iterations/neb0_image02_iter11_OUTCAR.out output for 43: 3.6A-->1.6A 715(amd-3) Si-CH2H...H2HC-Si two dimer closed (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 00:55:24
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 0.351 0.555 0.422- 31 1.10 32 1.10 8 1.86 7 1.88
2 0.364 0.446 0.568- 35 1.10 34 1.10 36 1.10 7 1.87
3 0.455 0.540 0.411- 39 1.10 38 1.10 37 1.10 8 1.87
4 0.591 0.328 0.310- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.527 0.370 0.464- 55 1.10 56 1.10 57 1.10 12 1.87
6 0.514 0.228 0.268- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.332 0.522 0.533- 18 1.65 17 1.65 2 1.87 1 1.88
8 0.406 0.597 0.418- 20 1.66 19 1.68 1 1.86 3 1.87
9 0.227 0.506 0.556- 43 1.49 42 1.49 18 1.64 25 1.74
10 0.171 0.423 0.679- 44 1.49 45 1.49 27 1.73 25 1.75
11 0.223 0.357 0.523- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.586 0.361 0.427- 22 1.65 21 1.66 5 1.87 4 1.88
13 0.575 0.239 0.292- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.652 0.481 0.461- 64 1.49 63 1.49 22 1.65 28 1.73
15 0.643 0.590 0.598- 66 1.49 65 1.49 30 1.72 28 1.76
16 0.613 0.616 0.409- 68 1.49 67 1.50 29 1.73 28 1.75
17 0.335 0.582 0.608- 33 0.98 7 1.65
18 0.279 0.500 0.525- 9 1.64 7 1.65
19 0.408 0.642 0.513- 40 0.97 8 1.68
20 0.407 0.648 0.330- 41 0.97 8 1.66
21 0.615 0.312 0.495- 54 0.98 12 1.66
22 0.609 0.436 0.432- 14 1.65 12 1.65
23 0.590 0.200 0.386- 61 0.97 13 1.68
24 0.605 0.202 0.212- 62 0.97 13 1.67
25 0.207 0.427 0.587- 9 1.74 10 1.75 11 1.76
26 0.224 0.369 0.409- 48 1.02 49 1.02 11 1.72
27 0.124 0.471 0.672- 50 1.02 51 1.02 10 1.73
28 0.637 0.562 0.488- 14 1.73 16 1.75 15 1.76
29 0.624 0.597 0.299- 70 1.02 69 1.02 16 1.73
30 0.696 0.610 0.634- 71 1.02 72 1.02 15 1.72
31 0.351 0.515 0.372- 1 1.10
32 0.326 0.592 0.400- 1 1.10
33 0.359 0.614 0.595- 17 0.98
34 0.360 0.405 0.520- 2 1.10
35 0.351 0.428 0.633- 2 1.10
36 0.399 0.457 0.577- 2 1.10
37 0.487 0.567 0.411- 3 1.10
38 0.454 0.509 0.350- 3 1.10
39 0.456 0.505 0.469- 3 1.10
40 0.433 0.671 0.523- 19 0.97
41 0.435 0.657 0.301- 20 0.97
42 0.221 0.551 0.634- 9 1.49
43 0.201 0.532 0.478- 9 1.49
44 0.158 0.351 0.687- 10 1.49
45 0.194 0.447 0.761- 10 1.49
46 0.269 0.335 0.548- 11 1.49
47 0.190 0.304 0.543- 11 1.49
48 0.250 0.393 0.382- 26 1.02
49 0.196 0.380 0.375- 26 1.02
50 0.123 0.519 0.695- 27 1.02
51 0.101 0.465 0.622- 27 1.02
52 0.571 0.359 0.264- 4 1.10
53 0.626 0.333 0.290- 4 1.10
54 0.613 0.265 0.477- 21 0.98
55 0.508 0.403 0.419- 5 1.10
56 0.526 0.391 0.531- 5 1.10
57 0.510 0.321 0.466- 5 1.10
58 0.505 0.175 0.264- 6 1.10
59 0.505 0.252 0.205- 6 1.10
60 0.494 0.251 0.321- 6 1.10
61 0.593 0.152 0.384- 23 0.97
62 0.591 0.198 0.153- 24 0.97
63 0.674 0.452 0.541- 14 1.49
64 0.684 0.481 0.384- 14 1.49
65 0.616 0.652 0.605- 15 1.49
66 0.627 0.537 0.660- 15 1.49
67 0.563 0.615 0.416- 16 1.50
68 0.630 0.685 0.427- 16 1.49
69 0.608 0.558 0.269- 29 1.02
70 0.656 0.600 0.275- 29 1.02
71 0.718 0.572 0.652- 30 1.02
72 0.713 0.649 0.607- 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)
0.351093990 0.555076040 0.421936670
0.363702400 0.446092900 0.568358680
0.455417840 0.539618290 0.411440850
0.590859040 0.327612920 0.309981500
0.526831810 0.369872030 0.463588590
0.514023660 0.227866340 0.268428340
0.331991080 0.522040830 0.532975220
0.406310620 0.597215200 0.417712070
0.226774040 0.505640020 0.555621180
0.171133160 0.422695610 0.678911650
0.222777730 0.356956150 0.522976970
0.586080330 0.361065720 0.426965180
0.574917620 0.238561010 0.292025560
0.652447150 0.480983430 0.460650100
0.643434930 0.589747170 0.598056150
0.612976000 0.615756810 0.408788310
0.335344950 0.582316070 0.608225320
0.279111550 0.500040070 0.524986620
0.407949050 0.641632170 0.512785620
0.406665130 0.648138930 0.329927430
0.614705920 0.312048860 0.495027090
0.608736380 0.436120830 0.431971540
0.590158940 0.199857400 0.386303580
0.604649330 0.201601350 0.212161310
0.207177980 0.426956880 0.587048680
0.223992570 0.369277280 0.409415680
0.123601210 0.470970840 0.671784430
0.636957210 0.562052060 0.487657040
0.624152380 0.596504140 0.298876210
0.696199110 0.609548090 0.634388940
0.350659310 0.514660820 0.371882260
0.326169130 0.592221120 0.399888560
0.359101190 0.614486410 0.595145300
0.360374890 0.405097130 0.519858650
0.351031200 0.428033440 0.632864730
0.399419680 0.457089770 0.576634800
0.487204000 0.567262880 0.410668910
0.453994170 0.509020240 0.350465110
0.456386560 0.505438470 0.468874680
0.433183540 0.670960310 0.523081370
0.435004930 0.656884100 0.301130620
0.221044900 0.551352030 0.633587380
0.201312830 0.532270770 0.477889690
0.158268720 0.350967350 0.687059460
0.194187980 0.447015090 0.760803680
0.268690960 0.335288650 0.547983780
0.189647460 0.303578290 0.543392350
0.250414560 0.393334390 0.381545900
0.195508050 0.380024250 0.375497700
0.123445770 0.518576760 0.695487540
0.100955570 0.465022510 0.621958380
0.571438790 0.359362780 0.264018540
0.626188720 0.332724250 0.290396430
0.613164550 0.264921010 0.477474220
0.507705260 0.402840210 0.419014560
0.525599110 0.391327400 0.531117790
0.510036320 0.320966720 0.465930350
0.504695010 0.174755450 0.263802200
0.504748590 0.252035820 0.205085100
0.493599000 0.250752510 0.321179700
0.592901720 0.151518610 0.384059070
0.591420240 0.197503810 0.153450320
0.674477620 0.452234350 0.541305920
0.684150730 0.480615720 0.383986640
0.615915480 0.651838850 0.604705190
0.627068000 0.536767560 0.659769650
0.563265170 0.614946080 0.416310020
0.630033900 0.684590490 0.426710620
0.607746890 0.558004680 0.268993570
0.655766280 0.600008740 0.274734090
0.717565720 0.572358310 0.652198170
0.713166350 0.648602740 0.607166780
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)
0.35109399 0.55507604 0.42193667
0.36370240 0.44609290 0.56835868
0.45541784 0.53961829 0.41144085
0.59085904 0.32761292 0.30998150
0.52683181 0.36987203 0.46358859
0.51402366 0.22786634 0.26842834
0.33199108 0.52204083 0.53297522
0.40631062 0.59721520 0.41771207
0.22677404 0.50564002 0.55562118
0.17113316 0.42269561 0.67891165
0.22277773 0.35695615 0.52297697
0.58608033 0.36106572 0.42696518
0.57491762 0.23856101 0.29202556
0.65244715 0.48098343 0.46065010
0.64343493 0.58974717 0.59805615
0.61297600 0.61575681 0.40878831
0.33534495 0.58231607 0.60822532
0.27911155 0.50004007 0.52498662
0.40794905 0.64163217 0.51278562
0.40666513 0.64813893 0.32992743
0.61470592 0.31204886 0.49502709
0.60873638 0.43612083 0.43197154
0.59015894 0.19985740 0.38630358
0.60464933 0.20160135 0.21216131
0.20717798 0.42695688 0.58704868
0.22399257 0.36927728 0.40941568
0.12360121 0.47097084 0.67178443
0.63695721 0.56205206 0.48765704
0.62415238 0.59650414 0.29887621
0.69619911 0.60954809 0.63438894
0.35065931 0.51466082 0.37188226
0.32616913 0.59222112 0.39988856
0.35910119 0.61448641 0.59514530
0.36037489 0.40509713 0.51985865
0.35103120 0.42803344 0.63286473
0.39941968 0.45708977 0.57663480
0.48720400 0.56726288 0.41066891
0.45399417 0.50902024 0.35046511
0.45638656 0.50543847 0.46887468
0.43318354 0.67096031 0.52308137
0.43500493 0.65688410 0.30113062
0.22104490 0.55135203 0.63358738
0.20131283 0.53227077 0.47788969
0.15826872 0.35096735 0.68705946
0.19418798 0.44701509 0.76080368
0.26869096 0.33528865 0.54798378
0.18964746 0.30357829 0.54339235
0.25041456 0.39333439 0.38154590
0.19550805 0.38002425 0.37549770
0.12344577 0.51857676 0.69548754
0.10095557 0.46502251 0.62195838
0.57143879 0.35936278 0.26401854
0.62618872 0.33272425 0.29039643
0.61316455 0.26492101 0.47747422
0.50770526 0.40284021 0.41901456
0.52559911 0.39132740 0.53111779
0.51003632 0.32096672 0.46593035
0.50469501 0.17475545 0.26380220
0.50474859 0.25203582 0.20508510
0.49359900 0.25075251 0.32117970
0.59290172 0.15151861 0.38405907
0.59142024 0.19750381 0.15345032
0.67447762 0.45223435 0.54130592
0.68415073 0.48061572 0.38398664
0.61591548 0.65183885 0.60470519
0.62706800 0.53676756 0.65976965
0.56326517 0.61494608 0.41631002
0.63003390 0.68459049 0.42671062
0.60774689 0.55800468 0.26899357
0.65576628 0.60000874 0.27473409
0.71756572 0.57235831 0.65219817
0.71316635 0.64860274 0.60716678
position of ions in cartesian coordinates (Angst):
10.53281970 11.10152080 6.32905005
10.91107200 8.92185800 8.52538020
13.66253520 10.79236580 6.17161275
17.72577120 6.55225840 4.64972250
15.80495430 7.39744060 6.95382885
15.42070980 4.55732680 4.02642510
9.95973240 10.44081660 7.99462830
12.18931860 11.94430400 6.26568105
6.80322120 10.11280040 8.33431770
5.13399480 8.45391220 10.18367475
6.68333190 7.13912300 7.84465455
17.58240990 7.22131440 6.40447770
17.24752860 4.77122020 4.38038340
19.57341450 9.61966860 6.90975150
19.30304790 11.79494340 8.97084225
18.38928000 12.31513620 6.13182465
10.06034850 11.64632140 9.12337980
8.37334650 10.00080140 7.87479930
12.23847150 12.83264340 7.69178430
12.19995390 12.96277860 4.94891145
18.44117760 6.24097720 7.42540635
18.26209140 8.72241660 6.47957310
17.70476820 3.99714800 5.79455370
18.13947990 4.03202700 3.18241965
6.21533940 8.53913760 8.80573020
6.71977710 7.38554560 6.14123520
3.70803630 9.41941680 10.07676645
19.10871630 11.24104120 7.31485560
18.72457140 11.93008280 4.48314315
20.88597330 12.19096180 9.51583410
10.51977930 10.29321640 5.57823390
9.78507390 11.84442240 5.99832840
10.77303570 12.28972820 8.92717950
10.81124670 8.10194260 7.79787975
10.53093600 8.56066880 9.49297095
11.98259040 9.14179540 8.64952200
14.61612000 11.34525760 6.16003365
13.61982510 10.18040480 5.25697665
13.69159680 10.10876940 7.03312020
12.99550620 13.41920620 7.84622055
13.05014790 13.13768200 4.51695930
6.63134700 11.02704060 9.50381070
6.03938490 10.64541540 7.16834535
4.74806160 7.01934700 10.30589190
5.82563940 8.94030180 11.41205520
8.06072880 6.70577300 8.21975670
5.68942380 6.07156580 8.15088525
7.51243680 7.86668780 5.72318850
5.86524150 7.60048500 5.63246550
3.70337310 10.37153520 10.43231310
3.02866710 9.30045020 9.32937570
17.14316370 7.18725560 3.96027810
18.78566160 6.65448500 4.35594645
18.39493650 5.29842020 7.16211330
15.23115780 8.05680420 6.28521840
15.76797330 7.82654800 7.96676685
15.30108960 6.41933440 6.98895525
15.14085030 3.49510900 3.95703300
15.14245770 5.04071640 3.07627650
14.80797000 5.01505020 4.81769550
17.78705160 3.03037220 5.76088605
17.74260720 3.95007620 2.30175480
20.23432860 9.04468700 8.11958880
20.52452190 9.61231440 5.75979960
18.47746440 13.03677700 9.07057785
18.81204000 10.73535120 9.89654475
16.89795510 12.29892160 6.24465030
18.90101700 13.69180980 6.40065930
18.23240670 11.16009360 4.03490355
19.67298840 12.00017480 4.12101135
21.52697160 11.44716620 9.78297255
21.39499050 12.97205480 9.10750170
--------------------------------------------------------------------------------------------------------
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 1508473. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7995. 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 2401
Maximum index for augmentation-charges 4251 (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) : 0.1617900E+04 (-0.4227198E+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 = 14451.04029861
-Hartree energ DENC = -19969.55715251
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.63870976
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.03004346
eigenvalues EBANDS = -933.04197815
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1617.89978643 eV
energy without entropy = 1617.92982990 energy(sigma->0) = 1617.90980092
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.1321164E+04 (-0.1243858E+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 = 14451.04029861
-Hartree energ DENC = -19969.55715251
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.63870976
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04712951
eigenvalues EBANDS = -2254.28326878
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 296.73566878 eV
energy without entropy = 296.68853926 energy(sigma->0) = 296.71995894
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 364
total energy-change (2. order) :-0.6547633E+03 (-0.6510584E+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 = 14451.04029861
-Hartree energ DENC = -19969.55715251
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.63870976
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01927213
eigenvalues EBANDS = -2909.01875756
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -358.02767739 eV
energy without entropy = -358.04694952 energy(sigma->0) = -358.03410143
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.7545315E+02 (-0.7513960E+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 = 14451.04029861
-Hartree energ DENC = -19969.55715251
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.63870976
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03038850
eigenvalues EBANDS = -2984.48301981
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.48082326 eV
energy without entropy = -433.51121176 energy(sigma->0) = -433.49095276
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.1711356E+01 (-0.1708647E+01)
number of electron 183.9999973 magnetization
augmentation part 8.2937291 magnetization
Broyden mixing:
rms(total) = 0.42655E+01 rms(broyden)= 0.42630E+01
rms(prec ) = 0.44258E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14451.04029861
-Hartree energ DENC = -19969.55715251
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.63870976
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03063629
eigenvalues EBANDS = -2986.19462338
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.19217904 eV
energy without entropy = -435.22281534 energy(sigma->0) = -435.20239114
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.4606686E+02 (-0.1503377E+02)
number of electron 183.9999978 magnetization
augmentation part 6.3962397 magnetization
Broyden mixing:
rms(total) = 0.20823E+01 rms(broyden)= 0.20815E+01
rms(prec ) = 0.21202E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1496
1.1496
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14451.04029861
-Hartree energ DENC = -20396.35216854
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.98446958
PAW double counting = 10127.53491087 -9982.05134337
entropy T*S EENTRO = 0.04372929
eigenvalues EBANDS = -2533.56692198
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.12531994 eV
energy without entropy = -389.16904923 energy(sigma->0) = -389.13989637
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.3518132E+01 (-0.1244887E+01)
number of electron 183.9999977 magnetization
augmentation part 6.1016037 magnetization
Broyden mixing:
rms(total) = 0.10416E+01 rms(broyden)= 0.10414E+01
rms(prec ) = 0.10667E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2889
1.2889 1.2889
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14451.04029861
-Hartree energ DENC = -20536.66928333
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.20777520
PAW double counting = 15033.08460020 -14888.32140774
entropy T*S EENTRO = 0.04531408
eigenvalues EBANDS = -2397.23619026
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.60718765 eV
energy without entropy = -385.65250173 energy(sigma->0) = -385.62229235
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1446953E+01 (-0.2394690E+00)
number of electron 183.9999976 magnetization
augmentation part 6.1980171 magnetization
Broyden mixing:
rms(total) = 0.42989E+00 rms(broyden)= 0.42982E+00
rms(prec ) = 0.44862E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4722
2.2682 1.0742 1.0742
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14451.04029861
-Hartree energ DENC = -20607.35372410
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.20920041
PAW double counting = 17257.95156790 -17113.39765048
entropy T*S EENTRO = 0.02833207
eigenvalues EBANDS = -2328.87996454
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.16023454 eV
energy without entropy = -384.18856660 energy(sigma->0) = -384.16967856
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.5560777E+00 (-0.9317361E-01)
number of electron 183.9999976 magnetization
augmentation part 6.1684037 magnetization
Broyden mixing:
rms(total) = 0.11351E+00 rms(broyden)= 0.11332E+00
rms(prec ) = 0.13341E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3334
2.3053 1.0968 0.9657 0.9657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14451.04029861
-Hartree energ DENC = -20688.00629325
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.40049113
PAW double counting = 18929.55314527 -18785.30016314
entropy T*S EENTRO = 0.02523174
eigenvalues EBANDS = -2251.55857284
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.60415688 eV
energy without entropy = -383.62938862 energy(sigma->0) = -383.61256746
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.6638099E-01 (-0.2216085E-01)
number of electron 183.9999976 magnetization
augmentation part 6.1591181 magnetization
Broyden mixing:
rms(total) = 0.87100E-01 rms(broyden)= 0.86861E-01
rms(prec ) = 0.10313E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2445
2.2512 1.3559 1.0274 1.0274 0.5605
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14451.04029861
-Hartree energ DENC = -20705.36767689
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.91566932
PAW double counting = 19012.01268381 -18867.72823267
entropy T*S EENTRO = 0.04440550
eigenvalues EBANDS = -2234.69662917
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53777589 eV
energy without entropy = -383.58218138 energy(sigma->0) = -383.55257772
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.2496399E-01 (-0.5281065E-02)
number of electron 183.9999976 magnetization
augmentation part 6.1550819 magnetization
Broyden mixing:
rms(total) = 0.63429E-01 rms(broyden)= 0.63260E-01
rms(prec ) = 0.79221E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2870
2.0015 2.0015 1.1588 1.1588 0.9354 0.4658
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14451.04029861
-Hartree energ DENC = -20717.43707768
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.15110829
PAW double counting = 18999.07074889 -18854.73582607
entropy T*S EENTRO = 0.04436596
eigenvalues EBANDS = -2222.88813548
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51281190 eV
energy without entropy = -383.55717785 energy(sigma->0) = -383.52760055
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.1416353E-01 (-0.1715306E-01)
number of electron 183.9999976 magnetization
augmentation part 6.1553282 magnetization
Broyden mixing:
rms(total) = 0.49422E-01 rms(broyden)= 0.49255E-01
rms(prec ) = 0.61156E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2769
2.2202 2.2202 1.1821 1.1821 0.9809 0.7549 0.3981
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14451.04029861
-Hartree energ DENC = -20735.49428334
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.48891114
PAW double counting = 18987.16170579 -18842.75887227
entropy T*S EENTRO = 0.04225596
eigenvalues EBANDS = -2205.22036986
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49864837 eV
energy without entropy = -383.54090433 energy(sigma->0) = -383.51273369
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.9285545E-02 (-0.1161015E-02)
number of electron 183.9999976 magnetization
augmentation part 6.1536977 magnetization
Broyden mixing:
rms(total) = 0.46315E-01 rms(broyden)= 0.46285E-01
rms(prec ) = 0.56213E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3255
2.6412 2.6412 1.0894 1.0894 0.9109 0.9109 0.8752 0.4462
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14451.04029861
-Hartree energ DENC = -20747.22434186
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.71292769
PAW double counting = 18988.88581332 -18844.45925413
entropy T*S EENTRO = 0.04609461
eigenvalues EBANDS = -2193.73260665
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48936282 eV
energy without entropy = -383.53545743 energy(sigma->0) = -383.50472769
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.2913768E-02 (-0.4105522E-02)
number of electron 183.9999976 magnetization
augmentation part 6.1506160 magnetization
Broyden mixing:
rms(total) = 0.33630E-01 rms(broyden)= 0.33460E-01
rms(prec ) = 0.40177E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2776
2.7349 2.7349 1.1160 1.1160 1.0253 0.9775 0.9775 0.4082 0.4082
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14451.04029861
-Hartree energ DENC = -20760.90403165
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.91913860
PAW double counting = 18962.41034830 -18817.95308552
entropy T*S EENTRO = 0.04476968
eigenvalues EBANDS = -2180.28559266
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48644905 eV
energy without entropy = -383.53121873 energy(sigma->0) = -383.50137228
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) :-0.5566186E-02 (-0.2590785E-02)
number of electron 183.9999976 magnetization
augmentation part 6.1486965 magnetization
Broyden mixing:
rms(total) = 0.34703E-01 rms(broyden)= 0.34542E-01
rms(prec ) = 0.40225E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2271
3.1584 2.5508 1.1001 1.1001 1.0267 1.0267 0.9078 0.5883 0.4948 0.3171
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14451.04029861
-Hartree energ DENC = -20766.02739980
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.97996188
PAW double counting = 18953.44348605 -18808.98104775
entropy T*S EENTRO = 0.04440176
eigenvalues EBANDS = -2175.23342158
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49201524 eV
energy without entropy = -383.53641700 energy(sigma->0) = -383.50681583
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.3734931E-02 (-0.2288441E-03)
number of electron 183.9999976 magnetization
augmentation part 6.1493173 magnetization
Broyden mixing:
rms(total) = 0.15771E-01 rms(broyden)= 0.15720E-01
rms(prec ) = 0.20473E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2370
3.2601 2.4909 1.1148 1.1148 1.1383 1.1383 1.1077 0.7201 0.7201 0.4758
0.3259
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14451.04029861
-Hartree energ DENC = -20770.00776595
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.01911468
PAW double counting = 18945.91971143 -18801.45193622
entropy T*S EENTRO = 0.04490195
eigenvalues EBANDS = -2171.30178027
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49575017 eV
energy without entropy = -383.54065212 energy(sigma->0) = -383.51071749
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.1063292E-01 (-0.2506265E-03)
number of electron 183.9999976 magnetization
augmentation part 6.1488009 magnetization
Broyden mixing:
rms(total) = 0.94644E-02 rms(broyden)= 0.94567E-02
rms(prec ) = 0.13762E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3598
4.2428 2.4898 2.0408 1.0759 1.0759 1.0949 1.0949 0.9896 0.6996 0.6996
0.4884 0.3250
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14451.04029861
-Hartree energ DENC = -20775.13342942
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.06308085
PAW double counting = 18945.42988704 -18800.96228743
entropy T*S EENTRO = 0.04523090
eigenvalues EBANDS = -2166.23086923
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50638309 eV
energy without entropy = -383.55161398 energy(sigma->0) = -383.52146005
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 284
total energy-change (2. order) :-0.1236578E-01 (-0.2891078E-03)
number of electron 183.9999976 magnetization
augmentation part 6.1486837 magnetization
Broyden mixing:
rms(total) = 0.75769E-02 rms(broyden)= 0.75723E-02
rms(prec ) = 0.95276E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4046
4.6768 2.5074 2.2955 1.1027 1.1027 1.2847 1.0619 1.0619 0.8244 0.8244
0.7026 0.4886 0.3260
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14451.04029861
-Hartree energ DENC = -20783.05497949
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11469810
PAW double counting = 18931.21712069 -18786.74358300
entropy T*S EENTRO = 0.04610879
eigenvalues EBANDS = -2158.38011818
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51874887 eV
energy without entropy = -383.56485766 energy(sigma->0) = -383.53411846
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.8450307E-02 (-0.1583909E-03)
number of electron 183.9999976 magnetization
augmentation part 6.1483749 magnetization
Broyden mixing:
rms(total) = 0.54730E-02 rms(broyden)= 0.54658E-02
rms(prec ) = 0.66849E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4230
5.2131 2.5007 2.5007 1.2321 1.2321 1.2019 1.0558 1.0558 0.9423 0.9423
0.6165 0.6165 0.4864 0.3259
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14451.04029861
-Hartree energ DENC = -20785.83392691
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12327519
PAW double counting = 18930.95758936 -18786.48530229
entropy T*S EENTRO = 0.04703812
eigenvalues EBANDS = -2155.61787684
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52719917 eV
energy without entropy = -383.57423729 energy(sigma->0) = -383.54287854
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) :-0.5074194E-02 (-0.2929674E-04)
number of electron 183.9999976 magnetization
augmentation part 6.1483241 magnetization
Broyden mixing:
rms(total) = 0.51220E-02 rms(broyden)= 0.51192E-02
rms(prec ) = 0.60434E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4632
5.5546 2.8283 2.5257 1.4411 1.4411 1.1135 1.0858 1.0858 0.9431 0.9431
0.7566 0.7566 0.6592 0.4885 0.3260
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14451.04029861
-Hartree energ DENC = -20787.08691765
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12040945
PAW double counting = 18932.47752628 -18788.00452492
entropy T*S EENTRO = 0.04791158
eigenvalues EBANDS = -2154.36868231
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53227337 eV
energy without entropy = -383.58018495 energy(sigma->0) = -383.54824389
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 380
total energy-change (2. order) :-0.4867778E-02 (-0.4820384E-04)
number of electron 183.9999976 magnetization
augmentation part 6.1484197 magnetization
Broyden mixing:
rms(total) = 0.48823E-02 rms(broyden)= 0.48723E-02
rms(prec ) = 0.59789E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3989
5.5150 2.8683 2.5364 1.4324 1.4324 1.1105 1.0914 1.0914 0.9639 0.9639
0.7518 0.7518 0.6824 0.4882 0.3260 0.3758
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14451.04029861
-Hartree energ DENC = -20787.91127946
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11428859
PAW double counting = 18936.53736437 -18792.06411445
entropy T*S EENTRO = 0.04946939
eigenvalues EBANDS = -2153.54487379
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53714114 eV
energy without entropy = -383.58661053 energy(sigma->0) = -383.55363094
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.2044938E-03 (-0.1162187E-04)
number of electron 183.9999976 magnetization
augmentation part 6.1484924 magnetization
Broyden mixing:
rms(total) = 0.49348E-02 rms(broyden)= 0.49333E-02
rms(prec ) = 0.60098E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3179
5.5116 2.8819 2.5354 1.4338 1.4338 1.1083 1.0941 1.0941 0.9629 0.9629
0.7491 0.7491 0.6836 0.4882 0.3260 0.2708 0.1189
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14451.04029861
-Hartree energ DENC = -20787.90781709
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11523219
PAW double counting = 18936.71578057 -18792.24274260
entropy T*S EENTRO = 0.04913748
eigenvalues EBANDS = -2153.54853140
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53693665 eV
energy without entropy = -383.58607413 energy(sigma->0) = -383.55331581
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.1155736E-04 (-0.4722929E-06)
number of electron 183.9999976 magnetization
augmentation part 6.1485041 magnetization
Broyden mixing:
rms(total) = 0.49318E-02 rms(broyden)= 0.49317E-02
rms(prec ) = 0.60159E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3190
5.5758 2.9253 2.5462 1.4409 1.4409 0.9716 0.9716 1.1285 1.0886 1.0886
0.6223 0.6223 0.7478 0.7478 0.6857 0.4883 0.3257 0.3243
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14451.04029861
-Hartree energ DENC = -20787.91253224
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11526540
PAW double counting = 18936.74478209 -18792.27180144
entropy T*S EENTRO = 0.04915873
eigenvalues EBANDS = -2153.54382495
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53694821 eV
energy without entropy = -383.58610694 energy(sigma->0) = -383.55333445
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.4513127E-05 (-0.2187263E-06)
number of electron 183.9999976 magnetization
augmentation part 6.1485041 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14451.04029861
-Hartree energ DENC = -20787.94813156
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11570694
PAW double counting = 18937.10956266 -18792.63663672
entropy T*S EENTRO = 0.04920439
eigenvalues EBANDS = -2153.50866263
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53695272 eV
energy without entropy = -383.58615711 energy(sigma->0) = -383.55335418
--------------------------------------------------------------------------------------------------------
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 -57.6106 2 -57.5319 3 -57.9142 4 -57.6934 5 -57.6205
6 -58.0304 7 -93.1834 8 -93.4780 9 -93.3093 10 -93.0342
11 -92.9841 12 -93.2304 13 -93.5935 14 -93.2587 15 -93.0273
16 -93.0963 17 -79.4838 18 -79.9352 19 -80.4100 20 -80.1644
21 -79.5553 22 -79.8964 23 -80.5092 24 -80.2879 25 -72.2084
26 -72.3914 27 -72.5390 28 -72.1156 29 -72.4605 30 -72.4772
31 -41.7156 32 -41.6379 33 -43.5430 34 -41.3445 35 -41.2906
36 -41.3730 37 -41.7042 38 -41.7311 39 -41.6798 40 -44.7681
41 -44.5902 42 -40.0687 43 -39.9684 44 -40.0309 45 -40.0305
46 -39.9385 47 -40.0165 48 -43.0963 49 -43.1110 50 -43.2272
51 -43.2399 52 -41.8205 53 -41.7256 54 -43.6300 55 -41.4480
56 -41.3892 57 -41.4635 58 -41.8144 59 -41.8648 60 -41.7984
61 -44.8192 62 -44.7206 63 -40.0347 64 -39.9790 65 -40.0829
66 -40.0460 67 -40.0836 68 -40.0842 69 -43.1981 70 -43.1871
71 -43.1732 72 -43.1845
E-fermi : -5.3832 XC(G=0): -1.1346 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0679 2.00000
2 -24.9235 2.00000
3 -24.5045 2.00000
4 -24.4176 2.00000
5 -24.2458 2.00000
6 -24.2233 2.00000
7 -23.7179 2.00000
8 -23.6976 2.00000
9 -20.7232 2.00000
10 -20.7177 2.00000
11 -20.5646 2.00000
12 -20.5333 2.00000
13 -19.7649 2.00000
14 -19.7643 2.00000
15 -17.3229 2.00000
16 -17.2199 2.00000
17 -16.8273 2.00000
18 -16.7362 2.00000
19 -16.4287 2.00000
20 -16.3540 2.00000
21 -13.7515 2.00000
22 -13.7306 2.00000
23 -13.4501 2.00000
24 -13.3443 2.00000
25 -13.0004 2.00000
26 -12.9696 2.00000
27 -12.5387 2.00000
28 -12.4213 2.00000
29 -12.4010 2.00000
30 -12.3547 2.00000
31 -11.8025 2.00000
32 -11.7806 2.00000
33 -11.6413 2.00000
34 -11.5933 2.00000
35 -11.5690 2.00000
36 -11.5067 2.00000
37 -10.6912 2.00000
38 -10.6559 2.00000
39 -10.3098 2.00000
40 -10.2259 2.00000
41 -10.0276 2.00000
42 -9.9841 2.00000
43 -9.8783 2.00000
44 -9.8368 2.00000
45 -9.7964 2.00000
46 -9.7834 2.00000
47 -9.6997 2.00000
48 -9.6266 2.00000
49 -9.5298 2.00000
50 -9.4889 2.00000
51 -9.3839 2.00000
52 -9.3420 2.00000
53 -9.2731 2.00000
54 -9.1936 2.00000
55 -9.1546 2.00000
56 -9.1154 2.00000
57 -8.8381 2.00000
58 -8.8277 2.00000
59 -8.7512 2.00000
60 -8.6922 2.00000
61 -8.6246 2.00000
62 -8.5074 2.00000
63 -8.2856 2.00000
64 -8.2797 2.00000
65 -8.2043 2.00000
66 -8.1593 2.00000
67 -8.0301 2.00000
68 -8.0121 2.00000
69 -7.8534 2.00000
70 -7.7895 2.00000
71 -7.7117 2.00000
72 -7.5829 2.00000
73 -7.4712 2.00000
74 -7.3861 2.00000
75 -7.3126 2.00000
76 -7.2784 2.00000
77 -7.2176 2.00000
78 -7.1036 2.00000
79 -7.0840 2.00000
80 -7.0390 2.00000
81 -6.8879 2.00000
82 -6.8337 2.00000
83 -6.7370 2.00000
84 -6.6596 2.00000
85 -6.2905 2.00000
86 -6.2356 2.00000
87 -6.0396 2.00004
88 -6.0362 2.00004
89 -5.7013 2.04702
90 -5.6083 2.06745
91 -5.5546 2.00654
92 -5.5123 1.87892
93 -0.9056 -0.00000
94 -0.7037 -0.00000
95 -0.4794 -0.00000
96 -0.4545 -0.00000
97 -0.2778 -0.00000
98 -0.2444 -0.00000
99 -0.1010 -0.00000
100 -0.0238 0.00000
101 0.0787 0.00000
102 0.1907 0.00000
103 0.2199 0.00000
104 0.2500 0.00000
105 0.2930 0.00000
106 0.3318 0.00000
107 0.3432 0.00000
108 0.3972 0.00000
109 0.4267 0.00000
110 0.4657 0.00000
111 0.4988 0.00000
112 0.5385 0.00000
113 0.5674 0.00000
114 0.6225 0.00000
115 0.6462 0.00000
116 0.6554 0.00000
117 0.6890 0.00000
118 0.7049 0.00000
119 0.7561 0.00000
120 0.7794 0.00000
121 0.7874 0.00000
122 0.8311 0.00000
123 0.8680 0.00000
124 0.8878 0.00000
125 0.9170 0.00000
126 0.9284 0.00000
127 0.9687 0.00000
128 1.0147 0.00000
129 1.0412 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
10.181 13.539 0.000 -0.003 -0.001 -0.001 0.010 0.004
13.539 18.002 0.000 -0.004 -0.002 -0.001 0.014 0.006
0.000 0.000 -4.317 -0.002 0.003 8.448 0.004 -0.005
-0.003 -0.004 -0.002 -4.313 -0.001 0.004 8.441 0.002
-0.001 -0.002 0.003 -0.001 -4.314 -0.005 0.002 8.441
-0.001 -0.001 8.448 0.004 -0.005 -18.666 -0.009 0.010
0.010 0.014 0.004 8.441 0.002 -0.009 -18.652 -0.004
0.004 0.006 -0.005 0.002 8.441 0.010 -0.004 -18.653
total augmentation occupancy for first ion, spin component: 1
7.264 -3.079 0.016 -0.194 -0.114 0.002 -0.030 -0.017
-3.079 1.331 -0.011 0.156 0.083 -0.001 0.017 0.010
0.016 -0.011 1.593 -0.005 0.003 0.137 0.005 -0.006
-0.194 0.156 -0.005 1.599 -0.006 0.005 0.128 0.002
-0.114 0.083 0.003 -0.006 1.593 -0.006 0.002 0.128
0.002 -0.001 0.137 0.005 -0.006 0.012 0.001 -0.001
-0.030 0.017 0.005 0.128 0.002 0.001 0.011 0.000
-0.017 0.010 -0.006 0.002 0.128 -0.001 0.000 0.011
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 3021.32497 5442.08020 5987.62264 976.89461 1041.09431 -849.66385
Hartree 5103.71583 7467.58654 8218.51716 744.84884 877.05964 -810.12633
E(xc) -724.03570 -723.57632 -724.05024 0.71674 0.40041 0.00991
Local -10105.53677-14872.13391-16210.85276 -1679.01309 -1904.88370 1672.39005
n-local -63.38758 -63.63529 -66.46469 0.34006 0.62755 1.16556
augment 10.06271 9.32174 11.92727 -2.14529 -0.61757 -0.50066
Kinetic 2733.85731 2716.45899 2758.87813 -41.48846 -13.64673 -13.11517
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.2364888 -11.1353002 -11.6597322 0.1534109 0.0339199 0.1595013
in kB -2.0003164 -1.9823028 -2.0756621 0.0273102 0.0060384 0.0283944
external PRESSURE = -2.0194271 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
-----------------------------------------------------------------------------------------------
0.846E+02 -.155E+02 0.116E+03 -.832E+02 0.153E+02 -.113E+03 -.135E+01 0.185E+00 -.338E+01 -.335E-01 -.122E-01 0.780E-02
-.299E+02 0.125E+03 -.759E+02 0.283E+02 -.122E+03 0.752E+02 0.173E+01 -.246E+01 0.785E+00 -.413E-01 -.175E-02 0.511E-02
-.542E+02 0.146E+02 0.421E+02 0.520E+02 -.128E+02 -.418E+02 0.227E+01 -.179E+01 -.376E+00 -.411E-01 -.901E-02 0.374E-02
-.605E+02 -.101E+02 0.121E+03 0.594E+02 0.862E+01 -.118E+03 0.113E+01 0.148E+01 -.326E+01 -.104E-01 -.225E-01 -.224E-02
0.936E+02 0.361E+02 -.641E+02 -.905E+02 -.363E+02 0.632E+02 -.307E+01 0.124E+00 0.834E+00 -.141E-01 -.194E-01 0.536E-02
0.120E+03 0.857E+02 0.706E+02 -.117E+03 -.855E+02 -.697E+02 -.295E+01 -.218E+00 -.839E+00 -.118E-01 -.409E-02 -.258E-02
0.810E+01 0.211E+02 -.149E+01 -.441E+01 -.213E+02 0.142E+01 -.362E+01 0.171E+00 0.624E-01 -.408E-01 -.148E-01 0.708E-02
-.601E+00 -.228E+02 0.580E+02 0.117E+01 0.194E+02 -.588E+02 -.520E+00 0.333E+01 0.835E+00 -.381E-01 -.587E-02 0.368E-02
0.172E+03 -.127E+03 -.123E+02 -.175E+03 0.129E+03 0.129E+02 0.230E+01 -.202E+01 -.592E+00 -.278E-01 -.604E-01 0.126E-01
0.898E+02 0.755E+02 -.134E+03 -.902E+02 -.765E+02 0.136E+03 0.397E+00 0.888E+00 -.223E+01 0.234E-01 0.145E-01 -.457E-01
0.608E+02 0.183E+03 -.161E+02 -.602E+02 -.185E+03 0.154E+02 -.550E+00 0.239E+01 0.703E+00 -.190E-01 0.488E-01 0.109E-01
0.738E+01 0.345E+02 0.670E+01 -.959E+01 -.368E+02 -.696E+01 0.223E+01 0.232E+01 0.262E+00 -.119E-01 -.286E-01 0.506E-02
0.160E+02 0.492E+02 0.756E+02 -.185E+02 -.472E+02 -.765E+02 0.246E+01 -.201E+01 0.950E+00 -.812E-02 -.747E-02 -.981E-03
-.226E+03 0.138E+02 -.187E+02 0.229E+03 -.138E+02 0.196E+02 -.336E+01 -.208E-03 -.830E+00 0.169E-01 -.608E-01 0.213E-01
-.124E+02 -.725E+02 -.133E+03 0.114E+02 0.729E+02 0.135E+03 0.855E+00 -.467E+00 -.226E+01 -.392E-02 0.505E-02 0.548E-01
-.801E+01 -.172E+03 0.178E+02 0.726E+01 0.174E+03 -.189E+02 0.840E+00 -.157E+01 0.893E+00 -.260E-01 0.276E-01 0.456E-01
0.106E+03 -.186E+03 -.275E+03 -.131E+03 0.184E+03 0.304E+03 0.250E+02 0.154E+01 -.286E+02 -.450E-01 -.297E-01 0.133E-02
0.141E+03 -.392E+01 0.486E+02 -.140E+03 -.601E+01 -.596E+02 -.103E+01 0.997E+01 0.110E+02 -.769E-01 -.511E-01 0.194E-01
-.185E+02 -.248E+03 -.159E+03 -.107E+02 0.240E+03 0.176E+03 0.293E+02 0.780E+01 -.171E+02 -.560E-01 -.105E-01 0.521E-02
0.725E+02 -.229E+03 0.239E+03 -.108E+03 0.241E+03 -.246E+03 0.355E+02 -.117E+02 0.705E+01 -.520E-01 -.642E-02 -.286E-02
-.215E+03 0.141E+03 -.254E+03 0.233E+03 -.123E+03 0.283E+03 -.179E+02 -.173E+02 -.291E+02 -.146E-01 -.241E-01 0.701E-02
-.827E+02 -.567E+02 0.219E+02 0.705E+02 0.678E+02 -.283E+02 0.123E+02 -.110E+02 0.633E+01 -.178E-01 -.824E-01 0.198E-01
-.912E+02 0.250E+03 -.141E+03 0.959E+02 -.225E+03 0.166E+03 -.470E+01 -.246E+02 -.250E+02 -.142E-01 -.521E-02 -.168E-03
-.201E+03 0.180E+03 0.204E+03 0.234E+03 -.190E+03 -.190E+03 -.334E+02 0.103E+02 -.142E+02 -.808E-02 -.327E-02 0.104E-02
0.127E+03 0.630E+02 -.541E+02 -.127E+03 -.646E+02 0.547E+02 -.331E+00 0.160E+01 -.670E+00 -.273E-01 -.195E-02 -.241E-01
0.100E+03 0.132E+03 0.161E+03 -.980E+02 -.147E+03 -.159E+03 -.239E+01 0.153E+02 -.257E+01 -.831E-02 0.142E-01 0.443E-01
0.206E+03 -.308E+02 -.701E+02 -.206E+03 0.212E+02 0.794E+02 -.274E+00 0.963E+01 -.936E+01 0.517E-01 -.126E-01 -.219E-01
-.106E+03 -.928E+02 -.406E+02 0.106E+03 0.937E+02 0.404E+02 -.634E+00 -.871E+00 0.142E+00 -.385E-02 -.305E-01 0.649E-01
-.798E+02 -.124E+03 0.176E+03 0.719E+02 0.138E+03 -.176E+03 0.790E+01 -.136E+02 -.167E-01 0.109E-01 -.187E-01 -.918E-02
-.171E+03 -.913E+02 -.125E+03 0.161E+03 0.951E+02 0.136E+03 0.103E+02 -.378E+01 -.107E+02 0.275E-01 0.333E-02 0.311E-01
0.188E+02 0.433E+02 0.689E+02 -.189E+02 -.471E+02 -.726E+02 0.114E+00 0.384E+01 0.361E+01 -.858E-02 -.140E-02 0.205E-02
0.645E+02 -.535E+02 0.447E+02 -.681E+02 0.571E+02 -.463E+02 0.359E+01 -.353E+01 0.162E+01 -.569E-02 -.454E-02 0.196E-02
-.399E+02 -.848E+02 -.283E+02 0.457E+02 0.902E+02 0.269E+02 -.580E+01 -.540E+01 0.144E+01 -.847E-02 -.497E-02 0.127E-02
0.145E+01 0.713E+02 0.273E+02 -.192E+01 -.753E+02 -.308E+02 0.482E+00 0.404E+01 0.351E+01 -.109E-01 0.175E-02 0.280E-02
0.118E+02 0.434E+02 -.717E+02 -.136E+02 -.452E+02 0.764E+02 0.184E+01 0.179E+01 -.474E+01 -.897E-02 0.440E-03 -.895E-03
-.543E+02 0.149E+02 -.298E+02 0.596E+02 -.139E+02 0.305E+02 -.521E+01 -.102E+01 -.652E+00 -.107E-01 -.120E-02 0.210E-02
-.530E+02 -.335E+02 0.759E+01 0.577E+02 0.361E+02 -.763E+01 -.468E+01 -.262E+01 0.393E-01 -.122E-01 -.282E-02 0.138E-02
-.163E+01 0.340E+02 0.640E+02 0.147E+01 -.369E+02 -.685E+02 0.172E+00 0.300E+01 0.444E+01 -.978E-02 -.214E-02 -.383E-03
-.116E+02 0.355E+02 -.412E+02 0.118E+02 -.389E+02 0.454E+02 -.192E+00 0.337E+01 -.422E+01 -.944E-02 -.226E-02 0.136E-02
-.742E+02 -.907E+02 -.355E+02 0.806E+02 0.958E+02 0.370E+02 -.637E+01 -.509E+01 -.152E+01 -.907E-02 0.388E-03 0.150E-02
-.741E+02 -.473E+02 0.709E+02 0.812E+02 0.490E+02 -.747E+02 -.714E+01 -.164E+01 0.388E+01 -.918E-02 0.313E-03 -.202E-02
0.293E+02 -.470E+02 -.378E+02 -.296E+02 0.489E+02 0.402E+02 0.307E+00 -.192E+01 -.241E+01 -.399E-02 -.146E-01 -.487E-02
0.514E+02 -.357E+02 0.375E+02 -.530E+02 0.368E+02 -.399E+02 0.158E+01 -.111E+01 0.242E+01 0.704E-03 -.128E-01 0.809E-02
0.320E+02 0.505E+02 -.233E+02 -.328E+02 -.535E+02 0.236E+02 0.817E+00 0.299E+01 -.285E+00 0.698E-02 0.122E-01 -.748E-02
0.184E+01 -.341E+01 -.554E+02 -.394E+00 0.441E+01 0.580E+02 -.144E+01 -.988E+00 -.256E+01 -.303E-02 -.189E-02 -.135E-01
-.188E+02 0.491E+02 -.138E+02 0.216E+02 -.500E+02 0.146E+02 -.284E+01 0.908E+00 -.782E+00 -.144E-01 0.946E-02 -.260E-02
0.392E+02 0.563E+02 -.508E+01 -.412E+02 -.586E+02 0.571E+01 0.205E+01 0.225E+01 -.633E+00 0.558E-02 0.156E-01 -.652E-03
-.356E+02 -.112E+02 0.612E+02 0.413E+02 0.145E+02 -.642E+02 -.565E+01 -.331E+01 0.299E+01 -.116E-01 -.303E-02 0.104E-01
0.829E+02 0.985E+00 0.623E+02 -.890E+02 0.432E+00 -.659E+02 0.603E+01 -.141E+01 0.364E+01 0.787E-02 0.286E-03 0.110E-01
0.330E+02 -.777E+02 -.370E+02 -.331E+02 0.845E+02 0.396E+02 0.620E-01 -.674E+01 -.262E+01 0.634E-02 -.119E-01 -.625E-02
0.830E+02 0.405E+01 0.469E+02 -.879E+02 -.493E+01 -.521E+02 0.486E+01 0.888E+00 0.524E+01 0.140E-01 -.439E-03 0.412E-02
0.205E+02 -.352E+02 0.669E+02 -.233E+02 0.383E+02 -.701E+02 0.273E+01 -.306E+01 0.329E+01 -.331E-02 -.706E-02 -.174E-02
-.819E+02 -.507E+01 0.435E+02 0.870E+02 0.559E+01 -.449E+02 -.506E+01 -.513E+00 0.143E+01 -.247E-02 -.623E-02 -.902E-03
-.306E+02 0.101E+03 -.195E+02 0.304E+02 -.108E+03 0.174E+02 0.255E+00 0.781E+01 0.201E+01 -.235E-02 -.271E-02 0.931E-03
0.431E+02 -.212E+02 0.290E+02 -.460E+02 0.244E+02 -.323E+02 0.282E+01 -.323E+01 0.322E+01 -.446E-02 -.560E-02 0.149E-02
0.163E+02 -.101E+02 -.731E+02 -.165E+02 0.122E+02 0.780E+02 0.198E+00 -.209E+01 -.496E+01 -.389E-02 -.516E-02 0.172E-02
0.471E+02 0.595E+02 -.201E+02 -.496E+02 -.642E+02 0.203E+02 0.248E+01 0.474E+01 -.227E+00 -.233E-02 -.296E-02 0.996E-03
0.377E+02 0.747E+02 0.154E+02 -.391E+02 -.799E+02 -.158E+02 0.142E+01 0.518E+01 0.337E+00 -.367E-02 -.164E-02 -.603E-04
0.367E+02 -.849E+01 0.671E+02 -.382E+02 0.108E+02 -.717E+02 0.142E+01 -.234E+01 0.459E+01 -.425E-02 -.948E-04 -.344E-02
0.589E+02 0.174E+01 -.247E+02 -.620E+02 0.478E+00 0.286E+02 0.304E+01 -.222E+01 -.386E+01 -.340E-02 -.179E-02 -.152E-03
-.212E+02 0.126E+03 -.138E+02 0.220E+02 -.134E+03 0.137E+02 -.791E+00 0.825E+01 0.893E-01 -.200E-02 -.208E-02 0.635E-03
0.166E+02 0.297E+02 0.111E+03 -.198E+02 -.305E+02 -.118E+03 0.318E+01 0.823E+00 0.762E+01 -.172E-02 -.955E-04 -.200E-02
-.557E+02 0.217E+02 -.397E+02 0.571E+02 -.229E+02 0.422E+02 -.136E+01 0.125E+01 -.248E+01 0.328E-02 -.803E-02 0.542E-02
-.684E+02 0.228E+01 0.334E+02 0.704E+02 -.229E+01 -.357E+02 -.197E+01 0.152E-01 0.237E+01 0.885E-02 -.121E-01 0.235E-02
0.117E+02 -.505E+02 -.263E+02 -.134E+02 0.530E+02 0.265E+02 0.169E+01 -.254E+01 -.267E+00 -.210E-02 0.488E-02 0.105E-01
0.238E+01 0.147E+02 -.516E+02 -.341E+01 -.169E+02 0.535E+02 0.104E+01 0.219E+01 -.194E+01 -.167E-02 -.341E-02 0.104E-01
0.259E+02 -.315E+02 0.123E+01 -.289E+02 0.315E+02 -.993E+00 0.300E+01 0.214E-01 -.231E+00 -.150E-01 0.218E-02 0.800E-02
-.227E+02 -.637E+02 0.701E+00 0.238E+02 0.665E+02 -.171E+00 -.103E+01 -.285E+01 -.530E+00 0.157E-02 0.157E-01 0.850E-02
0.204E+02 0.340E+02 0.653E+02 -.239E+02 -.393E+02 -.685E+02 0.353E+01 0.535E+01 0.322E+01 -.132E-01 -.204E-01 -.155E-01
-.887E+02 -.241E+02 0.531E+02 0.953E+02 0.247E+02 -.557E+02 -.666E+01 -.582E+00 0.262E+01 0.248E-01 0.204E-02 -.131E-01
-.777E+02 0.420E+02 -.378E+02 0.822E+02 -.472E+02 0.398E+02 -.450E+01 0.523E+01 -.200E+01 0.117E-01 -.792E-02 0.790E-02
-.668E+02 -.725E+02 0.138E+02 0.703E+02 0.780E+02 -.166E+02 -.357E+01 -.556E+01 0.279E+01 0.109E-01 0.953E-02 0.142E-02
-----------------------------------------------------------------------------------------------
-.422E+02 0.227E+02 0.915E+02 0.227E-12 -.156E-12 0.782E-13 0.429E+02 -.222E+02 -.918E+02 -.621E+00 -.486E+00 0.300E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.53282 11.10152 6.32905 -0.003261 -0.002169 0.000977
10.91107 8.92186 8.52538 -0.005999 0.000019 -0.000152
13.66254 10.79237 6.17161 -0.001076 -0.000092 -0.000234
17.72577 6.55226 4.64972 -0.000123 -0.001820 -0.001706
15.80495 7.39744 6.95383 -0.003491 -0.001386 -0.000281
15.42071 4.55733 4.02643 -0.000470 -0.002665 0.000128
9.95973 10.44082 7.99463 0.031469 0.003738 0.000938
12.18932 11.94430 6.26568 0.010571 0.002108 -0.001518
6.80322 10.11280 8.33432 0.014144 0.030606 -0.012195
5.13399 8.45391 10.18367 0.002246 -0.022636 0.014765
6.68333 7.13912 7.84465 0.002381 -0.015680 0.017675
17.58241 7.22131 6.40448 -0.001169 0.015894 0.004816
17.24753 4.77122 4.38038 -0.004027 -0.012407 0.004629
19.57341 9.61967 6.90975 0.000155 0.008121 -0.001083
19.30305 11.79494 8.97084 -0.119380 -0.038547 -0.030170
18.38928 12.31514 6.13182 0.070298 -0.034189 -0.183157
10.06035 11.64632 9.12338 -0.012643 -0.011740 0.003541
8.37335 10.00080 7.87480 -0.008400 -0.005751 0.000365
12.23847 12.83264 7.69178 -0.008955 -0.000379 0.002494
12.19995 12.96278 4.94891 -0.010861 -0.002001 0.011532
18.44118 6.24098 7.42541 -0.000782 -0.015283 -0.001590
18.26209 8.72242 6.47957 0.000618 -0.003267 0.005002
17.70477 3.99715 5.79455 -0.000524 -0.000568 -0.000504
18.13948 4.03203 3.18242 0.003342 0.006722 -0.016547
6.21534 8.53914 8.80573 -0.006177 -0.006207 -0.000485
6.71978 7.38555 6.14124 -0.011296 -0.002465 -0.008979
3.70804 9.41942 10.07677 -0.002860 -0.003073 -0.004584
19.10872 11.24104 7.31486 0.014379 0.012795 0.058840
18.72457 11.93008 4.48314 -0.056631 0.004752 0.081560
20.88597 12.19096 9.51583 0.088317 0.029944 0.014475
10.51978 10.29322 5.57823 0.000066 -0.002655 -0.000355
9.78507 11.84442 5.99833 -0.006272 0.002384 -0.001467
10.77304 12.28973 8.92718 0.004999 0.000379 -0.005583
10.81125 8.10194 7.79788 -0.000085 -0.002521 0.001753
10.53094 8.56067 9.49297 0.001799 -0.002957 0.002056
11.98259 9.14180 8.64952 -0.007579 0.000638 -0.001119
14.61612 11.34526 6.16003 -0.004863 0.000074 0.001022
13.61983 10.18040 5.25698 0.000647 0.003298 0.003122
13.69160 10.10877 7.03312 -0.000880 0.004416 -0.002441
12.99551 13.41921 7.84622 0.002721 0.007064 -0.001082
13.05015 13.13768 4.51696 0.005732 -0.000600 -0.004597
6.63135 11.02704 9.50381 -0.002702 -0.001391 0.001256
6.03938 10.64542 7.16835 -0.005059 -0.000555 -0.001921
4.74806 7.01935 10.30589 0.000060 0.006319 0.003867
5.82564 8.94030 11.41206 0.005417 0.006990 -0.002244
8.06073 6.70577 8.21976 0.002764 0.001668 -0.001146
5.68942 6.07157 8.15089 -0.003696 -0.003187 -0.003290
7.51244 7.86669 5.72319 0.008526 0.004385 -0.010688
5.86524 7.60048 5.63247 -0.006025 0.003520 -0.006780
3.70337 10.37154 10.43231 -0.002103 0.010755 0.000582
3.02867 9.30045 9.32938 -0.000846 0.002709 0.001551
17.14316 7.18726 3.96028 0.001683 0.004347 0.001502
18.78566 6.65448 4.35595 0.001070 0.002952 0.000312
18.39494 5.29842 7.16211 0.002249 0.002049 0.002222
15.23116 8.05680 6.28522 0.004363 0.001702 0.000034
15.76797 7.82655 7.96677 0.000242 -0.000142 -0.002086
15.30109 6.41933 6.98896 -0.002653 0.000094 -0.001036
15.14085 3.49511 3.95703 0.007656 -0.001720 0.001566
15.14246 5.04072 3.07628 -0.003889 -0.001952 -0.000346
14.80797 5.01505 4.81770 0.002638 -0.003567 0.003639
17.78705 3.03037 5.76089 0.006023 0.007945 -0.005242
17.74261 3.95008 2.30175 0.005618 0.003399 0.008478
20.23433 9.04469 8.11959 -0.000325 0.002206 -0.002050
20.52452 9.61231 5.75980 0.000953 -0.002099 -0.001811
18.47746 13.03678 9.07058 0.012614 -0.005567 -0.005568
18.81204 10.73535 9.89654 0.008990 0.002795 -0.002478
16.89796 12.29892 6.24465 -0.013274 0.005669 0.011995
18.90102 13.69181 6.40066 -0.006141 -0.007934 0.008185
18.23241 11.16009 4.03490 0.013349 0.024333 0.019775
19.67299 12.00017 4.12101 -0.008190 -0.006998 0.016047
21.52697 11.44717 9.78297 -0.002448 0.006210 0.003146
21.39499 12.97205 9.10750 -0.002945 -0.006828 0.012665
-----------------------------------------------------------------------------------
total drift: -0.002675 -0.031967 0.011891
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.5369527214 eV
energy without entropy= -383.5861571092 energy(sigma->0) = -383.55335418
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.671 1.494 0.013 2.178
2 0.672 1.504 0.017 2.193
3 0.672 1.504 0.017 2.193
4 0.672 1.492 0.013 2.177
5 0.672 1.505 0.017 2.194
6 0.672 1.504 0.017 2.193
7 0.666 0.959 0.334 1.960
8 0.672 0.959 0.317 1.947
9 0.674 0.965 0.273 1.912
10 0.678 0.982 0.237 1.897
11 0.679 0.981 0.235 1.895
12 0.667 0.960 0.335 1.961
13 0.672 0.958 0.318 1.948
14 0.674 0.967 0.273 1.913
15 0.678 0.983 0.238 1.899
16 0.679 0.977 0.238 1.895
17 1.244 2.947 0.010 4.202
18 1.233 2.980 0.004 4.217
19 1.243 2.949 0.010 4.202
20 1.246 2.943 0.011 4.199
21 1.245 2.946 0.011 4.202
22 1.235 2.974 0.005 4.214
23 1.242 2.951 0.010 4.203
24 1.245 2.944 0.010 4.200
25 0.976 2.187 0.006 3.169
26 0.963 2.236 0.014 3.213
27 0.962 2.237 0.014 3.212
28 0.974 2.200 0.006 3.180
29 0.962 2.238 0.014 3.214
30 0.964 2.236 0.014 3.214
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.160
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 0.161 0.002 0.000 0.163
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.164
40 0.155 0.006 0.000 0.161
41 0.155 0.006 0.000 0.161
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.152 0.001 0.000 0.152
45 0.151 0.001 0.000 0.152
46 0.152 0.001 0.000 0.152
47 0.152 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.161 0.004 0.000 0.165
51 0.161 0.004 0.000 0.165
52 0.159 0.002 0.000 0.162
53 0.158 0.002 0.000 0.161
54 0.149 0.006 0.000 0.155
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 0.164
59 0.161 0.002 0.000 0.164
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 0.152
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.153
68 0.152 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 0.165
--------------------------------------------------
tot 33.10 55.77 3.04 91.91
total amount of memory used by VASP MPI-rank0 1508473. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7995. 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): 244.070
User time (sec): 240.599
System time (sec): 3.471
Elapsed time (sec): 244.515
Maximum memory used (kb): 2836700.
Average memory used (kb): N/A
Minor page faults: 207330
Major page faults: 0
Voluntary context switches: 3813