188E+02 0.756E+02 -.279E+02 0.206E+02 -.249E+01 0.800E+00 -.172E+01 0.454E-04 0.568E-05 0.181E-04
0.355E+02 0.459E+02 0.744E+00 -.382E+02 -.472E+02 0.245E+00 0.262E+01 0.133E+01 -.968E+00 -.126E-03 0.183E-04 0.281E-04
0.493E+01 0.171E+01 0.536E+02 -.546E+01 0.160E-01 -.560E+02 0.544E+00 -.177E+01 0.246E+01 -.736E-04 0.964E-04 -.461E-04
0.330E+02 -.236E+01 -.300E+02 -.352E+02 0.436E+01 0.303E+02 0.233E+01 -.202E+01 -.295E+00 -.637E-04 0.361E-04 0.200E-04
0.164E+02 0.586E+02 -.251E+02 -.174E+02 -.613E+02 0.255E+02 0.110E+01 0.282E+01 -.336E+00 -.347E-04 -.677E-05 0.255E-04
-.280E+02 -.565E+02 -.582E+02 0.291E+02 0.633E+02 0.602E+02 -.111E+01 -.688E+01 -.190E+01 -.229E-05 0.297E-04 0.269E-04
-.767E+02 0.576E+02 -.474E+02 0.821E+02 -.616E+02 0.490E+02 -.558E+01 0.408E+01 -.172E+01 0.166E-04 0.201E-05 0.134E-04
-.718E+02 0.110E+02 0.646E+02 0.771E+02 -.929E+01 -.694E+02 -.522E+01 -.166E+01 0.471E+01 0.182E-03 0.920E-04 -.147E-03
-.362E+02 0.837E+02 -.328E+02 0.382E+02 -.893E+02 0.373E+02 -.199E+01 0.542E+01 -.437E+01 0.620E-04 -.146E-03 0.164E-03
-----------------------------------------------------------------------------------------------
0.268E+02 -.471E+02 -.362E+02 0.469E-12 0.270E-12 0.263E-12 -.268E+02 0.471E+02 0.361E+02 -.511E-03 0.131E-02 0.340E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.60409 10.52336 5.01068 -0.041886 -0.022875 -0.027788
8.16904 7.91294 4.29130 -0.021111 -0.022584 -0.012990
4.26435 9.09655 3.53519 -0.031912 -0.030764 -0.018417
19.43377 12.85344 7.17353 0.495843 0.315635 0.281803
16.81386 11.73861 7.67892 -1.739013 -1.396170 -1.380533
17.70496 15.53395 7.17181 0.088247 -0.067009 -0.025257
8.21210 9.77817 4.38363 0.116131 0.006495 0.079844
5.20710 10.69192 3.79959 0.036666 -0.071875 0.083956
10.93982 10.76818 5.51215 -0.835516 -0.280189 -0.053104
13.38872 9.37176 5.25555 0.458123 1.728808 0.929871
11.36850 8.39417 7.41998 -0.234166 -0.204887 -0.219187
18.28335 11.59232 6.59709 -0.795316 -0.244550 -0.901056
19.16608 14.55921 6.48652 0.082938 0.019466 -0.008212
18.94338 8.45243 6.41579 0.085904 -0.128689 -0.530970
16.98473 6.43712 5.35182 -0.125532 -0.292271 -0.528576
16.83265 7.35426 8.29075 -0.446749 -0.355453 -0.933912
8.59275 10.40529 2.90255 -0.061993 0.047461 -0.068818
9.38582 10.22260 5.45706 -0.315657 0.037658 0.064797
5.93983 11.22894 2.39457 -0.097449 0.082068 -0.164379
4.14440 11.89757 4.22499 -0.192887 0.099613 0.046229
17.82077 11.73395 4.97623 0.474990 0.252626 0.582649
18.71813 10.02348 6.81505 0.407505 0.061751 0.109261
19.00091 14.31519 4.83579 0.086725 0.027870 0.116179
20.57193 15.41826 6.71162 0.025926 0.127671 -0.184212
11.89581 9.43902 6.12348 -0.073338 -0.226562 -0.246876
10.50789 9.16500 8.70382 0.143637 -0.049274 -0.098085
13.45574 11.22927 4.92208 5.409474 -1.788811 0.570631
17.56158 7.41827 6.65993 0.182907 0.495073 0.952470
17.90406 7.72860 9.54887 0.653364 0.068174 0.545921
18.01173 5.16709 4.76122 -0.221883 0.285468 0.072983
6.26201 9.94914 5.88830 -0.016496 0.010611 0.012951
6.85414 11.53677 5.37167 -0.016333 -0.005953 -0.003597
7.84133 10.84372 2.44935 0.038751 -0.036868 0.025167
8.01149 7.44559 5.27358 -0.014744 0.012126 0.046236
9.11943 7.52794 3.89086 -0.003952 0.029295 -0.012474
7.36589 7.57588 3.61831 -0.001185 -0.025926 -0.014359
3.46820 9.22312 2.78460 0.007812 -0.019824 0.006080
3.79573 8.74745 4.47030 0.014358 0.018683 -0.028148
4.93198 8.29450 3.18475 -0.011698 0.012848 -0.003704
5.37570 11.67508 1.73869 0.088772 -0.065770 0.100915
3.29071 11.64347 4.60982 0.066268 0.009864 -0.030216
11.42613 11.15472 4.17323 -0.524433 0.001638 -0.149320
10.95089 11.93513 6.44965 0.055048 -0.042836 0.008561
14.35934 8.62586 6.21230 -0.291126 0.534795 -0.587093
13.61365 8.82906 3.90079 -0.295256 -0.304456 -0.247995
10.43233 7.39591 6.81377 0.015141 -0.046214 0.221875
12.58804 7.73360 7.98005 -0.066222 0.058871 -0.015145
9.57098 9.51053 8.51822 -0.118071 0.015413 -0.013186
10.99130 9.79079 9.34265 0.051063 0.015789 0.044779
14.68503 11.24654 4.79007 -3.982344 0.668997 0.496796
13.26833 11.65548 5.87187 0.761818 -0.140773 -0.744931
19.14253 12.83320 8.24553 0.600389 0.177929 -0.139737
20.46791 12.52743 7.01916 0.323191 0.293361 0.159132
18.24450 12.49768 4.50787 -0.315077 -0.311260 0.390688
16.73906 11.68096 8.78485 0.375835 0.200702 -0.541453
16.63489 10.62766 7.28135 -1.229115 1.789448 0.940460
16.07936 12.49308 7.21662 0.578465 -1.205261 0.738789
17.68015 16.54373 6.72685 0.047426 -0.063683 0.014945
17.76228 15.65385 8.26617 0.028147 -0.017777 -0.034428
16.73607 15.06260 6.94476 0.078557 -0.063496 -0.013405
19.23247 15.05767 4.25809 -0.000531 0.071778 -0.075389
20.56999 16.08695 7.40802 0.038972 0.186045 0.108745
19.26685 8.36549 4.94463 0.004783 -0.059344 0.211770
20.11690 8.05396 7.23135 0.068080 -0.189966 0.059332
15.72886 5.80059 5.84290 -0.000564 -0.003017 0.021090
16.73250 7.30106 4.15812 0.010641 -0.047794 0.049358
15.72162 8.34369 8.42937 0.054562 -0.021166 -0.067301
16.30845 5.95667 8.45169 0.084407 0.145276 0.017696
18.06826 8.69775 9.80789 -0.009933 -0.006118 0.044486
18.71024 7.14880 9.78519 -0.142120 0.091918 -0.058295
18.75601 5.40422 4.11236 0.078043 0.007371 -0.060992
18.30097 4.41780 5.37998 0.054695 -0.149131 0.087098
-----------------------------------------------------------------------------------
total drift: 0.021130 -0.011273 -0.015164
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -380.7568642755 eV
energy without entropy= -380.7973242142 energy(sigma->0) = -380.77035092
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.505 0.017 2.194
3 0.672 1.503 0.017 2.192
4 0.676 1.518 0.014 2.208
5 0.667 1.463 0.015 2.144
6 0.670 1.498 0.017 2.186
7 0.667 0.963 0.336 1.966
8 0.673 0.964 0.322 1.958
9 0.683 0.969 0.272 1.924
10 0.684 0.938 0.203 1.825
11 0.679 0.981 0.235 1.895
12 0.669 0.979 0.353 2.001
13 0.671 0.956 0.317 1.944
14 0.672 0.963 0.276 1.912
15 0.679 0.983 0.239 1.902
16 0.680 0.980 0.236 1.896
17 1.244 2.949 0.010 4.204
18 1.237 2.973 0.005 4.215
19 1.242 2.952 0.010 4.203
20 1.245 2.946 0.010 4.201
21 1.245 2.926 0.010 4.181
22 1.233 2.988 0.004 4.225
23 1.243 2.951 0.010 4.204
24 1.245 2.948 0.011 4.204
25 0.975 2.206 0.006 3.187
26 0.964 2.233 0.014 3.212
27 1.016 2.019 0.013 3.048
28 0.975 2.190 0.006 3.170
29 0.962 2.248 0.014 3.224
30 0.965 2.231 0.014 3.210
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.148 0.006 0.000 0.154
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.164
38 0.161 0.002 0.000 0.163
39 0.161 0.002 0.000 0.163
40 0.153 0.006 0.000 0.159
41 0.155 0.006 0.000 0.161
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.144 0.001 0.000 0.145
45 0.152 0.001 0.000 0.153
46 0.152 0.001 0.000 0.152
47 0.151 0.001 0.000 0.151
48 0.161 0.004 0.000 0.166
49 0.161 0.004 0.000 0.165
50 0.123 0.002 0.000 0.125
51 0.154 0.003 0.000 0.158
52 0.157 0.002 0.000 0.160
53 0.160 0.002 0.000 0.162
54 0.146 0.005 0.000 0.152
55 0.158 0.002 0.000 0.160
56 0.146 0.002 0.000 0.148
57 0.152 0.002 0.000 0.153
58 0.161 0.002 0.000 0.163
59 0.161 0.002 0.000 0.163
60 0.161 0.002 0.000 0.163
61 0.155 0.006 0.000 0.161
62 0.156 0.006 0.000 0.162
63 0.150 0.001 0.000 0.151
64 0.153 0.001 0.000 0.154
65 0.152 0.001 0.000 0.152
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 0.151
69 0.161 0.004 0.000 0.165
70 0.160 0.004 0.000 0.164
71 0.162 0.004 0.000 0.166
72 0.162 0.004 0.000 0.167
--------------------------------------------------
tot 33.08 55.52 3.03 91.63
total amount of memory used by VASP MPI-rank0 563002. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7970. 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): 713.332
User time (sec): 644.387
System time (sec): 68.945
Elapsed time (sec): 715.401
Maximum memory used (kb): 1290640.
Average memory used (kb): N/A
Minor page faults: 443227
Major page faults: 0
Voluntary context switches: 12798