iterations/neb0_image08_iter13_OUTCAR.out output for 43: 3.6A-->1.6A 715(amd-3) Si-CH2H...H2HC-Si two dimer closed (TSS)
Status:
finished
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 01:06:08
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 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
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 0.362 0.526 0.424- 32 1.10 31 1.10 8 1.85 7 1.88
2 0.375 0.417 0.570- 35 1.10 34 1.10 36 1.10 7 1.87
3 0.465 0.515 0.411- 39 1.09 38 1.09 37 1.09 8 1.84
4 0.580 0.357 0.308- 53 1.10 52 1.10 13 1.86 12 1.88
5 0.518 0.394 0.465- 55 1.08 56 1.09 57 1.09 12 1.84
6 0.503 0.257 0.267- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.343 0.492 0.535- 18 1.65 17 1.65 2 1.87 1 1.88
8 0.416 0.571 0.419- 20 1.66 19 1.67 3 1.84 1 1.85
9 0.238 0.476 0.557- 43 1.49 42 1.49 18 1.64 25 1.75
10 0.182 0.393 0.681- 44 1.49 45 1.49 27 1.73 25 1.75
11 0.234 0.327 0.525- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.576 0.389 0.426- 21 1.64 22 1.65 5 1.84 4 1.88
13 0.564 0.268 0.290- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.641 0.510 0.459- 64 1.49 63 1.50 22 1.65 28 1.74
15 0.632 0.619 0.596- 66 1.49 65 1.49 30 1.72 28 1.75
16 0.602 0.645 0.407- 68 1.49 67 1.50 29 1.72 28 1.76
17 0.347 0.553 0.610- 33 0.98 7 1.65
18 0.290 0.470 0.527- 9 1.64 7 1.65
19 0.419 0.612 0.515- 40 0.97 8 1.67
20 0.417 0.620 0.330- 41 0.97 8 1.66
21 0.605 0.341 0.494- 54 0.98 12 1.64
22 0.597 0.466 0.430- 14 1.65 12 1.65
23 0.579 0.229 0.385- 61 0.97 13 1.68
24 0.593 0.231 0.210- 62 0.97 13 1.67
25 0.218 0.397 0.589- 9 1.75 10 1.75 11 1.76
26 0.235 0.340 0.411- 48 1.02 49 1.02 11 1.72
27 0.135 0.441 0.673- 50 1.02 51 1.02 10 1.73
28 0.626 0.591 0.486- 14 1.74 15 1.75 16 1.76
29 0.613 0.626 0.297- 69 1.02 70 1.02 16 1.72
30 0.685 0.639 0.633- 71 1.02 72 1.02 15 1.72
31 0.362 0.485 0.374- 1 1.10
32 0.337 0.563 0.402- 1 1.10
33 0.370 0.585 0.597- 17 0.98
34 0.372 0.376 0.522- 2 1.10
35 0.362 0.398 0.634- 2 1.10
36 0.411 0.428 0.578- 2 1.10
37 0.498 0.538 0.413- 3 1.09
38 0.464 0.483 0.353- 3 1.09
39 0.464 0.483 0.470- 3 1.09
40 0.444 0.641 0.525- 19 0.97
41 0.446 0.627 0.303- 20 0.97
42 0.232 0.522 0.635- 9 1.49
43 0.213 0.503 0.480- 9 1.49
44 0.170 0.321 0.689- 10 1.49
45 0.205 0.417 0.762- 10 1.49
46 0.280 0.306 0.550- 11 1.49
47 0.201 0.274 0.545- 11 1.49
48 0.262 0.364 0.383- 26 1.02
49 0.207 0.350 0.377- 26 1.02
50 0.135 0.489 0.697- 27 1.02
51 0.112 0.435 0.624- 27 1.02
52 0.560 0.389 0.262- 4 1.10
53 0.615 0.362 0.289- 4 1.10
54 0.602 0.294 0.476- 21 0.98
55 0.501 0.424 0.416- 5 1.08
56 0.515 0.420 0.528- 5 1.09
57 0.499 0.347 0.465- 5 1.09
58 0.493 0.204 0.262- 6 1.10
59 0.493 0.282 0.203- 6 1.10
60 0.482 0.280 0.320- 6 1.10
61 0.582 0.181 0.382- 23 0.97
62 0.580 0.227 0.152- 24 0.97
63 0.663 0.482 0.540- 14 1.50
64 0.673 0.510 0.382- 14 1.49
65 0.605 0.681 0.603- 15 1.49
66 0.616 0.566 0.658- 15 1.49
67 0.552 0.644 0.415- 16 1.50
68 0.619 0.714 0.425- 16 1.49
69 0.597 0.588 0.267- 29 1.02
70 0.644 0.630 0.273- 29 1.02
71 0.706 0.602 0.651- 30 1.02
72 0.702 0.678 0.605- 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)
0.362230490 0.525607680 0.423581240
0.375008270 0.416557820 0.569979830
0.464779560 0.515207560 0.411266880
0.579596530 0.357167200 0.308256470
0.518284710 0.393530980 0.464897130
0.502710830 0.257480180 0.266788740
0.343329260 0.492490600 0.534604980
0.416066620 0.570726630 0.418536150
0.238089620 0.476094780 0.557247530
0.182441410 0.393092940 0.680578070
0.234081720 0.327347410 0.524684010
0.576194840 0.389356090 0.425660330
0.563620440 0.268108870 0.290423650
0.641026990 0.510388570 0.458913350
0.632141120 0.619333640 0.596341940
0.601711980 0.645313340 0.407041160
0.346648900 0.552727690 0.609840410
0.290437570 0.470375560 0.526650380
0.419051980 0.612373920 0.515173180
0.417255270 0.620129240 0.330049510
0.604676600 0.341098080 0.493744100
0.597165190 0.465599890 0.430245440
0.578910820 0.229424280 0.384653940
0.593308970 0.231185790 0.210498930
0.218482090 0.397375550 0.588713960
0.235302440 0.339680010 0.411066920
0.134899580 0.441376190 0.673424030
0.625609000 0.591478460 0.486253830
0.612836830 0.625979060 0.297370210
0.684916450 0.639172110 0.632891180
0.362000240 0.485169820 0.373507520
0.337352570 0.562560080 0.401544470
0.370396660 0.584929540 0.596786850
0.371672200 0.375528450 0.521523730
0.362350110 0.398467180 0.634494020
0.410727080 0.427506380 0.578302390
0.497693020 0.538318030 0.412700650
0.463720110 0.482601160 0.353236260
0.463969340 0.483246730 0.469769920
0.444484990 0.641445370 0.524633000
0.446267580 0.627467770 0.303062470
0.232354560 0.521781280 0.635227270
0.212621200 0.502698190 0.479529020
0.169577430 0.321401570 0.688709140
0.205493670 0.417449980 0.762441950
0.279995610 0.305721520 0.549630290
0.200940740 0.274003180 0.545044960
0.261719460 0.363784040 0.383204570
0.206811490 0.350456080 0.377151460
0.134743430 0.488996930 0.697127480
0.112253060 0.435452460 0.623590940
0.560145690 0.388941480 0.262319610
0.614881670 0.362326240 0.288646110
0.601958540 0.294263310 0.475988500
0.501043180 0.423820740 0.416120620
0.514880880 0.419689520 0.528444440
0.499083840 0.347134000 0.465493770
0.493379330 0.204370100 0.262169330
0.493439170 0.281602410 0.203399260
0.482298250 0.280312670 0.319597630
0.581596810 0.181056320 0.382431200
0.580106860 0.227067260 0.151774130
0.663178320 0.481799860 0.539731030
0.672852280 0.510197840 0.382332060
0.604593830 0.681366330 0.602966420
0.615760860 0.566380600 0.657950160
0.551909460 0.644450870 0.414587340
0.618682730 0.714228220 0.425042300
0.596505540 0.587631430 0.267296300
0.644389890 0.629594170 0.273118150
0.706296020 0.601864790 0.650582150
0.701888220 0.678262270 0.605499980
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)
0.36223049 0.52560768 0.42358124
0.37500827 0.41655782 0.56997983
0.46477956 0.51520756 0.41126688
0.57959653 0.35716720 0.30825647
0.51828471 0.39353098 0.46489713
0.50271083 0.25748018 0.26678874
0.34332926 0.49249060 0.53460498
0.41606662 0.57072663 0.41853615
0.23808962 0.47609478 0.55724753
0.18244141 0.39309294 0.68057807
0.23408172 0.32734741 0.52468401
0.57619484 0.38935609 0.42566033
0.56362044 0.26810887 0.29042365
0.64102699 0.51038857 0.45891335
0.63214112 0.61933364 0.59634194
0.60171198 0.64531334 0.40704116
0.34664890 0.55272769 0.60984041
0.29043757 0.47037556 0.52665038
0.41905198 0.61237392 0.51517318
0.41725527 0.62012924 0.33004951
0.60467660 0.34109808 0.49374410
0.59716519 0.46559989 0.43024544
0.57891082 0.22942428 0.38465394
0.59330897 0.23118579 0.21049893
0.21848209 0.39737555 0.58871396
0.23530244 0.33968001 0.41106692
0.13489958 0.44137619 0.67342403
0.62560900 0.59147846 0.48625383
0.61283683 0.62597906 0.29737021
0.68491645 0.63917211 0.63289118
0.36200024 0.48516982 0.37350752
0.33735257 0.56256008 0.40154447
0.37039666 0.58492954 0.59678685
0.37167220 0.37552845 0.52152373
0.36235011 0.39846718 0.63449402
0.41072708 0.42750638 0.57830239
0.49769302 0.53831803 0.41270065
0.46372011 0.48260116 0.35323626
0.46396934 0.48324673 0.46976992
0.44448499 0.64144537 0.52463300
0.44626758 0.62746777 0.30306247
0.23235456 0.52178128 0.63522727
0.21262120 0.50269819 0.47952902
0.16957743 0.32140157 0.68870914
0.20549367 0.41744998 0.76244195
0.27999561 0.30572152 0.54963029
0.20094074 0.27400318 0.54504496
0.26171946 0.36378404 0.38320457
0.20681149 0.35045608 0.37715146
0.13474343 0.48899693 0.69712748
0.11225306 0.43545246 0.62359094
0.56014569 0.38894148 0.26231961
0.61488167 0.36232624 0.28864611
0.60195854 0.29426331 0.47598850
0.50104318 0.42382074 0.41612062
0.51488088 0.41968952 0.52844444
0.49908384 0.34713400 0.46549377
0.49337933 0.20437010 0.26216933
0.49343917 0.28160241 0.20339926
0.48229825 0.28031267 0.31959763
0.58159681 0.18105632 0.38243120
0.58010686 0.22706726 0.15177413
0.66317832 0.48179986 0.53973103
0.67285228 0.51019784 0.38233206
0.60459383 0.68136633 0.60296642
0.61576086 0.56638060 0.65795016
0.55190946 0.64445087 0.41458734
0.61868273 0.71422822 0.42504230
0.59650554 0.58763143 0.26729630
0.64438989 0.62959417 0.27311815
0.70629602 0.60186479 0.65058215
0.70188822 0.67826227 0.60549998
position of ions in cartesian coordinates (Angst):
10.86691470 10.51215360 6.35371860
11.25024810 8.33115640 8.54969745
13.94338680 10.30415120 6.16900320
17.38789590 7.14334400 4.62384705
15.54854130 7.87061960 6.97345695
15.08132490 5.14960360 4.00183110
10.29987780 9.84981200 8.01907470
12.48199860 11.41453260 6.27804225
7.14268860 9.52189560 8.35871295
5.47324230 7.86185880 10.20867105
7.02245160 6.54694820 7.87026015
17.28584520 7.78712180 6.38490495
16.90861320 5.36217740 4.35635475
19.23080970 10.20777140 6.88370025
18.96423360 12.38667280 8.94512910
18.05135940 12.90626680 6.10561740
10.39946700 11.05455380 9.14760615
8.71312710 9.40751120 7.89975570
12.57155940 12.24747840 7.72759770
12.51765810 12.40258480 4.95074265
18.14029800 6.82196160 7.40616150
17.91495570 9.31199780 6.45368160
17.36732460 4.58848560 5.76980910
17.79926910 4.62371580 3.15748395
6.55446270 7.94751100 8.83070940
7.05907320 6.79360020 6.16600380
4.04698740 8.82752380 10.10136045
18.76827000 11.82956920 7.29380745
18.38510490 12.51958120 4.46055315
20.54749350 12.78344220 9.49336770
10.86000720 9.70339640 5.60261280
10.12057710 11.25120160 6.02316705
11.11189980 11.69859080 8.95180275
11.15016600 7.51056900 7.82285595
10.87050330 7.96934360 9.51741030
12.32181240 8.55012760 8.67453585
14.93079060 10.76636060 6.19050975
13.91160330 9.65202320 5.29854390
13.91908020 9.66493460 7.04654880
13.33454970 12.82890740 7.86949500
13.38802740 12.54935540 4.54593705
6.97063680 10.43562560 9.52840905
6.37863600 10.05396380 7.19293530
5.08732290 6.42803140 10.33063710
6.16481010 8.34899960 11.43662925
8.39986830 6.11443040 8.24445435
6.02822220 5.48006360 8.17567440
7.85158380 7.27568080 5.74806855
6.20434470 7.00912160 5.65727190
4.04230290 9.77993860 10.45691220
3.36759180 8.70904920 9.35386410
16.80437070 7.77882960 3.93479415
18.44645010 7.24652480 4.32969165
18.05875620 5.88526620 7.13982750
15.03129540 8.47641480 6.24180930
15.44642640 8.39379040 7.92666660
14.97251520 6.94268000 6.98240655
14.80137990 4.08740200 3.93253995
14.80317510 5.63204820 3.05098890
14.46894750 5.60625340 4.79396445
17.44790430 3.62112640 5.73646800
17.40320580 4.54134520 2.27661195
19.89534960 9.63599720 8.09596545
20.18556840 10.20395680 5.73498090
18.13781490 13.62732660 9.04449630
18.47282580 11.32761200 9.86925240
16.55728380 12.88901740 6.21881010
18.56048190 14.28456440 6.37563450
17.89516620 11.75262860 4.00944450
19.33169670 12.59188340 4.09677225
21.18888060 12.03729580 9.75873225
21.05664660 13.56524540 9.08249970
--------------------------------------------------------------------------------------------------------
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 1508454. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7976. kBytes
fftplans : 324100. kBytes
grid : 807441. kBytes
one-center: 221. kBytes
wavefun : 338716. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 97 NGY = 65 NGZ = 49
(NGX =300 NGY =196 NGZ =160)
gives a total of 308945 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 184.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2387
Maximum index for augmentation-charges 4253 (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 : 322
total energy-change (2. order) : 0.1511322E+04 (-0.4357527E+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 = 15749.29584590
-Hartree energ DENC = -21260.57545189
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.45799005
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.00395663
eigenvalues EBANDS = -1047.70261558
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1511.32176404 eV
energy without entropy = 1511.32572067 energy(sigma->0) = 1511.32308292
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.1257822E+04 (-0.1179984E+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 = 15749.29584590
-Hartree energ DENC = -21260.57545189
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.45799005
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01770620
eigenvalues EBANDS = -2305.54623232
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 253.49981013 eV
energy without entropy = 253.48210393 energy(sigma->0) = 253.49390806
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 356
total energy-change (2. order) :-0.6113016E+03 (-0.6068626E+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 = 15749.29584590
-Hartree energ DENC = -21260.57545189
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.45799005
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02317037
eigenvalues EBANDS = -2916.85326673
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -357.80176011 eV
energy without entropy = -357.82493048 energy(sigma->0) = -357.80948357
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.7533510E+02 (-0.7499079E+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 = 15749.29584590
-Hartree energ DENC = -21260.57545189
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.45799005
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03041278
eigenvalues EBANDS = -2992.19560526
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.13685623 eV
energy without entropy = -433.16726901 energy(sigma->0) = -433.14699382
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.1720780E+01 (-0.1717821E+01)
number of electron 184.0000040 magnetization
augmentation part 8.2967428 magnetization
Broyden mixing:
rms(total) = 0.42816E+01 rms(broyden)= 0.42790E+01
rms(prec ) = 0.44416E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15749.29584590
-Hartree energ DENC = -21260.57545189
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.45799005
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03052830
eigenvalues EBANDS = -2993.91650070
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.85763615 eV
energy without entropy = -434.88816445 energy(sigma->0) = -434.86781225
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.4625060E+02 (-0.1498376E+02)
number of electron 184.0000037 magnetization
augmentation part 6.4058837 magnetization
Broyden mixing:
rms(total) = 0.20907E+01 rms(broyden)= 0.20899E+01
rms(prec ) = 0.21287E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1540
1.1540
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15749.29584590
-Hartree energ DENC = -21687.41038136
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.79056466
PAW double counting = 10168.27660258 -10022.81283397
entropy T*S EENTRO = 0.04220247
eigenvalues EBANDS = -2541.03074518
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.60703929 eV
energy without entropy = -388.64924176 energy(sigma->0) = -388.62110678
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.3560098E+01 (-0.1263929E+01)
number of electron 184.0000038 magnetization
augmentation part 6.1115390 magnetization
Broyden mixing:
rms(total) = 0.10438E+01 rms(broyden)= 0.10435E+01
rms(prec ) = 0.10687E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2951
1.2951 1.2951
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15749.29584590
-Hartree energ DENC = -21829.13918839
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 458.05827798
PAW double counting = 15140.74759476 -14996.02718257
entropy T*S EENTRO = 0.04350782
eigenvalues EBANDS = -2403.26750216
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.04694106 eV
energy without entropy = -385.09044887 energy(sigma->0) = -385.06144366
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1423604E+01 (-0.2546432E+00)
number of electron 184.0000039 magnetization
augmentation part 6.2074249 magnetization
Broyden mixing:
rms(total) = 0.42643E+00 rms(broyden)= 0.42636E+00
rms(prec ) = 0.44469E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4738
2.2668 1.0772 1.0772
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15749.29584590
-Hartree energ DENC = -21900.33379135
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 462.05911618
PAW double counting = 17427.94072577 -17283.43910499
entropy T*S EENTRO = 0.02184147
eigenvalues EBANDS = -2334.40967606
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.62333748 eV
energy without entropy = -383.64517895 energy(sigma->0) = -383.63061797
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.5566170E+00 (-0.6400667E-01)
number of electron 184.0000039 magnetization
augmentation part 6.1779498 magnetization
Broyden mixing:
rms(total) = 0.10471E+00 rms(broyden)= 0.10457E+00
rms(prec ) = 0.12451E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3665
2.2964 1.1736 0.9981 0.9981
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15749.29584590
-Hartree energ DENC = -21980.37531922
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.18794188
PAW double counting = 19103.48201059 -18959.28329224
entropy T*S EENTRO = 0.03367968
eigenvalues EBANDS = -2257.64929271
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.06672052 eV
energy without entropy = -383.10040020 energy(sigma->0) = -383.07794708
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.4379391E-01 (-0.2940585E-01)
number of electron 184.0000039 magnetization
augmentation part 6.1668618 magnetization
Broyden mixing:
rms(total) = 0.77056E-01 rms(broyden)= 0.76945E-01
rms(prec ) = 0.92415E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2749
2.2360 1.4095 1.0346 1.0346 0.6601
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15749.29584590
-Hartree energ DENC = -21999.73724877
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.74033710
PAW double counting = 19184.19231827 -19039.95757408
entropy T*S EENTRO = 0.03202104
eigenvalues EBANDS = -2238.83033167
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.02292661 eV
energy without entropy = -383.05494766 energy(sigma->0) = -383.03360030
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.2365453E-01 (-0.3270035E-02)
number of electron 184.0000039 magnetization
augmentation part 6.1646983 magnetization
Broyden mixing:
rms(total) = 0.59940E-01 rms(broyden)= 0.59898E-01
rms(prec ) = 0.74227E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2923
2.2901 1.3246 0.9109 0.9109 1.1587 1.1587
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15749.29584590
-Hartree energ DENC = -22011.62688270
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.95610245
PAW double counting = 19164.76880092 -19020.48293953
entropy T*S EENTRO = 0.03969572
eigenvalues EBANDS = -2227.19160044
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.99927209 eV
energy without entropy = -383.03896780 energy(sigma->0) = -383.01250399
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) : 0.1394586E-01 (-0.7330963E-02)
number of electron 184.0000039 magnetization
augmentation part 6.1628610 magnetization
Broyden mixing:
rms(total) = 0.69759E-01 rms(broyden)= 0.69557E-01
rms(prec ) = 0.82653E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2970
2.2992 2.2992 1.1595 1.1595 0.9653 0.5981 0.5981
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15749.29584590
-Hartree energ DENC = -22025.08097333
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.23535340
PAW double counting = 19181.60714814 -19037.29002067
entropy T*S EENTRO = 0.03832112
eigenvalues EBANDS = -2214.03270638
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.98532622 eV
energy without entropy = -383.02364734 energy(sigma->0) = -382.99809993
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.1439907E-01 (-0.7657252E-02)
number of electron 184.0000039 magnetization
augmentation part 6.1635593 magnetization
Broyden mixing:
rms(total) = 0.29750E-01 rms(broyden)= 0.29406E-01
rms(prec ) = 0.39760E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2721
2.5194 2.5194 1.1161 1.1161 0.9114 0.9114 0.5415 0.5415
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15749.29584590
-Hartree energ DENC = -22041.33507246
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.50069452
PAW double counting = 19153.36925889 -19008.99375182
entropy T*S EENTRO = 0.04029688
eigenvalues EBANDS = -2198.08990465
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.97092715 eV
energy without entropy = -383.01122403 energy(sigma->0) = -382.98435945
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) :-0.9403147E-03 (-0.1784720E-02)
number of electron 184.0000039 magnetization
augmentation part 6.1615657 magnetization
Broyden mixing:
rms(total) = 0.24197E-01 rms(broyden)= 0.24131E-01
rms(prec ) = 0.32061E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2761
2.6871 2.6871 1.1425 1.1425 1.0590 0.8997 0.8997 0.4837 0.4837
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15749.29584590
-Hartree energ DENC = -22049.40262135
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.62572955
PAW double counting = 19143.69817889 -18999.31045439
entropy T*S EENTRO = 0.03866270
eigenvalues EBANDS = -2190.15891437
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.97186747 eV
energy without entropy = -383.01053017 energy(sigma->0) = -382.98475504
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.7338069E-02 (-0.2026497E-02)
number of electron 184.0000039 magnetization
augmentation part 6.1598418 magnetization
Broyden mixing:
rms(total) = 0.31834E-01 rms(broyden)= 0.31719E-01
rms(prec ) = 0.37672E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2625
3.2072 2.5285 1.1520 1.1520 1.0282 1.0282 0.7977 0.7977 0.4669 0.4669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15749.29584590
-Hartree energ DENC = -22058.42262463
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.73328121
PAW double counting = 19124.45500149 -18980.05406377
entropy T*S EENTRO = 0.04168106
eigenvalues EBANDS = -2181.27003240
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.97920554 eV
energy without entropy = -383.02088659 energy(sigma->0) = -382.99309922
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.3498464E-02 (-0.7562223E-03)
number of electron 184.0000039 magnetization
augmentation part 6.1591639 magnetization
Broyden mixing:
rms(total) = 0.11689E-01 rms(broyden)= 0.11619E-01
rms(prec ) = 0.16833E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2908
3.4562 2.5017 1.3397 1.3397 1.0621 0.9544 0.9544 0.8359 0.8359 0.4594
0.4594
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15749.29584590
-Hartree energ DENC = -22064.00938850
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.79737675
PAW double counting = 19117.74025870 -18973.33372972
entropy T*S EENTRO = 0.03952502
eigenvalues EBANDS = -2175.75429776
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.98270400 eV
energy without entropy = -383.02222902 energy(sigma->0) = -382.99587901
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.1216812E-01 (-0.2810427E-03)
number of electron 184.0000039 magnetization
augmentation part 6.1586645 magnetization
Broyden mixing:
rms(total) = 0.70116E-02 rms(broyden)= 0.69966E-02
rms(prec ) = 0.10765E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4123
4.4783 2.4824 2.2934 1.0049 1.0049 1.0873 1.0873 1.0503 0.7728 0.7728
0.4567 0.4567
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15749.29584590
-Hartree energ DENC = -22070.66620169
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.84671654
PAW double counting = 19110.71107159 -18966.30460771
entropy T*S EENTRO = 0.03934732
eigenvalues EBANDS = -2169.15874966
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.99487212 eV
energy without entropy = -383.03421943 energy(sigma->0) = -383.00798789
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.1103749E-01 (-0.2146988E-03)
number of electron 184.0000039 magnetization
augmentation part 6.1584873 magnetization
Broyden mixing:
rms(total) = 0.50198E-02 rms(broyden)= 0.50021E-02
rms(prec ) = 0.68640E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5037
5.4172 2.5769 2.3704 1.4767 1.1456 1.1456 0.9792 0.9792 0.9977 0.7716
0.7716 0.4581 0.4581
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15749.29584590
-Hartree energ DENC = -22077.46330251
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.88676920
PAW double counting = 19102.21655565 -18957.80771319
entropy T*S EENTRO = 0.03915409
eigenvalues EBANDS = -2162.41492435
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.00590961 eV
energy without entropy = -383.04506370 energy(sigma->0) = -383.01896097
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.8920789E-02 (-0.9434671E-04)
number of electron 184.0000039 magnetization
augmentation part 6.1589158 magnetization
Broyden mixing:
rms(total) = 0.53158E-02 rms(broyden)= 0.52921E-02
rms(prec ) = 0.63203E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5165
6.0346 2.5897 2.5897 1.3016 1.3016 1.2625 0.9439 0.9439 0.9490 0.9490
0.7239 0.7239 0.4588 0.4588
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15749.29584590
-Hartree energ DENC = -22080.12540070
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.88735750
PAW double counting = 19102.14391516 -18957.73329926
entropy T*S EENTRO = 0.03967993
eigenvalues EBANDS = -2159.76463453
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.01483040 eV
energy without entropy = -383.05451033 energy(sigma->0) = -383.02805704
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.4642653E-02 (-0.2304194E-04)
number of electron 184.0000039 magnetization
augmentation part 6.1585951 magnetization
Broyden mixing:
rms(total) = 0.27296E-02 rms(broyden)= 0.27063E-02
rms(prec ) = 0.34525E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5978
6.7191 3.1330 2.4631 1.9471 1.2230 1.2230 1.0102 1.0102 0.9545 0.9545
0.8023 0.8023 0.8068 0.4591 0.4591
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15749.29584590
-Hartree energ DENC = -22081.07112465
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.88570322
PAW double counting = 19105.93755677 -18961.52706378
entropy T*S EENTRO = 0.03927008
eigenvalues EBANDS = -2158.82136619
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.01947305 eV
energy without entropy = -383.05874313 energy(sigma->0) = -383.03256308
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.5193628E-02 (-0.3999902E-04)
number of electron 184.0000039 magnetization
augmentation part 6.1585854 magnetization
Broyden mixing:
rms(total) = 0.24209E-02 rms(broyden)= 0.24165E-02
rms(prec ) = 0.28001E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6211
7.2301 3.3915 2.3857 1.7556 1.7556 1.2254 0.9643 0.9643 1.0444 1.0444
0.8824 0.8824 0.7462 0.7462 0.4590 0.4590
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15749.29584590
-Hartree energ DENC = -22081.65907948
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.87644230
PAW double counting = 19110.42501251 -18966.01362266
entropy T*S EENTRO = 0.03933334
eigenvalues EBANDS = -2158.23030419
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.02466668 eV
energy without entropy = -383.06400002 energy(sigma->0) = -383.03777780
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.1849793E-02 (-0.1408394E-04)
number of electron 184.0000039 magnetization
augmentation part 6.1585370 magnetization
Broyden mixing:
rms(total) = 0.96592E-03 rms(broyden)= 0.95858E-03
rms(prec ) = 0.12432E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6792
7.6735 3.8780 2.4297 2.4297 1.6017 1.2953 1.0024 1.0024 1.0872 1.0872
0.9147 0.9147 0.8245 0.7438 0.7438 0.4590 0.4590
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15749.29584590
-Hartree energ DENC = -22081.81196257
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.87272471
PAW double counting = 19111.11864689 -18966.70691667
entropy T*S EENTRO = 0.03940528
eigenvalues EBANDS = -2158.07596562
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.02651647 eV
energy without entropy = -383.06592176 energy(sigma->0) = -383.03965157
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 284
total energy-change (2. order) :-0.1632627E-02 (-0.8794406E-05)
number of electron 184.0000039 magnetization
augmentation part 6.1584447 magnetization
Broyden mixing:
rms(total) = 0.71284E-03 rms(broyden)= 0.71135E-03
rms(prec ) = 0.85999E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7156
8.0279 4.4418 2.5540 2.5540 1.5286 1.5286 1.0063 1.0063 1.1109 1.0366
1.0366 0.9295 0.9295 0.8137 0.7293 0.7293 0.4590 0.4590
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15749.29584590
-Hartree energ DENC = -22081.87037120
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.86890845
PAW double counting = 19111.42567460 -18967.01373580
entropy T*S EENTRO = 0.03939145
eigenvalues EBANDS = -2158.01556810
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.02814910 eV
energy without entropy = -383.06754055 energy(sigma->0) = -383.04127959
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) :-0.5536228E-03 (-0.2162412E-05)
number of electron 184.0000039 magnetization
augmentation part 6.1584045 magnetization
Broyden mixing:
rms(total) = 0.45385E-03 rms(broyden)= 0.45357E-03
rms(prec ) = 0.55004E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7387
8.2414 4.7146 2.6495 2.6495 1.7415 1.7415 1.0015 1.0015 1.1452 1.1452
1.0967 0.9197 0.9197 0.8394 0.8394 0.7355 0.7355 0.4590 0.4590
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15749.29584590
-Hartree energ DENC = -22081.91287620
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.86848078
PAW double counting = 19111.22711153 -18966.81531056
entropy T*S EENTRO = 0.03940171
eigenvalues EBANDS = -2157.97306147
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.02870272 eV
energy without entropy = -383.06810443 energy(sigma->0) = -383.04183663
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.3110988E-03 (-0.9713608E-06)
number of electron 184.0000039 magnetization
augmentation part 6.1584201 magnetization
Broyden mixing:
rms(total) = 0.34236E-03 rms(broyden)= 0.34220E-03
rms(prec ) = 0.40843E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7661
8.4422 5.1897 2.7936 2.5183 1.9457 1.9457 1.0265 1.0265 1.1799 1.1467
1.1467 0.9351 0.9351 0.9323 0.9323 0.8299 0.7391 0.7391 0.4590 0.4590
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15749.29584590
-Hartree energ DENC = -22081.92009772
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.86811147
PAW double counting = 19110.28108877 -18965.86937555
entropy T*S EENTRO = 0.03940785
eigenvalues EBANDS = -2157.96570015
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.02901382 eV
energy without entropy = -383.06842167 energy(sigma->0) = -383.04214977
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1454686E-03 (-0.6848208E-06)
number of electron 184.0000039 magnetization
augmentation part 6.1584410 magnetization
Broyden mixing:
rms(total) = 0.18293E-03 rms(broyden)= 0.18209E-03
rms(prec ) = 0.22909E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7717
8.5855 5.2780 2.8362 2.4906 2.1568 2.1568 1.0466 1.0466 1.1202 1.1202
1.1843 1.1843 0.9416 0.9416 0.4590 0.4590 0.9341 0.9341 0.8547 0.7375
0.7375
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15749.29584590
-Hartree energ DENC = -22081.93047504
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.86830630
PAW double counting = 19110.20312002 -18965.79148927
entropy T*S EENTRO = 0.03939123
eigenvalues EBANDS = -2157.95556403
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.02915929 eV
energy without entropy = -383.06855052 energy(sigma->0) = -383.04228970
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.8135982E-04 (-0.2760216E-06)
number of electron 184.0000039 magnetization
augmentation part 6.1584391 magnetization
Broyden mixing:
rms(total) = 0.16617E-03 rms(broyden)= 0.16608E-03
rms(prec ) = 0.19217E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8070
8.7748 5.6866 3.4380 2.3948 2.3948 1.8209 1.3788 1.3788 1.2799 1.2799
1.0269 1.0269 0.9446 0.9446 0.4590 0.4590 0.9561 0.9561 0.8361 0.8361
0.7403 0.7403
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15749.29584590
-Hartree energ DENC = -22081.93265031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.86837097
PAW double counting = 19110.07491235 -18965.66330571
entropy T*S EENTRO = 0.03938870
eigenvalues EBANDS = -2157.95350815
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.02924065 eV
energy without entropy = -383.06862935 energy(sigma->0) = -383.04237022
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.4511819E-04 (-0.2431708E-06)
number of electron 184.0000039 magnetization
augmentation part 6.1584268 magnetization
Broyden mixing:
rms(total) = 0.13299E-03 rms(broyden)= 0.13279E-03
rms(prec ) = 0.14858E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7939
8.8191 5.7822 3.5070 2.4468 2.4468 1.7831 1.7831 1.1077 1.1077 1.0372
1.0372 1.1735 1.1735 1.1406 0.4590 0.4590 0.9218 0.9218 0.9227 0.9227
0.8284 0.7392 0.7392
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15749.29584590
-Hartree energ DENC = -22081.93069180
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.86841203
PAW double counting = 19110.06060861 -18965.64897913
entropy T*S EENTRO = 0.03938353
eigenvalues EBANDS = -2157.95557051
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.02928577 eV
energy without entropy = -383.06866930 energy(sigma->0) = -383.04241361
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.1316226E-04 (-0.6984196E-07)
number of electron 184.0000039 magnetization
augmentation part 6.1584289 magnetization
Broyden mixing:
rms(total) = 0.75687E-04 rms(broyden)= 0.75558E-04
rms(prec ) = 0.88201E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8374
8.8994 6.1560 4.0025 2.5629 2.5629 1.8919 1.8919 1.4176 1.4176 1.0231
1.0231 1.1582 1.1582 0.4590 0.4590 0.9449 0.9449 1.0521 0.9426 0.9426
0.8539 0.8539 0.7396 0.7396
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15749.29584590
-Hartree energ DENC = -22081.92758101
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.86831253
PAW double counting = 19110.11592571 -18965.70427969
entropy T*S EENTRO = 0.03938699
eigenvalues EBANDS = -2157.95861496
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.02929893 eV
energy without entropy = -383.06868593 energy(sigma->0) = -383.04242793
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.1433935E-04 (-0.6928497E-07)
number of electron 184.0000039 magnetization
augmentation part 6.1584307 magnetization
Broyden mixing:
rms(total) = 0.51674E-04 rms(broyden)= 0.51605E-04
rms(prec ) = 0.59848E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8329
8.9536 6.3045 4.1819 2.6101 2.6101 1.9154 1.9154 1.3868 1.3868 1.1690
1.1690 1.0394 1.0394 1.2010 0.4590 0.4590 0.9438 0.9438 0.9944 0.9944
0.9119 0.9119 0.8418 0.7395 0.7395
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15749.29584590
-Hartree energ DENC = -22081.92535839
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.86828968
PAW double counting = 19110.14650463 -18965.73484585
entropy T*S EENTRO = 0.03938519
eigenvalues EBANDS = -2157.96084004
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.02931327 eV
energy without entropy = -383.06869846 energy(sigma->0) = -383.04244167
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.6433367E-05 (-0.2649643E-07)
number of electron 184.0000039 magnetization
augmentation part 6.1584307 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15749.29584590
-Hartree energ DENC = -22081.92312684
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.86821724
PAW double counting = 19110.17611148 -18965.76444029
entropy T*S EENTRO = 0.03938781
eigenvalues EBANDS = -2157.96302060
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.02931970 eV
energy without entropy = -383.06870751 energy(sigma->0) = -383.04244897
--------------------------------------------------------------------------------------------------------
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 -57.6437 2 -57.5517 3 -57.7143 4 -57.7280 5 -57.3689
6 -58.0517 7 -93.2047 8 -93.3680 9 -93.3044 10 -93.0175
11 -92.9719 12 -93.1598 13 -93.6156 14 -93.3408 15 -93.0356
16 -93.2280 17 -79.4986 18 -79.9341 19 -80.4357 20 -80.1262
21 -79.5026 22 -79.9972 23 -80.5154 24 -80.2989 25 -72.1828
26 -72.3650 27 -72.5093 28 -72.1892 29 -72.6951 30 -72.3923
31 -41.7626 32 -41.7261 33 -43.5528 34 -41.3633 35 -41.3071
36 -41.3863 37 -41.7677 38 -41.8820 39 -41.7638 40 -44.7828
41 -44.5521 42 -40.0634 43 -39.9659 44 -40.0220 45 -40.0181
46 -39.9326 47 -40.0078 48 -43.0759 49 -43.0899 50 -43.2018
51 -43.2169 52 -41.8750 53 -41.7770 54 -43.6407 55 -41.5674
56 -41.4538 57 -41.4781 58 -41.8319 59 -41.8875 60 -41.8229
61 -44.8181 62 -44.7313 63 -40.0768 64 -40.0563 65 -40.1091
66 -40.0723 67 -40.1863 68 -40.1924 69 -43.4152 70 -43.3782
71 -43.1030 72 -43.1118
E-fermi : -5.3568 XC(G=0): -1.0290 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0761 2.00000
2 -24.9527 2.00000
3 -24.5155 2.00000
4 -24.4363 2.00000
5 -24.3018 2.00000
6 -24.2292 2.00000
7 -23.7769 2.00000
8 -23.7058 2.00000
9 -20.8814 2.00000
10 -20.6919 2.00000
11 -20.5534 2.00000
12 -20.5080 2.00000
13 -19.8308 2.00000
14 -19.7404 2.00000
15 -17.5206 2.00000
16 -17.3195 2.00000
17 -16.9806 2.00000
18 -16.7468 2.00000
19 -16.4711 2.00000
20 -16.3127 2.00000
21 -13.7610 2.00000
22 -13.7451 2.00000
23 -13.4797 2.00000
24 -13.3363 2.00000
25 -13.0502 2.00000
26 -12.9824 2.00000
27 -12.5490 2.00000
28 -12.4307 2.00000
29 -12.4154 2.00000
30 -12.3515 2.00000
31 -11.8257 2.00000
32 -11.7809 2.00000
33 -11.7789 2.00000
34 -11.6195 2.00000
35 -11.5204 2.00000
36 -11.4838 2.00000
37 -10.7631 2.00000
38 -10.6663 2.00000
39 -10.3905 2.00000
40 -10.3454 2.00000
41 -10.1551 2.00000
42 -10.0504 2.00000
43 -9.9080 2.00000
44 -9.8696 2.00000
45 -9.8302 2.00000
46 -9.8198 2.00000
47 -9.7522 2.00000
48 -9.6702 2.00000
49 -9.5507 2.00000
50 -9.5259 2.00000
51 -9.4570 2.00000
52 -9.3834 2.00000
53 -9.2711 2.00000
54 -9.2044 2.00000
55 -9.1497 2.00000
56 -9.0552 2.00000
57 -8.8685 2.00000
58 -8.8280 2.00000
59 -8.7907 2.00000
60 -8.6702 2.00000
61 -8.6269 2.00000
62 -8.4652 2.00000
63 -8.3570 2.00000
64 -8.2779 2.00000
65 -8.2472 2.00000
66 -8.1786 2.00000
67 -8.0715 2.00000
68 -7.9809 2.00000
69 -7.8587 2.00000
70 -7.8040 2.00000
71 -7.7628 2.00000
72 -7.5810 2.00000
73 -7.5032 2.00000
74 -7.4143 2.00000
75 -7.3400 2.00000
76 -7.2697 2.00000
77 -7.2390 2.00000
78 -7.2179 2.00000
79 -7.0993 2.00000
80 -7.0400 2.00000
81 -6.8839 2.00000
82 -6.8207 2.00000
83 -6.7389 2.00000
84 -6.5032 2.00000
85 -6.3006 2.00000
86 -6.2738 2.00000
87 -6.0703 2.00001
88 -5.9297 2.00039
89 -5.8650 2.00193
90 -5.5847 2.06841
91 -5.5428 2.03242
92 -5.4906 1.89685
93 -0.9638 -0.00000
94 -0.6942 -0.00000
95 -0.5976 -0.00000
96 -0.4770 -0.00000
97 -0.3085 -0.00000
98 -0.2762 -0.00000
99 -0.1110 -0.00000
100 -0.0132 0.00000
101 0.0446 0.00000
102 0.1692 0.00000
103 0.2029 0.00000
104 0.2394 0.00000
105 0.2850 0.00000
106 0.3384 0.00000
107 0.4012 0.00000
108 0.4223 0.00000
109 0.4875 0.00000
110 0.5267 0.00000
111 0.5333 0.00000
112 0.5698 0.00000
113 0.6258 0.00000
114 0.6728 0.00000
115 0.7032 0.00000
116 0.7251 0.00000
117 0.7469 0.00000
118 0.7828 0.00000
119 0.8160 0.00000
120 0.8572 0.00000
121 0.8687 0.00000
122 0.8887 0.00000
123 0.9054 0.00000
124 0.9362 0.00000
125 0.9818 0.00000
126 1.0295 0.00000
127 1.0548 0.00000
128 1.0723 0.00000
129 1.0898 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
10.184 13.542 0.000 -0.003 -0.001 -0.001 0.011 0.004
13.542 18.007 0.001 -0.004 -0.002 -0.002 0.014 0.006
0.000 0.001 -4.319 -0.002 0.003 8.452 0.004 -0.005
-0.003 -0.004 -0.002 -4.315 -0.001 0.004 8.443 0.002
-0.001 -0.002 0.003 -0.001 -4.315 -0.005 0.002 8.443
-0.001 -0.002 8.452 0.004 -0.005 -18.673 -0.008 0.009
0.011 0.014 0.004 8.443 0.002 -0.008 -18.657 -0.004
0.004 0.006 -0.005 0.002 8.443 0.009 -0.004 -18.657
total augmentation occupancy for first ion, spin component: 1
7.307 -3.104 0.036 -0.197 -0.115 0.005 -0.031 -0.018
-3.104 1.344 -0.027 0.159 0.086 -0.003 0.017 0.010
0.036 -0.027 1.595 -0.006 0.004 0.138 0.004 -0.006
-0.197 0.159 -0.006 1.604 -0.006 0.004 0.129 0.002
-0.115 0.086 0.004 -0.006 1.604 -0.006 0.002 0.129
0.005 -0.003 0.138 0.004 -0.006 0.012 0.001 -0.001
-0.031 0.017 0.004 0.129 0.002 0.001 0.011 0.000
-0.018 0.010 -0.006 0.002 0.129 -0.001 0.000 0.011
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 3072.19721 5829.11317 6847.97300 1256.41580 1101.74576 -1020.70781
Hartree 5126.97299 7864.16082 9090.78457 1030.59827 936.41082 -973.20635
E(xc) -724.74467 -724.25543 -724.87007 0.61155 0.41264 0.03499
Local -10178.71447-15657.17115-17943.20555 -2243.94520 -2023.59880 2006.53222
n-local -63.64145 -64.15041 -65.88322 1.10840 0.50703 0.66536
augment 10.02928 9.36616 11.76641 -2.24258 -0.59315 -0.50376
Kinetic 2737.73502 2723.63103 2760.69493 -45.70376 -15.37761 -12.05938
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.4033329 -6.5430650 -9.9771927 -3.1575251 -0.4933144 0.7552728
in kB -1.3179391 -1.1647945 -1.7761369 -0.5621017 -0.0878197 0.1344534
external PRESSURE = -1.4196235 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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-.586E+02 0.207E+02 -.401E+02 0.600E+02 -.220E+02 0.425E+02 -.137E+01 0.124E+01 -.248E+01 -.811E-06 -.834E-04 -.618E-05
-.711E+02 0.127E+01 0.335E+02 0.730E+02 -.129E+01 -.359E+02 -.198E+01 0.819E-02 0.235E+01 0.101E-04 -.296E-04 -.336E-04
0.111E+02 -.527E+02 -.265E+02 -.128E+02 0.553E+02 0.268E+02 0.169E+01 -.254E+01 -.274E+00 -.110E-03 0.443E-04 -.769E-05
0.180E+00 0.129E+02 -.526E+02 -.122E+01 -.151E+02 0.546E+02 0.104E+01 0.219E+01 -.195E+01 -.953E-04 -.650E-04 0.323E-04
0.253E+02 -.380E+02 0.165E+01 -.283E+02 0.380E+02 -.142E+01 0.298E+01 0.761E-02 -.234E+00 -.631E-04 0.212E-04 -.281E-04
-.229E+02 -.655E+02 0.759E+00 0.239E+02 0.683E+02 -.230E+00 -.102E+01 -.286E+01 -.540E+00 -.409E-04 0.348E-04 -.436E-04
0.179E+02 0.312E+02 0.669E+02 -.215E+02 -.367E+02 -.702E+02 0.354E+01 0.539E+01 0.327E+01 -.155E-04 0.224E-04 -.195E-04
-.901E+02 -.259E+02 0.536E+02 0.968E+02 0.265E+02 -.563E+02 -.669E+01 -.597E+00 0.264E+01 -.468E-04 -.536E-06 -.166E-04
-.792E+02 0.412E+02 -.379E+02 0.837E+02 -.464E+02 0.398E+02 -.447E+01 0.521E+01 -.197E+01 0.126E-03 -.167E-03 0.393E-04
-.679E+02 -.731E+02 0.137E+02 0.714E+02 0.785E+02 -.165E+02 -.354E+01 -.553E+01 0.278E+01 0.948E-04 0.149E-03 -.986E-04
-----------------------------------------------------------------------------------------------
-.410E+02 0.190E+02 0.939E+02 0.114E-12 0.711E-12 -.146E-12 0.410E+02 -.191E+02 -.939E+02 -.321E-02 -.184E-02 -.104E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.86691 10.51215 6.35372 -0.070115 0.057295 -0.003653
11.25025 8.33116 8.54970 0.009009 -0.003551 -0.003760
13.94339 10.30415 6.16900 -0.137563 0.139350 0.192225
17.38790 7.14334 4.62385 0.092527 -0.027911 -0.050723
15.54854 7.87062 6.97346 -0.204549 -0.017253 -0.319401
15.08132 5.14960 4.00183 0.003221 0.006634 0.001038
10.29988 9.84981 8.01907 -0.027539 -0.002953 0.031281
12.48200 11.41453 6.27804 0.243294 -0.029620 -0.117353
7.14269 9.52190 8.35871 -0.001016 -0.030282 0.000169
5.47324 7.86186 10.20867 0.004178 -0.001233 -0.004635
7.02245 6.54695 7.87026 -0.010124 0.018001 -0.001786
17.28585 7.78712 6.38490 -0.022614 -0.160404 0.160362
16.90861 5.36218 4.35635 -0.006276 -0.039827 -0.006748
19.23081 10.20777 6.88370 0.054076 0.009931 0.074579
18.96423 12.38667 8.94513 0.048440 0.030259 0.110942
18.05136 12.90627 6.10562 0.008732 -0.018116 0.103241
10.39947 11.05455 9.14761 -0.010677 -0.003806 0.002545
8.71313 9.40751 7.89976 0.015785 0.003125 -0.000113
12.57156 12.24748 7.72760 -0.171324 0.197792 0.055539
12.51766 12.40258 4.95074 -0.220446 0.379816 -0.161339
18.14030 6.82196 7.40616 0.502131 -0.107730 0.032737
17.91496 9.31200 6.45368 0.043496 0.002356 0.005058
17.36732 4.58849 5.76981 0.001811 -0.010668 -0.010783
17.79927 4.62372 3.15748 0.004236 0.004465 -0.017001
6.55446 7.94751 8.83071 -0.001002 0.004444 -0.006460
7.05907 6.79360 6.16600 -0.004295 -0.004633 -0.002626
4.04699 8.82752 10.10136 0.003031 0.000666 0.001824
18.76827 11.82957 7.29381 -0.072810 0.023511 -0.199886
18.38510 12.51958 4.46055 0.009779 0.003988 0.023627
20.54749 12.78344 9.49337 0.056095 0.023517 -0.008649
10.86001 9.70340 5.60261 0.039086 0.052409 -0.000570
10.12058 11.25120 6.02317 -0.213595 0.015093 -0.033308
11.11190 11.69859 8.95180 0.004431 0.004963 0.009097
11.15017 7.51057 7.82286 0.000869 -0.000286 0.001179
10.87050 7.96934 9.51741 -0.002891 0.006402 -0.005117
12.32181 8.55013 8.67454 -0.004301 -0.001792 -0.005540
14.93079 10.76636 6.19051 0.203135 0.388143 -0.044208
13.91160 9.65202 5.29854 -0.165939 -0.133004 -0.375968
13.91908 9.66493 7.04655 -0.152908 -0.147710 0.275571
13.33455 12.82891 7.86950 0.014768 0.037967 0.018432
13.38803 12.54936 4.54594 -0.078834 0.012273 0.036268
6.97064 10.43563 9.52841 0.001109 0.002295 -0.001027
6.37864 10.05396 7.19294 -0.001667 0.002463 -0.006252
5.08732 6.42803 10.33064 0.000411 -0.006550 0.006071
6.16481 8.34900 11.43663 0.002713 0.005839 0.002609
8.39987 6.11443 8.24445 0.007809 -0.004676 -0.000767
6.02822 5.48006 8.17567 -0.005675 -0.008398 0.001250
7.85158 7.27568 5.74807 -0.003735 -0.000992 0.000724
6.20434 7.00912 5.65727 0.004433 -0.000367 0.003159
4.04230 9.77994 10.45691 -0.000597 -0.005118 -0.004624
3.36759 8.70905 9.35386 0.004706 0.000730 0.005841
16.80437 7.77883 3.93479 0.011023 0.012559 0.057703
18.44645 7.24652 4.32969 0.039834 -0.017995 -0.078670
18.05876 5.88527 7.13983 0.076240 -0.175508 0.040049
15.03130 8.47641 6.24181 -0.080099 0.093105 -0.231596
15.44643 8.39379 7.92667 0.057810 -0.076235 0.275076
14.97252 6.94268 6.98241 0.224206 -0.423771 0.253269
14.80138 4.08740 3.93254 0.009761 -0.002978 0.002366
14.80318 5.63205 3.05099 -0.003898 -0.001020 0.005609
14.46895 5.60625 4.79396 0.001661 -0.001084 0.002079
17.44790 3.62113 5.73647 0.004813 0.026550 -0.001179
17.40321 4.54135 2.27661 0.002423 0.001254 0.005809
19.89535 9.63600 8.09597 -0.031155 -0.001881 -0.046935
20.18557 10.20396 5.73498 -0.031218 -0.010438 0.003051
18.13781 13.62733 9.04450 -0.002730 0.003032 -0.017881
18.47283 11.32761 9.86925 -0.007476 -0.018575 0.007722
16.55728 12.88902 6.21881 0.015530 -0.001353 -0.002404
18.56048 14.28456 6.37563 -0.008930 -0.030944 -0.010854
17.89517 11.75263 4.00944 -0.052186 -0.046352 -0.034781
19.33170 12.59188 4.09677 0.049296 0.013333 -0.010813
21.18888 12.03730 9.75873 -0.037515 0.054571 -0.021631
21.05665 13.56525 9.08250 -0.030212 -0.063118 0.040942
-----------------------------------------------------------------------------------
total drift: 0.020547 -0.026410 -0.001889
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.0293197048 eV
energy without entropy= -383.0687075136 energy(sigma->0) = -383.04244897
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.671 1.499 0.013 2.183
2 0.672 1.504 0.017 2.193
3 0.679 1.535 0.018 2.232
4 0.672 1.494 0.013 2.179
5 0.678 1.536 0.018 2.231
6 0.672 1.504 0.017 2.192
7 0.666 0.959 0.335 1.960
8 0.675 0.980 0.332 1.986
9 0.675 0.965 0.272 1.912
10 0.678 0.982 0.237 1.898
11 0.680 0.981 0.235 1.895
12 0.670 0.976 0.346 1.992
13 0.672 0.958 0.318 1.948
14 0.674 0.965 0.271 1.910
15 0.678 0.983 0.239 1.901
16 0.679 0.977 0.237 1.893
17 1.244 2.948 0.011 4.203
18 1.233 2.980 0.004 4.217
19 1.242 2.953 0.010 4.205
20 1.245 2.948 0.011 4.203
21 1.245 2.953 0.011 4.209
22 1.236 2.972 0.005 4.212
23 1.242 2.951 0.010 4.203
24 1.245 2.945 0.010 4.200
25 0.976 2.189 0.006 3.171
26 0.963 2.236 0.014 3.213
27 0.962 2.237 0.014 3.213
28 0.974 2.198 0.006 3.178
29 0.963 2.237 0.014 3.214
30 0.963 2.235 0.014 3.212
31 0.159 0.002 0.000 0.161
32 0.159 0.002 0.000 0.161
33 0.149 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 0.163 0.002 0.000 0.165
38 0.165 0.002 0.000 0.167
39 0.165 0.002 0.000 0.168
40 0.154 0.006 0.000 0.161
41 0.154 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 0.152 0.001 0.000 0.152
45 0.151 0.001 0.000 0.152
46 0.152 0.001 0.000 0.152
47 0.152 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 0.161 0.004 0.000 0.165
51 0.161 0.004 0.000 0.165
52 0.159 0.002 0.000 0.162
53 0.159 0.002 0.000 0.161
54 0.150 0.006 0.000 0.156
55 0.167 0.003 0.000 0.170
56 0.163 0.002 0.000 0.165
57 0.163 0.002 0.000 0.165
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.164
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.151 0.001 0.000 0.152
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.152 0.001 0.000 0.152
67 0.152 0.001 0.000 0.153
68 0.152 0.001 0.000 0.152
69 0.161 0.004 0.000 0.165
70 0.161 0.004 0.000 0.165
71 0.160 0.004 0.000 0.164
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.14 55.89 3.07 92.09
total amount of memory used by VASP MPI-rank0 1508454. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7976. kBytes
fftplans : 324100. kBytes
grid : 807441. kBytes
one-center: 221. kBytes
wavefun : 338716. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 310.582
User time (sec): 306.398
System time (sec): 4.183
Elapsed time (sec): 310.684
Maximum memory used (kb): 2893624.
Average memory used (kb): N/A
Minor page faults: 240935
Major page faults: 0
Voluntary context switches: 3311