iterations/neb0_image03_iter14_OUTCAR.out output for 43: 3.6A-->1.6A 715(amd-3) Si-CH2H...H2HC-Si two dimer closed (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 01:11:39
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 0.353 0.550 0.422- 31 1.10 32 1.11 8 1.86 7 1.88
2 0.366 0.441 0.569- 35 1.10 36 1.10 34 1.10 7 1.87
3 0.457 0.535 0.412- 39 1.10 38 1.10 37 1.10 8 1.87
4 0.589 0.332 0.310- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.525 0.375 0.463- 55 1.10 56 1.10 57 1.10 12 1.87
6 0.512 0.233 0.268- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.334 0.517 0.533- 18 1.65 17 1.65 2 1.87 1 1.88
8 0.408 0.592 0.418- 20 1.66 19 1.68 1 1.86 3 1.87
9 0.229 0.501 0.556- 43 1.49 42 1.49 18 1.64 25 1.75
10 0.173 0.418 0.679- 44 1.49 45 1.49 27 1.73 25 1.75
11 0.225 0.352 0.523- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.584 0.366 0.427- 22 1.65 21 1.66 5 1.87 4 1.88
13 0.573 0.243 0.292- 24 1.67 23 1.67 4 1.86 6 1.87
14 0.651 0.486 0.460- 64 1.49 63 1.49 22 1.65 28 1.74
15 0.642 0.595 0.598- 66 1.49 65 1.49 30 1.72 28 1.76
16 0.611 0.621 0.408- 68 1.49 67 1.50 29 1.73 28 1.75
17 0.337 0.578 0.608- 33 0.98 7 1.65
18 0.281 0.495 0.525- 9 1.64 7 1.65
19 0.410 0.637 0.513- 40 0.97 8 1.68
20 0.409 0.643 0.330- 41 0.97 8 1.66
21 0.613 0.317 0.495- 54 0.98 12 1.66
22 0.607 0.441 0.432- 14 1.65 12 1.65
23 0.588 0.205 0.386- 61 0.97 13 1.67
24 0.603 0.206 0.212- 62 0.97 13 1.67
25 0.209 0.422 0.587- 9 1.75 10 1.75 11 1.76
26 0.226 0.365 0.410- 48 1.02 49 1.02 11 1.72
27 0.125 0.466 0.672- 50 1.02 51 1.02 10 1.73
28 0.635 0.567 0.487- 14 1.74 16 1.75 15 1.76
29 0.622 0.601 0.299- 70 1.01 69 1.02 16 1.73
30 0.694 0.614 0.634- 71 1.02 72 1.02 15 1.72
31 0.353 0.510 0.372- 1 1.10
32 0.328 0.587 0.400- 1 1.11
33 0.361 0.610 0.595- 17 0.98
34 0.362 0.400 0.520- 2 1.10
35 0.353 0.423 0.633- 2 1.10
36 0.401 0.452 0.577- 2 1.10
37 0.489 0.562 0.411- 3 1.10
38 0.456 0.504 0.351- 3 1.10
39 0.458 0.501 0.469- 3 1.10
40 0.435 0.666 0.523- 19 0.97
41 0.437 0.652 0.301- 20 0.97
42 0.223 0.547 0.634- 9 1.49
43 0.203 0.527 0.478- 9 1.49
44 0.160 0.346 0.687- 10 1.49
45 0.196 0.442 0.761- 10 1.49
46 0.271 0.330 0.548- 11 1.49
47 0.191 0.299 0.544- 11 1.49
48 0.252 0.389 0.382- 26 1.02
49 0.197 0.375 0.376- 26 1.02
50 0.125 0.514 0.696- 27 1.02
51 0.103 0.460 0.622- 27 1.02
52 0.570 0.364 0.264- 4 1.10
53 0.624 0.338 0.290- 4 1.10
54 0.611 0.270 0.477- 21 0.98
55 0.506 0.408 0.419- 5 1.10
56 0.524 0.396 0.531- 5 1.10
57 0.508 0.326 0.466- 5 1.10
58 0.503 0.180 0.264- 6 1.10
59 0.503 0.257 0.205- 6 1.10
60 0.492 0.256 0.321- 6 1.10
61 0.591 0.156 0.384- 23 0.97
62 0.590 0.202 0.153- 24 0.97
63 0.673 0.457 0.541- 14 1.49
64 0.682 0.485 0.384- 14 1.49
65 0.614 0.657 0.604- 15 1.49
66 0.625 0.542 0.659- 15 1.49
67 0.561 0.620 0.416- 16 1.50
68 0.628 0.689 0.426- 16 1.49
69 0.606 0.563 0.269- 29 1.02
70 0.654 0.605 0.275- 29 1.01
71 0.716 0.577 0.652- 30 1.02
72 0.711 0.653 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)
0.352974560 0.550241540 0.422171090
0.365557340 0.441263020 0.568643320
0.457234920 0.534874510 0.411683930
0.589011730 0.332410370 0.309711900
0.525011450 0.374575530 0.463340820
0.512160960 0.232707130 0.268171710
0.333898970 0.517221490 0.533234850
0.408174040 0.592458290 0.417939560
0.228649130 0.500868740 0.555901090
0.172983960 0.417846590 0.679114590
0.224605780 0.352144980 0.523333120
0.584246550 0.365896420 0.426743520
0.573044370 0.243332050 0.291744060
0.650607280 0.485770510 0.460361820
0.641564330 0.594554110 0.597759520
0.611160350 0.620564720 0.408450820
0.337182850 0.577527180 0.608494010
0.281031790 0.495324790 0.525241820
0.409823960 0.636740960 0.513121450
0.408503770 0.643401150 0.330180290
0.612916800 0.316905740 0.494741760
0.606870790 0.441024760 0.431690280
0.588234040 0.204701700 0.386047760
0.602734890 0.206270710 0.211906590
0.209040930 0.422141080 0.587313520
0.225832390 0.364617150 0.409774490
0.125475320 0.466191420 0.672026250
0.635085850 0.566839810 0.487412720
0.622324190 0.601280820 0.298521910
0.694264060 0.614321450 0.634149720
0.352521220 0.509809250 0.372134930
0.328013080 0.587368580 0.400170030
0.360940880 0.609655350 0.595421410
0.362225550 0.400270950 0.520140250
0.352885910 0.423197780 0.633148430
0.401270170 0.452243100 0.576905450
0.489036320 0.562448130 0.410968920
0.455812620 0.504237070 0.350766310
0.458174790 0.500717050 0.469114690
0.435033640 0.666129780 0.523364130
0.436852040 0.652085740 0.301411500
0.222900250 0.546520720 0.633885730
0.203167960 0.527427470 0.478181450
0.160112510 0.346132760 0.687321030
0.196028410 0.442162210 0.761031630
0.270523910 0.330452420 0.548244920
0.191483840 0.298728270 0.543665720
0.252284700 0.388520960 0.381804460
0.197344520 0.375206080 0.375748330
0.125293680 0.513781870 0.695762880
0.102803940 0.460191770 0.622229720
0.569597950 0.364174950 0.263761040
0.624335480 0.337553410 0.290126300
0.611314830 0.269752970 0.477210710
0.505935000 0.407535240 0.418739270
0.523755230 0.396122330 0.530808140
0.508192400 0.325694190 0.465688600
0.502850350 0.179589790 0.263541290
0.502899310 0.256862050 0.204811830
0.491748110 0.255591110 0.320934990
0.591046760 0.156365710 0.383797090
0.589562800 0.202318090 0.153114220
0.672633860 0.457064770 0.541034340
0.682320950 0.485440480 0.383696840
0.614061870 0.656644030 0.604395280
0.625217080 0.541592080 0.659443610
0.561413590 0.619777900 0.416042640
0.628174360 0.689405780 0.426436970
0.605923020 0.562902320 0.268770580
0.653822290 0.604832500 0.274545030
0.715769620 0.577106740 0.651964630
0.711339820 0.653493890 0.606872660
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)
0.35297456 0.55024154 0.42217109
0.36555734 0.44126302 0.56864332
0.45723492 0.53487451 0.41168393
0.58901173 0.33241037 0.30971190
0.52501145 0.37457553 0.46334082
0.51216096 0.23270713 0.26817171
0.33389897 0.51722149 0.53323485
0.40817404 0.59245829 0.41793956
0.22864913 0.50086874 0.55590109
0.17298396 0.41784659 0.67911459
0.22460578 0.35214498 0.52333312
0.58424655 0.36589642 0.42674352
0.57304437 0.24333205 0.29174406
0.65060728 0.48577051 0.46036182
0.64156433 0.59455411 0.59775952
0.61116035 0.62056472 0.40845082
0.33718285 0.57752718 0.60849401
0.28103179 0.49532479 0.52524182
0.40982396 0.63674096 0.51312145
0.40850377 0.64340115 0.33018029
0.61291680 0.31690574 0.49474176
0.60687079 0.44102476 0.43169028
0.58823404 0.20470170 0.38604776
0.60273489 0.20627071 0.21190659
0.20904093 0.42214108 0.58731352
0.22583239 0.36461715 0.40977449
0.12547532 0.46619142 0.67202625
0.63508585 0.56683981 0.48741272
0.62232419 0.60128082 0.29852191
0.69426406 0.61432145 0.63414972
0.35252122 0.50980925 0.37213493
0.32801308 0.58736858 0.40017003
0.36094088 0.60965535 0.59542141
0.36222555 0.40027095 0.52014025
0.35288591 0.42319778 0.63314843
0.40127017 0.45224310 0.57690545
0.48903632 0.56244813 0.41096892
0.45581262 0.50423707 0.35076631
0.45817479 0.50071705 0.46911469
0.43503364 0.66612978 0.52336413
0.43685204 0.65208574 0.30141150
0.22290025 0.54652072 0.63388573
0.20316796 0.52742747 0.47818145
0.16011251 0.34613276 0.68732103
0.19602841 0.44216221 0.76103163
0.27052391 0.33045242 0.54824492
0.19148384 0.29872827 0.54366572
0.25228470 0.38852096 0.38180446
0.19734452 0.37520608 0.37574833
0.12529368 0.51378187 0.69576288
0.10280394 0.46019177 0.62222972
0.56959795 0.36417495 0.26376104
0.62433548 0.33755341 0.29012630
0.61131483 0.26975297 0.47721071
0.50593500 0.40753524 0.41873927
0.52375523 0.39612233 0.53080814
0.50819240 0.32569419 0.46568860
0.50285035 0.17958979 0.26354129
0.50289931 0.25686205 0.20481183
0.49174811 0.25559111 0.32093499
0.59104676 0.15636571 0.38379709
0.58956280 0.20231809 0.15311422
0.67263386 0.45706477 0.54103434
0.68232095 0.48544048 0.38369684
0.61406187 0.65664403 0.60439528
0.62521708 0.54159208 0.65944361
0.56141359 0.61977790 0.41604264
0.62817436 0.68940578 0.42643697
0.60592302 0.56290232 0.26877058
0.65382229 0.60483250 0.27454503
0.71576962 0.57710674 0.65196463
0.71133982 0.65349389 0.60687266
position of ions in cartesian coordinates (Angst):
10.58923680 11.00483080 6.33256635
10.96672020 8.82526040 8.52964980
13.71704760 10.69749020 6.17525895
17.67035190 6.64820740 4.64567850
15.75034350 7.49151060 6.95011230
15.36482880 4.65414260 4.02257565
10.01696910 10.34442980 7.99852275
12.24522120 11.84916580 6.26909340
6.85947390 10.01737480 8.33851635
5.18951880 8.35693180 10.18671885
6.73817340 7.04289960 7.84999680
17.52739650 7.31792840 6.40115280
17.19133110 4.86664100 4.37616090
19.51821840 9.71541020 6.90542730
19.24692990 11.89108220 8.96639280
18.33481050 12.41129440 6.12676230
10.11548550 11.55054360 9.12741015
8.43095370 9.90649580 7.87862730
12.29471880 12.73481920 7.69682175
12.25511310 12.86802300 4.95270435
18.38750400 6.33811480 7.42112640
18.20612370 8.82049520 6.47535420
17.64702120 4.09403400 5.79071640
18.08204670 4.12541420 3.17859885
6.27122790 8.44282160 8.80970280
6.77497170 7.29234300 6.14661735
3.76425960 9.32382840 10.08039375
19.05257550 11.33679620 7.31119080
18.66972570 12.02561640 4.47782865
20.82792180 12.28642900 9.51224580
10.57563660 10.19618500 5.58202395
9.84039240 11.74737160 6.00255045
10.82822640 12.19310700 8.93132115
10.86676650 8.00541900 7.80210375
10.58657730 8.46395560 9.49722645
12.03810510 9.04486200 8.65358175
14.67108960 11.24896260 6.16453380
13.67437860 10.08474140 5.26149465
13.74524370 10.01434100 7.03672035
13.05100920 13.32259560 7.85046195
13.10556120 13.04171480 4.52117250
6.68700750 10.93041440 9.50828595
6.09503880 10.54854940 7.17272175
4.80337530 6.92265520 10.30981545
5.88085230 8.84324420 11.41547445
8.11571730 6.60904840 8.22367380
5.74451520 5.97456540 8.15498580
7.56854100 7.77041920 5.72706690
5.92033560 7.50412160 5.63622495
3.75881040 10.27563740 10.43644320
3.08411820 9.20383540 9.33344580
17.08793850 7.28349900 3.95641560
18.73006440 6.75106820 4.35189450
18.33944490 5.39505940 7.15816065
15.17805000 8.15070480 6.28108905
15.71265690 7.92244660 7.96212210
15.24577200 6.51388380 6.98532900
15.08551050 3.59179580 3.95311935
15.08697930 5.13724100 3.07217745
14.75244330 5.11182220 4.81402485
17.73140280 3.12731420 5.75695635
17.68688400 4.04636180 2.29671330
20.17901580 9.14129540 8.11551510
20.46962850 9.70880960 5.75545260
18.42185610 13.13288060 9.06592920
18.75651240 10.83184160 9.89165415
16.84240770 12.39555800 6.24063960
18.84523080 13.78811560 6.39655455
18.17769060 11.25804640 4.03155870
19.61466870 12.09665000 4.11817545
21.47308860 11.54213480 9.77946945
21.34019460 13.06987780 9.10308990
--------------------------------------------------------------------------------------------------------
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 1508471. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7993. 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 2397
Maximum index for augmentation-charges 4255 (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) : 0.1618520E+04 (-0.4227564E+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 = 14650.26761759
-Hartree energ DENC = -20168.56750043
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.68990889
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.02691349
eigenvalues EBANDS = -932.69331127
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1618.51975347 eV
energy without entropy = 1618.54666697 energy(sigma->0) = 1618.52872464
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.1320907E+04 (-0.1243665E+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 = 14650.26761759
-Hartree energ DENC = -20168.56750043
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.68990889
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05066696
eigenvalues EBANDS = -2253.67770744
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 297.61293776 eV
energy without entropy = 297.56227080 energy(sigma->0) = 297.59604877
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 364
total energy-change (2. order) :-0.6549748E+03 (-0.6513677E+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 = 14650.26761759
-Hartree energ DENC = -20168.56750043
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.68990889
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01743046
eigenvalues EBANDS = -2908.61929108
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -357.36188238 eV
energy without entropy = -357.37931284 energy(sigma->0) = -357.36769254
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.7606376E+02 (-0.7574499E+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 = 14650.26761759
-Hartree energ DENC = -20168.56750043
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.68990889
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03047138
eigenvalues EBANDS = -2984.69609111
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.42564150 eV
energy without entropy = -433.45611288 energy(sigma->0) = -433.43579863
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.1738674E+01 (-0.1736468E+01)
number of electron 183.9999961 magnetization
augmentation part 8.2980024 magnetization
Broyden mixing:
rms(total) = 0.42686E+01 rms(broyden)= 0.42660E+01
rms(prec ) = 0.44290E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.26761759
-Hartree energ DENC = -20168.56750043
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.68990889
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03070290
eigenvalues EBANDS = -2986.43499633
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.16431520 eV
energy without entropy = -435.19501810 energy(sigma->0) = -435.17454950
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.4606874E+02 (-0.1514208E+02)
number of electron 183.9999962 magnetization
augmentation part 6.3941715 magnetization
Broyden mixing:
rms(total) = 0.20841E+01 rms(broyden)= 0.20833E+01
rms(prec ) = 0.21219E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1475
1.1475
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.26761759
-Hartree energ DENC = -20595.73255614
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.05788848
PAW double counting = 10129.60751861 -9984.12794616
entropy T*S EENTRO = 0.04330650
eigenvalues EBANDS = -2533.45310821
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.09557374 eV
energy without entropy = -389.13888024 energy(sigma->0) = -389.11000924
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.3497419E+01 (-0.1236490E+01)
number of electron 183.9999961 magnetization
augmentation part 6.1023871 magnetization
Broyden mixing:
rms(total) = 0.10439E+01 rms(broyden)= 0.10436E+01
rms(prec ) = 0.10691E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2870
1.2870 1.2870
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.26761759
-Hartree energ DENC = -20735.22527020
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.23426458
PAW double counting = 15029.35409481 -14884.58764015
entropy T*S EENTRO = 0.04522715
eigenvalues EBANDS = -2397.92815412
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.59815474 eV
energy without entropy = -385.64338189 energy(sigma->0) = -385.61323046
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1440322E+01 (-0.2693539E+00)
number of electron 183.9999962 magnetization
augmentation part 6.1979895 magnetization
Broyden mixing:
rms(total) = 0.43404E+00 rms(broyden)= 0.43395E+00
rms(prec ) = 0.45282E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4608
2.2431 1.0697 1.0697
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.26761759
-Hartree energ DENC = -20806.00437934
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.24174351
PAW double counting = 17261.01851560 -17116.46460873
entropy T*S EENTRO = 0.02838773
eigenvalues EBANDS = -2329.48681446
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.15783251 eV
energy without entropy = -384.18622024 energy(sigma->0) = -384.16729509
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.5506605E+00 (-0.1022619E+00)
number of electron 183.9999962 magnetization
augmentation part 6.1701985 magnetization
Broyden mixing:
rms(total) = 0.11079E+00 rms(broyden)= 0.11063E+00
rms(prec ) = 0.13043E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3448
2.3021 1.1237 0.9766 0.9766
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.26761759
-Hartree energ DENC = -20885.16319695
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.34924931
PAW double counting = 18907.16666892 -18762.90878411
entropy T*S EENTRO = 0.01857289
eigenvalues EBANDS = -2253.57900528
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.60717205 eV
energy without entropy = -383.62574494 energy(sigma->0) = -383.61336301
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.8022157E-01 (-0.1507240E-01)
number of electron 183.9999962 magnetization
augmentation part 6.1587487 magnetization
Broyden mixing:
rms(total) = 0.76621E-01 rms(broyden)= 0.76527E-01
rms(prec ) = 0.92539E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2770
2.2339 1.3827 1.0308 1.0308 0.7069
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.26761759
-Hartree energ DENC = -20904.86938871
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.96444290
PAW double counting = 19021.82660349 -18877.54150803
entropy T*S EENTRO = 0.04144836
eigenvalues EBANDS = -2234.45787167
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52695048 eV
energy without entropy = -383.56839884 energy(sigma->0) = -383.54076660
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.2401399E-01 (-0.3408491E-02)
number of electron 183.9999962 magnetization
augmentation part 6.1558350 magnetization
Broyden mixing:
rms(total) = 0.51088E-01 rms(broyden)= 0.51072E-01
rms(prec ) = 0.66452E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3746
2.0549 2.0549 1.2051 1.2051 1.0053 0.7221
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.26761759
-Hartree energ DENC = -20917.91632763
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.20607357
PAW double counting = 19001.96058622 -18857.61729909
entropy T*S EENTRO = 0.04422226
eigenvalues EBANDS = -2221.68951501
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50293649 eV
energy without entropy = -383.54715876 energy(sigma->0) = -383.51767725
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.2055301E-01 (-0.3274221E-02)
number of electron 183.9999962 magnetization
augmentation part 6.1546645 magnetization
Broyden mixing:
rms(total) = 0.37121E-01 rms(broyden)= 0.37060E-01
rms(prec ) = 0.48670E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3246
2.2143 2.2143 1.1968 1.1968 0.9383 0.9383 0.5732
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.26761759
-Hartree energ DENC = -20940.12089583
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.64206703
PAW double counting = 18999.56386086 -18855.15251940
entropy T*S EENTRO = 0.04523609
eigenvalues EBANDS = -2199.96945543
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48238348 eV
energy without entropy = -383.52761958 energy(sigma->0) = -383.49746218
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1055414E-02 (-0.1549967E-02)
number of electron 183.9999962 magnetization
augmentation part 6.1514889 magnetization
Broyden mixing:
rms(total) = 0.39363E-01 rms(broyden)= 0.39193E-01
rms(prec ) = 0.48949E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3122
2.6111 2.6111 1.1251 1.1251 0.9346 0.8204 0.8204 0.4499
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.26761759
-Hartree energ DENC = -20948.15728640
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.77400861
PAW double counting = 18990.85093466 -18846.42595847
entropy T*S EENTRO = 0.04539798
eigenvalues EBANDS = -2192.07774764
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48132807 eV
energy without entropy = -383.52672605 energy(sigma->0) = -383.49646073
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.2144826E-02 (-0.5377497E-02)
number of electron 183.9999962 magnetization
augmentation part 6.1519088 magnetization
Broyden mixing:
rms(total) = 0.38567E-01 rms(broyden)= 0.38338E-01
rms(prec ) = 0.45951E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2898
2.8085 2.6689 1.1328 1.1328 0.9761 0.9761 1.0020 0.6171 0.2943
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.26761759
-Hartree energ DENC = -20958.40169875
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.91666425
PAW double counting = 18963.33441555 -18818.87722530
entropy T*S EENTRO = 0.04672611
eigenvalues EBANDS = -2182.01167795
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48347290 eV
energy without entropy = -383.53019901 energy(sigma->0) = -383.49904827
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.4241011E-02 (-0.9677433E-03)
number of electron 183.9999962 magnetization
augmentation part 6.1506833 magnetization
Broyden mixing:
rms(total) = 0.38408E-01 rms(broyden)= 0.38371E-01
rms(prec ) = 0.44533E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2523
3.1089 2.5701 1.1957 1.1957 1.0575 1.0575 0.7196 0.7196 0.5122 0.3860
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.26761759
-Hartree energ DENC = -20965.28866587
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.00594533
PAW double counting = 18954.96361225 -18810.49885956
entropy T*S EENTRO = 0.04724724
eigenvalues EBANDS = -2175.22631648
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48771391 eV
energy without entropy = -383.53496114 energy(sigma->0) = -383.50346299
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) :-0.3385079E-02 (-0.1626982E-02)
number of electron 183.9999962 magnetization
augmentation part 6.1492591 magnetization
Broyden mixing:
rms(total) = 0.23316E-01 rms(broyden)= 0.23201E-01
rms(prec ) = 0.28037E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2734
3.4180 2.5198 1.4205 1.4205 1.0284 1.0284 0.8483 0.8483 0.7921 0.3542
0.3293
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.26761759
-Hartree energ DENC = -20969.31434100
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.04814735
PAW double counting = 18948.98391289 -18804.51658642
entropy T*S EENTRO = 0.04545942
eigenvalues EBANDS = -2171.24701440
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49109899 eV
energy without entropy = -383.53655840 energy(sigma->0) = -383.50625213
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1178233E-01 (-0.8755770E-03)
number of electron 183.9999962 magnetization
augmentation part 6.1487112 magnetization
Broyden mixing:
rms(total) = 0.25748E-01 rms(broyden)= 0.25568E-01
rms(prec ) = 0.29550E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2922
3.6232 2.4459 1.5241 1.5241 1.0968 1.0968 1.1030 0.9096 0.7376 0.7376
0.4063 0.3020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.26761759
-Hartree energ DENC = -20975.79127808
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09988227
PAW double counting = 18942.47033755 -18798.00144828
entropy T*S EENTRO = 0.04455899
eigenvalues EBANDS = -2164.83425694
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50288131 eV
energy without entropy = -383.54744031 energy(sigma->0) = -383.51773431
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.8436000E-02 (-0.2301234E-03)
number of electron 183.9999962 magnetization
augmentation part 6.1492237 magnetization
Broyden mixing:
rms(total) = 0.84323E-02 rms(broyden)= 0.82783E-02
rms(prec ) = 0.10738E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3436
4.4041 2.2824 2.2824 1.2014 1.2014 1.0895 1.0895 0.8686 0.8686 0.7343
0.7343 0.4091 0.3014
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.26761759
-Hartree energ DENC = -20979.98105450
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12739746
PAW double counting = 18941.40544732 -18796.93652494
entropy T*S EENTRO = 0.04518346
eigenvalues EBANDS = -2160.68108929
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51131731 eV
energy without entropy = -383.55650077 energy(sigma->0) = -383.52637847
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.6886288E-02 (-0.9632136E-04)
number of electron 183.9999962 magnetization
augmentation part 6.1491785 magnetization
Broyden mixing:
rms(total) = 0.97035E-02 rms(broyden)= 0.96780E-02
rms(prec ) = 0.11370E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3980
5.0430 2.3953 2.3953 1.2205 1.2205 1.1235 1.1235 1.0299 1.0299 0.8565
0.7115 0.7115 0.4109 0.3006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.26761759
-Hartree energ DENC = -20983.59124158
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14487373
PAW double counting = 18938.17343738 -18793.70144336
entropy T*S EENTRO = 0.04470997
eigenvalues EBANDS = -2157.09786293
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51820360 eV
energy without entropy = -383.56291358 energy(sigma->0) = -383.53310693
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.5817488E-02 (-0.5953131E-04)
number of electron 183.9999962 magnetization
augmentation part 6.1490144 magnetization
Broyden mixing:
rms(total) = 0.60013E-02 rms(broyden)= 0.59427E-02
rms(prec ) = 0.70600E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4921
6.1260 2.7131 2.4351 1.4934 1.4934 1.2253 1.0129 1.0129 0.9710 0.9710
0.7918 0.7113 0.7113 0.4121 0.3006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.26761759
-Hartree energ DENC = -20985.62927258
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15059292
PAW double counting = 18938.64732622 -18794.17469995
entropy T*S EENTRO = 0.04507389
eigenvalues EBANDS = -2155.07236478
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52402109 eV
energy without entropy = -383.56909498 energy(sigma->0) = -383.53904572
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.6474660E-02 (-0.5694819E-04)
number of electron 183.9999962 magnetization
augmentation part 6.1486859 magnetization
Broyden mixing:
rms(total) = 0.54284E-02 rms(broyden)= 0.53963E-02
rms(prec ) = 0.62745E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5685
6.9139 3.3619 2.3847 1.9446 1.2922 1.2922 1.0767 1.0767 1.0261 1.0261
0.7193 0.7193 0.7747 0.7747 0.4126 0.3005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.26761759
-Hartree energ DENC = -20987.05743823
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14648304
PAW double counting = 18941.16752707 -18796.69451423
entropy T*S EENTRO = 0.04451886
eigenvalues EBANDS = -2153.64639544
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53049575 eV
energy without entropy = -383.57501461 energy(sigma->0) = -383.54533537
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.4498631E-02 (-0.3110205E-04)
number of electron 183.9999962 magnetization
augmentation part 6.1486605 magnetization
Broyden mixing:
rms(total) = 0.20472E-02 rms(broyden)= 0.20149E-02
rms(prec ) = 0.23373E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5492
7.1334 3.4229 2.2841 2.0709 1.1856 1.1856 1.2382 1.2382 1.0428 1.0428
0.7238 0.7238 0.8385 0.8385 0.6547 0.4126 0.3005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.26761759
-Hartree energ DENC = -20987.58632493
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13847946
PAW double counting = 18944.29205071 -18799.81928188
entropy T*S EENTRO = 0.04449206
eigenvalues EBANDS = -2153.11373299
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53499438 eV
energy without entropy = -383.57948645 energy(sigma->0) = -383.54982507
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.9825411E-03 (-0.6554625E-05)
number of electron 183.9999962 magnetization
augmentation part 6.1487390 magnetization
Broyden mixing:
rms(total) = 0.17418E-02 rms(broyden)= 0.17395E-02
rms(prec ) = 0.20189E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5654
7.3714 3.5967 2.2075 2.2075 1.3645 1.3645 1.0919 1.0919 1.0873 1.0873
0.9901 0.9901 0.7274 0.7274 0.8458 0.7121 0.4126 0.3005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.26761759
-Hartree energ DENC = -20987.65193248
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13643407
PAW double counting = 18943.79302331 -18799.31990393
entropy T*S EENTRO = 0.04432463
eigenvalues EBANDS = -2153.04724571
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53597692 eV
energy without entropy = -383.58030155 energy(sigma->0) = -383.55075180
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 276
total energy-change (2. order) :-0.1242263E-02 (-0.5198826E-05)
number of electron 183.9999962 magnetization
augmentation part 6.1487766 magnetization
Broyden mixing:
rms(total) = 0.11595E-02 rms(broyden)= 0.11585E-02
rms(prec ) = 0.13976E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6186
7.6089 3.9398 2.4697 2.4697 1.6921 1.6921 1.0983 1.0983 1.0845 1.0845
1.0144 0.9228 0.9228 0.7262 0.7262 0.8112 0.6798 0.4126 0.3005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.26761759
-Hartree energ DENC = -20987.66737123
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13331483
PAW double counting = 18943.83449937 -18799.36121575
entropy T*S EENTRO = 0.04400866
eigenvalues EBANDS = -2153.02977825
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53721919 eV
energy without entropy = -383.58122785 energy(sigma->0) = -383.55188874
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.9054133E-03 (-0.6061743E-05)
number of electron 183.9999962 magnetization
augmentation part 6.1487713 magnetization
Broyden mixing:
rms(total) = 0.98413E-03 rms(broyden)= 0.98225E-03
rms(prec ) = 0.11932E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5749
7.6195 3.9383 2.4594 2.4594 1.7602 1.7602 1.0556 1.0556 1.1093 1.1093
0.9530 0.9530 0.9851 0.7227 0.7227 0.7420 0.6899 0.6899 0.4126 0.3005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.26761759
-Hartree energ DENC = -20987.68700273
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13182433
PAW double counting = 18943.61566549 -18799.14213221
entropy T*S EENTRO = 0.04356421
eigenvalues EBANDS = -2153.00936687
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53812460 eV
energy without entropy = -383.58168881 energy(sigma->0) = -383.55264600
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 268
total energy-change (2. order) :-0.8440605E-04 (-0.1646828E-05)
number of electron 183.9999962 magnetization
augmentation part 6.1487496 magnetization
Broyden mixing:
rms(total) = 0.10316E-02 rms(broyden)= 0.10309E-02
rms(prec ) = 0.12397E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5147
7.6247 3.9582 2.4646 2.4646 1.7336 1.7336 1.0495 1.0495 1.1082 1.1082
0.9597 0.9597 0.9773 0.7180 0.7180 0.7742 0.6350 0.4126 0.3005 0.5299
0.5299
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.26761759
-Hartree energ DENC = -20987.68789033
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13198717
PAW double counting = 18943.59176012 -18799.11828389
entropy T*S EENTRO = 0.04342323
eigenvalues EBANDS = -2153.00852848
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53820900 eV
energy without entropy = -383.58163223 energy(sigma->0) = -383.55268341
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.5911874E-05 (-0.1579112E-06)
number of electron 183.9999962 magnetization
augmentation part 6.1487496 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.26761759
-Hartree energ DENC = -20987.68644421
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13193650
PAW double counting = 18943.58701493 -18799.11353880
entropy T*S EENTRO = 0.04340291
eigenvalues EBANDS = -2153.00990944
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53821492 eV
energy without entropy = -383.58161783 energy(sigma->0) = -383.55268255
--------------------------------------------------------------------------------------------------------
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 -57.6007 2 -57.5262 3 -57.9038 4 -57.6952 5 -57.6174
6 -58.0268 7 -93.1711 8 -93.4664 9 -93.3031 10 -93.0192
11 -92.9726 12 -93.2365 13 -93.5935 14 -93.2664 15 -93.0167
16 -93.1270 17 -79.4748 18 -79.9225 19 -80.4004 20 -80.1546
21 -79.5585 22 -79.9084 23 -80.5108 24 -80.2894 25 -72.1893
26 -72.3684 27 -72.5106 28 -72.1231 29 -72.5433 30 -72.4337
31 -41.7057 32 -41.6241 33 -43.5364 34 -41.3387 35 -41.2848
36 -41.3676 37 -41.6987 38 -41.7348 39 -41.6746 40 -44.7526
41 -44.5833 42 -40.0633 43 -39.9622 44 -40.0228 45 -40.0134
46 -39.9271 47 -40.0086 48 -43.0816 49 -43.0929 50 -43.2079
51 -43.2173 52 -41.8212 53 -41.7251 54 -43.6271 55 -41.4517
56 -41.3954 57 -41.4639 58 -41.8126 59 -41.8645 60 -41.7975
61 -44.8192 62 -44.7195 63 -40.0414 64 -39.9891 65 -40.0813
66 -40.0475 67 -40.0965 68 -40.1080 69 -43.2782 70 -43.2781
71 -43.1183 72 -43.1210
E-fermi : -5.3605 XC(G=0): -1.0728 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0707 2.00000
2 -24.9135 2.00000
3 -24.5056 2.00000
4 -24.4098 2.00000
5 -24.2517 2.00000
6 -24.2118 2.00000
7 -23.7244 2.00000
8 -23.6854 2.00000
9 -20.7661 2.00000
10 -20.6958 2.00000
11 -20.5550 2.00000
12 -20.5104 2.00000
13 -19.7733 2.00000
14 -19.7477 2.00000
15 -17.3233 2.00000
16 -17.2163 2.00000
17 -16.8323 2.00000
18 -16.7305 2.00000
19 -16.4300 2.00000
20 -16.3448 2.00000
21 -13.7403 2.00000
22 -13.7342 2.00000
23 -13.4544 2.00000
24 -13.3324 2.00000
25 -12.9855 2.00000
26 -12.9846 2.00000
27 -12.5420 2.00000
28 -12.4100 2.00000
29 -12.4032 2.00000
30 -12.3411 2.00000
31 -11.8101 2.00000
32 -11.7651 2.00000
33 -11.6668 2.00000
34 -11.6222 2.00000
35 -11.5255 2.00000
36 -11.4922 2.00000
37 -10.7006 2.00000
38 -10.6449 2.00000
39 -10.3101 2.00000
40 -10.2244 2.00000
41 -10.0342 2.00000
42 -9.9795 2.00000
43 -9.8796 2.00000
44 -9.8212 2.00000
45 -9.7981 2.00000
46 -9.7809 2.00000
47 -9.7044 2.00000
48 -9.6257 2.00000
49 -9.5332 2.00000
50 -9.4903 2.00000
51 -9.3774 2.00000
52 -9.3359 2.00000
53 -9.2689 2.00000
54 -9.1839 2.00000
55 -9.1586 2.00000
56 -9.1069 2.00000
57 -8.8394 2.00000
58 -8.8169 2.00000
59 -8.7457 2.00000
60 -8.6950 2.00000
61 -8.6283 2.00000
62 -8.4946 2.00000
63 -8.2966 2.00000
64 -8.2680 2.00000
65 -8.2108 2.00000
66 -8.1501 2.00000
67 -8.0235 2.00000
68 -8.0142 2.00000
69 -7.8552 2.00000
70 -7.7826 2.00000
71 -7.7209 2.00000
72 -7.5734 2.00000
73 -7.4749 2.00000
74 -7.3866 2.00000
75 -7.3157 2.00000
76 -7.2652 2.00000
77 -7.2089 2.00000
78 -7.1133 2.00000
79 -7.0764 2.00000
80 -7.0275 2.00000
81 -6.8797 2.00000
82 -6.8340 2.00000
83 -6.7273 2.00000
84 -6.6578 2.00000
85 -6.2719 2.00000
86 -6.2424 2.00000
87 -6.0387 2.00002
88 -6.0292 2.00002
89 -5.7513 2.01849
90 -5.5847 2.06712
91 -5.5383 2.01882
92 -5.4939 1.89553
93 -0.9260 -0.00000
94 -0.7175 -0.00000
95 -0.5171 -0.00000
96 -0.4661 -0.00000
97 -0.2871 -0.00000
98 -0.2634 -0.00000
99 -0.1097 -0.00000
100 -0.0387 -0.00000
101 0.0578 0.00000
102 0.2033 0.00000
103 0.2270 0.00000
104 0.2460 0.00000
105 0.3028 0.00000
106 0.3491 0.00000
107 0.3908 0.00000
108 0.4261 0.00000
109 0.4647 0.00000
110 0.4746 0.00000
111 0.5176 0.00000
112 0.5546 0.00000
113 0.5992 0.00000
114 0.6679 0.00000
115 0.6774 0.00000
116 0.7016 0.00000
117 0.7330 0.00000
118 0.7516 0.00000
119 0.8029 0.00000
120 0.8150 0.00000
121 0.8202 0.00000
122 0.8743 0.00000
123 0.8978 0.00000
124 0.9055 0.00000
125 0.9632 0.00000
126 0.9900 0.00000
127 1.0225 0.00000
128 1.0418 0.00000
129 1.0742 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 13.538 0.000 -0.003 -0.001 -0.000 0.010 0.004
13.538 18.001 0.000 -0.004 -0.002 -0.001 0.014 0.006
0.000 0.000 -4.317 -0.002 0.003 8.447 0.005 -0.005
-0.003 -0.004 -0.002 -4.313 -0.001 0.005 8.440 0.002
-0.001 -0.002 0.003 -0.001 -4.313 -0.005 0.002 8.440
-0.000 -0.001 8.447 0.005 -0.005 -18.664 -0.009 0.010
0.010 0.014 0.005 8.440 0.002 -0.009 -18.650 -0.004
0.004 0.006 -0.005 0.002 8.440 0.010 -0.004 -18.651
total augmentation occupancy for first ion, spin component: 1
7.266 -3.080 0.017 -0.193 -0.115 0.002 -0.030 -0.018
-3.080 1.332 -0.012 0.155 0.084 -0.001 0.017 0.010
0.017 -0.012 1.592 -0.005 0.003 0.136 0.005 -0.006
-0.193 0.155 -0.005 1.599 -0.007 0.005 0.128 0.002
-0.115 0.084 0.003 -0.007 1.593 -0.006 0.002 0.128
0.002 -0.001 0.136 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
-0.018 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 3043.13930 5492.14898 6114.96701 998.61333 1052.78354 -875.43079
Hartree 5122.17417 7517.50911 8347.92282 768.99405 888.96132 -834.92416
E(xc) -724.05167 -723.58335 -724.07045 0.70871 0.40181 0.00770
Local -10145.77444-14972.24835-16467.53050 -1724.97078 -1928.57639 1722.89647
n-local -63.39556 -63.60631 -66.48022 0.30204 0.53816 1.18588
augment 10.06851 9.32019 11.92304 -2.13379 -0.60105 -0.49940
Kinetic 2734.05964 2716.57089 2758.92713 -41.38351 -13.34767 -13.05761
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.0172966 -11.1260819 -11.5784174 0.1300479 0.1597221 0.1780905
in kB -1.9612959 -1.9806618 -2.0611864 0.0231511 0.0284337 0.0317036
external PRESSURE = -2.0010480 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
-----------------------------------------------------------------------------------------------
0.869E+02 -.160E+02 0.116E+03 -.856E+02 0.158E+02 -.113E+03 -.136E+01 0.181E+00 -.338E+01 0.220E-02 0.177E-03 -.106E-02
-.276E+02 0.125E+03 -.771E+02 0.259E+02 -.123E+03 0.764E+02 0.174E+01 -.246E+01 0.785E+00 0.259E-02 0.980E-03 0.135E-02
-.491E+02 0.116E+02 0.427E+02 0.468E+02 -.977E+01 -.423E+02 0.226E+01 -.179E+01 -.397E+00 0.515E-02 0.361E-03 -.220E-02
-.629E+02 -.889E+01 0.122E+03 0.618E+02 0.739E+01 -.119E+03 0.113E+01 0.149E+01 -.326E+01 0.757E-04 0.456E-02 -.414E-03
0.882E+02 0.402E+02 -.645E+02 -.851E+02 -.404E+02 0.637E+02 -.303E+01 0.115E+00 0.847E+00 0.280E-02 0.213E-02 -.117E-02
0.119E+03 0.876E+02 0.716E+02 -.116E+03 -.874E+02 -.708E+02 -.294E+01 -.216E+00 -.842E+00 0.182E-02 0.176E-02 -.176E-03
0.968E+01 0.211E+02 -.209E+01 -.611E+01 -.213E+02 0.202E+01 -.353E+01 0.195E+00 0.728E-01 0.327E-02 0.296E-03 -.753E-04
0.275E+01 -.244E+02 0.581E+02 -.221E+01 0.211E+02 -.590E+02 -.546E+00 0.336E+01 0.836E+00 0.342E-02 -.323E-03 -.149E-02
0.173E+03 -.127E+03 -.124E+02 -.176E+03 0.129E+03 0.130E+02 0.239E+01 -.206E+01 -.608E+00 0.280E-02 0.173E-02 -.136E-02
0.909E+02 0.758E+02 -.134E+03 -.913E+02 -.767E+02 0.136E+03 0.383E+00 0.876E+00 -.224E+01 0.442E-03 0.826E-03 0.129E-02
0.618E+02 0.183E+03 -.162E+02 -.613E+02 -.186E+03 0.155E+02 -.561E+00 0.235E+01 0.686E+00 0.205E-02 -.280E-03 -.544E-02
0.380E+01 0.357E+02 0.692E+01 -.606E+01 -.381E+02 -.716E+01 0.227E+01 0.239E+01 0.234E+00 0.636E-05 0.319E-02 -.201E-02
0.144E+02 0.504E+02 0.764E+02 -.168E+02 -.484E+02 -.773E+02 0.248E+01 -.198E+01 0.917E+00 0.147E-03 0.241E-02 0.167E-03
-.229E+03 0.133E+02 -.188E+02 0.232E+03 -.133E+02 0.196E+02 -.331E+01 0.283E-01 -.833E+00 -.473E-02 0.181E-02 -.102E-01
-.135E+02 -.736E+02 -.133E+03 0.127E+02 0.741E+02 0.135E+03 0.755E+00 -.482E+00 -.231E+01 -.160E-01 -.502E-02 -.102E-01
-.979E+01 -.174E+03 0.182E+02 0.898E+01 0.176E+03 -.191E+02 0.835E+00 -.161E+01 0.837E+00 0.316E-03 -.182E-02 -.205E-01
0.108E+03 -.187E+03 -.276E+03 -.133E+03 0.185E+03 0.304E+03 0.251E+02 0.153E+01 -.286E+02 0.376E-02 -.378E-03 0.157E-02
0.144E+03 -.393E+01 0.482E+02 -.143E+03 -.598E+01 -.592E+02 -.979E+00 0.991E+01 0.110E+02 0.435E-02 0.108E-02 -.127E-02
-.147E+02 -.250E+03 -.160E+03 -.146E+02 0.242E+03 0.177E+03 0.292E+02 0.790E+01 -.172E+02 0.324E-02 -.691E-03 -.124E-02
0.765E+02 -.231E+03 0.240E+03 -.112E+03 0.243E+03 -.247E+03 0.356E+02 -.118E+02 0.707E+01 0.513E-02 -.130E-02 -.250E-02
-.219E+03 0.142E+03 -.254E+03 0.237E+03 -.125E+03 0.283E+03 -.180E+02 -.173E+02 -.290E+02 -.217E-02 0.237E-02 -.149E-02
-.877E+02 -.564E+02 0.223E+02 0.753E+02 0.675E+02 -.286E+02 0.123E+02 -.111E+02 0.634E+01 -.116E-02 0.722E-02 -.913E-02
-.929E+02 0.252E+03 -.141E+03 0.975E+02 -.227E+03 0.166E+03 -.459E+01 -.246E+02 -.251E+02 -.680E-03 0.154E-02 0.139E-02
-.202E+03 0.182E+03 0.204E+03 0.235E+03 -.192E+03 -.190E+03 -.333E+02 0.105E+02 -.143E+02 -.844E-03 0.345E-02 0.435E-03
0.128E+03 0.630E+02 -.542E+02 -.128E+03 -.646E+02 0.549E+02 -.297E+00 0.156E+01 -.631E+00 0.340E-02 0.376E-03 -.207E-02
0.102E+03 0.132E+03 0.161E+03 -.996E+02 -.147E+03 -.159E+03 -.236E+01 0.152E+02 -.266E+01 0.184E-02 -.168E-02 -.354E-02
0.207E+03 -.308E+02 -.701E+02 -.207E+03 0.212E+02 0.794E+02 -.314E+00 0.960E+01 -.933E+01 -.366E-03 0.610E-03 0.156E-03
-.108E+03 -.945E+02 -.406E+02 0.109E+03 0.953E+02 0.407E+02 -.610E+00 -.813E+00 -.923E-02 -.104E-01 -.244E-03 -.238E-01
-.814E+02 -.126E+03 0.177E+03 0.734E+02 0.140E+03 -.177E+03 0.782E+01 -.135E+02 -.912E-01 -.489E-02 0.383E-02 -.773E-02
-.173E+03 -.921E+02 -.125E+03 0.163E+03 0.960E+02 0.136E+03 0.103E+02 -.380E+01 -.108E+02 -.602E-02 -.466E-02 -.102E-01
0.195E+02 0.432E+02 0.690E+02 -.196E+02 -.471E+02 -.726E+02 0.118E+00 0.384E+01 0.361E+01 0.572E-03 0.163E-03 -.329E-03
0.650E+02 -.536E+02 0.447E+02 -.686E+02 0.572E+02 -.463E+02 0.359E+01 -.352E+01 0.161E+01 0.560E-03 -.425E-04 -.262E-03
-.395E+02 -.849E+02 -.285E+02 0.453E+02 0.904E+02 0.270E+02 -.582E+01 -.540E+01 0.144E+01 0.724E-03 0.957E-04 0.742E-04
0.208E+01 0.715E+02 0.270E+02 -.257E+01 -.756E+02 -.305E+02 0.483E+00 0.404E+01 0.351E+01 0.662E-03 0.367E-03 0.129E-03
0.122E+02 0.436E+02 -.719E+02 -.140E+02 -.453E+02 0.767E+02 0.185E+01 0.179E+01 -.474E+01 0.749E-03 0.254E-03 0.680E-03
-.536E+02 0.151E+02 -.304E+02 0.588E+02 -.140E+02 0.310E+02 -.522E+01 -.102E+01 -.652E+00 0.768E-03 0.171E-03 0.329E-03
-.518E+02 -.341E+02 0.769E+01 0.565E+02 0.367E+02 -.772E+01 -.469E+01 -.262E+01 0.333E-01 0.181E-02 0.106E-03 -.933E-03
-.293E+00 0.333E+02 0.646E+02 0.113E+00 -.363E+02 -.691E+02 0.176E+00 0.300E+01 0.444E+01 0.138E-02 0.307E-03 -.486E-03
-.984E+01 0.346E+02 -.417E+02 0.100E+02 -.379E+02 0.460E+02 -.190E+00 0.338E+01 -.423E+01 0.106E-02 0.991E-04 -.387E-03
-.734E+02 -.912E+02 -.357E+02 0.798E+02 0.963E+02 0.372E+02 -.637E+01 -.510E+01 -.151E+01 0.568E-03 -.153E-03 -.358E-03
-.734E+02 -.477E+02 0.711E+02 0.806E+02 0.493E+02 -.750E+02 -.715E+01 -.163E+01 0.388E+01 0.113E-02 -.383E-03 -.347E-03
0.296E+02 -.470E+02 -.379E+02 -.299E+02 0.489E+02 0.403E+02 0.310E+00 -.192E+01 -.241E+01 0.758E-03 0.368E-03 0.179E-03
0.517E+02 -.357E+02 0.375E+02 -.533E+02 0.368E+02 -.399E+02 0.159E+01 -.110E+01 0.242E+01 0.403E-03 0.136E-03 -.587E-03
0.322E+02 0.506E+02 -.233E+02 -.330E+02 -.536E+02 0.236E+02 0.819E+00 0.299E+01 -.288E+00 0.208E-03 -.202E-03 0.171E-03
0.209E+01 -.336E+01 -.554E+02 -.648E+00 0.436E+01 0.580E+02 -.144E+01 -.988E+00 -.256E+01 0.872E-03 0.231E-03 0.665E-03
-.185E+02 0.493E+02 -.139E+02 0.214E+02 -.502E+02 0.146E+02 -.284E+01 0.909E+00 -.780E+00 0.577E-03 0.113E-03 -.368E-03
0.394E+02 0.564E+02 -.506E+01 -.414E+02 -.586E+02 0.569E+01 0.205E+01 0.225E+01 -.630E+00 0.413E-03 -.909E-04 -.721E-03
-.353E+02 -.109E+02 0.613E+02 0.410E+02 0.142E+02 -.643E+02 -.566E+01 -.329E+01 0.300E+01 -.100E-02 -.739E-03 0.163E-03
0.832E+02 0.124E+01 0.624E+02 -.892E+02 0.158E+00 -.660E+02 0.602E+01 -.139E+01 0.364E+01 0.180E-02 -.424E-03 0.278E-03
0.333E+02 -.777E+02 -.371E+02 -.334E+02 0.845E+02 0.397E+02 0.679E-01 -.674E+01 -.262E+01 -.481E-04 -.252E-03 -.148E-03
0.833E+02 0.414E+01 0.468E+02 -.881E+02 -.502E+01 -.520E+02 0.486E+01 0.893E+00 0.523E+01 0.712E-04 0.283E-03 0.201E-03
0.199E+02 -.350E+02 0.672E+02 -.226E+02 0.380E+02 -.705E+02 0.273E+01 -.306E+01 0.329E+01 0.291E-03 0.141E-02 -.112E-03
-.824E+02 -.492E+01 0.437E+02 0.875E+02 0.543E+01 -.451E+02 -.507E+01 -.516E+00 0.143E+01 -.327E-03 0.128E-02 -.560E-04
-.310E+02 0.101E+03 -.195E+02 0.307E+02 -.109E+03 0.175E+02 0.268E+00 0.779E+01 0.200E+01 -.369E-03 0.172E-03 -.127E-03
0.412E+02 -.194E+02 0.294E+02 -.440E+02 0.226E+02 -.326E+02 0.283E+01 -.324E+01 0.323E+01 0.100E-02 0.727E-03 -.445E-03
0.149E+02 -.948E+01 -.736E+02 -.151E+02 0.116E+02 0.785E+02 0.200E+00 -.210E+01 -.496E+01 0.586E-03 0.344E-03 -.200E-03
0.462E+02 0.605E+02 -.201E+02 -.487E+02 -.652E+02 0.203E+02 0.249E+01 0.474E+01 -.227E+00 0.760E-03 0.374E-03 -.454E-04
0.375E+02 0.752E+02 0.156E+02 -.389E+02 -.804E+02 -.160E+02 0.142E+01 0.518E+01 0.338E+00 0.399E-03 0.488E-03 0.971E-04
0.365E+02 -.808E+01 0.674E+02 -.379E+02 0.104E+02 -.720E+02 0.142E+01 -.233E+01 0.459E+01 0.447E-03 0.529E-03 -.130E-03
0.585E+02 0.241E+01 -.243E+02 -.616E+02 -.192E+00 0.282E+02 0.304E+01 -.222E+01 -.386E+01 0.855E-03 0.269E-03 -.228E-03
-.217E+02 0.126E+03 -.138E+02 0.225E+02 -.134E+03 0.137E+02 -.809E+00 0.825E+01 0.900E-01 -.184E-03 0.209E-03 0.290E-03
0.162E+02 0.297E+02 0.111E+03 -.194E+02 -.305E+02 -.118E+03 0.316E+01 0.798E+00 0.763E+01 -.153E-04 0.650E-03 0.232E-03
-.562E+02 0.216E+02 -.398E+02 0.576E+02 -.229E+02 0.422E+02 -.136E+01 0.125E+01 -.248E+01 -.140E-02 -.890E-03 -.158E-02
-.689E+02 0.217E+01 0.334E+02 0.708E+02 -.219E+01 -.358E+02 -.197E+01 0.147E-01 0.237E+01 -.222E-02 0.141E-02 -.199E-02
0.115E+02 -.509E+02 -.263E+02 -.132E+02 0.534E+02 0.266E+02 0.169E+01 -.254E+01 -.269E+00 -.265E-02 0.307E-03 -.223E-02
0.197E+01 0.145E+02 -.518E+02 -.301E+01 -.167E+02 0.537E+02 0.104E+01 0.219E+01 -.194E+01 -.259E-02 -.190E-02 -.554E-03
0.254E+02 -.327E+02 0.131E+01 -.284E+02 0.326E+02 -.106E+01 0.299E+01 0.166E-01 -.236E+00 0.215E-02 -.342E-03 -.319E-02
-.228E+02 -.640E+02 0.711E+00 0.239E+02 0.668E+02 -.172E+00 -.102E+01 -.285E+01 -.536E+00 -.129E-02 -.186E-02 -.386E-02
0.200E+02 0.337E+02 0.656E+02 -.237E+02 -.392E+02 -.689E+02 0.357E+01 0.540E+01 0.324E+01 0.223E-02 0.398E-02 0.182E-02
-.893E+02 -.245E+02 0.532E+02 0.962E+02 0.251E+02 -.559E+02 -.676E+01 -.598E+00 0.264E+01 -.569E-02 -.317E-03 0.117E-02
-.780E+02 0.416E+02 -.377E+02 0.824E+02 -.467E+02 0.397E+02 -.448E+01 0.517E+01 -.197E+01 0.213E-02 -.428E-02 0.490E-03
-.669E+02 -.723E+02 0.136E+02 0.704E+02 0.777E+02 -.163E+02 -.354E+01 -.549E+01 0.275E+01 0.136E-02 0.345E-02 -.339E-02
-----------------------------------------------------------------------------------------------
-.433E+02 0.220E+02 0.926E+02 -.114E-12 0.412E-12 0.437E-12 0.433E+02 -.220E+02 -.924E+02 0.111E-01 0.307E-01 -.129E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.58924 11.00483 6.33257 -0.003961 0.003093 -0.003438
10.96672 8.82526 8.52965 -0.002449 0.001105 0.003392
13.71705 10.69749 6.17526 -0.004537 0.003951 0.003132
17.67035 6.64821 4.64568 0.000339 -0.005506 0.003139
15.75034 7.49151 6.95011 -0.002968 -0.009924 -0.002834
15.36483 4.65414 4.02258 -0.004041 -0.002538 -0.001358
10.01697 10.34443 7.99852 0.039472 0.017871 0.010311
12.24522 11.84917 6.26909 0.003352 0.009142 0.000394
6.85947 10.01737 8.33852 0.050428 -0.005848 -0.014004
5.18952 8.35693 10.18672 0.002576 0.003218 0.004544
6.73817 7.04290 7.85000 0.001765 0.002780 0.001987
17.52740 7.31793 6.40115 0.004089 0.020545 -0.009152
17.19133 4.86664 4.37616 -0.002653 0.001921 -0.007614
19.51822 9.71541 6.90543 0.019141 0.016170 0.007176
19.24693 11.89108 8.96639 -0.103926 -0.023786 -0.025118
18.33481 12.41129 6.12676 0.024662 -0.030182 -0.087220
10.11549 11.55054 9.12741 -0.021300 -0.026559 0.000342
8.43095 9.90650 7.87863 -0.074224 -0.005205 0.008157
12.29472 12.73482 7.69682 -0.006029 -0.003867 -0.001098
12.25511 12.86802 4.95270 -0.019815 0.002640 0.018342
18.38750 6.33811 7.42113 0.010772 -0.034107 -0.002975
18.20612 8.82050 6.47535 -0.023096 -0.030181 -0.003221
17.64702 4.09403 5.79072 -0.002239 -0.012681 0.010258
18.08205 4.12541 3.17860 -0.009874 -0.007115 -0.021769
6.27123 8.44282 8.80970 -0.003997 0.004810 0.001292
6.77497 7.29234 6.14662 -0.020877 0.004862 -0.003356
3.76426 9.32383 10.08039 -0.007412 -0.009385 -0.017295
19.05258 11.33680 7.31119 -0.005219 0.012665 -0.012817
18.66973 12.02562 4.47783 -0.144493 0.069927 0.199901
20.82792 12.28643 9.51225 0.277695 0.064669 0.007628
10.57564 10.19619 5.58202 0.004080 -0.000808 0.001018
9.84039 11.74737 6.00255 -0.001552 -0.005007 0.001503
10.82823 12.19311 8.93132 0.021397 0.018045 -0.005883
10.86677 8.00542 7.80210 -0.000268 -0.002752 0.000966
10.58658 8.46396 9.49723 0.002566 -0.001111 0.000553
12.03811 9.04486 8.65358 -0.001105 -0.001566 0.000406
14.67109 11.24896 6.16453 0.002525 0.007659 0.000308
13.67438 10.08474 5.26149 -0.002132 0.001549 -0.006904
13.74524 10.01434 7.03672 -0.009257 0.009256 0.001633
13.05101 13.32260 7.85046 0.003333 0.007103 0.001081
13.10556 13.04171 4.52117 0.014887 0.006061 -0.009558
6.68701 10.93041 9.50829 -0.000078 0.002136 0.003243
6.09504 10.54855 7.17272 -0.002530 0.002695 -0.005313
4.80338 6.92266 10.30982 0.000344 0.002573 0.000130
5.88085 8.84324 11.41547 0.003092 0.003411 -0.002045
8.11572 6.60905 8.22367 0.001388 -0.001848 -0.002138
5.74452 5.97457 8.15499 -0.002620 0.000210 -0.001856
7.56854 7.77042 5.72707 0.005890 0.005385 -0.006523
5.92034 7.50412 5.63622 0.009156 0.002690 0.001731
3.75881 10.27564 10.43644 0.000809 0.010231 -0.000275
3.08412 9.20384 9.33345 0.010623 0.006427 0.015615
17.08794 7.28350 3.95642 -0.000004 0.003126 0.001021
18.73006 6.75107 4.35189 0.003088 0.000132 -0.000857
18.33944 5.39506 7.15816 0.004216 0.020757 0.007572
15.17805 8.15070 6.28109 0.007685 -0.007614 -0.004762
15.71266 7.92245 7.96212 -0.000193 -0.004079 0.004389
15.24577 6.51388 6.98533 0.003974 -0.005223 0.001554
15.08551 3.59180 3.95312 0.004741 -0.003154 0.002057
15.08698 5.13724 3.07218 -0.005872 -0.001422 -0.000474
14.75244 5.11182 4.81402 -0.000237 -0.002424 0.004382
17.73140 3.12731 5.75696 0.004471 0.011347 -0.002882
17.68688 4.04636 2.29671 0.008453 0.003099 0.017713
20.17902 9.14130 8.11552 0.000679 -0.002375 -0.002695
20.46963 9.70881 5.75545 -0.000558 -0.003556 -0.000210
18.42186 13.13288 9.06593 0.003331 -0.002569 -0.008690
18.75651 10.83184 9.89165 -0.002759 -0.011461 0.001050
16.84241 12.39556 6.24064 0.003415 0.004516 0.003333
18.84523 13.78812 6.39655 -0.001294 -0.005886 -0.001342
18.17769 11.25805 4.03156 -0.052301 -0.070812 -0.050649
19.61467 12.09665 4.11818 0.165396 0.006746 -0.063425
21.47309 11.54213 9.77947 -0.088910 0.087349 -0.031414
21.34019 13.06988 9.10309 -0.089046 -0.121323 0.069910
-----------------------------------------------------------------------------------
total drift: 0.000673 0.026676 0.002093
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.5382149163 eV
energy without entropy= -383.5816178273 energy(sigma->0) = -383.55268255
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.505 0.017 2.194
3 0.672 1.505 0.017 2.194
4 0.672 1.491 0.013 2.176
5 0.672 1.505 0.017 2.195
6 0.672 1.504 0.017 2.193
7 0.667 0.959 0.335 1.960
8 0.672 0.960 0.317 1.948
9 0.674 0.964 0.272 1.911
10 0.678 0.982 0.237 1.898
11 0.679 0.981 0.236 1.896
12 0.667 0.959 0.334 1.960
13 0.672 0.959 0.318 1.949
14 0.674 0.967 0.273 1.914
15 0.678 0.983 0.239 1.901
16 0.679 0.977 0.237 1.893
17 1.244 2.948 0.011 4.202
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 4.199
25 0.976 2.190 0.006 3.171
26 0.963 2.237 0.014 3.214
27 0.962 2.237 0.014 3.213
28 0.974 2.199 0.006 3.178
29 0.963 2.238 0.014 3.215
30 0.964 2.233 0.014 3.211
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 0.162 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 0.152
69 0.161 0.004 0.000 0.166
70 0.162 0.004 0.000 0.166
71 0.160 0.004 0.000 0.164
72 0.160 0.004 0.000 0.164
--------------------------------------------------
tot 33.10 55.77 3.04 91.91
total amount of memory used by VASP MPI-rank0 1508471. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7993. 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): 262.345
User time (sec): 258.914
System time (sec): 3.431
Elapsed time (sec): 262.503
Maximum memory used (kb): 2876584.
Average memory used (kb): N/A
Minor page faults: 216117
Major page faults: 0
Voluntary context switches: 2761