iterations/neb0_image03_iter7_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 00:34:02
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 1.10 8 1.86 7 1.88
2 0.366 0.441 0.569- 35 1.10 34 1.10 36 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 57 1.10 56 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 1.68 4 1.86 6 1.87
14 0.651 0.486 0.460- 64 1.49 63 1.49 22 1.65 28 1.73
15 0.641 0.595 0.598- 66 1.49 65 1.49 30 1.73 28 1.75
16 0.611 0.621 0.408- 68 1.49 67 1.50 29 1.72 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 1.68
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- 49 1.02 48 1.02 11 1.72
27 0.125 0.466 0.672- 51 1.02 50 1.02 10 1.73
28 0.635 0.567 0.487- 14 1.73 16 1.75 15 1.75
29 0.622 0.602 0.299- 69 1.02 70 1.02 16 1.72
30 0.694 0.614 0.634- 72 1.01 71 1.01 15 1.73
31 0.353 0.510 0.372- 1 1.10
32 0.328 0.587 0.400- 1 1.10
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 0.660- 15 1.49
67 0.561 0.620 0.416- 16 1.50
68 0.628 0.689 0.427- 16 1.49
69 0.606 0.563 0.269- 29 1.02
70 0.654 0.605 0.274- 29 1.02
71 0.716 0.577 0.652- 30 1.01
72 0.711 0.653 0.607- 30 1.01
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)
0.352956960 0.550256650 0.422163860
0.365549950 0.441282520 0.568627700
0.457238180 0.534834770 0.411698130
0.589010490 0.332393910 0.309716470
0.524993210 0.374615810 0.463330630
0.512163370 0.232700020 0.268165710
0.333922970 0.517252260 0.533238250
0.408189750 0.592436830 0.417955470
0.228688090 0.500873050 0.555887100
0.172977430 0.417838720 0.679127640
0.224608910 0.352147780 0.523345110
0.584238930 0.365957190 0.426712800
0.573057930 0.243326070 0.291753800
0.650624490 0.485832870 0.460349660
0.641470280 0.594515340 0.597691330
0.611192080 0.620553600 0.408268460
0.337155310 0.577516070 0.608483180
0.280952350 0.495296350 0.525274880
0.409804980 0.636767280 0.513080820
0.408500820 0.643325150 0.330190240
0.612891650 0.316875870 0.494736450
0.606860560 0.440980480 0.431692130
0.588292650 0.204678080 0.386060280
0.602751710 0.206291070 0.211895510
0.209025530 0.422151590 0.587318990
0.225826330 0.364570660 0.409769750
0.125461420 0.466166870 0.671990900
0.635098530 0.566877530 0.487409820
0.622196630 0.601511830 0.298644180
0.694471680 0.614336490 0.634001030
0.352507450 0.509822930 0.372126420
0.328017550 0.587405810 0.400164410
0.360947920 0.609677350 0.595417820
0.362224640 0.400288930 0.520123170
0.352877240 0.423224460 0.633123530
0.401265590 0.452263000 0.576902930
0.489041590 0.562440050 0.410944640
0.455824720 0.504210410 0.350743450
0.458204910 0.500662450 0.469119880
0.435039110 0.666118630 0.523357780
0.436857990 0.652084620 0.301409580
0.222885100 0.546530040 0.633891500
0.203150170 0.527433570 0.478180040
0.160096050 0.346119170 0.687309450
0.196018460 0.442156960 0.761054640
0.270530860 0.330463970 0.548272710
0.191484250 0.298738230 0.543664080
0.252276750 0.388524150 0.381819180
0.197357760 0.375192600 0.375767310
0.125281840 0.513764460 0.695772350
0.102803820 0.460200430 0.622231220
0.569596920 0.364166410 0.263757880
0.624340830 0.337543860 0.290120320
0.611313280 0.269763000 0.477225120
0.505901220 0.407583470 0.418766400
0.523761830 0.396131740 0.530814560
0.508195780 0.325736910 0.465694730
0.502835230 0.179597580 0.263520100
0.502919180 0.256870980 0.204801280
0.491743320 0.255610280 0.320906150
0.591021890 0.156347540 0.383815330
0.589572460 0.202306980 0.153175960
0.672629680 0.457043450 0.541034470
0.682331090 0.485428530 0.383722550
0.614072530 0.656695020 0.604486030
0.625224920 0.541569810 0.659625660
0.561463250 0.619716640 0.416076630
0.628172290 0.689390600 0.426543980
0.605917620 0.562744950 0.268730540
0.653979600 0.604842520 0.274447820
0.715699030 0.577215410 0.651910670
0.711273060 0.653335700 0.606933760
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)
0.35295696 0.55025665 0.42216386
0.36554995 0.44128252 0.56862770
0.45723818 0.53483477 0.41169813
0.58901049 0.33239391 0.30971647
0.52499321 0.37461581 0.46333063
0.51216337 0.23270002 0.26816571
0.33392297 0.51725226 0.53323825
0.40818975 0.59243683 0.41795547
0.22868809 0.50087305 0.55588710
0.17297743 0.41783872 0.67912764
0.22460891 0.35214778 0.52334511
0.58423893 0.36595719 0.42671280
0.57305793 0.24332607 0.29175380
0.65062449 0.48583287 0.46034966
0.64147028 0.59451534 0.59769133
0.61119208 0.62055360 0.40826846
0.33715531 0.57751607 0.60848318
0.28095235 0.49529635 0.52527488
0.40980498 0.63676728 0.51308082
0.40850082 0.64332515 0.33019024
0.61289165 0.31687587 0.49473645
0.60686056 0.44098048 0.43169213
0.58829265 0.20467808 0.38606028
0.60275171 0.20629107 0.21189551
0.20902553 0.42215159 0.58731899
0.22582633 0.36457066 0.40976975
0.12546142 0.46616687 0.67199090
0.63509853 0.56687753 0.48740982
0.62219663 0.60151183 0.29864418
0.69447168 0.61433649 0.63400103
0.35250745 0.50982293 0.37212642
0.32801755 0.58740581 0.40016441
0.36094792 0.60967735 0.59541782
0.36222464 0.40028893 0.52012317
0.35287724 0.42322446 0.63312353
0.40126559 0.45226300 0.57690293
0.48904159 0.56244005 0.41094464
0.45582472 0.50421041 0.35074345
0.45820491 0.50066245 0.46911988
0.43503911 0.66611863 0.52335778
0.43685799 0.65208462 0.30140958
0.22288510 0.54653004 0.63389150
0.20315017 0.52743357 0.47818004
0.16009605 0.34611917 0.68730945
0.19601846 0.44215696 0.76105464
0.27053086 0.33046397 0.54827271
0.19148425 0.29873823 0.54366408
0.25227675 0.38852415 0.38181918
0.19735776 0.37519260 0.37576731
0.12528184 0.51376446 0.69577235
0.10280382 0.46020043 0.62223122
0.56959692 0.36416641 0.26375788
0.62434083 0.33754386 0.29012032
0.61131328 0.26976300 0.47722512
0.50590122 0.40758347 0.41876640
0.52376183 0.39613174 0.53081456
0.50819578 0.32573691 0.46569473
0.50283523 0.17959758 0.26352010
0.50291918 0.25687098 0.20480128
0.49174332 0.25561028 0.32090615
0.59102189 0.15634754 0.38381533
0.58957246 0.20230698 0.15317596
0.67262968 0.45704345 0.54103447
0.68233109 0.48542853 0.38372255
0.61407253 0.65669502 0.60448603
0.62522492 0.54156981 0.65962566
0.56146325 0.61971664 0.41607663
0.62817229 0.68939060 0.42654398
0.60591762 0.56274495 0.26873054
0.65397960 0.60484252 0.27444782
0.71569903 0.57721541 0.65191067
0.71127306 0.65333570 0.60693376
position of ions in cartesian coordinates (Angst):
10.58870880 11.00513300 6.33245790
10.96649850 8.82565040 8.52941550
13.71714540 10.69669540 6.17547195
17.67031470 6.64787820 4.64574705
15.74979630 7.49231620 6.94995945
15.36490110 4.65400040 4.02248565
10.01768910 10.34504520 7.99857375
12.24569250 11.84873660 6.26933205
6.86064270 10.01746100 8.33830650
5.18932290 8.35677440 10.18691460
6.73826730 7.04295560 7.85017665
17.52716790 7.31914380 6.40069200
17.19173790 4.86652140 4.37630700
19.51873470 9.71665740 6.90524490
19.24410840 11.89030680 8.96536995
18.33576240 12.41107200 6.12402690
10.11465930 11.55032140 9.12724770
8.42857050 9.90592700 7.87912320
12.29414940 12.73534560 7.69621230
12.25502460 12.86650300 4.95285360
18.38674950 6.33751740 7.42104675
18.20581680 8.81960960 6.47538195
17.64877950 4.09356160 5.79090420
18.08255130 4.12582140 3.17843265
6.27076590 8.44303180 8.80978485
6.77478990 7.29141320 6.14654625
3.76384260 9.32333740 10.07986350
19.05295590 11.33755060 7.31114730
18.66589890 12.03023660 4.47966270
20.83415040 12.28672980 9.51001545
10.57522350 10.19645860 5.58189630
9.84052650 11.74811620 6.00246615
10.82843760 12.19354700 8.93126730
10.86673920 8.00577860 7.80184755
10.58631720 8.46448920 9.49685295
12.03796770 9.04526000 8.65354395
14.67124770 11.24880100 6.16416960
13.67474160 10.08420820 5.26115175
13.74614730 10.01324900 7.03679820
13.05117330 13.32237260 7.85036670
13.10573970 13.04169240 4.52114370
6.68655300 10.93060080 9.50837250
6.09450510 10.54867140 7.17270060
4.80288150 6.92238340 10.30964175
5.88055380 8.84313920 11.41581960
8.11592580 6.60927940 8.22409065
5.74452750 5.97476460 8.15496120
7.56830250 7.77048300 5.72728770
5.92073280 7.50385200 5.63650965
3.75845520 10.27528920 10.43658525
3.08411460 9.20400860 9.33346830
17.08790760 7.28332820 3.95636820
18.73022490 6.75087720 4.35180480
18.33939840 5.39526000 7.15837680
15.17703660 8.15166940 6.28149600
15.71285490 7.92263480 7.96221840
15.24587340 6.51473820 6.98542095
15.08505690 3.59195160 3.95280150
15.08757540 5.13741960 3.07201920
14.75229960 5.11220560 4.81359225
17.73065670 3.12695080 5.75722995
17.68717380 4.04613960 2.29763940
20.17889040 9.14086900 8.11551705
20.46993270 9.70857060 5.75583825
18.42217590 13.13390040 9.06729045
18.75674760 10.83139620 9.89438490
16.84389750 12.39433280 6.24114945
18.84516870 13.78781200 6.39815970
18.17752860 11.25489900 4.03095810
19.61938800 12.09685040 4.11671730
21.47097090 11.54430820 9.77866005
21.33819180 13.06671400 9.10400640
--------------------------------------------------------------------------------------------------------
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 2396
Maximum index for augmentation-charges 4256 (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) : 0.1618512E+04 (-0.4227533E+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 = 14649.18561204
-Hartree energ DENC = -20167.52957980
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.68658262
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.02679158
eigenvalues EBANDS = -932.65347713
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1618.51229833 eV
energy without entropy = 1618.53908991 energy(sigma->0) = 1618.52122886
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.1320910E+04 (-0.1243608E+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 = 14649.18561204
-Hartree energ DENC = -20167.52957980
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.68658262
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05065647
eigenvalues EBANDS = -2253.64107383
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 297.60214968 eV
energy without entropy = 297.55149321 energy(sigma->0) = 297.58526419
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 364
total energy-change (2. order) :-0.6549802E+03 (-0.6513782E+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 = 14649.18561204
-Hartree energ DENC = -20167.52957980
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.68658262
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01730488
eigenvalues EBANDS = -2908.58795197
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -357.37808004 eV
energy without entropy = -357.39538492 energy(sigma->0) = -357.38384833
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.7604147E+02 (-0.7572298E+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 = 14649.18561204
-Hartree energ DENC = -20167.52957980
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.68658262
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03034542
eigenvalues EBANDS = -2984.64245762
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.41954516 eV
energy without entropy = -433.44989058 energy(sigma->0) = -433.42966030
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.1738277E+01 (-0.1736074E+01)
number of electron 183.9999962 magnetization
augmentation part 8.2981196 magnetization
Broyden mixing:
rms(total) = 0.42684E+01 rms(broyden)= 0.42658E+01
rms(prec ) = 0.44288E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14649.18561204
-Hartree energ DENC = -20167.52957980
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.68658262
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03058685
eigenvalues EBANDS = -2986.38097560
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.15782171 eV
energy without entropy = -435.18840856 energy(sigma->0) = -435.16801732
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.4606465E+02 (-0.1514447E+02)
number of electron 183.9999963 magnetization
augmentation part 6.3940732 magnetization
Broyden mixing:
rms(total) = 0.20835E+01 rms(broyden)= 0.20827E+01
rms(prec ) = 0.21213E+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 = 14649.18561204
-Hartree energ DENC = -20594.59464995
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.05450661
PAW double counting = 10128.85964772 -9983.37964730
entropy T*S EENTRO = 0.04117618
eigenvalues EBANDS = -2533.50152313
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.09317223 eV
energy without entropy = -389.13434840 energy(sigma->0) = -389.10689762
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.3498518E+01 (-0.1231766E+01)
number of electron 183.9999962 magnetization
augmentation part 6.1022328 magnetization
Broyden mixing:
rms(total) = 0.10427E+01 rms(broyden)= 0.10424E+01
rms(prec ) = 0.10677E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2886
1.2886 1.2886
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14649.18561204
-Hartree energ DENC = -20733.87572332
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.22917710
PAW double counting = 15025.96091381 -14881.19385399
entropy T*S EENTRO = 0.04064654
eigenvalues EBANDS = -2398.18313175
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.59465396 eV
energy without entropy = -385.63530050 energy(sigma->0) = -385.60820281
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1449138E+01 (-0.2341111E+00)
number of electron 183.9999962 magnetization
augmentation part 6.1983356 magnetization
Broyden mixing:
rms(total) = 0.43070E+00 rms(broyden)= 0.43062E+00
rms(prec ) = 0.44995E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4701
2.2621 1.0740 1.0740
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14649.18561204
-Hartree energ DENC = -20805.01358670
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.24917344
PAW double counting = 17264.49232899 -17119.93789421
entropy T*S EENTRO = 0.02808061
eigenvalues EBANDS = -2329.39093566
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.14551589 eV
energy without entropy = -384.17359650 energy(sigma->0) = -384.15487609
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.5493133E+00 (-0.1216139E+00)
number of electron 183.9999963 magnetization
augmentation part 6.1698209 magnetization
Broyden mixing:
rms(total) = 0.10572E+00 rms(broyden)= 0.10559E+00
rms(prec ) = 0.12448E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3386
2.3053 1.0874 0.9808 0.9808
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14649.18561204
-Hartree energ DENC = -20884.18883201
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.39648613
PAW double counting = 18921.73327489 -18777.47843209
entropy T*S EENTRO = 0.01281116
eigenvalues EBANDS = -2253.49882827
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.59620255 eV
energy without entropy = -383.60901371 energy(sigma->0) = -383.60047294
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.5947195E-01 (-0.1127064E-01)
number of electron 183.9999963 magnetization
augmentation part 6.1568061 magnetization
Broyden mixing:
rms(total) = 0.76831E-01 rms(broyden)= 0.76802E-01
rms(prec ) = 0.92945E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3505
2.2109 1.4705 1.0947 1.0947 0.8820
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14649.18561204
-Hartree energ DENC = -20902.96337304
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.96646195
PAW double counting = 19016.63085520 -18872.34607551
entropy T*S EENTRO = 0.02009482
eigenvalues EBANDS = -2235.27201167
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53673061 eV
energy without entropy = -383.55682543 energy(sigma->0) = -383.54342888
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.3635171E-01 (-0.6844023E-02)
number of electron 183.9999963 magnetization
augmentation part 6.1587026 magnetization
Broyden mixing:
rms(total) = 0.52020E-01 rms(broyden)= 0.51938E-01
rms(prec ) = 0.66842E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3303
2.1315 1.7524 1.1794 1.1794 0.8309 0.9082
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14649.18561204
-Hartree energ DENC = -20920.08523388
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.26119335
PAW double counting = 18992.21829564 -18847.84767096
entropy T*S EENTRO = 0.04092141
eigenvalues EBANDS = -2218.51520209
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50037889 eV
energy without entropy = -383.54130030 energy(sigma->0) = -383.51401936
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) : 0.1265636E-01 (-0.4861710E-02)
number of electron 183.9999962 magnetization
augmentation part 6.1543237 magnetization
Broyden mixing:
rms(total) = 0.66320E-01 rms(broyden)= 0.66157E-01
rms(prec ) = 0.76971E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2244
2.0214 2.0214 1.0781 1.0781 0.9698 0.9698 0.4323
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14649.18561204
-Hartree energ DENC = -20933.33463735
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.53629196
PAW double counting = 18993.00294447 -18848.60482892
entropy T*S EENTRO = 0.03742674
eigenvalues EBANDS = -2205.55223708
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48772254 eV
energy without entropy = -383.52514927 energy(sigma->0) = -383.50019811
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.5527127E-02 (-0.4009967E-02)
number of electron 183.9999963 magnetization
augmentation part 6.1524206 magnetization
Broyden mixing:
rms(total) = 0.34116E-01 rms(broyden)= 0.33858E-01
rms(prec ) = 0.45972E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2699
2.3818 2.3818 1.1473 1.1473 0.9013 0.9262 0.9262 0.3476
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14649.18561204
-Hartree energ DENC = -20938.59741886
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.63662182
PAW double counting = 18993.70843310 -18849.30076850
entropy T*S EENTRO = 0.04080585
eigenvalues EBANDS = -2200.39718645
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48219541 eV
energy without entropy = -383.52300126 energy(sigma->0) = -383.49579736
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.1179769E-03 (-0.2897155E-02)
number of electron 183.9999963 magnetization
augmentation part 6.1517447 magnetization
Broyden mixing:
rms(total) = 0.50563E-01 rms(broyden)= 0.50394E-01
rms(prec ) = 0.58918E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2992
2.7043 2.7043 1.0954 1.0954 1.0675 1.0675 0.8303 0.8303 0.2973
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14649.18561204
-Hartree energ DENC = -20951.50526094
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.82800969
PAW double counting = 18975.83562628 -18831.39119654
entropy T*S EENTRO = 0.03769555
eigenvalues EBANDS = -2187.71450507
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48231339 eV
energy without entropy = -383.52000893 energy(sigma->0) = -383.49487857
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.1363806E-02 (-0.1440799E-02)
number of electron 183.9999963 magnetization
augmentation part 6.1507595 magnetization
Broyden mixing:
rms(total) = 0.34899E-01 rms(broyden)= 0.34718E-01
rms(prec ) = 0.40575E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2366
2.9512 2.6365 1.1152 1.1152 1.0994 1.0994 1.0034 0.7100 0.3176 0.3176
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14649.18561204
-Hartree energ DENC = -20961.64480852
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.97743758
PAW double counting = 18956.90589213 -18812.44326161
entropy T*S EENTRO = 0.03969080
eigenvalues EBANDS = -2177.74594522
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48367719 eV
energy without entropy = -383.52336800 energy(sigma->0) = -383.49690746
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) :-0.3206606E-02 (-0.1460765E-02)
number of electron 183.9999963 magnetization
augmentation part 6.1499646 magnetization
Broyden mixing:
rms(total) = 0.16256E-01 rms(broyden)= 0.16127E-01
rms(prec ) = 0.21460E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2541
3.3883 2.4831 1.0371 1.0371 1.2107 1.2107 1.0251 1.0251 0.7491 0.3227
0.3066
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14649.18561204
-Hartree energ DENC = -20965.65270722
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.02525207
PAW double counting = 18952.81846826 -18808.35238345
entropy T*S EENTRO = 0.03830507
eigenvalues EBANDS = -2173.79113617
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48688380 eV
energy without entropy = -383.52518887 energy(sigma->0) = -383.49965215
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 276
total energy-change (2. order) :-0.9708522E-02 (-0.2537042E-03)
number of electron 183.9999963 magnetization
augmentation part 6.1491686 magnetization
Broyden mixing:
rms(total) = 0.11096E-01 rms(broyden)= 0.11083E-01
rms(prec ) = 0.15148E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3099
3.6246 2.5058 1.4874 1.4874 1.1274 1.1274 0.9776 0.9776 1.0448 0.7288
0.3153 0.3153
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14649.18561204
-Hartree energ DENC = -20971.73365337
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.08832746
PAW double counting = 18948.07822929 -18803.60943874
entropy T*S EENTRO = 0.03830222
eigenvalues EBANDS = -2167.78567682
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49659232 eV
energy without entropy = -383.53489454 energy(sigma->0) = -383.50935973
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1319726E-01 (-0.2997750E-03)
number of electron 183.9999963 magnetization
augmentation part 6.1491417 magnetization
Broyden mixing:
rms(total) = 0.15030E-01 rms(broyden)= 0.15015E-01
rms(prec ) = 0.17623E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4110
4.7919 2.4602 2.2564 1.1705 1.1705 1.1297 1.1297 0.9716 0.9716 0.9454
0.7136 0.3160 0.3160
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14649.18561204
-Hartree energ DENC = -20977.37334947
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11200238
PAW double counting = 18938.82997660 -18794.35853114
entropy T*S EENTRO = 0.03803490
eigenvalues EBANDS = -2162.18524050
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50978958 eV
energy without entropy = -383.54782448 energy(sigma->0) = -383.52246788
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.8363843E-02 (-0.2599962E-03)
number of electron 183.9999963 magnetization
augmentation part 6.1489748 magnetization
Broyden mixing:
rms(total) = 0.75299E-02 rms(broyden)= 0.74134E-02
rms(prec ) = 0.87944E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4602
5.4783 2.6815 2.3595 1.2303 1.2303 1.1385 1.1015 1.1015 0.9528 0.9528
0.7919 0.7919 0.3169 0.3150
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14649.18561204
-Hartree energ DENC = -20982.30558729
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14300777
PAW double counting = 18932.77757901 -18788.30449382
entropy T*S EENTRO = 0.03924010
eigenvalues EBANDS = -2157.29521684
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51815343 eV
energy without entropy = -383.55739352 energy(sigma->0) = -383.53123346
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.5845825E-02 (-0.7051499E-04)
number of electron 183.9999963 magnetization
augmentation part 6.1488556 magnetization
Broyden mixing:
rms(total) = 0.73674E-02 rms(broyden)= 0.73611E-02
rms(prec ) = 0.83335E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4677
5.8789 2.7233 2.4897 1.3114 1.3114 1.0074 1.0074 1.1216 1.0337 1.0337
0.8850 0.8850 0.6958 0.3159 0.3159
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14649.18561204
-Hartree energ DENC = -20983.92332876
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14330961
PAW double counting = 18933.35824368 -18788.88511964
entropy T*S EENTRO = 0.03927561
eigenvalues EBANDS = -2155.68369739
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52399925 eV
energy without entropy = -383.56327486 energy(sigma->0) = -383.53709112
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.4597959E-02 (-0.3349786E-04)
number of electron 183.9999963 magnetization
augmentation part 6.1487914 magnetization
Broyden mixing:
rms(total) = 0.22225E-02 rms(broyden)= 0.21930E-02
rms(prec ) = 0.28695E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5242
6.4787 3.0407 2.4328 1.5069 1.5069 1.0833 1.0833 1.1548 0.9777 0.9777
0.9454 0.9454 0.8659 0.7564 0.3159 0.3159
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14649.18561204
-Hartree energ DENC = -20984.66941178
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13978822
PAW double counting = 18937.92880905 -18793.45566668
entropy T*S EENTRO = 0.03886266
eigenvalues EBANDS = -2154.93829631
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52859721 eV
energy without entropy = -383.56745987 energy(sigma->0) = -383.54155143
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.3977354E-02 (-0.2167915E-04)
number of electron 183.9999963 magnetization
augmentation part 6.1487922 magnetization
Broyden mixing:
rms(total) = 0.20429E-02 rms(broyden)= 0.20344E-02
rms(prec ) = 0.24247E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6000
7.3747 3.4342 2.2659 2.2659 1.0032 1.0032 1.1872 1.1872 1.2214 1.2214
0.9465 0.9465 0.8890 0.8890 0.7317 0.3159 0.3159
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14649.18561204
-Hartree energ DENC = -20985.21730475
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13326458
PAW double counting = 18940.56889227 -18796.09506880
entropy T*S EENTRO = 0.03876129
eigenvalues EBANDS = -2154.38843680
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53257456 eV
energy without entropy = -383.57133585 energy(sigma->0) = -383.54549499
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.2469196E-02 (-0.1066938E-04)
number of electron 183.9999963 magnetization
augmentation part 6.1487430 magnetization
Broyden mixing:
rms(total) = 0.17698E-02 rms(broyden)= 0.17689E-02
rms(prec ) = 0.20322E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6528
7.7261 3.8617 2.4087 2.4087 1.4769 1.4769 1.0682 1.0682 1.1174 1.1174
0.9822 0.9822 0.9394 0.8793 0.8793 0.7253 0.3159 0.3159
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14649.18561204
-Hartree energ DENC = -20985.52269731
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12909346
PAW double counting = 18941.47592878 -18797.00137240
entropy T*S EENTRO = 0.03876073
eigenvalues EBANDS = -2154.08207465
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53504376 eV
energy without entropy = -383.57380449 energy(sigma->0) = -383.54796400
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.1288032E-02 (-0.7855908E-05)
number of electron 183.9999963 magnetization
augmentation part 6.1486951 magnetization
Broyden mixing:
rms(total) = 0.71710E-03 rms(broyden)= 0.70774E-03
rms(prec ) = 0.85019E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6720
7.9055 4.1745 2.4484 2.4484 1.8598 1.0407 1.0407 1.2158 1.2158 1.3039
0.9457 0.9457 1.1006 0.9230 0.9230 0.9131 0.7315 0.3159 0.3159
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14649.18561204
-Hartree energ DENC = -20985.56924316
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12628718
PAW double counting = 18941.01233715 -18796.53774885
entropy T*S EENTRO = 0.03888333
eigenvalues EBANDS = -2154.03416508
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53633179 eV
energy without entropy = -383.57521512 energy(sigma->0) = -383.54929290
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.5829514E-03 (-0.2218595E-05)
number of electron 183.9999963 magnetization
augmentation part 6.1486686 magnetization
Broyden mixing:
rms(total) = 0.78222E-03 rms(broyden)= 0.78100E-03
rms(prec ) = 0.86307E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7138
8.3332 4.8195 2.5876 2.5876 1.5745 1.5745 1.0660 1.0660 1.3475 1.1496
1.1496 0.9773 0.9773 0.9616 0.9616 0.8914 0.8914 0.7282 0.3159 0.3159
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14649.18561204
-Hartree energ DENC = -20985.58127841
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12545628
PAW double counting = 18940.45319104 -18795.97882955
entropy T*S EENTRO = 0.03887002
eigenvalues EBANDS = -2154.02164176
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53691474 eV
energy without entropy = -383.57578476 energy(sigma->0) = -383.54987142
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.2416375E-03 (-0.1271515E-05)
number of electron 183.9999963 magnetization
augmentation part 6.1486624 magnetization
Broyden mixing:
rms(total) = 0.35348E-03 rms(broyden)= 0.35195E-03
rms(prec ) = 0.40747E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7344
8.4462 5.0516 2.6228 2.6228 1.9371 1.9371 1.0740 1.0740 1.1890 1.1890
0.9475 0.9475 1.1454 1.0868 1.0868 0.9195 0.9195 0.8653 0.7292 0.3159
0.3159
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14649.18561204
-Hartree energ DENC = -20985.59760102
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12513233
PAW double counting = 18940.61675561 -18796.14238975
entropy T*S EENTRO = 0.03883923
eigenvalues EBANDS = -2154.00521040
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53715638 eV
energy without entropy = -383.57599561 energy(sigma->0) = -383.55010279
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.1555585E-03 (-0.7812373E-06)
number of electron 183.9999963 magnetization
augmentation part 6.1486748 magnetization
Broyden mixing:
rms(total) = 0.36022E-03 rms(broyden)= 0.35911E-03
rms(prec ) = 0.40185E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7463
8.6343 5.4537 2.9543 2.5660 1.7998 1.7998 1.3327 1.3327 1.0737 1.0737
1.2049 1.2049 1.0993 0.9603 0.9603 0.9583 0.9583 0.8454 0.8454 0.7289
0.3159 0.3159
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14649.18561204
-Hartree energ DENC = -20985.60086034
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12501969
PAW double counting = 18940.43610242 -18795.96176827
entropy T*S EENTRO = 0.03883136
eigenvalues EBANDS = -2154.00195443
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53731194 eV
energy without entropy = -383.57614330 energy(sigma->0) = -383.55025573
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.6853637E-04 (-0.3068048E-06)
number of electron 183.9999963 magnetization
augmentation part 6.1486776 magnetization
Broyden mixing:
rms(total) = 0.20777E-03 rms(broyden)= 0.20740E-03
rms(prec ) = 0.22972E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7381
8.6698 5.5280 2.9937 2.5342 1.9125 1.7319 1.7319 1.4777 1.0743 1.0743
1.1623 1.1623 0.9047 0.9047 0.9890 0.9890 1.0122 1.0122 0.8752 0.8752
0.7290 0.3159 0.3159
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14649.18561204
-Hartree energ DENC = -20985.59810747
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12493391
PAW double counting = 18940.24941336 -18795.77509536
entropy T*S EENTRO = 0.03884202
eigenvalues EBANDS = -2154.00468458
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53738048 eV
energy without entropy = -383.57622249 energy(sigma->0) = -383.55032781
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.2885254E-04 (-0.1545522E-06)
number of electron 183.9999963 magnetization
augmentation part 6.1486704 magnetization
Broyden mixing:
rms(total) = 0.17780E-03 rms(broyden)= 0.17681E-03
rms(prec ) = 0.20376E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7659
8.7692 5.7355 3.4731 2.5771 1.9978 1.9978 1.6016 1.3133 1.3133 1.0663
1.0663 1.1630 1.1630 1.1649 0.9342 0.9342 1.0197 1.0197 0.9172 0.9172
0.8771 0.7290 0.3159 0.3159
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14649.18561204
-Hartree energ DENC = -20985.60261691
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12507379
PAW double counting = 18940.29177621 -18795.81746377
entropy T*S EENTRO = 0.03885521
eigenvalues EBANDS = -2154.00035149
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53740933 eV
energy without entropy = -383.57626454 energy(sigma->0) = -383.55036107
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 188
total energy-change (2. order) :-0.3232194E-04 (-0.1254832E-06)
number of electron 183.9999963 magnetization
augmentation part 6.1486633 magnetization
Broyden mixing:
rms(total) = 0.58489E-04 rms(broyden)= 0.57884E-04
rms(prec ) = 0.70958E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7853
8.8857 6.0311 3.8152 2.5513 2.5513 1.5382 1.5382 1.6764 1.6764 1.0685
1.0685 1.1486 1.1486 1.1410 0.9308 0.9308 1.0010 1.0010 0.9200 0.9200
0.8652 0.8652 0.7288 0.3159 0.3159
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14649.18561204
-Hartree energ DENC = -20985.60885060
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12520995
PAW double counting = 18940.26862700 -18795.79432399
entropy T*S EENTRO = 0.03884306
eigenvalues EBANDS = -2153.99426470
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53744165 eV
energy without entropy = -383.57628471 energy(sigma->0) = -383.55038934
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.1006766E-04 (-0.4862290E-07)
number of electron 183.9999963 magnetization
augmentation part 6.1486664 magnetization
Broyden mixing:
rms(total) = 0.69885E-04 rms(broyden)= 0.69755E-04
rms(prec ) = 0.77621E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8004
8.9506 6.2840 4.2170 2.6049 2.6049 1.8970 1.8970 1.1994 1.1994 1.2378
1.2378 1.0625 1.0625 1.1774 1.1774 0.9415 0.9415 1.1156 0.9763 0.9763
0.8906 0.8906 0.9061 0.7291 0.3159 0.3159
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14649.18561204
-Hartree energ DENC = -20985.60705118
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12517972
PAW double counting = 18940.29247623 -18795.81818099
entropy T*S EENTRO = 0.03884122
eigenvalues EBANDS = -2153.99603435
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53745172 eV
energy without entropy = -383.57629294 energy(sigma->0) = -383.55039879
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.8839019E-05 (-0.2920765E-07)
number of electron 183.9999963 magnetization
augmentation part 6.1486664 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14649.18561204
-Hartree energ DENC = -20985.60581146
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12512848
PAW double counting = 18940.31108857 -18795.83677401
entropy T*S EENTRO = 0.03884211
eigenvalues EBANDS = -2153.99725188
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53746056 eV
energy without entropy = -383.57630266 energy(sigma->0) = -383.55040793
--------------------------------------------------------------------------------------------------------
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 -57.6052 2 -57.5288 3 -57.9208 4 -57.7107 5 -57.6299
6 -58.0375 7 -93.1757 8 -93.4761 9 -93.2687 10 -92.9870
11 -92.9416 12 -93.2508 13 -93.6056 14 -93.3030 15 -93.0325
16 -93.1801 17 -79.4808 18 -79.9080 19 -80.4128 20 -80.1669
21 -79.5648 22 -79.9360 23 -80.5180 24 -80.2998 25 -72.1488
26 -72.3343 27 -72.4761 28 -72.1653 29 -72.6768 30 -72.3629
31 -41.7086 32 -41.6280 33 -43.5305 34 -41.3397 35 -41.2873
36 -41.3712 37 -41.7145 38 -41.7483 39 -41.6887 40 -44.7622
41 -44.5893 42 -40.0288 43 -39.9251 44 -39.9910 45 -39.9839
46 -39.8997 47 -39.9777 48 -43.0477 49 -43.0665 50 -43.1711
51 -43.1925 52 -41.8368 53 -41.7394 54 -43.6432 55 -41.4652
56 -41.4087 57 -41.4780 58 -41.8228 59 -41.8738 60 -41.8058
61 -44.8304 62 -44.7394 63 -40.0641 64 -40.0344 65 -40.0974
66 -40.0663 67 -40.1358 68 -40.1556 69 -43.3403 70 -43.3010
71 -43.1240 72 -43.1459
E-fermi : -5.3244 XC(G=0): -1.0406 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0801 2.00000
2 -24.9252 2.00000
3 -24.5184 2.00000
4 -24.4195 2.00000
5 -24.2698 2.00000
6 -24.2055 2.00000
7 -23.7415 2.00000
8 -23.6828 2.00000
9 -20.8392 2.00000
10 -20.6621 2.00000
11 -20.5442 2.00000
12 -20.4785 2.00000
13 -19.8126 2.00000
14 -19.7095 2.00000
15 -17.3351 2.00000
16 -17.2252 2.00000
17 -16.8439 2.00000
18 -16.7391 2.00000
19 -16.4433 2.00000
20 -16.3495 2.00000
21 -13.7566 2.00000
22 -13.7298 2.00000
23 -13.4739 2.00000
24 -13.3333 2.00000
25 -13.0246 2.00000
26 -12.9525 2.00000
27 -12.5517 2.00000
28 -12.4196 2.00000
29 -12.4158 2.00000
30 -12.3227 2.00000
31 -11.8332 2.00000
32 -11.7489 2.00000
33 -11.7154 2.00000
34 -11.5927 2.00000
35 -11.5372 2.00000
36 -11.4601 2.00000
37 -10.7347 2.00000
38 -10.6220 2.00000
39 -10.3270 2.00000
40 -10.2317 2.00000
41 -10.0480 2.00000
42 -9.9894 2.00000
43 -9.8904 2.00000
44 -9.8098 2.00000
45 -9.8039 2.00000
46 -9.7768 2.00000
47 -9.7123 2.00000
48 -9.6376 2.00000
49 -9.5634 2.00000
50 -9.5048 2.00000
51 -9.3750 2.00000
52 -9.3368 2.00000
53 -9.2816 2.00000
54 -9.1800 2.00000
55 -9.1687 2.00000
56 -9.1063 2.00000
57 -8.8485 2.00000
58 -8.8032 2.00000
59 -8.7614 2.00000
60 -8.7108 2.00000
61 -8.6396 2.00000
62 -8.4781 2.00000
63 -8.3267 2.00000
64 -8.2492 2.00000
65 -8.2309 2.00000
66 -8.1418 2.00000
67 -8.0350 2.00000
68 -8.0251 2.00000
69 -7.8634 2.00000
70 -7.7937 2.00000
71 -7.7467 2.00000
72 -7.5499 2.00000
73 -7.4905 2.00000
74 -7.4045 2.00000
75 -7.3260 2.00000
76 -7.2382 2.00000
77 -7.2095 2.00000
78 -7.1350 2.00000
79 -7.0865 2.00000
80 -7.0083 2.00000
81 -6.8852 2.00000
82 -6.8510 2.00000
83 -6.7253 2.00000
84 -6.6724 2.00000
85 -6.2743 2.00000
86 -6.2399 2.00000
87 -6.0532 2.00000
88 -6.0303 2.00001
89 -5.8478 2.00135
90 -5.5518 2.06826
91 -5.5086 2.02986
92 -5.4591 1.90052
93 -0.9451 -0.00000
94 -0.7355 -0.00000
95 -0.5565 -0.00000
96 -0.4587 -0.00000
97 -0.2873 -0.00000
98 -0.2732 -0.00000
99 -0.1177 -0.00000
100 -0.0503 -0.00000
101 0.0287 0.00000
102 0.1893 0.00000
103 0.2128 0.00000
104 0.2400 0.00000
105 0.2911 0.00000
106 0.3463 0.00000
107 0.4042 0.00000
108 0.4304 0.00000
109 0.4674 0.00000
110 0.4772 0.00000
111 0.5292 0.00000
112 0.5809 0.00000
113 0.6077 0.00000
114 0.6590 0.00000
115 0.7110 0.00000
116 0.7148 0.00000
117 0.7432 0.00000
118 0.7718 0.00000
119 0.8151 0.00000
120 0.8337 0.00000
121 0.8475 0.00000
122 0.8794 0.00000
123 0.9157 0.00000
124 0.9240 0.00000
125 0.9948 0.00000
126 1.0108 0.00000
127 1.0613 0.00000
128 1.0710 0.00000
129 1.0930 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 18.002 0.000 -0.004 -0.002 -0.001 0.014 0.006
0.000 0.000 -4.317 -0.002 0.003 8.447 0.004 -0.005
-0.003 -0.004 -0.002 -4.313 -0.001 0.004 8.440 0.002
-0.001 -0.002 0.003 -0.001 -4.313 -0.005 0.002 8.441
-0.000 -0.001 8.447 0.004 -0.005 -18.665 -0.009 0.010
0.010 0.014 0.004 8.440 0.002 -0.009 -18.651 -0.004
0.004 0.006 -0.005 0.002 8.441 0.010 -0.004 -18.652
total augmentation occupancy for first ion, spin component: 1
7.265 -3.080 0.017 -0.192 -0.115 0.002 -0.030 -0.018
-3.080 1.331 -0.012 0.154 0.084 -0.001 0.017 0.010
0.017 -0.012 1.593 -0.005 0.003 0.136 0.005 -0.006
-0.192 0.154 -0.005 1.599 -0.007 0.005 0.128 0.002
-0.115 0.084 0.003 -0.007 1.592 -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 3041.94061 5492.93135 6114.30135 997.09707 1052.05643 -876.57797
Hartree 5124.38281 7515.99649 8345.21802 768.54832 888.94448 -834.82745
E(xc) -724.04048 -723.57380 -724.06627 0.71171 0.40192 0.01244
Local -10147.49657-14970.96612-16463.96950 -1723.32407 -1928.12628 1723.92509
n-local -63.54121 -63.61295 -66.37003 0.23828 0.57358 1.03599
augment 10.08301 9.30655 11.92275 -2.12773 -0.59322 -0.49638
Kinetic 2734.33485 2716.24035 2758.85673 -41.24291 -13.13806 -13.02994
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.5742374 -10.9153953 -11.3441992 -0.0993244 0.1188511 0.0417602
in kB -2.0604423 -1.9431554 -2.0194910 -0.0176817 0.0211578 0.0074341
external PRESSURE = -2.0076962 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 9000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-.276E+02 0.125E+03 -.771E+02 0.258E+02 -.123E+03 0.763E+02 0.175E+01 -.245E+01 0.783E+00 0.118E-03 0.208E-04 0.891E-04
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0.881E+02 0.402E+02 -.644E+02 -.851E+02 -.403E+02 0.636E+02 -.302E+01 0.123E+00 0.850E+00 0.237E-04 0.196E-04 0.753E-04
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0.108E+03 -.187E+03 -.276E+03 -.133E+03 0.185E+03 0.304E+03 0.251E+02 0.148E+01 -.286E+02 0.164E-03 -.574E-04 0.848E-04
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0.394E+02 0.564E+02 -.506E+01 -.415E+02 -.586E+02 0.569E+01 0.205E+01 0.225E+01 -.629E+00 0.184E-04 -.287E-05 -.154E-04
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0.199E+02 -.350E+02 0.672E+02 -.226E+02 0.380E+02 -.705E+02 0.273E+01 -.306E+01 0.328E+01 -.674E-05 0.122E-04 0.104E-04
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-.310E+02 0.101E+03 -.195E+02 0.307E+02 -.109E+03 0.175E+02 0.264E+00 0.782E+01 0.200E+01 -.238E-05 0.566E-04 0.383E-04
0.412E+02 -.194E+02 0.294E+02 -.440E+02 0.226E+02 -.326E+02 0.283E+01 -.325E+01 0.323E+01 0.104E-04 0.302E-05 0.156E-04
0.149E+02 -.945E+01 -.736E+02 -.150E+02 0.115E+02 0.786E+02 0.196E+00 -.210E+01 -.496E+01 0.327E-05 -.147E-05 0.133E-04
0.462E+02 0.605E+02 -.201E+02 -.487E+02 -.653E+02 0.203E+02 0.249E+01 0.475E+01 -.229E+00 0.117E-04 0.127E-04 0.233E-04
0.375E+02 0.752E+02 0.156E+02 -.389E+02 -.804E+02 -.160E+02 0.142E+01 0.518E+01 0.339E+00 0.534E-05 -.118E-04 0.115E-04
0.364E+02 -.809E+01 0.674E+02 -.379E+02 0.104E+02 -.720E+02 0.142E+01 -.234E+01 0.459E+01 -.461E-05 0.383E-04 -.245E-04
0.585E+02 0.240E+01 -.243E+02 -.616E+02 -.174E+00 0.282E+02 0.304E+01 -.223E+01 -.386E+01 -.103E-04 0.320E-04 0.402E-04
-.214E+02 0.126E+03 -.138E+02 0.222E+02 -.134E+03 0.137E+02 -.789E+00 0.826E+01 0.894E-01 -.295E-05 0.236E-04 0.263E-04
0.163E+02 0.297E+02 0.111E+03 -.195E+02 -.305E+02 -.119E+03 0.318E+01 0.807E+00 0.765E+01 -.252E-04 0.747E-05 -.259E-04
-.562E+02 0.216E+02 -.397E+02 0.575E+02 -.229E+02 0.422E+02 -.136E+01 0.125E+01 -.248E+01 -.169E-04 0.272E-04 -.627E-05
-.688E+02 0.219E+01 0.334E+02 0.708E+02 -.220E+01 -.358E+02 -.197E+01 0.218E-01 0.237E+01 -.211E-04 0.214E-04 0.309E-04
0.114E+02 -.509E+02 -.264E+02 -.131E+02 0.534E+02 0.266E+02 0.168E+01 -.255E+01 -.277E+00 0.145E-04 -.396E-04 -.213E-04
0.187E+01 0.144E+02 -.518E+02 -.290E+01 -.166E+02 0.537E+02 0.102E+01 0.218E+01 -.195E+01 0.549E-05 0.243E-04 -.386E-04
0.254E+02 -.326E+02 0.122E+01 -.284E+02 0.326E+02 -.975E+00 0.299E+01 0.189E-01 -.247E+00 0.227E-04 -.565E-05 0.123E-04
-.228E+02 -.640E+02 0.607E+00 0.239E+02 0.668E+02 -.739E-01 -.102E+01 -.285E+01 -.551E+00 -.132E-04 -.455E-04 0.165E-04
0.194E+02 0.337E+02 0.654E+02 -.229E+02 -.389E+02 -.686E+02 0.347E+01 0.535E+01 0.319E+01 -.136E-04 0.883E-05 0.187E-04
-.887E+02 -.241E+02 0.530E+02 0.951E+02 0.246E+02 -.555E+02 -.658E+01 -.545E+00 0.258E+01 -.236E-04 -.445E-05 0.299E-04
-.780E+02 0.421E+02 -.381E+02 0.826E+02 -.475E+02 0.401E+02 -.453E+01 0.529E+01 -.203E+01 -.811E-04 0.460E-04 -.514E-04
-.670E+02 -.730E+02 0.138E+02 0.707E+02 0.787E+02 -.167E+02 -.359E+01 -.565E+01 0.282E+01 -.729E-04 -.803E-04 0.719E-05
-----------------------------------------------------------------------------------------------
-.430E+02 0.225E+02 0.921E+02 0.171E-12 0.313E-12 -.206E-12 0.430E+02 -.224E+02 -.921E+02 0.177E-02 0.731E-03 0.128E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.58871 11.00513 6.33246 0.012619 0.001626 -0.003600
10.96650 8.82565 8.52942 0.006178 -0.000720 0.000789
13.71715 10.69670 6.17547 0.009215 0.004121 -0.001789
17.67031 6.64788 4.64575 0.006919 0.010618 -0.001119
15.74980 7.49232 6.94996 0.009113 -0.001946 -0.005767
15.36490 4.65400 4.02249 0.000951 0.005385 0.000967
10.01769 10.34505 7.99857 -0.056150 -0.021296 -0.006293
12.24569 11.84874 6.26933 -0.020941 -0.003211 0.002827
6.86064 10.01746 8.33831 -0.063687 -0.005652 0.016098
5.18932 8.35677 10.18691 0.001138 0.006417 -0.009133
6.73827 7.04296 7.85018 -0.007898 0.015126 0.000731
17.52717 7.31914 6.40069 -0.007564 -0.058783 0.011340
17.19174 4.86652 4.37631 -0.004176 -0.014314 0.001821
19.51873 9.71666 6.90524 -0.008193 -0.045657 0.032815
19.24411 11.89031 8.96537 0.157113 0.053402 0.115776
18.33576 12.41107 6.12403 -0.034825 0.025432 0.157992
10.11466 11.55032 9.12725 0.024065 0.023940 0.002286
8.42857 9.90593 7.87912 0.111819 0.015683 -0.015339
12.29415 12.73535 7.69621 0.007678 0.002372 0.006453
12.25502 12.86650 4.95285 0.011424 0.018234 -0.008895
18.38675 6.33752 7.42105 0.001220 0.026140 -0.005824
18.20582 8.81961 6.47538 0.034045 0.051509 0.002065
17.64878 4.09356 5.79090 -0.012160 0.012055 -0.003498
18.08255 4.12582 3.17843 0.004112 -0.000771 0.017908
6.27077 8.44303 8.80978 0.003901 0.003162 -0.001148
6.77479 7.29141 6.14655 0.014084 0.005221 0.002130
3.76384 9.32334 10.07986 0.013747 0.012264 0.018862
19.05296 11.33755 7.31115 -0.037650 -0.001309 -0.104284
18.66590 12.03024 4.47966 0.164520 -0.133960 -0.212824
20.83415 12.28673 9.51002 -0.304618 -0.059523 0.015800
10.57522 10.19646 5.58190 0.002313 -0.000040 0.002372
9.84053 11.74812 6.00247 -0.004064 -0.003033 0.000668
10.82844 12.19355 8.93127 -0.017817 -0.014808 0.004901
10.86674 8.00578 7.80185 -0.001301 -0.001361 0.001529
10.58632 8.46449 9.49685 0.000361 -0.002590 0.003788
12.03797 9.04526 8.65354 -0.002763 -0.002480 0.000233
14.67125 11.24880 6.16417 -0.005751 0.001719 0.002496
13.67474 10.08421 5.26115 -0.004442 0.006168 0.001625
13.74615 10.01325 7.03680 -0.009582 0.012149 -0.001664
13.05117 13.32237 7.85037 -0.004803 0.002346 0.001170
13.10574 13.04169 4.52114 -0.012029 0.000960 0.003618
6.68655 10.93060 9.50837 0.003088 0.000678 -0.001179
6.09451 10.54867 7.17270 0.003638 0.001251 0.001144
4.80288 6.92238 10.30964 0.002714 0.003206 0.001779
5.88055 8.84314 11.41582 0.000886 0.002967 -0.001143
8.11593 6.60928 8.22409 0.001907 -0.002944 -0.003854
5.74453 5.97476 8.15496 -0.002278 -0.003061 0.000361
7.56830 7.77048 5.72729 -0.004696 -0.000619 0.000171
5.92073 7.50385 5.63651 -0.010397 0.006482 -0.006763
3.75846 10.27529 10.43659 0.001212 -0.005610 -0.006595
3.08411 9.20401 9.33347 -0.008005 0.000737 -0.007952
17.08791 7.28333 3.95637 0.001577 -0.001474 0.001014
18.73022 6.75088 4.35180 -0.003086 -0.001212 0.001142
18.33940 5.39526 7.15838 0.000725 -0.015249 -0.004966
15.17704 8.15167 6.28150 0.007255 -0.008550 -0.004021
15.71285 7.92263 7.96222 -0.001129 -0.001939 0.005426
15.24587 6.51474 6.98542 -0.000985 -0.013720 0.000063
15.08506 3.59195 3.95280 0.004412 -0.006641 0.002276
15.08758 5.13742 3.07202 -0.004796 -0.002882 0.000426
14.75230 5.11221 4.81359 0.001972 -0.004716 0.003191
17.73066 3.12695 5.75723 0.007041 -0.005142 -0.003352
17.68717 4.04614 2.29764 -0.008073 -0.001302 -0.022077
20.17889 9.14087 8.11552 -0.003914 0.004905 -0.014171
20.46993 9.70857 5.75584 0.000630 0.002770 -0.012412
18.42218 13.13390 9.06729 -0.006328 -0.008808 -0.017088
18.75675 10.83140 9.89438 -0.005315 -0.002802 -0.023727
16.84390 12.39433 6.24115 -0.000464 0.005812 -0.004574
18.84517 13.78781 6.39816 -0.000531 -0.010966 -0.017977
18.17753 11.25490 4.03096 0.030323 0.091670 0.046885
19.61939 12.09685 4.11672 -0.168089 -0.002893 0.070894
21.47097 11.54431 9.77866 0.089642 -0.086516 0.028713
21.33819 13.06671 9.10401 0.094942 0.121971 -0.059516
-----------------------------------------------------------------------------------
total drift: -0.006095 0.027090 0.006003
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.5374605566 eV
energy without entropy= -383.5763026622 energy(sigma->0) = -383.55040793
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.193
4 0.672 1.491 0.013 2.176
5 0.672 1.506 0.017 2.195
6 0.672 1.504 0.017 2.193
7 0.666 0.958 0.334 1.958
8 0.672 0.960 0.317 1.949
9 0.674 0.966 0.273 1.913
10 0.678 0.982 0.237 1.897
11 0.679 0.981 0.236 1.896
12 0.667 0.959 0.335 1.961
13 0.672 0.958 0.318 1.948
14 0.674 0.966 0.273 1.913
15 0.678 0.980 0.237 1.895
16 0.679 0.979 0.239 1.898
17 1.245 2.947 0.011 4.202
18 1.233 2.980 0.004 4.218
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 2.945 0.010 4.200
25 0.976 2.190 0.006 3.171
26 0.963 2.237 0.014 3.214
27 0.962 2.238 0.014 3.213
28 0.974 2.199 0.006 3.179
29 0.964 2.232 0.014 3.209
30 0.963 2.239 0.014 3.216
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 0.154 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 0.160 0.004 0.000 0.164
70 0.160 0.004 0.000 0.164
71 0.162 0.004 0.000 0.166
72 0.162 0.004 0.000 0.166
--------------------------------------------------
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): 309.331
User time (sec): 304.420
System time (sec): 4.911
Elapsed time (sec): 309.489
Maximum memory used (kb): 2921224.
Average memory used (kb): N/A
Minor page faults: 246622
Major page faults: 0
Voluntary context switches: 5353