iterations/neb0_image05_iter38_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 06:03:16
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 0.214 0.527 0.323- 31 1.10 32 1.10 8 1.86 7 1.88
2 0.265 0.397 0.275- 34 1.10 35 1.10 36 1.10 7 1.87
3 0.135 0.456 0.225- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.649 0.640 0.489- 53 1.10 52 1.10 12 1.86 13 1.86
5 0.555 0.583 0.501- 55 1.10 57 1.10 56 1.10 12 1.85
6 0.597 0.776 0.489- 60 1.10 58 1.10 59 1.10 13 1.88
7 0.267 0.490 0.282- 17 1.65 18 1.65 2 1.87 1 1.88
8 0.167 0.535 0.242- 20 1.67 19 1.67 1 1.86 3 1.87
9 0.359 0.540 0.358- 42 1.48 43 1.49 18 1.65 25 1.75
10 0.446 0.473 0.353- 45 1.48 44 1.51 25 1.73 27 1.74
11 0.373 0.422 0.483- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.610 0.576 0.445- 22 1.64 21 1.66 5 1.85 4 1.86
13 0.645 0.726 0.444- 24 1.67 23 1.68 4 1.86 6 1.88
14 0.638 0.422 0.438- 64 1.49 63 1.50 22 1.64 28 1.74
15 0.573 0.321 0.368- 65 1.49 66 1.49 30 1.73 28 1.75
16 0.567 0.367 0.562- 67 1.49 68 1.50 29 1.72 28 1.76
17 0.280 0.522 0.183- 33 0.98 7 1.65
18 0.307 0.511 0.353- 9 1.65 7 1.65
19 0.191 0.562 0.148- 40 0.97 8 1.67
20 0.131 0.596 0.270- 41 0.97 8 1.67
21 0.603 0.584 0.335- 54 0.98 12 1.66
22 0.628 0.500 0.466- 14 1.64 12 1.64
23 0.640 0.715 0.334- 61 0.97 13 1.68
24 0.692 0.768 0.459- 62 0.97 13 1.67
25 0.393 0.476 0.399- 10 1.73 9 1.75 11 1.76
26 0.344 0.460 0.568- 48 1.02 49 1.02 11 1.72
27 0.462 0.557 0.350- 51 1.02 50 1.04 10 1.74
28 0.592 0.370 0.456- 14 1.74 15 1.75 16 1.76
29 0.603 0.385 0.648- 70 1.02 69 1.02 16 1.72
30 0.607 0.258 0.329- 71 1.02 72 1.02 15 1.73
31 0.202 0.499 0.381- 1 1.10
32 0.222 0.578 0.347- 1 1.10
33 0.255 0.543 0.153- 17 0.98
34 0.260 0.374 0.340- 2 1.10
35 0.297 0.378 0.248- 2 1.10
36 0.239 0.380 0.230- 2 1.10
37 0.109 0.462 0.175- 3 1.10
38 0.120 0.438 0.287- 3 1.10
39 0.158 0.416 0.201- 3 1.10
40 0.172 0.585 0.105- 19 0.97
41 0.103 0.584 0.296- 20 0.97
42 0.375 0.559 0.268- 9 1.48
43 0.358 0.598 0.419- 9 1.49
44 0.472 0.425 0.409- 10 1.51
45 0.449 0.453 0.258- 10 1.48
46 0.342 0.373 0.442- 11 1.49
47 0.413 0.388 0.521- 11 1.49
48 0.312 0.477 0.556- 26 1.02
49 0.360 0.491 0.611- 26 1.02
50 0.491 0.567 0.316- 27 1.04
51 0.465 0.578 0.412- 27 1.02
52 0.643 0.640 0.562- 4 1.10
53 0.683 0.622 0.477- 4 1.10
54 0.617 0.625 0.310- 21 0.98
55 0.554 0.574 0.573- 5 1.10
56 0.538 0.540 0.470- 5 1.10
57 0.538 0.629 0.484- 5 1.10
58 0.596 0.826 0.460- 6 1.10
59 0.599 0.782 0.562- 6 1.10
60 0.565 0.752 0.474- 6 1.10
61 0.648 0.752 0.295- 23 0.97
62 0.692 0.802 0.505- 24 0.97
63 0.649 0.417 0.341- 14 1.50
64 0.677 0.402 0.493- 14 1.49
65 0.531 0.289 0.401- 15 1.49
66 0.565 0.364 0.288- 15 1.49
67 0.530 0.416 0.570- 16 1.49
68 0.550 0.297 0.574- 16 1.50
69 0.609 0.434 0.664- 29 1.02
70 0.630 0.356 0.663- 29 1.02
71 0.632 0.269 0.285- 30 1.02
72 0.617 0.220 0.370- 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)
0.213532130 0.527279730 0.323037370
0.265378000 0.396840330 0.274800020
0.135287510 0.455791720 0.224617480
0.648855640 0.639691350 0.489077960
0.555181840 0.582545580 0.500976890
0.596908590 0.775924560 0.489140570
0.267308830 0.490004000 0.281574570
0.166872940 0.535453180 0.242183750
0.358590720 0.539573140 0.357799530
0.445567040 0.473450730 0.352800940
0.372956970 0.421978050 0.482666890
0.609699280 0.576054420 0.444637680
0.644759670 0.725909300 0.443997300
0.637743840 0.422193110 0.438194020
0.572865170 0.320680840 0.367731870
0.567244920 0.366659400 0.561837440
0.279833180 0.521995730 0.183071310
0.307105480 0.510918430 0.352606710
0.191111020 0.561861190 0.148035360
0.131465470 0.596071510 0.270149190
0.603027080 0.584060910 0.335107260
0.627986550 0.500243440 0.465726570
0.640119670 0.714587550 0.333664060
0.692243570 0.767517360 0.459447390
0.392619040 0.475825890 0.398984900
0.343839750 0.459880890 0.567987260
0.461702600 0.557128750 0.350267480
0.592312320 0.370001840 0.455830740
0.603002970 0.385462230 0.648255540
0.607266600 0.257735750 0.329112170
0.201928460 0.498660090 0.381494420
0.221542120 0.578102880 0.347007400
0.254704910 0.543327420 0.152587650
0.260154570 0.373544530 0.340358400
0.297048470 0.377593100 0.248121600
0.238585170 0.380007500 0.229983410
0.108778830 0.462353790 0.174589410
0.119660160 0.438350440 0.286915550
0.157526710 0.415759880 0.201049080
0.172410680 0.584837160 0.104949070
0.103026690 0.583676290 0.295968940
0.374977060 0.559402890 0.268211690
0.357740630 0.598203430 0.418997930
0.472063540 0.425154400 0.408834110
0.449219620 0.453179500 0.257916680
0.341635850 0.372721670 0.442004770
0.412773400 0.387954150 0.521019020
0.312364890 0.476580230 0.556452050
0.359823520 0.490755150 0.611450130
0.491115920 0.566989510 0.315786130
0.465110940 0.578420150 0.411651610
0.643322690 0.640335320 0.561763690
0.682961450 0.621578820 0.476965320
0.616598850 0.624797220 0.310430940
0.554178200 0.574492010 0.573415610
0.537987190 0.539901500 0.469694590
0.537781260 0.629247870 0.483636490
0.596059150 0.826318510 0.459573710
0.598911630 0.781529640 0.562104270
0.564786170 0.751887100 0.474023800
0.648151300 0.751794080 0.295419740
0.692486250 0.802055390 0.504542980
0.649093620 0.417369800 0.340965210
0.676983340 0.402100010 0.492888180
0.530951240 0.289108380 0.400543470
0.564516920 0.363816310 0.288096380
0.530155110 0.415806820 0.570016000
0.550483450 0.296833750 0.574233990
0.609074700 0.434137050 0.664385170
0.629860450 0.356292070 0.662756950
0.631959910 0.269127100 0.285400080
0.616794430 0.219879070 0.370282330
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)
0.21353213 0.52727973 0.32303737
0.26537800 0.39684033 0.27480002
0.13528751 0.45579172 0.22461748
0.64885564 0.63969135 0.48907796
0.55518184 0.58254558 0.50097689
0.59690859 0.77592456 0.48914057
0.26730883 0.49000400 0.28157457
0.16687294 0.53545318 0.24218375
0.35859072 0.53957314 0.35779953
0.44556704 0.47345073 0.35280094
0.37295697 0.42197805 0.48266689
0.60969928 0.57605442 0.44463768
0.64475967 0.72590930 0.44399730
0.63774384 0.42219311 0.43819402
0.57286517 0.32068084 0.36773187
0.56724492 0.36665940 0.56183744
0.27983318 0.52199573 0.18307131
0.30710548 0.51091843 0.35260671
0.19111102 0.56186119 0.14803536
0.13146547 0.59607151 0.27014919
0.60302708 0.58406091 0.33510726
0.62798655 0.50024344 0.46572657
0.64011967 0.71458755 0.33366406
0.69224357 0.76751736 0.45944739
0.39261904 0.47582589 0.39898490
0.34383975 0.45988089 0.56798726
0.46170260 0.55712875 0.35026748
0.59231232 0.37000184 0.45583074
0.60300297 0.38546223 0.64825554
0.60726660 0.25773575 0.32911217
0.20192846 0.49866009 0.38149442
0.22154212 0.57810288 0.34700740
0.25470491 0.54332742 0.15258765
0.26015457 0.37354453 0.34035840
0.29704847 0.37759310 0.24812160
0.23858517 0.38000750 0.22998341
0.10877883 0.46235379 0.17458941
0.11966016 0.43835044 0.28691555
0.15752671 0.41575988 0.20104908
0.17241068 0.58483716 0.10494907
0.10302669 0.58367629 0.29596894
0.37497706 0.55940289 0.26821169
0.35774063 0.59820343 0.41899793
0.47206354 0.42515440 0.40883411
0.44921962 0.45317950 0.25791668
0.34163585 0.37272167 0.44200477
0.41277340 0.38795415 0.52101902
0.31236489 0.47658023 0.55645205
0.35982352 0.49075515 0.61145013
0.49111592 0.56698951 0.31578613
0.46511094 0.57842015 0.41165161
0.64332269 0.64033532 0.56176369
0.68296145 0.62157882 0.47696532
0.61659885 0.62479722 0.31043094
0.55417820 0.57449201 0.57341561
0.53798719 0.53990150 0.46969459
0.53778126 0.62924787 0.48363649
0.59605915 0.82631851 0.45957371
0.59891163 0.78152964 0.56210427
0.56478617 0.75188710 0.47402380
0.64815130 0.75179408 0.29541974
0.69248625 0.80205539 0.50454298
0.64909362 0.41736980 0.34096521
0.67698334 0.40210001 0.49288818
0.53095124 0.28910838 0.40054347
0.56451692 0.36381631 0.28809638
0.53015511 0.41580682 0.57001600
0.55048345 0.29683375 0.57423399
0.60907470 0.43413705 0.66438517
0.62986045 0.35629207 0.66275695
0.63195991 0.26912710 0.28540008
0.61679443 0.21987907 0.37028233
position of ions in cartesian coordinates (Angst):
6.40596390 10.54559460 4.84556055
7.96134000 7.93680660 4.12200030
4.05862530 9.11583440 3.36926220
19.46566920 12.79382700 7.33616940
16.65545520 11.65091160 7.51465335
17.90725770 15.51849120 7.33710855
8.01926490 9.80008000 4.22361855
5.00618820 10.70906360 3.63275625
10.75772160 10.79146280 5.36699295
13.36701120 9.46901460 5.29201410
11.18870910 8.43956100 7.24000335
18.29097840 11.52108840 6.66956520
19.34279010 14.51818600 6.65995950
19.13231520 8.44386220 6.57291030
17.18595510 6.41361680 5.51597805
17.01734760 7.33318800 8.42756160
8.39499540 10.43991460 2.74606965
9.21316440 10.21836860 5.28910065
5.73333060 11.23722380 2.22053040
3.94396410 11.92143020 4.05223785
18.09081240 11.68121820 5.02660890
18.83959650 10.00486880 6.98589855
19.20359010 14.29175100 5.00496090
20.76730710 15.35034720 6.89171085
11.77857120 9.51651780 5.98477350
10.31519250 9.19761780 8.51980890
13.85107800 11.14257500 5.25401220
17.76936960 7.40003680 6.83746110
18.09008910 7.70924460 9.72383310
18.21799800 5.15471500 4.93668255
6.05785380 9.97320180 5.72241630
6.64626360 11.56205760 5.20511100
7.64114730 10.86654840 2.28881475
7.80463710 7.47089060 5.10537600
8.91145410 7.55186200 3.72182400
7.15755510 7.60015000 3.44975115
3.26336490 9.24707580 2.61884115
3.58980480 8.76700880 4.30373325
4.72580130 8.31519760 3.01573620
5.17232040 11.69674320 1.57423605
3.09080070 11.67352580 4.43953410
11.24931180 11.18805780 4.02317535
10.73221890 11.96406860 6.28496895
14.16190620 8.50308800 6.13251165
13.47658860 9.06359000 3.86875020
10.24907550 7.45443340 6.63007155
12.38320200 7.75908300 7.81528530
9.37094670 9.53160460 8.34678075
10.79470560 9.81510300 9.17175195
14.73347760 11.33979020 4.73679195
13.95332820 11.56840300 6.17477415
19.29968070 12.80670640 8.42645535
20.48884350 12.43157640 7.15447980
18.49796550 12.49594440 4.65646410
16.62534600 11.48984020 8.60123415
16.13961570 10.79803000 7.04541885
16.13343780 12.58495740 7.25454735
17.88177450 16.52637020 6.89360565
17.96734890 15.63059280 8.43156405
16.94358510 15.03774200 7.11035700
19.44453900 15.03588160 4.43129610
20.77458750 16.04110780 7.56814470
19.47280860 8.34739600 5.11447815
20.30950020 8.04200020 7.39332270
15.92853720 5.78216760 6.00815205
16.93550760 7.27632620 4.32144570
15.90465330 8.31613640 8.55024000
16.51450350 5.93667500 8.61350985
18.27224100 8.68274100 9.96577755
18.89581350 7.12584140 9.94135425
18.95879730 5.38254200 4.28100120
18.50383290 4.39758140 5.55423495
--------------------------------------------------------------------------------------------------------
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 563011. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7979. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 97 NGY = 65 NGZ = 49
(NGX =300 NGY =196 NGZ =160)
gives a total of 308945 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 184.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2388
Maximum index for augmentation-charges 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) : 0.1449073E+04 (-0.4421961E+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 = 14614.53540791
-Hartree energ DENC = -20131.38631854
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.04748619
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02223640
eigenvalues EBANDS = -1103.99528896
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1449.07347518 eV
energy without entropy = 1449.05123878 energy(sigma->0) = 1449.06606305
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.1217844E+04 (-0.1140981E+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 = 14614.53540791
-Hartree energ DENC = -20131.38631854
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.04748619
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.06151412
eigenvalues EBANDS = -2321.87897344
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 231.22906843 eV
energy without entropy = 231.16755431 energy(sigma->0) = 231.20856372
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5928523E+03 (-0.5896367E+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 = 14614.53540791
-Hartree energ DENC = -20131.38631854
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.04748619
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02211139
eigenvalues EBANDS = -2914.69187417
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -361.62323503 eV
energy without entropy = -361.64534642 energy(sigma->0) = -361.63060549
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7149575E+02 (-0.7124753E+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 = 14614.53540791
-Hartree energ DENC = -20131.38631854
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.04748619
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03870653
eigenvalues EBANDS = -2986.20422034
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.11898606 eV
energy without entropy = -433.15769259 energy(sigma->0) = -433.13188824
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1652123E+01 (-0.1649184E+01)
number of electron 184.0000160 magnetization
augmentation part 8.2731120 magnetization
Broyden mixing:
rms(total) = 0.42636E+01 rms(broyden)= 0.42612E+01
rms(prec ) = 0.44234E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14614.53540791
-Hartree energ DENC = -20131.38631854
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.04748619
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03924941
eigenvalues EBANDS = -2987.85688579
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.77110863 eV
energy without entropy = -434.81035804 energy(sigma->0) = -434.78419177
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4588672E+02 (-0.1473549E+02)
number of electron 184.0000135 magnetization
augmentation part 6.3808788 magnetization
Broyden mixing:
rms(total) = 0.20800E+01 rms(broyden)= 0.20792E+01
rms(prec ) = 0.21183E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1530
1.1530
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14614.53540791
-Hartree energ DENC = -20559.74462592
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.31153499
PAW double counting = 10140.92600019 -9995.43228160
entropy T*S EENTRO = 0.04370603
eigenvalues EBANDS = -2533.76583375
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.88438655 eV
energy without entropy = -388.92809258 energy(sigma->0) = -388.89895523
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3459287E+01 (-0.1338815E+01)
number of electron 184.0000134 magnetization
augmentation part 6.0902944 magnetization
Broyden mixing:
rms(total) = 0.10385E+01 rms(broyden)= 0.10383E+01
rms(prec ) = 0.10636E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2904
1.2904 1.2904
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14614.53540791
-Hartree energ DENC = -20702.83211591
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.51772822
PAW double counting = 15056.33833050 -14911.56714517
entropy T*S EENTRO = 0.02561736
eigenvalues EBANDS = -2394.68462765
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.42509914 eV
energy without entropy = -385.45071650 energy(sigma->0) = -385.43363826
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1458506E+01 (-0.2158604E+00)
number of electron 184.0000134 magnetization
augmentation part 6.1845313 magnetization
Broyden mixing:
rms(total) = 0.43160E+00 rms(broyden)= 0.43154E+00
rms(prec ) = 0.45105E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4660
2.2569 1.0705 1.0705
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14614.53540791
-Hartree energ DENC = -20776.35524229
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.50498335
PAW double counting = 17294.19672555 -17149.63793572
entropy T*S EENTRO = 0.04008244
eigenvalues EBANDS = -2323.49231965
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.96659280 eV
energy without entropy = -384.00667524 energy(sigma->0) = -383.97995362
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5586730E+00 (-0.1158032E+00)
number of electron 184.0000135 magnetization
augmentation part 6.1620294 magnetization
Broyden mixing:
rms(total) = 0.11104E+00 rms(broyden)= 0.11090E+00
rms(prec ) = 0.13034E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3247
2.3210 1.0423 1.0423 0.8932
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14614.53540791
-Hartree energ DENC = -20858.43596656
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.57265541
PAW double counting = 18961.50428276 -18817.24106443
entropy T*S EENTRO = 0.03791774
eigenvalues EBANDS = -2244.62285821
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40791978 eV
energy without entropy = -383.44583752 energy(sigma->0) = -383.42055902
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.6196304E-01 (-0.1793836E-01)
number of electron 184.0000134 magnetization
augmentation part 6.1473443 magnetization
Broyden mixing:
rms(total) = 0.96149E-01 rms(broyden)= 0.96036E-01
rms(prec ) = 0.11315E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2026
2.2806 1.2188 0.9311 0.9311 0.6512
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14614.53540791
-Hartree energ DENC = -20878.64482118
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.17547457
PAW double counting = 19076.41554694 -18932.13585452
entropy T*S EENTRO = 0.04458681
eigenvalues EBANDS = -2224.97800286
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.34595673 eV
energy without entropy = -383.39054355 energy(sigma->0) = -383.36081900
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.1732506E-01 (-0.1773736E-01)
number of electron 184.0000135 magnetization
augmentation part 6.1475742 magnetization
Broyden mixing:
rms(total) = 0.83052E-01 rms(broyden)= 0.82874E-01
rms(prec ) = 0.99612E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1784
2.2600 1.3476 1.0927 1.0927 0.9081 0.3697
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14614.53540791
-Hartree energ DENC = -20887.76593076
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.29793607
PAW double counting = 19059.30182804 -18914.98066061
entropy T*S EENTRO = 0.05207663
eigenvalues EBANDS = -2216.01099455
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.32863167 eV
energy without entropy = -383.38070830 energy(sigma->0) = -383.34599055
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.3211867E-01 (-0.3768161E-02)
number of electron 184.0000134 magnetization
augmentation part 6.1465124 magnetization
Broyden mixing:
rms(total) = 0.46460E-01 rms(broyden)= 0.46368E-01
rms(prec ) = 0.61391E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2102
2.1229 2.1229 1.0626 1.0626 0.8662 0.8662 0.3679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14614.53540791
-Hartree energ DENC = -20901.15265614
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.53145244
PAW double counting = 19062.24974450 -18917.88387861
entropy T*S EENTRO = 0.04901425
eigenvalues EBANDS = -2202.86730296
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.29651300 eV
energy without entropy = -383.34552725 energy(sigma->0) = -383.31285108
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1347025E-01 (-0.1882999E-02)
number of electron 184.0000135 magnetization
augmentation part 6.1441847 magnetization
Broyden mixing:
rms(total) = 0.46101E-01 rms(broyden)= 0.46022E-01
rms(prec ) = 0.58749E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2786
2.5403 2.5403 1.1187 1.1187 0.9420 0.8122 0.8122 0.3443
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14614.53540791
-Hartree energ DENC = -20917.90515301
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.80693697
PAW double counting = 19044.97183457 -18900.56571834
entropy T*S EENTRO = 0.05294799
eigenvalues EBANDS = -2186.42100445
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.28304275 eV
energy without entropy = -383.33599075 energy(sigma->0) = -383.30069209
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.4536163E-02 (-0.5600267E-02)
number of electron 184.0000134 magnetization
augmentation part 6.1404417 magnetization
Broyden mixing:
rms(total) = 0.66399E-01 rms(broyden)= 0.66173E-01
rms(prec ) = 0.75311E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2542
2.7556 2.6398 0.9908 0.9908 1.1238 1.1238 0.9539 0.3940 0.3152
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14614.53540791
-Hartree energ DENC = -20935.49531723
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.07666098
PAW double counting = 19032.69450726 -18888.25387453
entropy T*S EENTRO = 0.04923171
eigenvalues EBANDS = -2169.12682830
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.27850659 eV
energy without entropy = -383.32773830 energy(sigma->0) = -383.29491716
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1286618E-02 (-0.4318722E-02)
number of electron 184.0000134 magnetization
augmentation part 6.1406241 magnetization
Broyden mixing:
rms(total) = 0.34760E-01 rms(broyden)= 0.34535E-01
rms(prec ) = 0.40352E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1644
2.9618 2.5494 0.9931 0.9931 1.1168 1.1168 0.9578 0.4254 0.3212 0.2085
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14614.53540791
-Hartree energ DENC = -20944.11889030
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18906168
PAW double counting = 19023.96206042 -18879.51238029
entropy T*S EENTRO = 0.05112366
eigenvalues EBANDS = -2160.62530865
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.27721997 eV
energy without entropy = -383.32834363 energy(sigma->0) = -383.29426119
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.2146967E-02 (-0.4308188E-03)
number of electron 184.0000134 magnetization
augmentation part 6.1390712 magnetization
Broyden mixing:
rms(total) = 0.24538E-01 rms(broyden)= 0.24496E-01
rms(prec ) = 0.29885E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1526
3.2530 2.4959 1.1619 1.1619 0.8660 0.8660 1.0207 0.8234 0.3563 0.3563
0.3173
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14614.53540791
-Hartree energ DENC = -20947.23429409
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22212010
PAW double counting = 19017.71085984 -18873.25883551
entropy T*S EENTRO = 0.05082177
eigenvalues EBANDS = -2157.54715255
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.27936694 eV
energy without entropy = -383.33018871 energy(sigma->0) = -383.29630753
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.6063181E-02 (-0.3926102E-03)
number of electron 184.0000134 magnetization
augmentation part 6.1390415 magnetization
Broyden mixing:
rms(total) = 0.11439E-01 rms(broyden)= 0.11380E-01
rms(prec ) = 0.16331E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2354
3.7891 2.4928 1.6419 1.1612 1.1612 0.9553 0.9553 0.9252 0.7307 0.3199
0.3459 0.3459
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14614.53540791
-Hartree energ DENC = -20953.68386843
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27374638
PAW double counting = 19006.11123538 -18861.65257660
entropy T*S EENTRO = 0.04987193
eigenvalues EBANDS = -2151.16095229
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.28543012 eV
energy without entropy = -383.33530205 energy(sigma->0) = -383.30205410
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.1222113E-01 (-0.3855951E-03)
number of electron 184.0000134 magnetization
augmentation part 6.1389775 magnetization
Broyden mixing:
rms(total) = 0.20017E-01 rms(broyden)= 0.19974E-01
rms(prec ) = 0.22609E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2841
4.3792 2.5073 2.0177 1.1492 1.1492 0.9375 0.9129 0.9129 0.8531 0.8531
0.3546 0.3546 0.3118
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14614.53540791
-Hartree energ DENC = -20962.13731098
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.32232293
PAW double counting = 18991.29156753 -18846.82768774
entropy T*S EENTRO = 0.04919155
eigenvalues EBANDS = -2142.77284805
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.29765125 eV
energy without entropy = -383.34684281 energy(sigma->0) = -383.31404844
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.6924415E-02 (-0.1467757E-03)
number of electron 184.0000134 magnetization
augmentation part 6.1390539 magnetization
Broyden mixing:
rms(total) = 0.11029E-01 rms(broyden)= 0.11006E-01
rms(prec ) = 0.12590E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3761
5.3472 2.5982 2.3390 0.9326 0.9326 1.1929 1.0751 1.0751 1.0235 1.0235
0.7028 0.3555 0.3555 0.3117
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14614.53540791
-Hartree energ DENC = -20966.52284496
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.34411359
PAW double counting = 18986.47646269 -18842.01121282
entropy T*S EENTRO = 0.04998924
eigenvalues EBANDS = -2138.41819692
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.30457567 eV
energy without entropy = -383.35456491 energy(sigma->0) = -383.32123875
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.7926581E-02 (-0.1390464E-03)
number of electron 184.0000134 magnetization
augmentation part 6.1386291 magnetization
Broyden mixing:
rms(total) = 0.56915E-02 rms(broyden)= 0.56626E-02
rms(prec ) = 0.66888E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3825
5.6127 2.7276 2.4243 1.3216 1.0908 1.0908 0.9335 0.9335 1.0172 1.0172
0.7732 0.7732 0.3550 0.3550 0.3119
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14614.53540791
-Hartree energ DENC = -20969.48508023
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.35116287
PAW double counting = 18987.79362942 -18843.32849021
entropy T*S EENTRO = 0.05014701
eigenvalues EBANDS = -2135.47098462
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.31250225 eV
energy without entropy = -383.36264926 energy(sigma->0) = -383.32921792
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.4531618E-02 (-0.2677035E-04)
number of electron 184.0000134 magnetization
augmentation part 6.1386190 magnetization
Broyden mixing:
rms(total) = 0.46914E-02 rms(broyden)= 0.46854E-02
rms(prec ) = 0.54296E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3915
6.0254 2.7805 2.4987 1.2021 1.2021 0.9878 0.9878 1.1645 0.9682 0.9682
0.8643 0.8643 0.7272 0.3552 0.3552 0.3118
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14614.53540791
-Hartree energ DENC = -20970.31554154
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.34693767
PAW double counting = 18991.66959087 -18847.20476674
entropy T*S EENTRO = 0.05005950
eigenvalues EBANDS = -2134.64042714
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.31703387 eV
energy without entropy = -383.36709337 energy(sigma->0) = -383.33372037
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.3083065E-02 (-0.1220430E-04)
number of electron 184.0000134 magnetization
augmentation part 6.1387246 magnetization
Broyden mixing:
rms(total) = 0.20561E-02 rms(broyden)= 0.20476E-02
rms(prec ) = 0.27643E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4728
6.6643 3.1892 2.3485 2.0303 1.1769 1.1769 0.9655 0.9655 1.0242 1.0242
0.9442 0.9442 0.7805 0.7805 0.3552 0.3552 0.3118
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14614.53540791
-Hartree energ DENC = -20970.98508778
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.34556220
PAW double counting = 18994.60712268 -18850.14206475
entropy T*S EENTRO = 0.04989170
eigenvalues EBANDS = -2133.97265449
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.32011693 eV
energy without entropy = -383.37000864 energy(sigma->0) = -383.33674750
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.5170407E-02 (-0.3061880E-04)
number of electron 184.0000134 magnetization
augmentation part 6.1386446 magnetization
Broyden mixing:
rms(total) = 0.12612E-02 rms(broyden)= 0.12587E-02
rms(prec ) = 0.16380E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5375
7.3288 3.6105 2.4378 2.4378 1.0046 1.0046 1.1681 1.1681 1.1231 1.1231
0.9117 0.9117 0.9458 0.7389 0.7389 0.3552 0.3552 0.3118
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14614.53540791
-Hartree energ DENC = -20971.70992225
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.33690198
PAW double counting = 18998.88413701 -18854.41881001
entropy T*S EENTRO = 0.04989069
eigenvalues EBANDS = -2133.24459826
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.32528734 eV
energy without entropy = -383.37517803 energy(sigma->0) = -383.34191757
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1894750E-02 (-0.9461783E-05)
number of electron 184.0000134 magnetization
augmentation part 6.1385455 magnetization
Broyden mixing:
rms(total) = 0.17894E-02 rms(broyden)= 0.17862E-02
rms(prec ) = 0.20202E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5665
7.6955 3.9517 2.4629 2.4629 1.4288 0.9803 0.9803 1.1682 1.1682 1.0830
1.0830 0.9135 0.9135 0.8511 0.7991 0.7991 0.3552 0.3552 0.3118
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14614.53540791
-Hartree energ DENC = -20972.00743927
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.33473080
PAW double counting = 18999.56775282 -18855.10214776
entropy T*S EENTRO = 0.04995203
eigenvalues EBANDS = -2132.94714422
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.32718209 eV
energy without entropy = -383.37713412 energy(sigma->0) = -383.34383277
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.1086012E-02 (-0.3800758E-05)
number of electron 184.0000134 magnetization
augmentation part 6.1385261 magnetization
Broyden mixing:
rms(total) = 0.70225E-03 rms(broyden)= 0.70019E-03
rms(prec ) = 0.84272E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6244
8.0915 4.4922 2.5888 2.5888 2.0552 0.9960 0.9960 1.1889 1.1889 1.0555
1.0555 0.9119 0.9119 0.9240 0.9240 0.7481 0.7481 0.3552 0.3552 0.3118
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14614.53540791
-Hartree energ DENC = -20972.07602939
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.33242804
PAW double counting = 18998.87716727 -18854.41161607
entropy T*S EENTRO = 0.04990563
eigenvalues EBANDS = -2132.87723709
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.32826810 eV
energy without entropy = -383.37817373 energy(sigma->0) = -383.34490331
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 255
total energy-change (2. order) :-0.6164855E-03 (-0.2979228E-05)
number of electron 184.0000134 magnetization
augmentation part 6.1385251 magnetization
Broyden mixing:
rms(total) = 0.64482E-03 rms(broyden)= 0.64206E-03
rms(prec ) = 0.73991E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6239
8.2173 4.8894 2.5549 2.5549 2.0263 1.3618 0.9872 0.9872 1.0753 1.0753
0.9057 0.9057 1.0838 1.0289 1.0289 0.8682 0.7649 0.7649 0.3552 0.3552
0.3118
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14614.53540791
-Hartree energ DENC = -20972.13298521
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.33205350
PAW double counting = 18998.35910949 -18853.89362452
entropy T*S EENTRO = 0.04986596
eigenvalues EBANDS = -2132.82041731
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.32888459 eV
energy without entropy = -383.37875054 energy(sigma->0) = -383.34550657
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.1705549E-03 (-0.4765375E-06)
number of electron 184.0000134 magnetization
augmentation part 6.1385296 magnetization
Broyden mixing:
rms(total) = 0.36047E-03 rms(broyden)= 0.35961E-03
rms(prec ) = 0.42154E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6642
8.3820 5.2926 2.6679 2.6679 2.0243 2.0243 0.9963 0.9963 1.1832 1.1832
1.0480 1.0480 0.9201 0.9201 1.0197 0.8436 0.8436 0.7648 0.7648 0.3118
0.3552 0.3552
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14614.53540791
-Hartree energ DENC = -20972.14185753
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.33180200
PAW double counting = 18998.46137066 -18853.99600167
entropy T*S EENTRO = 0.04989420
eigenvalues EBANDS = -2132.81137630
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.32905514 eV
energy without entropy = -383.37894934 energy(sigma->0) = -383.34568654
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1740069E-03 (-0.5500301E-06)
number of electron 184.0000134 magnetization
augmentation part 6.1385278 magnetization
Broyden mixing:
rms(total) = 0.18854E-03 rms(broyden)= 0.18744E-03
rms(prec ) = 0.23105E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6951
8.5227 5.7191 3.1524 2.4173 2.2184 2.2184 1.3243 0.9966 0.9966 1.0721
1.0721 1.1201 1.1201 0.9122 0.9122 0.9192 0.9192 0.8196 0.7665 0.7665
0.3552 0.3552 0.3118
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14614.53540791
-Hartree energ DENC = -20972.16121574
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.33165712
PAW double counting = 18998.15892283 -18853.69353501
entropy T*S EENTRO = 0.04990352
eigenvalues EBANDS = -2132.79207537
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.32922915 eV
energy without entropy = -383.37913267 energy(sigma->0) = -383.34586366
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.7642007E-04 (-0.2874668E-06)
number of electron 184.0000134 magnetization
augmentation part 6.1385164 magnetization
Broyden mixing:
rms(total) = 0.12883E-03 rms(broyden)= 0.12864E-03
rms(prec ) = 0.15160E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7003
8.5592 6.0179 3.3612 2.4944 2.4066 1.9860 0.9981 0.9981 1.2162 1.2162
1.1804 1.1804 1.0792 1.0792 0.9236 0.9236 0.9589 0.9589 0.7518 0.7518
0.7435 0.3552 0.3552 0.3118
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14614.53540791
-Hartree energ DENC = -20972.17544918
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.33180325
PAW double counting = 18998.08396160 -18853.61858578
entropy T*S EENTRO = 0.04989647
eigenvalues EBANDS = -2132.77804545
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.32930557 eV
energy without entropy = -383.37920204 energy(sigma->0) = -383.34593773
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.3226370E-04 (-0.1124010E-06)
number of electron 184.0000134 magnetization
augmentation part 6.1385103 magnetization
Broyden mixing:
rms(total) = 0.10625E-03 rms(broyden)= 0.10616E-03
rms(prec ) = 0.12295E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7458
8.6550 6.3507 3.8531 2.5388 2.3244 1.8407 1.7549 1.7549 0.9983 0.9983
1.1869 1.1869 1.0768 1.0768 0.9168 0.9168 0.9989 0.9989 0.9068 0.7577
0.7577 0.7737 0.3552 0.3552 0.3118
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14614.53540791
-Hartree energ DENC = -20972.18133113
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.33182145
PAW double counting = 18998.05388400 -18853.58852592
entropy T*S EENTRO = 0.04989676
eigenvalues EBANDS = -2132.77219650
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.32933783 eV
energy without entropy = -383.37923460 energy(sigma->0) = -383.34597009
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.2566382E-04 (-0.1154598E-06)
number of electron 184.0000134 magnetization
augmentation part 6.1385181 magnetization
Broyden mixing:
rms(total) = 0.81748E-04 rms(broyden)= 0.81698E-04
rms(prec ) = 0.90651E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7474
8.7137 6.5520 4.1178 2.5711 2.5711 1.9850 1.9850 1.2239 1.2239 0.9980
0.9980 1.2062 1.2062 1.0589 1.0589 0.9183 0.9183 0.9734 0.9734 0.8337
0.8071 0.7578 0.7578 0.3552 0.3552 0.3118
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14614.53540791
-Hartree energ DENC = -20972.19033529
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.33179096
PAW double counting = 18998.06135750 -18853.59597049
entropy T*S EENTRO = 0.04989609
eigenvalues EBANDS = -2132.76321577
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.32936350 eV
energy without entropy = -383.37925959 energy(sigma->0) = -383.34599553
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.6765022E-05 (-0.3628702E-07)
number of electron 184.0000134 magnetization
augmentation part 6.1385181 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14614.53540791
-Hartree energ DENC = -20972.19390787
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.33182969
PAW double counting = 18998.10580560 -18853.64041844
entropy T*S EENTRO = 0.04989638
eigenvalues EBANDS = -2132.75968913
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.32937026 eV
energy without entropy = -383.37926664 energy(sigma->0) = -383.34600239
--------------------------------------------------------------------------------------------------------
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 -57.5463 2 -57.3888 3 -57.9470 4 -57.6436 5 -57.5354
6 -58.0503 7 -93.0224 8 -93.4810 9 -92.9718 10 -92.7319
11 -92.7845 12 -93.1396 13 -93.6082 14 -93.1718 15 -92.8221
16 -92.8531 17 -79.3340 18 -79.6479 19 -80.4062 20 -80.2124
21 -79.5602 22 -79.8590 23 -80.5156 24 -80.3078 25 -71.9641
26 -72.2719 27 -72.1160 28 -71.9904 29 -72.2299 30 -72.3347
31 -41.6776 32 -41.5794 33 -43.3969 34 -41.1922 35 -41.1469
36 -41.2504 37 -41.7444 38 -41.7786 39 -41.7112 40 -44.7180
41 -44.6617 42 -39.6539 43 -39.7271 44 -39.6616 45 -39.7856
46 -39.6969 47 -39.8213 48 -42.9647 49 -42.9689 50 -42.5301
51 -42.7903 52 -41.8298 53 -41.7412 54 -43.5621 55 -41.4343
56 -41.3723 57 -41.4683 58 -41.8349 59 -41.8588 60 -41.8011
61 -44.8398 62 -44.7778 63 -39.9008 64 -39.8634 65 -39.8448
66 -39.7754 67 -39.8239 68 -39.8210 69 -42.9423 70 -42.9639
71 -43.0645 72 -43.0550
E-fermi : -5.2308 XC(G=0): -1.0289 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0820 2.00000
2 -24.9788 2.00000
3 -24.5430 2.00000
4 -24.4206 2.00000
5 -24.1990 2.00000
6 -24.0157 2.00000
7 -23.6852 2.00000
8 -23.4891 2.00000
9 -20.5466 2.00000
10 -20.5243 2.00000
11 -20.3594 2.00000
12 -20.3013 2.00000
13 -19.6033 2.00000
14 -19.5055 2.00000
15 -17.3517 2.00000
16 -17.2049 2.00000
17 -16.8763 2.00000
18 -16.6759 2.00000
19 -16.4416 2.00000
20 -16.2502 2.00000
21 -13.7456 2.00000
22 -13.5676 2.00000
23 -13.4117 2.00000
24 -13.1883 2.00000
25 -12.7994 2.00000
26 -12.7927 2.00000
27 -12.5755 2.00000
28 -12.4867 2.00000
29 -12.2871 2.00000
30 -12.0713 2.00000
31 -11.7362 2.00000
32 -11.5498 2.00000
33 -11.4615 2.00000
34 -11.3633 2.00000
35 -11.3597 2.00000
36 -10.9772 2.00000
37 -10.5890 2.00000
38 -10.5128 2.00000
39 -10.3034 2.00000
40 -10.1575 2.00000
41 -10.0480 2.00000
42 -9.9062 2.00000
43 -9.8813 2.00000
44 -9.7636 2.00000
45 -9.7062 2.00000
46 -9.6484 2.00000
47 -9.5372 2.00000
48 -9.5294 2.00000
49 -9.4329 2.00000
50 -9.3848 2.00000
51 -9.2723 2.00000
52 -9.2461 2.00000
53 -9.1111 2.00000
54 -9.0698 2.00000
55 -9.0535 2.00000
56 -8.8966 2.00000
57 -8.8482 2.00000
58 -8.6839 2.00000
59 -8.6549 2.00000
60 -8.6180 2.00000
61 -8.4958 2.00000
62 -8.4148 2.00000
63 -8.2170 2.00000
64 -8.1645 2.00000
65 -8.1596 2.00000
66 -8.0409 2.00000
67 -7.9163 2.00000
68 -7.8863 2.00000
69 -7.8673 2.00000
70 -7.7597 2.00000
71 -7.5450 2.00000
72 -7.4744 2.00000
73 -7.4544 2.00000
74 -7.3315 2.00000
75 -7.2195 2.00000
76 -7.1178 2.00000
77 -7.0825 2.00000
78 -6.9907 2.00000
79 -6.8924 2.00000
80 -6.8124 2.00000
81 -6.8074 2.00000
82 -6.6833 2.00000
83 -6.6822 2.00000
84 -6.5137 2.00000
85 -6.1298 2.00000
86 -6.0610 2.00000
87 -5.8976 2.00003
88 -5.8405 2.00014
89 -5.4517 2.06571
90 -5.4203 2.03755
91 -5.3962 1.99321
92 -5.3663 1.90336
93 -0.8365 -0.00000
94 -0.7472 -0.00000
95 -0.4025 -0.00000
96 -0.3138 -0.00000
97 -0.2055 -0.00000
98 -0.1104 -0.00000
99 -0.0344 -0.00000
100 -0.0150 -0.00000
101 0.1595 0.00000
102 0.2428 0.00000
103 0.2589 0.00000
104 0.3402 0.00000
105 0.3899 0.00000
106 0.4011 0.00000
107 0.5069 0.00000
108 0.5303 0.00000
109 0.5509 0.00000
110 0.6195 0.00000
111 0.6325 0.00000
112 0.6685 0.00000
113 0.6906 0.00000
114 0.7091 0.00000
115 0.7628 0.00000
116 0.7870 0.00000
117 0.8055 0.00000
118 0.8247 0.00000
119 0.8433 0.00000
120 0.8690 0.00000
121 0.9068 0.00000
122 0.9202 0.00000
123 0.9569 0.00000
124 1.0526 0.00000
125 1.0760 0.00000
126 1.0805 0.00000
127 1.1048 0.00000
128 1.1176 0.00000
129 1.1535 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.178 13.534 0.001 0.003 -0.001 -0.004 -0.010 0.003
13.534 17.995 0.002 0.004 -0.001 -0.005 -0.014 0.005
0.001 0.002 -4.314 0.001 -0.003 8.442 -0.003 0.005
0.003 0.004 0.001 -4.312 0.001 -0.003 8.437 -0.002
-0.001 -0.001 -0.003 0.001 -4.308 0.005 -0.002 8.430
-0.004 -0.005 8.442 -0.003 0.005 -18.654 0.005 -0.010
-0.010 -0.014 -0.003 8.437 -0.002 0.005 -18.645 0.003
0.003 0.005 0.005 -0.002 8.430 -0.010 0.003 -18.632
total augmentation occupancy for first ion, spin component: 1
7.265 -3.080 0.097 0.199 -0.036 0.014 0.031 -0.006
-3.080 1.333 -0.073 -0.157 0.035 -0.008 -0.017 0.004
0.097 -0.073 1.592 -0.000 -0.005 0.138 -0.003 0.006
0.199 -0.157 -0.000 1.587 0.002 -0.003 0.131 -0.002
-0.036 0.035 -0.005 0.002 1.604 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 0.131 -0.002 -0.000 0.011 -0.000
-0.006 0.004 0.006 -0.002 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 4891.65969 4169.74497 5553.11784 642.73197 -466.02551 1283.94773
Hartree 6871.15848 6294.75761 7806.28319 558.87285 -398.71939 1252.31948
E(xc) -723.91734 -724.24632 -724.09196 0.21864 -0.31498 -0.11105
Local -13751.37499-12454.68704-15329.78464 -1196.92752 844.69130 -2540.02470
n-local -65.02535 -61.71647 -63.36762 -0.73768 0.50483 -2.26326
augment 10.81051 10.17477 9.98135 -0.30543 1.37203 0.02643
Kinetic 2745.90052 2742.64642 2723.60680 -2.94234 19.00071 6.95346
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -8.0257372 -10.5633215 -11.4922891 0.9104915 0.5089981 0.8480927
in kB -1.4287394 -1.8804794 -2.0458539 0.1620854 0.0906117 0.1509772
external PRESSURE = -1.7850242 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
-----------------------------------------------------------------------------------------------
0.997E+02 -.318E+02 -.106E+03 -.986E+02 0.305E+02 0.103E+03 -.112E+01 0.130E+01 0.328E+01 -.106E-03 -.566E-05 0.284E-04
0.588E+02 0.183E+03 0.271E+02 -.585E+02 -.180E+03 -.268E+02 -.341E+00 -.310E+01 -.287E+00 -.156E-04 -.102E-03 -.611E-04
0.155E+03 0.113E+03 0.252E+02 -.153E+03 -.110E+03 -.249E+02 -.171E+01 -.256E+01 -.252E+00 -.341E-04 0.279E-04 0.771E-05
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0.730E+02 -.658E+02 -.109E+03 -.700E+02 0.662E+02 0.109E+03 -.334E+01 -.579E+00 0.294E+00 0.156E-03 -.858E-04 0.955E-04
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0.865E+02 -.195E+02 -.260E+02 -.933E+02 0.218E+02 0.248E+02 0.675E+01 -.229E+01 0.119E+01 -.128E-03 0.531E-04 0.277E-05
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-.390E+02 -.602E+02 0.780E+02 0.421E+02 0.667E+02 -.811E+02 -.322E+01 -.654E+01 0.319E+01 -.417E-05 -.783E-04 -.133E-05
0.135E+02 -.681E+01 -.834E+02 -.135E+02 0.606E+01 0.887E+02 0.223E+00 0.825E+00 -.534E+01 0.281E-04 -.229E-04 0.233E-04
0.378E+02 0.293E+02 0.273E+01 -.408E+02 -.334E+02 -.487E+01 0.249E+01 0.419E+01 0.226E+01 0.697E-04 -.235E-04 0.392E-04
0.432E+02 -.636E+02 -.781E+01 -.458E+02 0.680E+02 0.661E+01 0.254E+01 -.452E+01 0.126E+01 0.375E-04 -.148E-04 0.312E-04
0.110E+02 -.821E+02 0.142E+02 -.112E+02 0.871E+02 -.163E+02 0.187E+00 -.492E+01 0.214E+01 0.732E-05 -.304E-04 0.208E-04
0.391E+01 -.359E+02 -.734E+02 -.368E+01 0.365E+02 0.787E+02 -.218E+00 -.564E+00 -.532E+01 0.821E-05 -.170E-04 0.398E-04
0.619E+02 -.154E+02 -.185E+00 -.666E+02 0.131E+02 -.922E+00 0.475E+01 0.231E+01 0.110E+01 0.161E-04 -.145E-04 0.195E-04
-.359E+02 -.886E+02 0.875E+02 0.379E+02 0.948E+02 -.926E+02 -.205E+01 -.625E+01 0.509E+01 0.678E-05 -.356E-04 -.246E-04
-.374E+02 -.901E+02 -.719E+02 0.377E+02 0.962E+02 0.778E+02 -.311E+00 -.603E+01 -.581E+01 -.132E-04 -.279E-04 0.229E-04
-.471E+02 0.150E+02 0.517E+02 0.477E+02 -.152E+02 -.545E+02 -.701E+00 0.141E+00 0.296E+01 -.570E-05 -.386E-04 0.362E-04
-.721E+02 0.259E+02 -.191E+02 0.746E+02 -.268E+02 0.208E+02 -.245E+01 0.821E+00 -.171E+01 -.552E-04 -.382E-04 0.612E-05
0.365E+02 0.448E+02 0.239E+00 -.392E+02 -.462E+02 0.752E+00 0.264E+01 0.132E+01 -.974E+00 0.739E-04 0.127E-04 0.228E-04
0.596E+01 0.176E+01 0.529E+02 -.649E+01 -.281E-01 -.553E+02 0.546E+00 -.177E+01 0.246E+01 0.560E-04 -.296E-04 0.533E-04
0.353E+02 -.209E+01 -.292E+02 -.377E+02 0.413E+01 0.294E+02 0.234E+01 -.202E+01 -.269E+00 0.115E-03 -.493E-04 0.129E-04
0.172E+02 0.579E+02 -.254E+02 -.183E+02 -.607E+02 0.258E+02 0.106E+01 0.285E+01 -.413E+00 0.840E-04 0.590E-04 -.295E-04
-.281E+02 -.572E+02 -.565E+02 0.293E+02 0.638E+02 0.583E+02 -.121E+01 -.681E+01 -.177E+01 -.299E-04 -.199E-03 -.757E-04
-.760E+02 0.575E+02 -.462E+02 0.815E+02 -.616E+02 0.478E+02 -.562E+01 0.414E+01 -.161E+01 -.154E-03 0.107E-03 -.926E-04
-.711E+02 0.114E+02 0.647E+02 0.764E+02 -.978E+01 -.696E+02 -.521E+01 -.159E+01 0.477E+01 -.201E-04 0.379E-04 0.630E-04
-.354E+02 0.835E+02 -.327E+02 0.373E+02 -.889E+02 0.370E+02 -.194E+01 0.539E+01 -.430E+01 -.977E-05 0.869E-04 0.139E-04
-----------------------------------------------------------------------------------------------
0.318E+02 -.538E+02 -.340E+02 -.107E-12 0.298E-12 -.341E-12 -.318E+02 0.538E+02 0.340E+02 0.162E-02 -.314E-02 0.497E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.40596 10.54559 4.84556 0.005145 -0.023737 -0.000734
7.96134 7.93681 4.12200 -0.004684 -0.027405 0.009540
4.05863 9.11583 3.36926 -0.006127 -0.002438 -0.005231
19.46567 12.79383 7.33617 0.150791 0.031073 0.031524
16.65546 11.65091 7.51465 -0.327431 -0.233592 -0.231226
17.90726 15.51849 7.33711 0.021796 -0.025293 -0.020150
8.01926 9.80008 4.22362 0.060044 -0.003134 -0.000143
5.00619 10.70906 3.63276 -0.007292 -0.007880 0.042245
10.75772 10.79146 5.36699 -0.066190 0.007727 -0.101154
13.36701 9.46901 5.29201 0.264060 0.214209 0.216093
11.18871 8.43956 7.24000 -0.025507 -0.052332 -0.122032
18.29098 11.52109 6.66957 -0.017061 0.034646 -0.170731
19.34279 14.51819 6.65996 0.017519 0.017218 0.002889
19.13232 8.44386 6.57291 0.084658 -0.018321 -0.130541
17.18596 6.41362 5.51598 -0.149208 0.049043 -0.227674
17.01735 7.33319 8.42756 0.166942 -0.123769 0.151652
8.39500 10.43991 2.74607 0.025840 0.004162 -0.000089
9.21316 10.21837 5.28910 -0.137225 -0.011136 -0.004853
5.73333 11.23722 2.22053 -0.023649 0.029999 -0.064462
3.94396 11.92143 4.05224 -0.067662 0.053022 0.016093
18.09081 11.68122 5.02661 0.086651 0.065175 0.137546
18.83960 10.00487 6.98590 0.095531 -0.023812 0.047370
19.20359 14.29175 5.00496 0.027438 0.013580 0.029718
20.76731 15.35035 6.89171 0.004982 -0.001792 -0.094861
11.77857 9.51652 5.98477 -0.107545 -0.097001 -0.005006
10.31519 9.19762 8.51981 0.074479 0.011456 0.009627
13.85108 11.14257 5.25401 0.988925 -0.046137 -0.207236
17.76937 7.40004 6.83746 0.027816 0.099659 0.105276
18.09009 7.70924 9.72383 0.001438 0.101330 0.021236
18.21800 5.15472 4.93668 -0.047943 -0.023692 0.119813
6.05785 9.97320 5.72242 -0.004572 0.012659 0.014258
6.64626 11.56206 5.20511 -0.014041 -0.003956 -0.000642
7.64115 10.86655 2.28881 -0.017356 -0.007494 0.001869
7.80464 7.47089 5.10538 -0.015613 0.000586 0.036221
8.91145 7.55186 3.72182 0.004883 0.010725 -0.016647
7.15756 7.60015 3.44975 -0.002146 -0.007488 -0.009582
3.26336 9.24708 2.61884 0.005720 -0.017284 0.004422
3.58980 8.76701 4.30373 0.009592 0.004450 -0.020025
4.72580 8.31520 3.01574 -0.012291 -0.002465 -0.001521
5.17232 11.69674 1.57424 0.029955 -0.025418 0.037782
3.09080 11.67353 4.43953 0.020336 -0.011568 -0.007841
11.24931 11.18806 4.02318 -0.055155 -0.000371 -0.053747
10.73222 11.96407 6.28497 0.004570 0.023212 0.045968
14.16191 8.50309 6.13251 -0.018612 0.095727 -0.102870
13.47659 9.06359 3.86875 -0.133358 -0.191529 -0.153243
10.24908 7.45443 6.63007 -0.008516 -0.018653 0.055391
12.38320 7.75908 7.81529 -0.017354 0.013465 0.018650
9.37095 9.53160 8.34678 -0.064179 0.007149 -0.012545
10.79471 9.81510 9.17175 0.003725 -0.010395 0.003482
14.73348 11.33979 4.73679 -0.669891 -0.083155 0.214519
13.95333 11.56840 6.17477 -0.038239 0.112302 0.114464
19.29968 12.80671 8.42646 0.137965 0.054265 0.032813
20.48884 12.43158 7.15448 0.152168 0.077472 0.046645
18.49797 12.49594 4.65646 -0.102968 -0.084055 0.087472
16.62535 11.48984 8.60123 0.166931 0.075494 -0.039288
16.13962 10.79803 7.04542 -0.477869 0.086311 0.116627
16.13344 12.58496 7.25455 -0.060314 -0.101775 0.060911
17.88177 16.52637 6.89361 0.014285 -0.006338 0.010101
17.96735 15.63059 8.43156 0.015619 0.003143 -0.017781
16.94359 15.03774 7.11036 0.017079 -0.018748 -0.006447
19.44454 15.03588 4.43130 -0.000580 0.015038 -0.019532
20.77459 16.04111 7.56814 0.017743 0.103958 0.073204
19.47281 8.34740 5.11448 -0.011200 -0.017769 0.085853
20.30950 8.04200 7.39332 0.004909 -0.053729 0.001048
15.92854 5.78217 6.00815 0.005890 -0.011866 0.016595
16.93551 7.27633 4.32145 0.015626 -0.038948 0.055666
15.90465 8.31614 8.55024 -0.030610 0.024504 -0.045850
16.51450 5.93667 8.61351 0.005440 0.069533 -0.031356
18.27224 8.68274 9.96578 -0.016388 -0.129193 -0.020258
18.89581 7.12584 9.94135 -0.056569 0.040869 -0.037385
18.95880 5.38254 4.28100 0.075853 0.012214 -0.070453
18.50383 4.39758 5.55423 0.003002 -0.011707 -0.021447
-----------------------------------------------------------------------------------
total drift: 0.012403 -0.005644 0.011182
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.3293702614 eV
energy without entropy= -383.3792666403 energy(sigma->0) = -383.34600239
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.494 0.013 2.178
2 0.672 1.505 0.017 2.195
3 0.672 1.504 0.017 2.192
4 0.673 1.505 0.013 2.191
5 0.673 1.514 0.017 2.204
6 0.671 1.503 0.017 2.191
7 0.667 0.961 0.334 1.961
8 0.673 0.961 0.320 1.953
9 0.679 0.964 0.269 1.912
10 0.682 0.986 0.236 1.904
11 0.679 0.982 0.235 1.896
12 0.668 0.974 0.344 1.986
13 0.672 0.959 0.318 1.950
14 0.673 0.965 0.275 1.913
15 0.679 0.982 0.237 1.899
16 0.679 0.978 0.235 1.892
17 1.243 2.950 0.010 4.204
18 1.236 2.971 0.005 4.213
19 1.242 2.953 0.010 4.204
20 1.245 2.946 0.010 4.200
21 1.244 2.944 0.010 4.198
22 1.234 2.982 0.004 4.220
23 1.242 2.952 0.010 4.204
24 1.245 2.946 0.011 4.201
25 0.974 2.200 0.006 3.180
26 0.964 2.233 0.014 3.212
27 0.977 2.200 0.015 3.192
28 0.975 2.196 0.006 3.177
29 0.960 2.238 0.014 3.212
30 0.965 2.232 0.014 3.211
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.148 0.006 0.000 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.164
38 0.161 0.002 0.000 0.163
39 0.161 0.002 0.000 0.163
40 0.154 0.006 0.000 0.160
41 0.155 0.006 0.000 0.161
42 0.152 0.001 0.000 0.152
43 0.153 0.001 0.000 0.153
44 0.150 0.001 0.000 0.151
45 0.152 0.001 0.000 0.153
46 0.152 0.001 0.000 0.153
47 0.151 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.155 0.004 0.000 0.159
51 0.162 0.004 0.000 0.166
52 0.159 0.002 0.000 0.162
53 0.159 0.002 0.000 0.161
54 0.148 0.006 0.000 0.154
55 0.161 0.002 0.000 0.164
56 0.161 0.002 0.000 0.163
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.163
59 0.161 0.002 0.000 0.163
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.156 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 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.153
68 0.151 0.001 0.000 0.152
69 0.160 0.004 0.000 0.164
70 0.161 0.004 0.000 0.165
71 0.161 0.004 0.000 0.166
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.12 55.79 3.04 91.95
total amount of memory used by VASP MPI-rank0 563011. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7979. 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): 690.912
User time (sec): 622.008
System time (sec): 68.904
Elapsed time (sec): 693.070
Maximum memory used (kb): 1304584.
Average memory used (kb): N/A
Minor page faults: 370040
Major page faults: 0
Voluntary context switches: 12526