./iterations/neb0_image08_iter7_OUTCAR.out output for 42: 3.3A-->1.3A 712(amd-3) Si-CH3H...HO-Si two dimer closed (TSS for CH3...OH)
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 00:05:57
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 0.371 0.581 0.411- 32 1.10 31 1.10 8 1.87 7 1.88
2 0.367 0.469 0.557- 36 1.10 34 1.10 35 1.10 7 1.87
3 0.462 0.508 0.392- 37 1.06 39 1.08 38 1.08 8 1.87
4 0.620 0.612 0.352- 52 1.10 53 1.10 12 1.85 13 1.86
5 0.587 0.518 0.504- 56 1.10 55 1.10 57 1.10 12 1.86
6 0.632 0.718 0.505- 60 1.10 59 1.10 58 1.10 13 1.87
7 0.348 0.554 0.522- 18 1.65 17 1.66 2 1.87 1 1.88
8 0.433 0.590 0.407- 20 1.68 19 1.70 3 1.87 1 1.87
9 0.243 0.557 0.556- 43 1.49 42 1.50 18 1.64 25 1.75
10 0.201 0.470 0.698- 45 1.49 44 1.49 27 1.73 25 1.75
11 0.224 0.411 0.515- 46 1.49 47 1.49 26 1.72 25 1.76
12 0.578 0.550 0.389- 21 1.62 22 1.64 4 1.85 5 1.86
13 0.614 0.701 0.388- 24 1.66 23 1.69 4 1.86 6 1.87
14 0.571 0.425 0.249- 63 1.49 64 1.49 22 1.64 28 1.73
15 0.539 0.290 0.316- 66 1.49 65 1.49 30 1.72 28 1.76
16 0.638 0.321 0.317- 67 1.49 68 1.49 29 1.72 28 1.76
17 0.361 0.611 0.598- 33 0.98 7 1.66
18 0.293 0.552 0.515- 9 1.64 7 1.65
19 0.446 0.627 0.506- 40 0.97 8 1.70
20 0.446 0.643 0.324- 41 0.98 8 1.68
21 0.531 0.589 0.383- 54 1.00 12 1.62
22 0.577 0.485 0.322- 12 1.64 14 1.64
23 0.559 0.716 0.377- 61 0.97 13 1.69
24 0.642 0.750 0.318- 62 0.97 13 1.66
25 0.223 0.478 0.590- 9 1.75 10 1.75 11 1.76
26 0.218 0.432 0.405- 48 1.02 49 1.02 11 1.72
27 0.150 0.509 0.718- 50 1.02 51 1.02 10 1.73
28 0.583 0.347 0.292- 14 1.73 16 1.76 15 1.76
29 0.679 0.368 0.266- 69 1.02 70 1.02 16 1.72
30 0.516 0.247 0.229- 71 1.02 72 1.02 15 1.72
31 0.361 0.545 0.359- 1 1.10
32 0.356 0.629 0.394- 1 1.10
33 0.391 0.629 0.588- 17 0.98
34 0.358 0.430 0.507- 2 1.10
35 0.351 0.455 0.620- 2 1.10
36 0.403 0.467 0.567- 2 1.10
37 0.497 0.517 0.389- 3 1.06
38 0.454 0.486 0.329- 3 1.08
39 0.457 0.474 0.448- 3 1.08
40 0.477 0.641 0.512- 19 0.97
41 0.478 0.645 0.311- 20 0.98
42 0.241 0.601 0.636- 9 1.50
43 0.214 0.585 0.485- 9 1.49
44 0.194 0.397 0.712- 10 1.49
45 0.232 0.499 0.764- 10 1.49
46 0.267 0.374 0.521- 11 1.49
47 0.186 0.366 0.542- 11 1.49
48 0.245 0.447 0.369- 26 1.02
49 0.190 0.455 0.383- 26 1.02
50 0.149 0.559 0.733- 27 1.02
51 0.122 0.495 0.684- 27 1.02
52 0.653 0.594 0.370- 4 1.10
53 0.619 0.613 0.278- 4 1.10
54 0.530 0.639 0.379- 21 1.00
55 0.619 0.491 0.507- 5 1.10
56 0.561 0.482 0.524- 5 1.10
57 0.588 0.558 0.554- 5 1.10
58 0.627 0.771 0.524- 6 1.10
59 0.667 0.706 0.515- 6 1.10
60 0.613 0.687 0.553- 6 1.10
61 0.548 0.761 0.374- 23 0.97
62 0.659 0.786 0.343- 24 0.97
63 0.523 0.423 0.220- 14 1.49
64 0.600 0.441 0.172- 14 1.49
65 0.559 0.240 0.377- 15 1.49
66 0.503 0.328 0.359- 15 1.49
67 0.647 0.327 0.415- 16 1.49
68 0.641 0.250 0.289- 16 1.49
69 0.692 0.408 0.297- 29 1.02
70 0.682 0.371 0.199- 29 1.02
71 0.493 0.271 0.188- 30 1.02
72 0.533 0.212 0.195- 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)
0.371405010 0.580596090 0.411285470
0.367090860 0.468645620 0.556678490
0.462222970 0.507810050 0.392478500
0.619643120 0.612229440 0.351691410
0.587301380 0.517709010 0.504075530
0.631856860 0.717748410 0.505407040
0.348208550 0.553768920 0.521930810
0.433315840 0.589703230 0.406896150
0.242774220 0.556521910 0.556225960
0.200623710 0.470190230 0.697841820
0.223655550 0.410817130 0.515329210
0.577955950 0.549832210 0.389232260
0.613817280 0.700680420 0.388236510
0.570540040 0.424790340 0.249015070
0.539466300 0.290420180 0.315684030
0.637702850 0.321378290 0.317388360
0.361300460 0.610595840 0.597962050
0.293226530 0.552004600 0.514999040
0.445859320 0.626570740 0.505772510
0.445620720 0.643424430 0.323998240
0.530924200 0.589409110 0.383492380
0.577030170 0.485415510 0.321951200
0.558789340 0.715660250 0.376687390
0.641533640 0.750031220 0.318422650
0.223079380 0.478472100 0.590421560
0.217577860 0.432098720 0.404953640
0.150185670 0.509231930 0.717981110
0.583151830 0.346778550 0.292092730
0.678778490 0.367542060 0.266220740
0.515545180 0.247265380 0.228633360
0.361491400 0.544742920 0.359021530
0.355780780 0.628876290 0.394273230
0.391170830 0.628971680 0.588329900
0.358409960 0.430047010 0.507340630
0.351371170 0.454811840 0.620381600
0.403423270 0.467391060 0.566560190
0.497030730 0.517062960 0.389414360
0.454084610 0.485921940 0.328544300
0.457263670 0.474183050 0.447720330
0.476761230 0.640629670 0.512275570
0.477514670 0.645073350 0.311050400
0.241050100 0.600793630 0.636499020
0.213900710 0.584724780 0.484588270
0.193922180 0.397089570 0.712142530
0.232179550 0.499386250 0.763899000
0.266944790 0.374257130 0.521168220
0.186060650 0.366100270 0.541923080
0.244572810 0.446629810 0.368845880
0.189555730 0.455376530 0.382714170
0.149425870 0.558824330 0.733012830
0.122162390 0.495481610 0.684439120
0.652823600 0.593939080 0.370408220
0.618622320 0.612988100 0.278060730
0.529857620 0.639365240 0.378799000
0.619412350 0.491205940 0.506693740
0.561195640 0.482223640 0.524327550
0.588230740 0.558269640 0.553627750
0.626607620 0.770518080 0.523598620
0.667443680 0.706343130 0.514783540
0.612896940 0.687189180 0.553198100
0.548429680 0.761495740 0.373791170
0.659382980 0.785739500 0.343435870
0.522994750 0.422923460 0.220374990
0.599858340 0.440917540 0.171660800
0.559490180 0.239731480 0.376773850
0.502749360 0.328470510 0.358870320
0.646979850 0.327471850 0.414860220
0.641486070 0.249975800 0.289254960
0.692001210 0.408410350 0.296552520
0.681730250 0.370555820 0.198810440
0.493445790 0.270592750 0.187754980
0.533023000 0.211891780 0.194784900
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)
0.37140501 0.58059609 0.41128547
0.36709086 0.46864562 0.55667849
0.46222297 0.50781005 0.39247850
0.61964312 0.61222944 0.35169141
0.58730138 0.51770901 0.50407553
0.63185686 0.71774841 0.50540704
0.34820855 0.55376892 0.52193081
0.43331584 0.58970323 0.40689615
0.24277422 0.55652191 0.55622596
0.20062371 0.47019023 0.69784182
0.22365555 0.41081713 0.51532921
0.57795595 0.54983221 0.38923226
0.61381728 0.70068042 0.38823651
0.57054004 0.42479034 0.24901507
0.53946630 0.29042018 0.31568403
0.63770285 0.32137829 0.31738836
0.36130046 0.61059584 0.59796205
0.29322653 0.55200460 0.51499904
0.44585932 0.62657074 0.50577251
0.44562072 0.64342443 0.32399824
0.53092420 0.58940911 0.38349238
0.57703017 0.48541551 0.32195120
0.55878934 0.71566025 0.37668739
0.64153364 0.75003122 0.31842265
0.22307938 0.47847210 0.59042156
0.21757786 0.43209872 0.40495364
0.15018567 0.50923193 0.71798111
0.58315183 0.34677855 0.29209273
0.67877849 0.36754206 0.26622074
0.51554518 0.24726538 0.22863336
0.36149140 0.54474292 0.35902153
0.35578078 0.62887629 0.39427323
0.39117083 0.62897168 0.58832990
0.35840996 0.43004701 0.50734063
0.35137117 0.45481184 0.62038160
0.40342327 0.46739106 0.56656019
0.49703073 0.51706296 0.38941436
0.45408461 0.48592194 0.32854430
0.45726367 0.47418305 0.44772033
0.47676123 0.64062967 0.51227557
0.47751467 0.64507335 0.31105040
0.24105010 0.60079363 0.63649902
0.21390071 0.58472478 0.48458827
0.19392218 0.39708957 0.71214253
0.23217955 0.49938625 0.76389900
0.26694479 0.37425713 0.52116822
0.18606065 0.36610027 0.54192308
0.24457281 0.44662981 0.36884588
0.18955573 0.45537653 0.38271417
0.14942587 0.55882433 0.73301283
0.12216239 0.49548161 0.68443912
0.65282360 0.59393908 0.37040822
0.61862232 0.61298810 0.27806073
0.52985762 0.63936524 0.37879900
0.61941235 0.49120594 0.50669374
0.56119564 0.48222364 0.52432755
0.58823074 0.55826964 0.55362775
0.62660762 0.77051808 0.52359862
0.66744368 0.70634313 0.51478354
0.61289694 0.68718918 0.55319810
0.54842968 0.76149574 0.37379117
0.65938298 0.78573950 0.34343587
0.52299475 0.42292346 0.22037499
0.59985834 0.44091754 0.17166080
0.55949018 0.23973148 0.37677385
0.50274936 0.32847051 0.35887032
0.64697985 0.32747185 0.41486022
0.64148607 0.24997580 0.28925496
0.69200121 0.40841035 0.29655252
0.68173025 0.37055582 0.19881044
0.49344579 0.27059275 0.18775498
0.53302300 0.21189178 0.19478490
position of ions in cartesian coordinates (Angst):
11.14215030 11.61192180 6.16928205
11.01272580 9.37291240 8.35017735
13.86668910 10.15620100 5.88717750
18.58929360 12.24458880 5.27537115
17.61904140 10.35418020 7.56113295
18.95570580 14.35496820 7.58110560
10.44625650 11.07537840 7.82896215
12.99947520 11.79406460 6.10344225
7.28322660 11.13043820 8.34338940
6.01871130 9.40380460 10.46762730
6.70966650 8.21634260 7.72993815
17.33867850 10.99664420 5.83848390
18.41451840 14.01360840 5.82354765
17.11620120 8.49580680 3.73522605
16.18398900 5.80840360 4.73526045
19.13108550 6.42756580 4.76082540
10.83901380 12.21191680 8.96943075
8.79679590 11.04009200 7.72498560
13.37577960 12.53141480 7.58658765
13.36862160 12.86848860 4.85997360
15.92772600 11.78818220 5.75238570
17.31090510 9.70831020 4.82926800
16.76368020 14.31320500 5.65031085
19.24600920 15.00062440 4.77633975
6.69238140 9.56944200 8.85632340
6.52733580 8.64197440 6.07430460
4.50557010 10.18463860 10.76971665
17.49455490 6.93557100 4.38139095
20.36335470 7.35084120 3.99331110
15.46635540 4.94530760 3.42950040
10.84474200 10.89485840 5.38532295
10.67342340 12.57752580 5.91409845
11.73512490 12.57943360 8.82494850
10.75229880 8.60094020 7.61010945
10.54113510 9.09623680 9.30572400
12.10269810 9.34782120 8.49840285
14.91092190 10.34125920 5.84121540
13.62253830 9.71843880 4.92816450
13.71791010 9.48366100 6.71580495
14.30283690 12.81259340 7.68413355
14.32544010 12.90146700 4.66575600
7.23150300 12.01587260 9.54748530
6.41702130 11.69449560 7.26882405
5.81766540 7.94179140 10.68213795
6.96538650 9.98772500 11.45848500
8.00834370 7.48514260 7.81752330
5.58181950 7.32200540 8.12884620
7.33718430 8.93259620 5.53268820
5.68667190 9.10753060 5.74071255
4.48277610 11.17648660 10.99519245
3.66487170 9.90963220 10.26658680
19.58470800 11.87878160 5.55612330
18.55866960 12.25976200 4.17091095
15.89572860 12.78730480 5.68198500
18.58237050 9.82411880 7.60040610
16.83586920 9.64447280 7.86491325
17.64692220 11.16539280 8.30441625
18.79822860 15.41036160 7.85397930
20.02331040 14.12686260 7.72175310
18.38690820 13.74378360 8.29797150
16.45289040 15.22991480 5.60686755
19.78148940 15.71479000 5.15153805
15.68984250 8.45846920 3.30562485
17.99575020 8.81835080 2.57491200
16.78470540 4.79462960 5.65160775
15.08248080 6.56941020 5.38305480
19.40939550 6.54943700 6.22290330
19.24458210 4.99951600 4.33882440
20.76003630 8.16820700 4.44828780
20.45190750 7.41111640 2.98215660
14.80337370 5.41185500 2.81632470
15.99069000 4.23783560 2.92177350
--------------------------------------------------------------------------------------------------------
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 1508450. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7972. 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 2382
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 : 306
total energy-change (2. order) : 0.1633524E+04 (-0.4228647E+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 = 16710.83140816
-Hartree energ DENC = -22222.44362622
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.71175030
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02262662
eigenvalues EBANDS = -925.44808334
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1633.52402770 eV
energy without entropy = 1633.50140109 energy(sigma->0) = 1633.51648550
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.1324943E+04 (-0.1244939E+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 = 16710.83140816
-Hartree energ DENC = -22222.44362622
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.71175030
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.00233373
eigenvalues EBANDS = -2250.37081156
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 308.58100660 eV
energy without entropy = 308.57867286 energy(sigma->0) = 308.58022869
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 356
total energy-change (2. order) :-0.6622559E+03 (-0.6576391E+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 = 16710.83140816
-Hartree energ DENC = -22222.44362622
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.71175030
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02566471
eigenvalues EBANDS = -2912.65002257
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -353.67487344 eV
energy without entropy = -353.70053814 energy(sigma->0) = -353.68342834
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.7911925E+02 (-0.7882665E+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 = 16710.83140816
-Hartree energ DENC = -22222.44362622
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.71175030
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03290407
eigenvalues EBANDS = -2991.77651072
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -432.79412222 eV
energy without entropy = -432.82702630 energy(sigma->0) = -432.80509025
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.1802517E+01 (-0.1799427E+01)
number of electron 184.0000072 magnetization
augmentation part 8.2960612 magnetization
Broyden mixing:
rms(total) = 0.42731E+01 rms(broyden)= 0.42706E+01
rms(prec ) = 0.44331E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16710.83140816
-Hartree energ DENC = -22222.44362622
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.71175030
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03329650
eigenvalues EBANDS = -2993.57942051
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.59663958 eV
energy without entropy = -434.62993609 energy(sigma->0) = -434.60773842
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.4618265E+02 (-0.1483270E+02)
number of electron 184.0000061 magnetization
augmentation part 6.4195473 magnetization
Broyden mixing:
rms(total) = 0.20837E+01 rms(broyden)= 0.20830E+01
rms(prec ) = 0.21220E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1572
1.1572
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16710.83140816
-Hartree energ DENC = -22647.59309828
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.94180101
PAW double counting = 10150.25458620 -10004.78142118
entropy T*S EENTRO = 0.04357833
eigenvalues EBANDS = -2542.35254985
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.41399001 eV
energy without entropy = -388.45756835 energy(sigma->0) = -388.42851613
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) : 0.3567086E+01 (-0.1279243E+01)
number of electron 184.0000059 magnetization
augmentation part 6.1189539 magnetization
Broyden mixing:
rms(total) = 0.10377E+01 rms(broyden)= 0.10375E+01
rms(prec ) = 0.10626E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2949
1.2949 1.2949
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16710.83140816
-Hartree energ DENC = -22789.89683651
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 458.21444228
PAW double counting = 15115.50519069 -14970.79538704
entropy T*S EENTRO = 0.04676522
eigenvalues EBANDS = -2403.99419283
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.84690444 eV
energy without entropy = -384.89366965 energy(sigma->0) = -384.86249284
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.1421712E+01 (-0.2141523E+00)
number of electron 184.0000059 magnetization
augmentation part 6.2191410 magnetization
Broyden mixing:
rms(total) = 0.42041E+00 rms(broyden)= 0.42036E+00
rms(prec ) = 0.43907E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4899
2.3074 1.0811 1.0811
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16710.83140816
-Hartree energ DENC = -22861.92835167
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 462.16576320
PAW double counting = 17354.29280377 -17209.79701265
entropy T*S EENTRO = 0.02693938
eigenvalues EBANDS = -2334.25844815
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42519237 eV
energy without entropy = -383.45213176 energy(sigma->0) = -383.43417217
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.5727768E+00 (-0.6649342E-01)
number of electron 184.0000058 magnetization
augmentation part 6.1849667 magnetization
Broyden mixing:
rms(total) = 0.97493E-01 rms(broyden)= 0.97383E-01
rms(prec ) = 0.11714E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3808
2.2967 1.0094 1.0094 1.2076
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16710.83140816
-Hartree energ DENC = -22946.76777005
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.45152930
PAW double counting = 19079.33942045 -18935.16602436
entropy T*S EENTRO = 0.04082045
eigenvalues EBANDS = -2252.82350507
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.85241552 eV
energy without entropy = -382.89323598 energy(sigma->0) = -382.86602234
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) : 0.4259650E-01 (-0.2213349E-01)
number of electron 184.0000058 magnetization
augmentation part 6.1748898 magnetization
Broyden mixing:
rms(total) = 0.81410E-01 rms(broyden)= 0.81301E-01
rms(prec ) = 0.97752E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2548
2.2653 1.3807 1.0156 1.0156 0.5970
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16710.83140816
-Hartree energ DENC = -22965.75761417
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.88720619
PAW double counting = 19110.97889481 -18966.75343322
entropy T*S EENTRO = 0.03986568
eigenvalues EBANDS = -2234.27785205
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.80981902 eV
energy without entropy = -382.84968469 energy(sigma->0) = -382.82310758
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.2228302E-01 (-0.5793095E-02)
number of electron 184.0000058 magnetization
augmentation part 6.1751887 magnetization
Broyden mixing:
rms(total) = 0.59781E-01 rms(broyden)= 0.59691E-01
rms(prec ) = 0.75760E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2330
2.0114 1.9883 1.0771 1.0771 0.6219 0.6219
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16710.83140816
-Hartree energ DENC = -22975.47659666
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.04505256
PAW double counting = 19103.19789708 -18958.93212504
entropy T*S EENTRO = 0.04263040
eigenvalues EBANDS = -2224.73750810
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.78753600 eV
energy without entropy = -382.83016640 energy(sigma->0) = -382.80174613
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1764587E-01 (-0.9085791E-02)
number of electron 184.0000058 magnetization
augmentation part 6.1744593 magnetization
Broyden mixing:
rms(total) = 0.67103E-01 rms(broyden)= 0.66832E-01
rms(prec ) = 0.79938E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2455
2.2777 2.2777 1.1448 1.1448 0.9957 0.4699 0.4080
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16710.83140816
-Hartree energ DENC = -22990.64855362
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29147165
PAW double counting = 19089.91969292 -18945.60325444
entropy T*S EENTRO = 0.04062932
eigenvalues EBANDS = -2209.84298972
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.76989013 eV
energy without entropy = -382.81051945 energy(sigma->0) = -382.78343324
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.1828560E-01 (-0.6056139E-02)
number of electron 184.0000058 magnetization
augmentation part 6.1746231 magnetization
Broyden mixing:
rms(total) = 0.28497E-01 rms(broyden)= 0.28205E-01
rms(prec ) = 0.39748E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2801
2.6202 2.6202 1.0818 1.0818 0.9546 0.9546 0.5861 0.3418
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16710.83140816
-Hartree energ DENC = -23006.78116039
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.57019150
PAW double counting = 19092.69404638 -18948.33925894
entropy T*S EENTRO = 0.04271199
eigenvalues EBANDS = -2194.01124882
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.75160452 eV
energy without entropy = -382.79431651 energy(sigma->0) = -382.76584185
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.6919179E-03 (-0.1611902E-02)
number of electron 184.0000058 magnetization
augmentation part 6.1714414 magnetization
Broyden mixing:
rms(total) = 0.19086E-01 rms(broyden)= 0.19033E-01
rms(prec ) = 0.27783E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2725
2.8404 2.6396 1.0848 1.0848 1.0672 0.8747 0.8747 0.6492 0.3369
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16710.83140816
-Hartree energ DENC = -23020.68054239
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.77369298
PAW double counting = 19076.13751805 -18931.76174075
entropy T*S EENTRO = 0.04243206
eigenvalues EBANDS = -2180.33538630
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.75091261 eV
energy without entropy = -382.79334467 energy(sigma->0) = -382.76505663
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.6891641E-02 (-0.1847222E-02)
number of electron 184.0000058 magnetization
augmentation part 6.1690152 magnetization
Broyden mixing:
rms(total) = 0.25272E-01 rms(broyden)= 0.25195E-01
rms(prec ) = 0.30779E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2898
3.3918 2.5473 1.2528 1.2528 1.0172 1.0172 0.9340 0.5748 0.5748 0.3350
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16710.83140816
-Hartree energ DENC = -23029.23395677
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.86866110
PAW double counting = 19062.84920266 -18918.46652132
entropy T*S EENTRO = 0.04317845
eigenvalues EBANDS = -2171.89148212
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.75780425 eV
energy without entropy = -382.80098269 energy(sigma->0) = -382.77219706
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.6722868E-02 (-0.1578369E-02)
number of electron 184.0000058 magnetization
augmentation part 6.1687795 magnetization
Broyden mixing:
rms(total) = 0.13851E-01 rms(broyden)= 0.13729E-01
rms(prec ) = 0.17946E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3849
4.0106 2.3975 2.1061 1.0406 1.0406 1.1535 1.1535 0.8968 0.5494 0.5494
0.3355
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16710.83140816
-Hartree energ DENC = -23037.34473360
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.93169207
PAW double counting = 19042.33518111 -18897.94255544
entropy T*S EENTRO = 0.04483802
eigenvalues EBANDS = -2163.86206302
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.76452712 eV
energy without entropy = -382.80936514 energy(sigma->0) = -382.77947312
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1253210E-01 (-0.5264724E-03)
number of electron 184.0000058 magnetization
augmentation part 6.1688178 magnetization
Broyden mixing:
rms(total) = 0.70587E-02 rms(broyden)= 0.70357E-02
rms(prec ) = 0.97569E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4004
4.5674 2.3723 2.3723 1.0645 1.0645 1.1139 1.1139 0.8555 0.8555 0.5446
0.5446 0.3354
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16710.83140816
-Hartree energ DENC = -23045.88658918
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.99300324
PAW double counting = 19036.09682837 -18891.70378359
entropy T*S EENTRO = 0.04712565
eigenvalues EBANDS = -2155.39675745
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.77705921 eV
energy without entropy = -382.82418486 energy(sigma->0) = -382.79276776
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.6041421E-02 (-0.2787313E-03)
number of electron 184.0000058 magnetization
augmentation part 6.1687997 magnetization
Broyden mixing:
rms(total) = 0.72404E-02 rms(broyden)= 0.72283E-02
rms(prec ) = 0.91746E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3372
4.6960 2.3741 2.3741 1.0588 1.0588 1.0879 1.0879 0.7965 0.7965 0.6614
0.5281 0.5281 0.3355
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16710.83140816
-Hartree energ DENC = -23049.03426838
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.00309379
PAW double counting = 19034.09793408 -18889.70407989
entropy T*S EENTRO = 0.04952114
eigenvalues EBANDS = -2152.26841512
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.78310063 eV
energy without entropy = -382.83262178 energy(sigma->0) = -382.79960768
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 356
total energy-change (2. order) :-0.3171036E-02 (-0.6131579E-04)
number of electron 184.0000058 magnetization
augmentation part 6.1689555 magnetization
Broyden mixing:
rms(total) = 0.67693E-02 rms(broyden)= 0.67621E-02
rms(prec ) = 0.87026E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2895
4.6925 2.3783 2.3783 1.0936 1.0936 1.0900 1.0900 0.8190 0.8190 0.5473
0.5473 0.3354 0.5846 0.5846
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16710.83140816
-Hartree energ DENC = -23050.10172233
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.00153636
PAW double counting = 19035.95882168 -18891.56386640
entropy T*S EENTRO = 0.05099646
eigenvalues EBANDS = -2151.20515119
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.78627167 eV
energy without entropy = -382.83726813 energy(sigma->0) = -382.80327049
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.2078226E-02 (-0.2206194E-04)
number of electron 184.0000058 magnetization
augmentation part 6.1687499 magnetization
Broyden mixing:
rms(total) = 0.68052E-02 rms(broyden)= 0.68010E-02
rms(prec ) = 0.88106E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2807
4.6717 2.3816 2.3816 0.7335 1.1416 1.1416 1.0818 1.0818 0.8311 0.8311
0.7548 0.7548 0.5442 0.5442 0.3354
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16710.83140816
-Hartree energ DENC = -23050.68871416
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.00142143
PAW double counting = 19038.60928972 -18894.21458154
entropy T*S EENTRO = 0.05236851
eigenvalues EBANDS = -2150.62124760
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.78834990 eV
energy without entropy = -382.84071840 energy(sigma->0) = -382.80580607
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.1713608E-03 (-0.8503804E-05)
number of electron 184.0000058 magnetization
augmentation part 6.1686417 magnetization
Broyden mixing:
rms(total) = 0.66615E-02 rms(broyden)= 0.66613E-02
rms(prec ) = 0.86034E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2830
4.7498 2.3957 2.3957 1.2684 1.1738 1.1738 1.0834 1.0834 0.8046 0.8046
0.8687 0.8687 0.5441 0.5441 0.3354 0.4345
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16710.83140816
-Hartree energ DENC = -23050.59865068
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.00197952
PAW double counting = 19038.97495290 -18894.58045436
entropy T*S EENTRO = 0.05190471
eigenvalues EBANDS = -2150.71102436
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.78817854 eV
energy without entropy = -382.84008324 energy(sigma->0) = -382.80548010
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.2480026E-03 (-0.9763367E-05)
number of electron 184.0000058 magnetization
augmentation part 6.1688046 magnetization
Broyden mixing:
rms(total) = 0.62149E-02 rms(broyden)= 0.62140E-02
rms(prec ) = 0.80750E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4576
5.4479 2.7774 2.4805 2.4805 1.0879 1.0879 1.1769 1.1769 1.1513 1.0731
1.0731 0.8961 0.8961 0.3354 0.5440 0.5440 0.5499
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16710.83140816
-Hartree energ DENC = -23050.71883276
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.00219900
PAW double counting = 19038.26845863 -18893.87330527
entropy T*S EENTRO = 0.05109760
eigenvalues EBANDS = -2150.59115749
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.78842654 eV
energy without entropy = -382.83952414 energy(sigma->0) = -382.80545907
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 380
total energy-change (2. order) :-0.4819266E-02 (-0.2708954E-03)
number of electron 184.0000058 magnetization
augmentation part 6.1689082 magnetization
Broyden mixing:
rms(total) = 0.81332E-02 rms(broyden)= 0.81093E-02
rms(prec ) = 0.90285E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5594
6.0463 3.7690 2.8592 2.2798 1.6524 1.6524 1.2721 0.9368 0.9368 1.0407
1.0407 0.8696 0.8696 0.8673 0.3354 0.5440 0.5440 0.5540
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16710.83140816
-Hartree energ DENC = -23051.70508213
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.99713379
PAW double counting = 19036.12077301 -18891.72224804
entropy T*S EENTRO = 0.04620973
eigenvalues EBANDS = -2149.60314592
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.79324580 eV
energy without entropy = -382.83945554 energy(sigma->0) = -382.80864905
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 380
total energy-change (2. order) :-0.4290666E-02 (-0.2550482E-03)
number of electron 184.0000058 magnetization
augmentation part 6.1685267 magnetization
Broyden mixing:
rms(total) = 0.10668E-01 rms(broyden)= 0.10659E-01
rms(prec ) = 0.11304E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5490
6.0659 4.4179 3.0178 2.3219 1.6213 1.6213 0.9915 0.9915 1.2648 1.0055
1.0055 0.9343 0.9343 0.8210 0.5435 0.5435 0.3354 0.5772 0.4162
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16710.83140816
-Hartree energ DENC = -23051.66066696
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.98575481
PAW double counting = 19037.34595889 -18892.94648339
entropy T*S EENTRO = 0.04283391
eigenvalues EBANDS = -2149.63804748
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.79753647 eV
energy without entropy = -382.84037038 energy(sigma->0) = -382.81181444
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) :-0.1093240E-02 (-0.1158562E-03)
number of electron 184.0000057 magnetization
augmentation part 6.1686367 magnetization
Broyden mixing:
rms(total) = 0.13525E-01 rms(broyden)= 0.13523E-01
rms(prec ) = 0.14260E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4761
6.1343 3.8166 3.0450 2.3266 1.6030 1.6030 0.9955 0.9955 1.2666 1.0288
1.0288 0.9392 0.9392 0.7999 0.3354 0.5434 0.5434 0.5715 0.5280 0.4783
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16710.83140816
-Hartree energ DENC = -23051.17409351
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.98162747
PAW double counting = 19037.56866274 -18893.16930666
entropy T*S EENTRO = 0.04102555
eigenvalues EBANDS = -2150.11965906
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.79862971 eV
energy without entropy = -382.83965526 energy(sigma->0) = -382.81230489
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.8169640E-04 (-0.6584239E-04)
number of electron 184.0000057 magnetization
augmentation part 6.1687796 magnetization
Broyden mixing:
rms(total) = 0.14330E-01 rms(broyden)= 0.14329E-01
rms(prec ) = 0.14982E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4771
6.3790 2.4639 2.4639 3.0706 2.3770 1.5309 1.5309 1.0291 1.0291 1.3050
1.0322 1.0322 0.9343 0.9343 0.3354 0.7190 0.6803 0.5431 0.5431 0.5425
0.5425
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16710.83140816
-Hartree energ DENC = -23051.76070501
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.98414503
PAW double counting = 19038.27621755 -18893.87758623
entropy T*S EENTRO = 0.04271972
eigenvalues EBANDS = -2149.53645284
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.79854801 eV
energy without entropy = -382.84126774 energy(sigma->0) = -382.81278792
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 396
total energy-change (2. order) : 0.1054575E-03 (-0.2368125E-03)
number of electron 184.0000057 magnetization
augmentation part 6.1685483 magnetization
Broyden mixing:
rms(total) = 0.13162E-01 rms(broyden)= 0.13152E-01
rms(prec ) = 0.13920E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4009
6.3706 2.2215 2.2215 3.0760 2.3720 1.5255 1.5255 1.0313 1.0313 1.3074
1.0318 1.0318 0.9408 0.9408 0.3354 0.7141 0.6952 0.5443 0.5443 0.5535
0.5535 0.2520
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16710.83140816
-Hartree energ DENC = -23052.85645837
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.98922278
PAW double counting = 19041.91676731 -18897.51976072
entropy T*S EENTRO = 0.04784904
eigenvalues EBANDS = -2148.44917636
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.79844256 eV
energy without entropy = -382.84629159 energy(sigma->0) = -382.81439224
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.1484455E-03 (-0.1136640E-03)
number of electron 184.0000058 magnetization
augmentation part 6.1683782 magnetization
Broyden mixing:
rms(total) = 0.97814E-02 rms(broyden)= 0.97803E-02
rms(prec ) = 0.10494E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4040
6.6007 2.3916 2.3916 3.2168 2.3802 1.6565 1.0828 1.0828 1.3085 1.3085
0.9899 0.9899 1.0146 1.0146 0.7610 0.3354 0.6270 0.6270 0.5388 0.5388
0.5569 0.5569 0.3209
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16710.83140816
-Hartree energ DENC = -23052.77333532
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.98894869
PAW double counting = 19041.80555061 -18897.40841864
entropy T*S EENTRO = 0.04734503
eigenvalues EBANDS = -2148.53179513
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.79859100 eV
energy without entropy = -382.84593603 energy(sigma->0) = -382.81437268
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1071537E-02 (-0.5941242E-05)
number of electron 184.0000058 magnetization
augmentation part 6.1685975 magnetization
Broyden mixing:
rms(total) = 0.10737E-01 rms(broyden)= 0.10737E-01
rms(prec ) = 0.11428E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4830
7.1966 2.8465 2.8465 3.2767 2.3511 2.0130 1.3637 1.3637 0.9890 0.9890
1.1523 1.1523 1.0078 1.0078 0.8734 0.8313 0.8313 0.3354 0.6709 0.5438
0.5438 0.5437 0.5437 0.3197
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16710.83140816
-Hartree energ DENC = -23052.98992553
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.98608030
PAW double counting = 19041.27462791 -18896.87727333
entropy T*S EENTRO = 0.04739700
eigenvalues EBANDS = -2148.31368264
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.79966254 eV
energy without entropy = -382.84705954 energy(sigma->0) = -382.81546154
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) :-0.1775781E-02 (-0.1770837E-03)
number of electron 184.0000057 magnetization
augmentation part 6.1688975 magnetization
Broyden mixing:
rms(total) = 0.17123E-01 rms(broyden)= 0.17097E-01
rms(prec ) = 0.18340E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4401
7.2417 2.8614 2.8614 3.3626 2.3432 2.1120 1.4199 1.4199 0.9693 0.9693
1.1395 1.1395 0.9482 0.9482 0.8844 0.8598 0.8598 0.3354 0.6722 0.5437
0.5437 0.5471 0.5471 0.3247 0.1495
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16710.83140816
-Hartree energ DENC = -23054.55374939
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.98268209
PAW double counting = 19042.44684018 -18898.04960721
entropy T*S EENTRO = 0.05424433
eigenvalues EBANDS = -2146.75496208
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.80143832 eV
energy without entropy = -382.85568265 energy(sigma->0) = -382.81951976
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.1443036E-03 (-0.1913721E-03)
number of electron 184.0000058 magnetization
augmentation part 6.1691123 magnetization
Broyden mixing:
rms(total) = 0.15830E-01 rms(broyden)= 0.15827E-01
rms(prec ) = 0.16893E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3854
7.2418 2.8613 2.8613 3.3620 2.3433 2.1118 1.4202 1.4202 0.9692 0.9692
1.1397 1.1397 0.9489 0.9489 0.8843 0.8590 0.8590 0.6723 0.3354 0.5437
0.5437 0.5471 0.5471 0.3245 0.0097 0.1565
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16710.83140816
-Hartree energ DENC = -23054.93598117
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.98162570
PAW double counting = 19043.27272495 -18898.87587596
entropy T*S EENTRO = 0.05558664
eigenvalues EBANDS = -2146.37277653
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.80158262 eV
energy without entropy = -382.85716926 energy(sigma->0) = -382.82011150
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.7203727E-05 (-0.2736237E-04)
number of electron 184.0000058 magnetization
augmentation part 6.1688521 magnetization
Broyden mixing:
rms(total) = 0.14536E-01 rms(broyden)= 0.14535E-01
rms(prec ) = 0.15613E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3573
7.2865 2.8505 2.8505 3.3486 2.3062 2.1945 1.4298 1.4298 0.9643 0.9643
1.1102 1.1102 0.9355 0.9355 0.9460 0.8652 0.8652 0.6504 0.3354 0.5437
0.5437 0.5525 0.5525 0.3306 0.2602 0.2602 0.2262
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16710.83140816
-Hartree energ DENC = -23054.94588900
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.98167983
PAW double counting = 19043.27325769 -18898.87641988
entropy T*S EENTRO = 0.05560781
eigenvalues EBANDS = -2146.36294004
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.80158983 eV
energy without entropy = -382.85719764 energy(sigma->0) = -382.82012577
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3709261E-04 (-0.5359840E-06)
number of electron 184.0000058 magnetization
augmentation part 6.1688485 magnetization
Broyden mixing:
rms(total) = 0.14634E-01 rms(broyden)= 0.14634E-01
rms(prec ) = 0.15707E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3784
7.3189 2.7928 2.7928 3.4238 2.2520 2.2520 0.9702 0.9702 1.4296 1.4296
0.9157 0.9157 1.1332 1.1332 0.9194 0.9194 0.9405 0.8979 0.8979 0.3354
0.6511 0.5436 0.5436 0.5328 0.5220 0.5220 0.3385 0.3002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16710.83140816
-Hartree energ DENC = -23054.95027880
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.98158604
PAW double counting = 19042.93149563 -18898.53436182
entropy T*S EENTRO = 0.05561502
eigenvalues EBANDS = -2146.35879674
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.80162692 eV
energy without entropy = -382.85724194 energy(sigma->0) = -382.82016526
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 364
total energy-change (2. order) :-0.1275680E-02 (-0.9716075E-04)
number of electron 184.0000058 magnetization
augmentation part 6.1691415 magnetization
Broyden mixing:
rms(total) = 0.19262E-01 rms(broyden)= 0.19261E-01
rms(prec ) = 0.20325E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3343
7.3221 3.4355 2.7891 2.7891 2.2467 2.2467 0.9955 0.9955 1.4341 1.4341
0.9133 0.9133 1.1306 1.1306 0.9128 0.9128 0.9403 0.9065 0.9065 0.6570
0.3354 0.5436 0.5436 0.5237 0.5182 0.5182 0.3386 0.0558 0.3041
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16710.83140816
-Hartree energ DENC = -23054.71519503
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.97709284
PAW double counting = 19038.20230612 -18893.80112429
entropy T*S EENTRO = 0.05439604
eigenvalues EBANDS = -2146.59349204
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.80290260 eV
energy without entropy = -382.85729864 energy(sigma->0) = -382.82103461
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.8245125E-03 (-0.5049030E-04)
number of electron 184.0000058 magnetization
augmentation part 6.1692068 magnetization
Broyden mixing:
rms(total) = 0.22655E-01 rms(broyden)= 0.22655E-01
rms(prec ) = 0.23691E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2969
7.3185 3.4346 2.7913 2.7913 2.2479 2.2479 0.9967 0.9967 1.4339 1.4339
0.9124 0.9124 1.1293 1.1293 0.9100 0.9100 0.9503 0.9027 0.9027 0.6598
0.5436 0.5436 0.5161 0.5161 0.5204 0.3354 0.3385 0.1208 0.1528 0.3091
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16710.83140816
-Hartree energ DENC = -23054.61632019
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.97468224
PAW double counting = 19036.29794933 -18891.89568407
entropy T*S EENTRO = 0.05363300
eigenvalues EBANDS = -2146.69110118
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.80372711 eV
energy without entropy = -382.85736011 energy(sigma->0) = -382.82160478
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.1320312E-03 (-0.3387829E-05)
number of electron 184.0000058 magnetization
augmentation part 6.1691973 magnetization
Broyden mixing:
rms(total) = 0.22951E-01 rms(broyden)= 0.22951E-01
rms(prec ) = 0.23977E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3251
7.4070 3.4381 2.7292 2.7292 2.3386 2.1044 1.1676 1.1676 1.4947 1.4947
1.1477 1.1477 0.9240 0.9240 0.7444 0.7444 0.9274 0.9274 0.9585 0.9585
0.3392 0.7656 0.7656 0.3354 0.5437 0.5437 0.5215 0.5215 0.5191 0.4650
0.2818
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16710.83140816
-Hartree energ DENC = -23054.60680304
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.97439012
PAW double counting = 19036.40235330 -18892.00018743
entropy T*S EENTRO = 0.05351322
eigenvalues EBANDS = -2146.70023906
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.80385914 eV
energy without entropy = -382.85737236 energy(sigma->0) = -382.82169688
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 364
total energy-change (2. order) :-0.1014407E-02 (-0.3778665E-04)
number of electron 184.0000058 magnetization
augmentation part 6.1693523 magnetization
Broyden mixing:
rms(total) = 0.23833E-01 rms(broyden)= 0.23832E-01
rms(prec ) = 0.24756E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3963
7.8420 4.2927 2.9170 2.9170 2.3955 2.3955 1.1594 1.1594 1.5513 1.5513
1.4228 0.3392 1.0141 1.0141 1.0214 1.0214 1.0776 1.0776 1.0071 0.7580
0.7580 0.8155 0.3354 0.6212 0.6212 0.5437 0.5437 0.5984 0.5984 0.5141
0.5141 0.2838
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16710.83140816
-Hartree energ DENC = -23054.38831452
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.97116697
PAW double counting = 19035.31054731 -18890.90734407
entropy T*S EENTRO = 0.05170886
eigenvalues EBANDS = -2146.91575185
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.80487355 eV
energy without entropy = -382.85658241 energy(sigma->0) = -382.82210984
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 364
total energy-change (2. order) :-0.2439888E-02 (-0.3430198E-03)
number of electron 184.0000058 magnetization
augmentation part 6.1695328 magnetization
Broyden mixing:
rms(total) = 0.25282E-01 rms(broyden)= 0.25267E-01
rms(prec ) = 0.25965E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3968
8.0222 4.4666 2.9620 2.9620 2.5311 2.5311 1.1703 1.1703 1.7046 1.1819
1.1819 1.2578 0.9475 0.9475 1.0594 1.0594 1.0936 1.0936 0.3392 0.9283
0.9283 0.6625 0.6625 0.6976 0.6976 0.3354 0.5438 0.5438 0.5306 0.5306
0.5343 0.5343 0.2838
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16710.83140816
-Hartree energ DENC = -23053.34943935
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.96066638
PAW double counting = 19033.01715859 -18888.61134145
entropy T*S EENTRO = 0.04470544
eigenvalues EBANDS = -2147.94217680
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.80731344 eV
energy without entropy = -382.85201888 energy(sigma->0) = -382.82221525
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.3747879E-03 (-0.1907036E-03)
number of electron 184.0000057 magnetization
augmentation part 6.1695534 magnetization
Broyden mixing:
rms(total) = 0.28291E-01 rms(broyden)= 0.28289E-01
rms(prec ) = 0.29088E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3643
7.9709 4.4678 2.9718 2.9718 2.5396 2.5396 1.8116 1.1810 1.1810 1.3208
1.1521 1.1521 0.3392 0.9711 0.9711 1.0486 1.0486 1.0665 1.0330 0.9454
0.9454 0.6719 0.6719 0.6867 0.6867 0.3354 0.5438 0.5438 0.5345 0.5345
0.5546 0.5080 0.2026 0.2839
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16710.83140816
-Hartree energ DENC = -23053.17618497
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.95980898
PAW double counting = 19033.27940388 -18888.87411048
entropy T*S EENTRO = 0.04412856
eigenvalues EBANDS = -2148.11384793
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.80768823 eV
energy without entropy = -382.85181678 energy(sigma->0) = -382.82239775
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.4310987E-05 (-0.4300665E-05)
number of electron 184.0000057 magnetization
augmentation part 6.1695534 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16710.83140816
-Hartree energ DENC = -23053.10637589
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.95966365
PAW double counting = 19033.36488713 -18888.95980078
entropy T*S EENTRO = 0.04388777
eigenvalues EBANDS = -2148.18306816
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.80769254 eV
energy without entropy = -382.85158030 energy(sigma->0) = -382.82232179
--------------------------------------------------------------------------------------------------------
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 -57.1854 2 -57.2502 3 -56.9073 4 -57.9370 5 -57.8763
6 -58.3762 7 -92.8495 8 -92.9481 9 -93.1144 10 -92.9412
11 -92.9084 12 -93.5029 13 -93.9851 14 -93.4007 15 -93.0114
16 -93.1442 17 -79.2231 18 -79.6649 19 -79.9081 20 -79.6041
21 -80.1165 22 -80.1309 23 -81.0440 24 -80.6376 25 -72.0379
26 -72.2755 27 -72.4248 28 -72.1405 29 -72.6698 30 -72.2951
31 -41.2445 32 -41.1535 33 -43.2435 34 -41.0251 35 -40.9904
36 -41.0435 37 -41.1669 38 -41.0987 39 -41.1393 40 -44.2291
41 -43.9795 42 -39.8830 43 -39.7995 44 -39.9667 45 -39.9501
46 -39.8648 47 -39.9250 48 -43.0010 49 -43.0237 50 -43.1412
51 -43.1568 52 -42.1130 53 -42.0438 54 -44.0587 55 -41.6874
56 -41.6407 57 -41.7356 58 -42.1862 59 -42.1575 60 -42.1415
61 -45.3107 62 -45.0625 63 -40.1782 64 -40.1200 65 -40.0936
66 -40.0693 67 -40.0834 68 -40.0842 69 -43.3955 70 -43.3568
71 -43.0719 72 -43.0892
E-fermi : -5.2962 XC(G=0): -1.0538 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5490 2.00000
2 -24.9605 2.00000
3 -24.7411 2.00000
4 -24.3590 2.00000
5 -24.0623 2.00000
6 -23.9378 2.00000
7 -23.7973 2.00000
8 -23.4044 2.00000
9 -20.8198 2.00000
10 -20.6141 2.00000
11 -20.4943 2.00000
12 -20.4349 2.00000
13 -19.7882 2.00000
14 -19.6346 2.00000
15 -17.6634 2.00000
16 -17.1735 2.00000
17 -16.7844 2.00000
18 -16.7311 2.00000
19 -16.2869 2.00000
20 -15.9395 2.00000
21 -14.3040 2.00000
22 -13.8429 2.00000
23 -13.4750 2.00000
24 -13.2266 2.00000
25 -12.9907 2.00000
26 -12.8679 2.00000
27 -12.8290 2.00000
28 -12.6815 2.00000
29 -12.2261 2.00000
30 -12.1965 2.00000
31 -11.7984 2.00000
32 -11.7241 2.00000
33 -11.5676 2.00000
34 -11.4932 2.00000
35 -11.4471 2.00000
36 -11.4146 2.00000
37 -10.9588 2.00000
38 -10.6361 2.00000
39 -10.5297 2.00000
40 -10.4327 2.00000
41 -10.3055 2.00000
42 -10.1617 2.00000
43 -9.8994 2.00000
44 -9.8052 2.00000
45 -9.7524 2.00000
46 -9.7144 2.00000
47 -9.6598 2.00000
48 -9.5865 2.00000
49 -9.5107 2.00000
50 -9.4970 2.00000
51 -9.3163 2.00000
52 -9.2824 2.00000
53 -9.1968 2.00000
54 -9.0895 2.00000
55 -8.9988 2.00000
56 -8.9045 2.00000
57 -8.8344 2.00000
58 -8.7873 2.00000
59 -8.6346 2.00000
60 -8.5407 2.00000
61 -8.5154 2.00000
62 -8.4985 2.00000
63 -8.4613 2.00000
64 -8.3390 2.00000
65 -8.2695 2.00000
66 -8.1863 2.00000
67 -8.0217 2.00000
68 -7.8324 2.00000
69 -7.8257 2.00000
70 -7.6889 2.00000
71 -7.6089 2.00000
72 -7.4760 2.00000
73 -7.4272 2.00000
74 -7.3849 2.00000
75 -7.2888 2.00000
76 -7.2322 2.00000
77 -7.2170 2.00000
78 -7.0493 2.00000
79 -6.9218 2.00000
80 -6.8320 2.00000
81 -6.7392 2.00000
82 -6.5648 2.00000
83 -6.4900 2.00000
84 -6.3805 2.00000
85 -6.2472 2.00000
86 -6.2381 2.00000
87 -6.1607 2.00000
88 -5.7802 2.00329
89 -5.6973 2.01572
90 -5.5002 2.05415
91 -5.4861 2.03813
92 -5.4278 1.88872
93 -1.1356 -0.00000
94 -0.6177 -0.00000
95 -0.4636 -0.00000
96 -0.3685 -0.00000
97 -0.3165 -0.00000
98 -0.2131 -0.00000
99 -0.1175 -0.00000
100 0.0916 0.00000
101 0.1352 0.00000
102 0.1442 0.00000
103 0.1746 0.00000
104 0.2839 0.00000
105 0.3191 0.00000
106 0.3586 0.00000
107 0.4255 0.00000
108 0.4458 0.00000
109 0.4984 0.00000
110 0.5158 0.00000
111 0.5485 0.00000
112 0.5928 0.00000
113 0.6211 0.00000
114 0.6377 0.00000
115 0.6931 0.00000
116 0.7223 0.00000
117 0.7294 0.00000
118 0.7628 0.00000
119 0.8174 0.00000
120 0.8489 0.00000
121 0.8787 0.00000
122 0.8919 0.00000
123 0.9325 0.00000
124 0.9598 0.00000
125 0.9875 0.00000
126 1.0154 0.00000
127 1.0403 0.00000
128 1.0501 0.00000
129 1.0786 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
10.155 13.503 0.000 -0.003 -0.002 -0.002 0.009 0.005
13.503 17.954 0.001 -0.004 -0.002 -0.002 0.012 0.007
0.000 0.001 -4.296 -0.002 0.001 8.407 0.004 -0.003
-0.003 -0.004 -0.002 -4.291 -0.002 0.004 8.398 0.004
-0.002 -0.002 0.001 -0.002 -4.289 -0.003 0.004 8.395
-0.002 -0.002 8.407 0.004 -0.003 -18.585 -0.008 0.005
0.009 0.012 0.004 8.398 0.004 -0.008 -18.568 -0.007
0.005 0.007 -0.003 0.004 8.395 0.005 -0.007 -18.562
total augmentation occupancy for first ion, spin component: 1
7.231 -3.057 0.053 -0.174 -0.113 0.007 -0.027 -0.018
-3.057 1.319 -0.038 0.139 0.086 -0.004 0.015 0.010
0.053 -0.038 1.594 -0.002 -0.002 0.139 0.005 -0.003
-0.174 0.139 -0.002 1.596 -0.007 0.005 0.129 0.003
-0.113 0.086 -0.002 -0.007 1.598 -0.003 0.003 0.125
0.007 -0.004 0.139 0.005 -0.003 0.012 0.001 -0.000
-0.027 0.015 0.005 0.129 0.003 0.001 0.011 0.000
-0.018 0.010 -0.003 0.003 0.125 -0.000 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 4484.96773 6085.34174 6140.50968 1437.83337 1001.30587 -2205.11399
Hartree 6212.51734 8151.40601 8690.09564 1187.70288 831.62292 -2024.45914
E(xc) -723.63059 -724.39090 -725.69850 0.77401 0.38657 -0.20057
Local -12630.88667-16214.50654-16865.82811 -2602.30193 -1806.13430 4234.73716
n-local -66.35677 -62.15822 -67.27668 -0.17079 0.43959 0.61939
augment 8.25936 9.69831 13.55931 -1.20020 -1.09891 -0.17310
Kinetic 2699.13471 2732.47671 2790.95182 -20.00816 -26.84648 -5.30142
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2321423 -9.3701391 -10.9240987 2.6291768 -0.3247499 0.1083392
in kB -0.5753850 -1.6680694 -1.9447048 0.4680453 -0.0578119 0.0192865
external PRESSURE = -1.3960531 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
-----------------------------------------------------------------------------------------------
0.123E+03 -.368E+02 0.113E+03 -.121E+03 0.362E+02 -.110E+03 -.160E+01 0.515E+00 -.295E+01 -.142E-01 0.255E-01 -.524E-01
0.574E+01 0.154E+03 -.791E+02 -.682E+01 -.151E+03 0.781E+02 0.108E+01 -.292E+01 0.916E+00 0.917E-02 -.584E-01 0.316E-01
0.629E+02 0.139E+03 0.284E+02 -.635E+02 -.136E+03 -.280E+02 -.109E+00 -.240E+01 -.424E+00 0.226E-01 -.377E-01 -.151E-01
-.201E+03 -.183E+02 0.584E+02 0.198E+03 0.185E+02 -.561E+02 0.351E+01 -.468E-01 -.230E+01 0.256E-02 -.560E-02 -.238E-02
-.116E+03 0.652E+02 -.181E+03 0.115E+03 -.644E+02 0.178E+03 0.989E+00 -.869E+00 0.273E+01 0.107E-01 -.722E-02 -.180E-02
-.135E+03 -.985E+02 -.140E+03 0.134E+03 0.978E+02 0.137E+03 0.863E+00 0.664E+00 0.263E+01 0.792E-02 0.301E-02 -.409E-03
0.399E+02 0.244E+02 -.280E+01 -.361E+02 -.255E+02 0.256E+01 -.368E+01 0.124E+01 0.244E+00 -.560E-01 -.304E-01 -.216E-01
0.846E+02 0.590E+01 0.478E+02 -.858E+02 -.962E+01 -.487E+02 0.100E+01 0.394E+01 0.946E+00 0.501E-01 0.832E-02 -.230E-01
0.177E+03 -.140E+03 -.229E+02 -.179E+03 0.143E+03 0.238E+02 0.229E+01 -.213E+01 -.893E+00 -.531E-01 -.807E-01 0.184E-01
0.643E+02 0.703E+02 -.138E+03 -.639E+02 -.713E+02 0.140E+03 -.420E+00 0.914E+00 -.221E+01 -.187E-01 0.361E-01 -.656E-01
0.929E+02 0.178E+03 0.862E+00 -.927E+02 -.180E+03 -.191E+01 -.119E+00 0.206E+01 0.103E+01 -.834E-02 0.733E-01 0.628E-02
-.152E+03 0.177E+02 -.469E+02 0.154E+03 -.147E+02 0.496E+02 -.629E+00 -.332E+01 -.266E+01 0.123E-01 -.614E-02 -.113E-02
-.143E+03 -.806E+02 -.316E+02 0.146E+03 0.788E+02 0.339E+02 -.247E+01 0.167E+01 -.231E+01 0.719E-02 0.919E-03 -.266E-02
-.113E+02 0.475E+02 0.190E+03 0.101E+02 -.489E+02 -.193E+03 0.128E+01 0.151E+01 0.355E+01 0.558E-02 -.269E-01 0.740E-02
0.384E+02 0.136E+03 -.696E+02 -.402E+02 -.137E+03 0.712E+02 0.179E+01 0.118E+01 -.161E+01 -.308E-02 -.119E-01 -.527E-01
-.143E+03 0.158E+03 -.508E+02 0.145E+03 -.159E+03 0.518E+02 -.164E+01 0.104E+01 -.987E+00 -.339E-01 0.303E-02 -.451E-04
0.954E+02 -.206E+03 -.280E+03 -.122E+03 0.213E+03 0.307E+03 0.267E+02 -.740E+01 -.266E+02 0.146E-01 0.585E-01 0.259E-01
0.177E+03 -.673E+02 0.649E+02 -.178E+03 0.655E+02 -.791E+02 0.797E+00 0.187E+01 0.143E+02 -.118E+00 -.528E-01 -.134E-01
0.134E+02 -.188E+03 -.237E+03 -.434E+02 0.189E+03 0.256E+03 0.301E+02 -.140E+01 -.193E+02 0.774E-01 0.406E-01 0.917E-02
0.152E+03 -.244E+03 0.269E+03 -.184E+03 0.262E+03 -.283E+03 0.320E+02 -.178E+02 0.145E+02 0.455E-01 0.350E-01 -.245E-01
0.183E+02 -.499E+02 0.227E+02 -.443E+02 0.313E+02 -.218E+02 0.253E+02 0.206E+02 -.980E+00 0.540E-01 -.740E-04 -.127E-01
-.132E+03 0.845E+02 0.103E+03 0.135E+03 -.866E+02 -.102E+03 -.307E+01 0.212E+01 -.127E+01 0.230E-01 -.215E-01 -.651E-02
0.561E+02 -.264E+03 0.367E+02 -.695E+02 0.235E+03 -.387E+02 0.134E+02 0.296E+02 0.201E+01 0.253E-01 0.166E-01 -.667E-02
-.236E+03 -.213E+03 0.192E+03 0.230E+03 0.202E+03 -.228E+03 0.604E+01 0.114E+02 0.359E+02 0.108E-01 0.509E-02 -.247E-02
0.135E+03 0.510E+02 -.535E+02 -.134E+03 -.520E+02 0.540E+02 -.623E+00 0.939E+00 -.373E+00 -.444E-01 0.439E-02 -.265E-01
0.148E+03 0.102E+03 0.161E+03 -.150E+03 -.117E+03 -.160E+03 0.124E+01 0.147E+02 -.153E+01 0.175E-02 -.161E-01 0.445E-01
0.197E+03 -.210E+02 -.108E+03 -.193E+03 0.120E+02 0.119E+03 -.412E+01 0.898E+01 -.112E+02 0.321E-01 -.205E-01 -.690E-02
-.628E+02 0.137E+03 0.328E+02 0.629E+02 -.138E+03 -.333E+02 -.137E+00 0.940E+00 0.575E+00 -.163E-01 -.791E-02 -.207E-01
-.254E+03 0.631E+02 0.567E+02 0.258E+03 -.745E+02 -.515E+02 -.324E+01 0.114E+02 -.517E+01 -.503E-02 0.336E-02 -.381E-02
0.762E+02 0.176E+03 0.776E+02 -.820E+02 -.180E+03 -.644E+02 0.582E+01 0.464E+01 -.131E+02 -.406E-02 0.477E-02 0.304E-01
0.429E+02 0.353E+02 0.708E+02 -.443E+02 -.387E+02 -.745E+02 0.145E+01 0.339E+01 0.377E+01 -.168E-01 -.281E-01 -.399E-01
0.549E+02 -.723E+02 0.391E+02 -.571E+02 0.769E+02 -.403E+02 0.226E+01 -.463E+01 0.127E+01 -.235E-01 0.434E-01 -.182E-01
-.580E+02 -.647E+02 -.356E+02 0.653E+02 0.678E+02 0.345E+02 -.737E+01 -.316E+01 0.103E+01 0.731E-01 0.341E-01 -.521E-02
0.167E+02 0.757E+02 0.279E+02 -.179E+02 -.794E+02 -.315E+02 0.126E+01 0.380E+01 0.358E+01 -.918E-02 -.333E-01 -.240E-01
0.208E+02 0.451E+02 -.709E+02 -.230E+02 -.465E+02 0.755E+02 0.229E+01 0.138E+01 -.467E+01 -.160E-01 -.159E-01 0.381E-01
-.481E+02 0.372E+02 -.344E+02 0.533E+02 -.373E+02 0.351E+02 -.532E+01 0.159E+00 -.761E+00 0.451E-01 -.950E-02 0.110E-01
-.242E+02 0.317E+02 0.201E+01 0.305E+02 -.306E+02 -.231E+01 -.597E+01 -.120E+01 0.317E+00 0.133E-01 -.419E-02 -.212E-02
0.303E+02 0.489E+02 0.677E+02 -.319E+02 -.517E+02 -.731E+02 0.114E+01 0.224E+01 0.500E+01 0.850E-03 -.951E-02 -.122E-01
0.109E+02 0.678E+02 -.457E+02 -.121E+02 -.720E+02 0.505E+02 0.656E+00 0.353E+01 -.438E+01 0.351E-02 -.132E-01 0.759E-02
-.778E+02 -.556E+02 -.513E+02 0.854E+02 0.580E+02 0.524E+02 -.773E+01 -.243E+01 -.100E+01 0.245E-01 0.883E-02 0.332E-02
-.579E+02 -.404E+02 0.628E+02 0.653E+02 0.407E+02 -.648E+02 -.783E+01 -.391E+00 0.180E+01 0.870E-02 0.291E-02 -.390E-02
0.272E+02 -.498E+02 -.382E+02 -.273E+02 0.517E+02 0.407E+02 0.535E-01 -.186E+01 -.246E+01 -.472E-02 -.717E-02 -.266E-02
0.550E+02 -.404E+02 0.318E+02 -.568E+02 0.416E+02 -.341E+02 0.179E+01 -.118E+01 0.224E+01 0.259E-03 -.771E-02 0.250E-02
0.235E+02 0.526E+02 -.278E+02 -.239E+02 -.556E+02 0.283E+02 0.422E+00 0.303E+01 -.490E+00 -.870E-03 0.981E-02 -.411E-02
-.608E+01 -.659E+01 -.516E+02 0.807E+01 0.779E+01 0.537E+02 -.199E+01 -.120E+01 -.208E+01 -.719E-02 -.643E-03 -.600E-02
-.108E+02 0.554E+02 -.220E+01 0.135E+02 -.569E+02 0.239E+01 -.267E+01 0.152E+01 -.188E+00 -.609E-02 0.520E-02 -.440E-02
0.490E+02 0.504E+02 -.471E+01 -.513E+02 -.522E+02 0.551E+01 0.230E+01 0.188E+01 -.799E+00 0.467E-02 0.104E-01 -.423E-02
-.294E+02 -.299E+01 0.687E+02 0.352E+02 0.497E+01 -.726E+02 -.575E+01 -.197E+01 0.389E+01 -.199E-01 -.730E-02 0.149E-01
0.893E+02 -.224E+02 0.491E+02 -.953E+02 0.256E+02 -.515E+02 0.597E+01 -.321E+01 0.241E+01 0.213E-01 -.115E-01 0.105E-01
0.343E+02 -.795E+02 -.321E+02 -.345E+02 0.865E+02 0.338E+02 0.163E+00 -.699E+01 -.171E+01 0.230E-02 -.395E-01 -.884E-02
0.939E+02 0.172E+02 0.231E+02 -.999E+02 -.192E+02 -.266E+02 0.596E+01 0.199E+01 0.346E+01 0.337E-01 0.953E-02 0.184E-01
-.101E+03 0.160E+02 -.722E+01 0.106E+03 -.178E+02 0.852E+01 -.484E+01 0.183E+01 -.134E+01 -.138E-02 -.449E-03 -.438E-03
-.396E+02 -.816E+01 0.848E+02 0.395E+02 0.819E+01 -.901E+02 0.976E-01 -.430E-01 0.528E+01 0.502E-03 -.869E-03 0.776E-03
0.104E+02 -.874E+02 0.112E+02 -.100E+02 0.940E+02 -.115E+02 0.427E+00 -.726E+01 0.482E+00 0.305E-02 0.355E-02 -.107E-02
-.792E+02 0.396E+02 -.390E+02 0.839E+02 -.423E+02 0.393E+02 -.469E+01 0.263E+01 -.229E+00 -.117E-02 0.177E-03 -.317E-03
0.167E+02 0.542E+02 -.576E+02 -.206E+02 -.577E+02 0.590E+02 0.384E+01 0.351E+01 -.153E+01 0.334E-02 -.766E-03 -.323E-03
-.268E+02 -.277E+02 -.788E+02 0.270E+02 0.316E+02 0.824E+02 -.126E+00 -.389E+01 -.367E+01 0.217E-02 -.231E-02 -.659E-03
-.172E+02 -.776E+02 -.414E+02 0.165E+02 0.827E+02 0.428E+02 0.757E+00 -.512E+01 -.140E+01 0.143E-02 -.107E-03 -.295E-03
-.884E+02 -.615E+01 -.333E+02 0.936E+02 0.503E+01 0.341E+02 -.522E+01 0.111E+01 -.753E+00 -.188E-03 0.597E-03 -.147E-03
-.209E+01 0.604E+01 -.718E+02 -.676E+00 -.900E+01 0.753E+02 0.276E+01 0.297E+01 -.356E+01 0.138E-02 0.835E-04 0.319E-03
0.363E+02 -.127E+03 0.904E+01 -.392E+02 0.135E+03 -.948E+01 0.288E+01 -.784E+01 0.433E+00 0.110E-02 0.380E-02 -.646E-03
-.838E+02 -.969E+02 -.177E+02 0.885E+02 0.103E+03 0.207E+02 -.470E+01 -.622E+01 -.299E+01 -.539E-03 -.145E-02 -.111E-02
0.364E+02 0.113E+02 0.461E+02 -.395E+02 -.114E+02 -.470E+02 0.297E+01 0.392E-01 0.905E+00 0.319E-02 -.370E-02 0.228E-04
-.321E+02 -.376E+01 0.645E+02 0.339E+02 0.443E+01 -.669E+02 -.182E+01 -.668E+00 0.241E+01 -.188E-02 -.196E-02 0.190E-02
-.122E+02 0.537E+02 -.349E+02 0.134E+02 -.558E+02 0.369E+02 -.118E+01 0.211E+01 -.190E+01 -.211E-02 0.130E-02 -.582E-02
0.361E+02 0.184E+02 -.235E+02 -.384E+02 -.168E+02 0.249E+02 0.233E+01 -.157E+01 -.138E+01 0.173E-02 -.395E-02 -.651E-02
-.375E+02 0.245E+02 -.495E+02 0.381E+02 -.243E+02 0.525E+02 -.566E+00 -.223E+00 -.301E+01 -.107E-02 0.593E-03 -.461E-03
-.323E+02 0.597E+02 0.874E+01 0.326E+02 -.627E+02 -.959E+01 -.266E+00 0.294E+01 0.848E+00 -.211E-02 0.100E-02 -.701E-03
-.758E+02 -.478E+02 -.250E+02 0.787E+02 0.536E+02 0.283E+02 -.289E+01 -.575E+01 -.327E+01 0.293E-02 0.767E-02 0.433E-02
-.477E+02 0.623E+01 0.875E+02 0.484E+02 -.585E+01 -.946E+02 -.685E+00 -.373E+00 0.718E+01 -.913E-04 0.526E-03 -.945E-02
0.606E+02 -.512E+01 0.608E+02 -.654E+02 0.841E+01 -.651E+02 0.478E+01 -.325E+01 0.429E+01 0.263E-01 -.179E-01 0.256E-01
-.307E+02 0.776E+02 0.505E+02 0.344E+02 -.827E+02 -.541E+02 -.365E+01 0.508E+01 0.354E+01 -.208E-01 0.282E-01 0.212E-01
-----------------------------------------------------------------------------------------------
-.104E+03 -.583E+02 0.619E+01 -.348E-12 -.412E-12 -.234E-12 0.104E+03 0.584E+02 -.597E+01 0.181E+00 -.115E+00 -.193E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.14215 11.61192 6.16928 0.029100 -0.028250 0.012508
11.01273 9.37291 8.35018 -0.000504 -0.033407 0.013331
13.86669 10.15620 5.88718 -0.746594 0.182534 0.043331
18.58929 12.24459 5.27537 0.440971 0.158082 -0.068794
17.61904 10.35418 7.56113 0.155496 -0.036830 0.047999
18.95571 14.35497 7.58111 -0.022315 0.012192 0.011269
10.44626 11.07538 7.82896 0.028150 0.057541 -0.022865
12.99948 11.79406 6.10344 -0.238158 0.230465 0.013491
7.28323 11.13044 8.34339 0.086826 0.064054 -0.033365
6.01871 9.40380 10.46763 0.020723 -0.013518 0.042682
6.70967 8.21634 7.72994 0.000175 -0.043719 -0.008293
17.33868 10.99664 5.83848 0.744062 -0.268262 0.008563
18.41452 14.01361 5.82355 0.081081 -0.090565 -0.002427
17.11620 8.49581 3.73523 0.084341 0.036142 0.074898
16.18399 5.80840 4.73526 0.008734 -0.032220 -0.096945
19.13109 6.42757 4.76083 -0.039190 0.024354 -0.016345
10.83901 12.21192 8.96943 0.034066 -0.018860 -0.035524
8.79680 11.04009 7.72499 -0.097796 -0.004720 0.027322
13.37578 12.53141 7.58659 0.111128 -0.131176 -0.187163
13.36862 12.86849 4.85997 0.115745 -0.233817 0.245490
15.92773 11.78818 5.75239 -0.672015 1.982170 -0.100616
17.31091 9.70831 4.82927 0.032230 0.019266 -0.012294
16.76368 14.31320 5.65031 0.012046 0.082086 0.003985
19.24601 15.00062 4.77634 -0.068879 -0.024873 -0.018981
6.69238 9.56944 8.85632 -0.004655 -0.013831 0.000935
6.52734 8.64197 6.07430 -0.012765 -0.017307 -0.006528
4.50557 10.18464 10.76972 0.013223 -0.009722 0.012832
17.49455 6.93557 4.38139 -0.007037 0.012488 0.016879
20.36335 7.35084 3.99331 0.021436 0.035495 -0.019546
15.46636 4.94531 3.42950 0.015164 0.028286 0.115058
10.84474 10.89486 5.38532 -0.003726 0.013062 0.024973
10.67342 12.57753 5.91410 0.022413 -0.001489 0.008105
11.73512 12.57943 8.82495 -0.043898 -0.017592 0.000699
10.75230 8.60094 7.61011 0.006707 0.022309 0.014689
10.54114 9.09624 9.30572 0.007461 0.008097 -0.022799
12.10270 9.34782 8.49840 -0.029731 -0.001516 -0.000735
14.91092 10.34126 5.84122 0.393507 -0.122807 0.016504
13.62254 9.71844 4.92816 -0.489061 -0.501674 -0.356326
13.71791 9.48366 6.71580 -0.523421 -0.626147 0.358379
14.30284 12.81259 7.68413 -0.135488 -0.108120 0.042517
14.32544 12.90147 4.66576 -0.378504 -0.113687 -0.198957
7.23150 12.01587 9.54749 0.000096 -0.004292 -0.008921
6.41702 11.69450 7.26882 -0.002725 -0.002168 0.000745
5.81767 7.94179 10.68214 0.005631 0.009605 -0.001739
6.96539 9.98773 11.45849 -0.000213 -0.000558 -0.007539
8.00834 7.48514 7.81752 -0.006954 0.004490 0.001175
5.58182 7.32201 8.12885 0.007363 0.016574 -0.003992
7.33718 8.93260 5.53269 0.019228 0.009154 -0.013235
5.68667 9.10753 5.74071 -0.004598 0.011538 -0.004170
4.48278 11.17649 10.99519 0.001030 0.034292 0.005055
3.66487 9.90963 10.26659 -0.023625 -0.006298 -0.014707
19.58471 11.87878 5.55612 0.312699 0.059823 -0.041456
18.55867 12.25976 4.17091 0.022092 -0.015015 -0.003460
15.89573 12.78730 5.68199 0.789385 -0.688473 0.126554
18.58237 9.82412 7.60041 0.025433 -0.048615 0.091154
16.83587 9.64447 7.86491 -0.023857 0.007531 -0.043294
17.64692 11.16539 8.30442 0.001713 0.005061 -0.005959
18.79823 15.41036 7.85398 0.000281 0.003483 0.004287
20.02331 14.12686 7.72175 0.001056 -0.003700 -0.006227
18.38691 13.74378 8.29797 0.000503 -0.000765 -0.001625
16.45289 15.22991 5.60687 -0.022955 0.090329 -0.011337
19.78149 15.71479 5.15154 0.026285 0.046190 0.014287
15.68984 8.45847 3.30562 -0.043089 0.003757 -0.011077
17.99575 8.81835 2.57491 -0.008897 0.004415 -0.003416
16.78471 4.79463 5.65161 0.001423 -0.002886 0.015847
15.08248 6.56941 5.38305 -0.025521 0.022839 0.018984
19.40940 6.54944 6.22290 0.007541 0.003927 0.011973
19.24458 4.99952 4.33882 0.010284 -0.001870 -0.001277
20.76004 8.16821 4.44829 -0.003254 -0.023802 -0.016351
20.45191 7.41112 2.98216 -0.007319 0.001084 0.028740
14.80337 5.41185 2.81632 -0.040731 0.022642 -0.037614
15.99069 4.23784 2.92177 0.030644 -0.032805 -0.029343
-----------------------------------------------------------------------------------
total drift: 0.001174 -0.030719 0.026480
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -382.8076925377 eV
energy without entropy= -382.8515803033 energy(sigma->0) = -382.82232179
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.497 0.013 2.181
2 0.673 1.508 0.017 2.198
3 0.680 1.548 0.019 2.247
4 0.673 1.505 0.013 2.192
5 0.672 1.508 0.017 2.197
6 0.671 1.505 0.017 2.193
7 0.666 0.957 0.332 1.956
8 0.674 0.945 0.300 1.919
9 0.673 0.965 0.274 1.913
10 0.679 0.982 0.236 1.897
11 0.680 0.981 0.236 1.897
12 0.667 0.987 0.364 2.018
13 0.672 0.957 0.315 1.944
14 0.672 0.964 0.276 1.912
15 0.678 0.981 0.236 1.896
16 0.679 0.979 0.239 1.897
17 1.246 2.954 0.011 4.210
18 1.233 2.980 0.004 4.217
19 1.245 2.940 0.010 4.195
20 1.249 2.928 0.011 4.188
21 1.244 2.983 0.009 4.236
22 1.230 2.989 0.004 4.222
23 1.240 2.958 0.010 4.208
24 1.245 2.945 0.011 4.201
25 0.975 2.183 0.006 3.164
26 0.961 2.238 0.014 3.213
27 0.964 2.228 0.014 3.206
28 0.974 2.195 0.006 3.174
29 0.960 2.243 0.014 3.216
30 0.962 2.235 0.014 3.211
31 0.159 0.002 0.000 0.162
32 0.158 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 0.170 0.003 0.000 0.173
38 0.165 0.002 0.000 0.167
39 0.166 0.002 0.000 0.169
40 0.154 0.006 0.000 0.160
41 0.154 0.006 0.000 0.160
42 0.152 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 0.151 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 0.161 0.002 0.000 0.163
53 0.158 0.002 0.000 0.160
54 0.141 0.006 0.000 0.147
55 0.162 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 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.153
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 0.152
68 0.152 0.001 0.000 0.153
69 0.161 0.004 0.000 0.165
70 0.161 0.004 0.000 0.165
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.166
--------------------------------------------------
tot 33.11 55.88 3.05 92.04
total amount of memory used by VASP MPI-rank0 1508450. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7972. 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): 360.490
User time (sec): 353.949
System time (sec): 6.541
Elapsed time (sec): 360.576
Maximum memory used (kb): 2969996.
Average memory used (kb): N/A
Minor page faults: 291095
Major page faults: 0
Voluntary context switches: 4141