iterations/neb0_image03_iter5_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 00:23:14
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 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 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- 63 1.49 64 1.49 22 1.65 28 1.73
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 1.68
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- 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 1.73 16 1.75 15 1.76
29 0.622 0.601 0.298- 69 1.02 70 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 1.10
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 0.605- 15 1.49
66 0.625 0.542 0.660- 15 1.49
67 0.562 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 0.275- 29 1.02
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)
0.352958540 0.550269100 0.422148600
0.365551900 0.441294010 0.568618030
0.457254290 0.534806560 0.411705260
0.589016560 0.332401810 0.309717710
0.524987770 0.374645460 0.463308740
0.512164000 0.232706520 0.268162410
0.333885650 0.517242410 0.533228860
0.408178790 0.592410930 0.417975680
0.228653950 0.500863170 0.555907410
0.172973980 0.417838730 0.679123590
0.224604990 0.352172690 0.523358720
0.584224250 0.365911860 0.426709550
0.573061060 0.243299330 0.291766250
0.650629650 0.485810320 0.460421980
0.641544870 0.594570050 0.597895730
0.611186940 0.620580750 0.408419830
0.337157960 0.577537000 0.608480400
0.281010390 0.495295560 0.525268410
0.409798180 0.636788800 0.513064490
0.408508690 0.643293710 0.330185410
0.612873250 0.316889920 0.494716200
0.606887450 0.441031030 0.431698360
0.588324220 0.204678890 0.386067030
0.602767370 0.206306540 0.211916430
0.209018000 0.422164860 0.587320900
0.225834280 0.364540170 0.409769600
0.125466450 0.466160640 0.671997400
0.635065430 0.566915500 0.487165930
0.622255730 0.601482160 0.298319680
0.694333710 0.614270000 0.633918020
0.352501400 0.509830280 0.372126030
0.328016870 0.587425920 0.400162170
0.360938450 0.609670940 0.595424050
0.362223690 0.400296530 0.520113650
0.352872500 0.423237240 0.633113850
0.401259370 0.452270640 0.576901830
0.489040360 0.562435330 0.410931130
0.455830010 0.504197550 0.350726850
0.458216910 0.500639810 0.469121270
0.435040270 0.666112940 0.523356460
0.436853320 0.652084070 0.301412310
0.222877580 0.546535910 0.633896070
0.203140700 0.527437550 0.478180620
0.160087210 0.346112240 0.687304330
0.196013470 0.442155600 0.761068870
0.270540510 0.330464030 0.548285610
0.191482240 0.298736950 0.543662640
0.252267670 0.388524120 0.381828190
0.197359390 0.375190750 0.375766940
0.125274880 0.513741030 0.695764560
0.102797950 0.460208030 0.622221520
0.569596790 0.364161390 0.263758880
0.624340470 0.337537730 0.290118040
0.611312440 0.269754700 0.477228480
0.505882050 0.407609710 0.418774540
0.523764440 0.396138210 0.530835440
0.508196370 0.325747340 0.465700700
0.502827940 0.179594410 0.263509080
0.502926640 0.256876590 0.204792590
0.491740280 0.255620480 0.320892430
0.591009540 0.156332070 0.383820420
0.589571340 0.202300350 0.153182030
0.672620120 0.457038010 0.540997910
0.682339300 0.485426040 0.383712080
0.614074920 0.656722970 0.604515980
0.625224560 0.541548720 0.659719240
0.561501710 0.619682220 0.416097420
0.628167890 0.689359460 0.426591690
0.605940980 0.562769860 0.268799050
0.653933000 0.604850610 0.274519180
0.715733260 0.577172610 0.651927040
0.711314920 0.653396900 0.606868550
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)
0.35295854 0.55026910 0.42214860
0.36555190 0.44129401 0.56861803
0.45725429 0.53480656 0.41170526
0.58901656 0.33240181 0.30971771
0.52498777 0.37464546 0.46330874
0.51216400 0.23270652 0.26816241
0.33388565 0.51724241 0.53322886
0.40817879 0.59241093 0.41797568
0.22865395 0.50086317 0.55590741
0.17297398 0.41783873 0.67912359
0.22460499 0.35217269 0.52335872
0.58422425 0.36591186 0.42670955
0.57306106 0.24329933 0.29176625
0.65062965 0.48581032 0.46042198
0.64154487 0.59457005 0.59789573
0.61118694 0.62058075 0.40841983
0.33715796 0.57753700 0.60848040
0.28101039 0.49529556 0.52526841
0.40979818 0.63678880 0.51306449
0.40850869 0.64329371 0.33018541
0.61287325 0.31688992 0.49471620
0.60688745 0.44103103 0.43169836
0.58832422 0.20467889 0.38606703
0.60276737 0.20630654 0.21191643
0.20901800 0.42216486 0.58732090
0.22583428 0.36454017 0.40976960
0.12546645 0.46616064 0.67199740
0.63506543 0.56691550 0.48716593
0.62225573 0.60148216 0.29831968
0.69433371 0.61427000 0.63391802
0.35250140 0.50983028 0.37212603
0.32801687 0.58742592 0.40016217
0.36093845 0.60967094 0.59542405
0.36222369 0.40029653 0.52011365
0.35287250 0.42323724 0.63311385
0.40125937 0.45227064 0.57690183
0.48904036 0.56243533 0.41093113
0.45583001 0.50419755 0.35072685
0.45821691 0.50063981 0.46912127
0.43504027 0.66611294 0.52335646
0.43685332 0.65208407 0.30141231
0.22287758 0.54653591 0.63389607
0.20314070 0.52743755 0.47818062
0.16008721 0.34611224 0.68730433
0.19601347 0.44215560 0.76106887
0.27054051 0.33046403 0.54828561
0.19148224 0.29873695 0.54366264
0.25226767 0.38852412 0.38182819
0.19735939 0.37519075 0.37576694
0.12527488 0.51374103 0.69576456
0.10279795 0.46020803 0.62222152
0.56959679 0.36416139 0.26375888
0.62434047 0.33753773 0.29011804
0.61131244 0.26975470 0.47722848
0.50588205 0.40760971 0.41877454
0.52376444 0.39613821 0.53083544
0.50819637 0.32574734 0.46570070
0.50282794 0.17959441 0.26350908
0.50292664 0.25687659 0.20479259
0.49174028 0.25562048 0.32089243
0.59100954 0.15633207 0.38382042
0.58957134 0.20230035 0.15318203
0.67262012 0.45703801 0.54099791
0.68233930 0.48542604 0.38371208
0.61407492 0.65672297 0.60451598
0.62522456 0.54154872 0.65971924
0.56150171 0.61968222 0.41609742
0.62816789 0.68935946 0.42659169
0.60594098 0.56276986 0.26879905
0.65393300 0.60485061 0.27451918
0.71573326 0.57717261 0.65192704
0.71131492 0.65339690 0.60686855
position of ions in cartesian coordinates (Angst):
10.58875620 11.00538200 6.33222900
10.96655700 8.82588020 8.52927045
13.71762870 10.69613120 6.17557890
17.67049680 6.64803620 4.64576565
15.74963310 7.49290920 6.94963110
15.36492000 4.65413040 4.02243615
10.01656950 10.34484820 7.99843290
12.24536370 11.84821860 6.26963520
6.85961850 10.01726340 8.33861115
5.18921940 8.35677460 10.18685385
6.73814970 7.04345380 7.85038080
17.52672750 7.31823720 6.40064325
17.19183180 4.86598660 4.37649375
19.51888950 9.71620640 6.90632970
19.24634610 11.89140100 8.96843595
18.33560820 12.41161500 6.12629745
10.11473880 11.55074000 9.12720600
8.43031170 9.90591120 7.87902615
12.29394540 12.73577600 7.69596735
12.25526070 12.86587420 4.95278115
18.38619750 6.33779840 7.42074300
18.20662350 8.82062060 6.47547540
17.64972660 4.09357780 5.79100545
18.08302110 4.12613080 3.17874645
6.27054000 8.44329720 8.80981350
6.77502840 7.29080340 6.14654400
3.76399350 9.32321280 10.07996100
19.05196290 11.33831000 7.30748895
18.66767190 12.02964320 4.47479520
20.83001130 12.28540000 9.50877030
10.57504200 10.19660560 5.58189045
9.84050610 11.74851840 6.00243255
10.82815350 12.19341880 8.93136075
10.86671070 8.00593060 7.80170475
10.58617500 8.46474480 9.49670775
12.03778110 9.04541280 8.65352745
14.67121080 11.24870660 6.16396695
13.67490030 10.08395100 5.26090275
13.74650730 10.01279620 7.03681905
13.05120810 13.32225880 7.85034690
13.10559960 13.04168140 4.52118465
6.68632740 10.93071820 9.50844105
6.09422100 10.54875100 7.17270930
4.80261630 6.92224480 10.30956495
5.88040410 8.84311200 11.41603305
8.11621530 6.60928060 8.22428415
5.74446720 5.97473900 8.15493960
7.56803010 7.77048240 5.72742285
5.92078170 7.50381500 5.63650410
3.75824640 10.27482060 10.43646840
3.08393850 9.20416060 9.33332280
17.08790370 7.28322780 3.95638320
18.73021410 6.75075460 4.35177060
18.33937320 5.39509400 7.15842720
15.17646150 8.15219420 6.28161810
15.71293320 7.92276420 7.96253160
15.24589110 6.51494680 6.98551050
15.08483820 3.59188820 3.95263620
15.08779920 5.13753180 3.07188885
14.75220840 5.11240960 4.81338645
17.73028620 3.12664140 5.75730630
17.68714020 4.04600700 2.29773045
20.17860360 9.14076020 8.11496865
20.47017900 9.70852080 5.75568120
18.42224760 13.13445940 9.06773970
18.75673680 10.83097440 9.89578860
16.84505130 12.39364440 6.24146130
18.84503670 13.78718920 6.39887535
18.17822940 11.25539720 4.03198575
19.61799000 12.09701220 4.11778770
21.47199780 11.54345220 9.77890560
21.33944760 13.06793800 9.10302825
--------------------------------------------------------------------------------------------------------
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) : 0.1618448E+04 (-0.4227501E+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 = 14648.78614235
-Hartree energ DENC = -20167.21342903
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.68200136
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.02764856
eigenvalues EBANDS = -932.62927235
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1618.44774596 eV
energy without entropy = 1618.47539452 energy(sigma->0) = 1618.45696215
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.1320890E+04 (-0.1243586E+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 = 14648.78614235
-Hartree energ DENC = -20167.21342903
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.68200136
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05062950
eigenvalues EBANDS = -2253.59792702
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 297.55736935 eV
energy without entropy = 297.50673985 energy(sigma->0) = 297.54049285
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 364
total energy-change (2. order) :-0.6549327E+03 (-0.6513204E+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 = 14648.78614235
-Hartree energ DENC = -20167.21342903
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.68200136
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01742425
eigenvalues EBANDS = -2908.49742378
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -357.37533266 eV
energy without entropy = -357.39275691 energy(sigma->0) = -357.38114074
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.7604195E+02 (-0.7572320E+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 = 14648.78614235
-Hartree energ DENC = -20167.21342903
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.68200136
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03039787
eigenvalues EBANDS = -2984.55234262
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.41727789 eV
energy without entropy = -433.44767575 energy(sigma->0) = -433.42741051
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.1738254E+01 (-0.1736054E+01)
number of electron 183.9999958 magnetization
augmentation part 8.2979347 magnetization
Broyden mixing:
rms(total) = 0.42681E+01 rms(broyden)= 0.42655E+01
rms(prec ) = 0.44285E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14648.78614235
-Hartree energ DENC = -20167.21342903
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.68200136
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03063070
eigenvalues EBANDS = -2986.29082986
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.15553229 eV
energy without entropy = -435.18616299 energy(sigma->0) = -435.16574252
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.4606161E+02 (-0.1514355E+02)
number of electron 183.9999959 magnetization
augmentation part 6.3936928 magnetization
Broyden mixing:
rms(total) = 0.20832E+01 rms(broyden)= 0.20824E+01
rms(prec ) = 0.21210E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1474
1.1474
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14648.78614235
-Hartree energ DENC = -20594.34758884
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.04937116
PAW double counting = 10128.04152890 -9982.56109621
entropy T*S EENTRO = 0.04368758
eigenvalues EBANDS = -2533.34767599
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.09392545 eV
energy without entropy = -389.13761303 energy(sigma->0) = -389.10848798
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.3496328E+01 (-0.1234054E+01)
number of electron 183.9999958 magnetization
augmentation part 6.1020645 magnetization
Broyden mixing:
rms(total) = 0.10436E+01 rms(broyden)= 0.10434E+01
rms(prec ) = 0.10689E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2876
1.2876 1.2876
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14648.78614235
-Hartree energ DENC = -20733.78822870
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.22239785
PAW double counting = 15022.84332185 -14878.07570335
entropy T*S EENTRO = 0.04529401
eigenvalues EBANDS = -2397.87252705
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.59759745 eV
energy without entropy = -385.64289146 energy(sigma->0) = -385.61269545
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1440901E+01 (-0.2658851E+00)
number of electron 183.9999959 magnetization
augmentation part 6.1979440 magnetization
Broyden mixing:
rms(total) = 0.43280E+00 rms(broyden)= 0.43271E+00
rms(prec ) = 0.45156E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4621
2.2460 1.0701 1.0701
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14648.78614235
-Hartree energ DENC = -20804.65150480
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.23485956
PAW double counting = 17257.92637731 -17113.37066372
entropy T*S EENTRO = 0.02810257
eigenvalues EBANDS = -2329.35171556
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.15669670 eV
energy without entropy = -384.18479926 energy(sigma->0) = -384.16606422
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.5514335E+00 (-0.9875636E-01)
number of electron 183.9999959 magnetization
augmentation part 6.1696499 magnetization
Broyden mixing:
rms(total) = 0.11157E+00 rms(broyden)= 0.11140E+00
rms(prec ) = 0.13129E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3421
2.3032 1.1181 0.9735 0.9735
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14648.78614235
-Hartree energ DENC = -20883.92375752
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.34846804
PAW double counting = 18904.56041680 -18760.30133815
entropy T*S EENTRO = 0.02054885
eigenvalues EBANDS = -2253.33744922
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.60526323 eV
energy without entropy = -383.62581209 energy(sigma->0) = -383.61211285
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.7730577E-01 (-0.1679234E-01)
number of electron 183.9999959 magnetization
augmentation part 6.1585847 magnetization
Broyden mixing:
rms(total) = 0.80482E-01 rms(broyden)= 0.80331E-01
rms(prec ) = 0.96291E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2593
2.2443 1.3642 1.0249 1.0249 0.6383
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14648.78614235
-Hartree energ DENC = -20903.26084913
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.94999923
PAW double counting = 19015.59677142 -18871.31017294
entropy T*S EENTRO = 0.04272934
eigenvalues EBANDS = -2234.57428332
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52795746 eV
energy without entropy = -383.57068680 energy(sigma->0) = -383.54220057
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.2216618E-01 (-0.4919778E-02)
number of electron 183.9999959 magnetization
augmentation part 6.1549388 magnetization
Broyden mixing:
rms(total) = 0.62513E-01 rms(broyden)= 0.62389E-01
rms(prec ) = 0.78359E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3048
2.0206 2.0206 1.1657 1.1657 0.9364 0.5195
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14648.78614235
-Hartree energ DENC = -20915.53276680
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.18153784
PAW double counting = 18998.96341594 -18854.62362834
entropy T*S EENTRO = 0.04407798
eigenvalues EBANDS = -2222.56627586
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50579128 eV
energy without entropy = -383.54986927 energy(sigma->0) = -383.52048395
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.1194727E-01 (-0.2181562E-01)
number of electron 183.9999959 magnetization
augmentation part 6.1556173 magnetization
Broyden mixing:
rms(total) = 0.46410E-01 rms(broyden)= 0.46264E-01
rms(prec ) = 0.57777E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2908
2.2398 2.2398 1.1814 1.1814 0.9890 0.7835 0.4206
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14648.78614235
-Hartree energ DENC = -20933.34541158
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.50828669
PAW double counting = 18982.59490351 -18838.18782435
entropy T*S EENTRO = 0.03805958
eigenvalues EBANDS = -2205.12970580
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49384401 eV
energy without entropy = -383.53190359 energy(sigma->0) = -383.50653054
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.7764141E-02 (-0.1204857E-02)
number of electron 183.9999959 magnetization
augmentation part 6.1534665 magnetization
Broyden mixing:
rms(total) = 0.40389E-01 rms(broyden)= 0.40374E-01
rms(prec ) = 0.49524E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3539
2.6409 2.6409 0.9758 0.9758 1.0965 1.0965 0.9242 0.4807
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14648.78614235
-Hartree energ DENC = -20945.17498523
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.73923045
PAW double counting = 18987.05839372 -18842.62950663
entropy T*S EENTRO = 0.03959759
eigenvalues EBANDS = -2193.54665772
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48607987 eV
energy without entropy = -383.52567746 energy(sigma->0) = -383.49927907
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.1878270E-02 (-0.2109432E-02)
number of electron 183.9999959 magnetization
augmentation part 6.1504178 magnetization
Broyden mixing:
rms(total) = 0.33451E-01 rms(broyden)= 0.33405E-01
rms(prec ) = 0.40594E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2973
2.6748 2.6748 1.0129 1.0129 1.1481 1.1481 1.0361 0.5393 0.4290
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14648.78614235
-Hartree energ DENC = -20959.16639213
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.94087172
PAW double counting = 18955.50001668 -18811.04031377
entropy T*S EENTRO = 0.04197650
eigenvalues EBANDS = -2179.78820856
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48420160 eV
energy without entropy = -383.52617811 energy(sigma->0) = -383.49819377
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 364
total energy-change (2. order) :-0.2934461E-02 (-0.2408335E-02)
number of electron 183.9999959 magnetization
augmentation part 6.1493249 magnetization
Broyden mixing:
rms(total) = 0.24002E-01 rms(broyden)= 0.23912E-01
rms(prec ) = 0.29663E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2436
2.8972 2.6101 1.0394 1.0394 1.1069 1.1069 0.8720 0.8720 0.4461 0.4461
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14648.78614235
-Hartree energ DENC = -20962.85765729
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.98194240
PAW double counting = 18950.15620761 -18805.69400375
entropy T*S EENTRO = 0.04189622
eigenvalues EBANDS = -2176.14336919
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48713606 eV
energy without entropy = -383.52903228 energy(sigma->0) = -383.50110147
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.2938677E-02 (-0.6936193E-03)
number of electron 183.9999959 magnetization
augmentation part 6.1497507 magnetization
Broyden mixing:
rms(total) = 0.15040E-01 rms(broyden)= 0.14987E-01
rms(prec ) = 0.20415E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2667
3.2124 2.5028 1.1437 1.1437 1.0427 1.0685 1.0685 0.9699 0.9699 0.4628
0.3487
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14648.78614235
-Hartree energ DENC = -20965.90987782
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.01583527
PAW double counting = 18948.15348751 -18803.68734392
entropy T*S EENTRO = 0.04118103
eigenvalues EBANDS = -2173.13120475
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49007474 eV
energy without entropy = -383.53125577 energy(sigma->0) = -383.50380175
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.8448314E-02 (-0.3408755E-03)
number of electron 183.9999959 magnetization
augmentation part 6.1495890 magnetization
Broyden mixing:
rms(total) = 0.15541E-01 rms(broyden)= 0.15522E-01
rms(prec ) = 0.20075E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3523
3.8390 2.4681 1.4435 1.4435 1.0782 1.0782 1.0776 1.0776 0.9541 0.9541
0.4526 0.3616
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14648.78614235
-Hartree energ DENC = -20971.26881815
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.06970833
PAW double counting = 18946.18223681 -18801.71234590
entropy T*S EENTRO = 0.04209801
eigenvalues EBANDS = -2167.83925010
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49852305 eV
energy without entropy = -383.54062106 energy(sigma->0) = -383.51255572
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.1454129E-01 (-0.2849600E-03)
number of electron 183.9999959 magnetization
augmentation part 6.1485374 magnetization
Broyden mixing:
rms(total) = 0.26724E-01 rms(broyden)= 0.26565E-01
rms(prec ) = 0.30450E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3237
4.2049 2.5293 1.5054 1.5054 1.1164 1.1164 1.0855 1.0855 0.9096 0.6723
0.6723 0.4323 0.3724
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14648.78614235
-Hartree energ DENC = -20979.02040789
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12295737
PAW double counting = 18938.24851249 -18793.77572183
entropy T*S EENTRO = 0.04044799
eigenvalues EBANDS = -2160.15670043
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51306435 eV
energy without entropy = -383.55351234 energy(sigma->0) = -383.52654701
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.1584563E-02 (-0.1779720E-03)
number of electron 183.9999959 magnetization
augmentation part 6.1487391 magnetization
Broyden mixing:
rms(total) = 0.88890E-02 rms(broyden)= 0.88240E-02
rms(prec ) = 0.10643E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3490
4.6710 2.4809 2.0647 1.1490 1.1490 1.2228 1.0484 1.0484 0.8427 0.8427
0.7794 0.7794 0.4422 0.3660
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14648.78614235
-Hartree energ DENC = -20980.68939308
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13100620
PAW double counting = 18931.57238000 -18787.09786144
entropy T*S EENTRO = 0.04066253
eigenvalues EBANDS = -2158.49929108
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51464891 eV
energy without entropy = -383.55531144 energy(sigma->0) = -383.52820309
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.6393466E-02 (-0.6762784E-04)
number of electron 183.9999959 magnetization
augmentation part 6.1483972 magnetization
Broyden mixing:
rms(total) = 0.63283E-02 rms(broyden)= 0.63148E-02
rms(prec ) = 0.75548E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4114
5.1829 2.4538 2.4538 1.2337 1.2337 1.2225 1.2225 1.1186 1.0471 1.0471
0.7863 0.6799 0.6799 0.4412 0.3674
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14648.78614235
-Hartree energ DENC = -20982.83370569
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13903630
PAW double counting = 18932.52595967 -18788.05217575
entropy T*S EENTRO = 0.04051953
eigenvalues EBANDS = -2156.36852438
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52104238 eV
energy without entropy = -383.56156191 energy(sigma->0) = -383.53454889
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.6567701E-02 (-0.3532866E-04)
number of electron 183.9999959 magnetization
augmentation part 6.1486493 magnetization
Broyden mixing:
rms(total) = 0.50071E-02 rms(broyden)= 0.49732E-02
rms(prec ) = 0.58590E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5163
6.4241 2.8887 2.4641 1.5286 1.5286 1.1561 1.1561 1.0975 1.0975 0.9370
0.9370 0.8011 0.8011 0.6367 0.4397 0.3675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14648.78614235
-Hartree energ DENC = -20984.29588697
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13398525
PAW double counting = 18933.34387460 -18788.86967112
entropy T*S EENTRO = 0.04070360
eigenvalues EBANDS = -2154.90846338
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52761008 eV
energy without entropy = -383.56831368 energy(sigma->0) = -383.54117794
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.5144213E-02 (-0.3499266E-04)
number of electron 183.9999959 magnetization
augmentation part 6.1487890 magnetization
Broyden mixing:
rms(total) = 0.38878E-02 rms(broyden)= 0.38827E-02
rms(prec ) = 0.45152E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5174
6.7345 2.9753 2.3900 1.2098 1.2098 1.4247 1.4247 1.2026 1.2026 1.1736
0.8950 0.8950 0.7829 0.7829 0.6850 0.4401 0.3674
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14648.78614235
-Hartree energ DENC = -20985.48281300
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13133551
PAW double counting = 18934.91748112 -18790.44248816
entropy T*S EENTRO = 0.04056916
eigenvalues EBANDS = -2153.72468688
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53275429 eV
energy without entropy = -383.57332345 energy(sigma->0) = -383.54627734
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.2105584E-02 (-0.9101066E-05)
number of electron 183.9999959 magnetization
augmentation part 6.1485449 magnetization
Broyden mixing:
rms(total) = 0.15888E-02 rms(broyden)= 0.15687E-02
rms(prec ) = 0.19289E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5780
7.1759 3.3294 2.3567 1.8110 1.8110 1.2083 1.2083 1.4272 1.1277 1.1277
1.0032 1.0032 0.7905 0.7905 0.7130 0.7130 0.4401 0.3675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14648.78614235
-Hartree energ DENC = -20985.68533819
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12863585
PAW double counting = 18936.43498639 -18791.95988814
entropy T*S EENTRO = 0.04042259
eigenvalues EBANDS = -2153.52152633
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53485987 eV
energy without entropy = -383.57528247 energy(sigma->0) = -383.54833407
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.2232704E-02 (-0.1199893E-04)
number of electron 183.9999959 magnetization
augmentation part 6.1484570 magnetization
Broyden mixing:
rms(total) = 0.24881E-02 rms(broyden)= 0.24790E-02
rms(prec ) = 0.28270E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6049
7.7282 3.7270 2.2388 2.2388 1.2416 1.2416 1.4023 1.4023 1.1342 1.1342
1.0742 1.0742 0.9025 0.9025 0.7829 0.7829 0.6772 0.4401 0.3675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14648.78614235
-Hartree energ DENC = -20985.82873025
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12336277
PAW double counting = 18938.31418998 -18793.83896214
entropy T*S EENTRO = 0.04034268
eigenvalues EBANDS = -2153.37514357
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53709258 eV
energy without entropy = -383.57743526 energy(sigma->0) = -383.55054014
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 276
total energy-change (2. order) :-0.7822297E-03 (-0.3745220E-05)
number of electron 183.9999959 magnetization
augmentation part 6.1484879 magnetization
Broyden mixing:
rms(total) = 0.64225E-03 rms(broyden)= 0.62590E-03
rms(prec ) = 0.77693E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6503
7.9208 4.1256 2.4477 2.4477 1.6695 1.6695 1.2348 1.2348 1.1352 1.1352
1.1135 1.1135 0.9352 0.8920 0.8920 0.7807 0.7807 0.6697 0.4401 0.3675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14648.78614235
-Hartree energ DENC = -20985.87852727
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12120929
PAW double counting = 18938.34027728 -18793.86490898
entropy T*S EENTRO = 0.04044019
eigenvalues EBANDS = -2153.32421327
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53787481 eV
energy without entropy = -383.57831500 energy(sigma->0) = -383.55135487
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 268
total energy-change (2. order) :-0.6181722E-03 (-0.2808092E-05)
number of electron 183.9999959 magnetization
augmentation part 6.1485299 magnetization
Broyden mixing:
rms(total) = 0.41462E-03 rms(broyden)= 0.41381E-03
rms(prec ) = 0.50974E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6736
8.2750 4.7264 2.5276 2.5276 1.5963 1.5963 1.2770 1.2770 1.1171 1.1171
1.2145 1.0643 1.0643 0.9508 0.9508 0.7721 0.7721 0.8449 0.6672 0.4401
0.3675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14648.78614235
-Hartree energ DENC = -20985.87949773
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11961653
PAW double counting = 18937.85891800 -18793.38351047
entropy T*S EENTRO = 0.04041110
eigenvalues EBANDS = -2153.32227836
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53849298 eV
energy without entropy = -383.57890408 energy(sigma->0) = -383.55196335
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2661079E-03 (-0.7739452E-06)
number of electron 183.9999959 magnetization
augmentation part 6.1485019 magnetization
Broyden mixing:
rms(total) = 0.81043E-03 rms(broyden)= 0.80797E-03
rms(prec ) = 0.92939E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7102
8.5602 5.0009 2.6551 2.6551 1.8115 1.8115 1.2544 1.2544 1.1326 1.1326
1.2838 1.1391 1.1391 1.0227 1.0227 0.7777 0.7777 0.8554 0.8554 0.6744
0.4401 0.3675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14648.78614235
-Hartree energ DENC = -20985.89241040
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11952870
PAW double counting = 18937.92328197 -18793.44796494
entropy T*S EENTRO = 0.04037095
eigenvalues EBANDS = -2153.30941332
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53875909 eV
energy without entropy = -383.57913004 energy(sigma->0) = -383.55221607
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.1554760E-03 (-0.6749387E-06)
number of electron 183.9999959 magnetization
augmentation part 6.1484926 magnetization
Broyden mixing:
rms(total) = 0.19381E-03 rms(broyden)= 0.18677E-03
rms(prec ) = 0.22863E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7144
8.6418 5.4989 2.9817 2.4898 1.7193 1.7193 1.2434 1.2434 1.2211 1.2211
1.0825 1.0825 1.2556 1.2556 1.1029 0.9097 0.9097 0.7783 0.7783 0.8150
0.6741 0.4401 0.3675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14648.78614235
-Hartree energ DENC = -20985.89474689
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11958794
PAW double counting = 18937.57566336 -18793.10030898
entropy T*S EENTRO = 0.04041149
eigenvalues EBANDS = -2153.30736944
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53891456 eV
energy without entropy = -383.57932605 energy(sigma->0) = -383.55238506
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.7061600E-04 (-0.3380369E-06)
number of electron 183.9999959 magnetization
augmentation part 6.1484839 magnetization
Broyden mixing:
rms(total) = 0.17716E-03 rms(broyden)= 0.17682E-03
rms(prec ) = 0.20209E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6889
8.6866 5.5112 2.9636 2.5021 1.7981 1.7981 1.2500 1.2500 1.2206 1.2206
1.0515 1.0515 1.2898 1.1497 1.1497 0.9185 0.9185 0.7824 0.7824 0.8793
0.8793 0.6739 0.4401 0.3675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14648.78614235
-Hartree energ DENC = -20985.89657936
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11976990
PAW double counting = 18937.40651231 -18792.93123714
entropy T*S EENTRO = 0.04040163
eigenvalues EBANDS = -2153.30570046
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53898518 eV
energy without entropy = -383.57938681 energy(sigma->0) = -383.55245239
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1852471E-04 (-0.9974945E-07)
number of electron 183.9999959 magnetization
augmentation part 6.1484816 magnetization
Broyden mixing:
rms(total) = 0.14675E-03 rms(broyden)= 0.14663E-03
rms(prec ) = 0.16942E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7415
8.7264 5.8653 3.4654 2.5601 1.9889 1.8612 1.8612 1.2429 1.2429 1.2098
1.2098 1.0573 1.0573 1.2438 1.1426 1.1426 0.9611 0.9259 0.9259 0.7789
0.7789 0.8077 0.6743 0.4401 0.3675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14648.78614235
-Hartree energ DENC = -20985.89868346
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11979072
PAW double counting = 18937.39673566 -18792.92148832
entropy T*S EENTRO = 0.04039780
eigenvalues EBANDS = -2153.30360406
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53900371 eV
energy without entropy = -383.57940151 energy(sigma->0) = -383.55246964
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 188
total energy-change (2. order) :-0.4609475E-04 (-0.2072854E-06)
number of electron 183.9999959 magnetization
augmentation part 6.1484775 magnetization
Broyden mixing:
rms(total) = 0.15572E-03 rms(broyden)= 0.15554E-03
rms(prec ) = 0.16922E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7363
8.8675 5.9904 3.7986 2.5644 2.3698 1.7790 1.7790 1.2190 1.2190 1.2123
1.2123 1.3718 1.0949 1.0949 1.0823 1.0823 0.3675 0.4401 0.9449 0.9449
0.7778 0.7778 0.8998 0.6727 0.7900 0.7900
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14648.78614235
-Hartree energ DENC = -20985.90124854
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11993819
PAW double counting = 18937.30158911 -18792.82637659
entropy T*S EENTRO = 0.04039180
eigenvalues EBANDS = -2153.30119172
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53904980 eV
energy without entropy = -383.57944160 energy(sigma->0) = -383.55251373
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.6114562E-05 (-0.4427738E-07)
number of electron 183.9999959 magnetization
augmentation part 6.1484775 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14648.78614235
-Hartree energ DENC = -20985.89834219
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11983697
PAW double counting = 18937.28309586 -18792.80784892
entropy T*S EENTRO = 0.04038862
eigenvalues EBANDS = -2153.30403421
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53905591 eV
energy without entropy = -383.57944454 energy(sigma->0) = -383.55251879
--------------------------------------------------------------------------------------------------------
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 -57.5994 2 -57.5239 3 -57.9104 4 -57.7024 5 -57.6246
6 -58.0353 7 -93.1692 8 -93.4677 9 -93.2893 10 -93.0038
11 -92.9571 12 -93.2435 13 -93.6015 14 -93.2790 15 -93.0356
16 -93.1463 17 -79.4742 18 -79.9162 19 -80.4040 20 -80.1559
21 -79.5633 22 -79.9126 23 -80.5164 24 -80.2970 25 -72.1711
26 -72.3508 27 -72.4940 28 -72.1376 29 -72.6070 30 -72.4045
31 -41.7044 32 -41.6229 33 -43.5311 34 -41.3355 35 -41.2833
36 -41.3676 37 -41.7038 38 -41.7368 39 -41.6795 40 -44.7551
41 -44.5814 42 -40.0468 43 -39.9442 44 -40.0051 45 -39.9980
46 -39.9092 47 -39.9896 48 -43.0633 49 -43.0783 50 -43.1914
51 -43.2051 52 -41.8279 53 -41.7317 54 -43.6383 55 -41.4595
56 -41.3996 57 -41.4708 58 -41.8183 59 -41.8711 60 -41.8034
61 -44.8260 62 -44.7310 63 -40.0636 64 -39.9998 65 -40.0931
66 -40.0660 67 -40.1148 68 -40.1365 69 -43.3083 70 -43.2906
71 -43.1261 72 -43.1349
E-fermi : -5.3436 XC(G=0): -1.0409 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0774 2.00000
2 -24.9162 2.00000
3 -24.5144 2.00000
4 -24.4100 2.00000
5 -24.2559 2.00000
6 -24.2081 2.00000
7 -23.7292 2.00000
8 -23.6821 2.00000
9 -20.7945 2.00000
10 -20.6809 2.00000
11 -20.5574 2.00000
12 -20.4951 2.00000
13 -19.7849 2.00000
14 -19.7322 2.00000
15 -17.3293 2.00000
16 -17.2168 2.00000
17 -16.8381 2.00000
18 -16.7314 2.00000
19 -16.4360 2.00000
20 -16.3443 2.00000
21 -13.7422 2.00000
22 -13.7346 2.00000
23 -13.4621 2.00000
24 -13.3318 2.00000
25 -13.0003 2.00000
26 -12.9692 2.00000
27 -12.5479 2.00000
28 -12.4125 2.00000
29 -12.4105 2.00000
30 -12.3316 2.00000
31 -11.8219 2.00000
32 -11.7560 2.00000
33 -11.6927 2.00000
34 -11.6070 2.00000
35 -11.5349 2.00000
36 -11.4728 2.00000
37 -10.7115 2.00000
38 -10.6336 2.00000
39 -10.3182 2.00000
40 -10.2252 2.00000
41 -10.0404 2.00000
42 -9.9816 2.00000
43 -9.8861 2.00000
44 -9.8121 2.00000
45 -9.8030 2.00000
46 -9.7795 2.00000
47 -9.7096 2.00000
48 -9.6290 2.00000
49 -9.5444 2.00000
50 -9.4978 2.00000
51 -9.3739 2.00000
52 -9.3338 2.00000
53 -9.2754 2.00000
54 -9.1776 2.00000
55 -9.1639 2.00000
56 -9.1045 2.00000
57 -8.8461 2.00000
58 -8.8084 2.00000
59 -8.7468 2.00000
60 -8.6997 2.00000
61 -8.6378 2.00000
62 -8.4852 2.00000
63 -8.3087 2.00000
64 -8.2567 2.00000
65 -8.2193 2.00000
66 -8.1443 2.00000
67 -8.0267 2.00000
68 -8.0177 2.00000
69 -7.8611 2.00000
70 -7.7855 2.00000
71 -7.7348 2.00000
72 -7.5604 2.00000
73 -7.4851 2.00000
74 -7.4010 2.00000
75 -7.3218 2.00000
76 -7.2494 2.00000
77 -7.2062 2.00000
78 -7.1237 2.00000
79 -7.0766 2.00000
80 -7.0182 2.00000
81 -6.8806 2.00000
82 -6.8417 2.00000
83 -6.7248 2.00000
84 -6.6647 2.00000
85 -6.2579 2.00000
86 -6.2517 2.00000
87 -6.0453 2.00001
88 -6.0264 2.00002
89 -5.7960 2.00627
90 -5.5691 2.06759
91 -5.5266 2.02780
92 -5.4777 1.89831
93 -0.9362 -0.00000
94 -0.7294 -0.00000
95 -0.5388 -0.00000
96 -0.4667 -0.00000
97 -0.2908 -0.00000
98 -0.2775 -0.00000
99 -0.1157 -0.00000
100 -0.0483 -0.00000
101 0.0387 0.00000
102 0.1948 0.00000
103 0.2186 0.00000
104 0.2425 0.00000
105 0.2933 0.00000
106 0.3508 0.00000
107 0.4056 0.00000
108 0.4287 0.00000
109 0.4735 0.00000
110 0.4823 0.00000
111 0.5275 0.00000
112 0.5793 0.00000
113 0.6053 0.00000
114 0.6630 0.00000
115 0.7088 0.00000
116 0.7127 0.00000
117 0.7421 0.00000
118 0.7732 0.00000
119 0.8139 0.00000
120 0.8335 0.00000
121 0.8506 0.00000
122 0.8810 0.00000
123 0.9169 0.00000
124 0.9230 0.00000
125 0.9949 0.00000
126 1.0150 0.00000
127 1.0599 0.00000
128 1.0671 0.00000
129 1.0886 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 8.439 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 8.439 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 1.593 -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 3044.09057 5492.16685 6112.51632 997.43708 1051.03442 -875.90013
Hartree 5123.41009 7516.39931 8346.07030 768.34488 888.44300 -835.46391
E(xc) -724.04003 -723.56769 -724.05392 0.71164 0.40546 0.00727
Local -10148.11423-14970.80050-16463.40051 -1723.24216 -1926.58216 1724.01806
n-local -63.34781 -63.60128 -66.57716 0.24604 0.43952 1.18654
augment 10.06361 9.31094 11.93646 -2.13351 -0.58935 -0.50537
Kinetic 2734.02107 2716.27656 2759.02996 -41.33912 -13.09458 -13.12061
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.1539854 -11.0530560 -11.7158022 0.0248607 0.0562998 0.2218575
in kB -1.9856292 -1.9676617 -2.0856436 0.0044257 0.0100225 0.0394950
external PRESSURE = -2.0129782 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
-----------------------------------------------------------------------------------------------
0.870E+02 -.160E+02 0.116E+03 -.857E+02 0.158E+02 -.113E+03 -.135E+01 0.176E+00 -.337E+01 -.116E-03 -.125E-03 0.140E-03
-.276E+02 0.125E+03 -.771E+02 0.259E+02 -.123E+03 0.763E+02 0.174E+01 -.246E+01 0.787E+00 -.201E-03 0.548E-04 0.120E-03
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0.881E+02 0.401E+02 -.644E+02 -.851E+02 -.403E+02 0.635E+02 -.302E+01 0.103E+00 0.865E+00 -.976E-04 0.251E-04 0.897E-04
0.119E+03 0.876E+02 0.715E+02 -.116E+03 -.874E+02 -.707E+02 -.293E+01 -.215E+00 -.844E+00 0.408E-04 0.152E-03 0.127E-03
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0.108E+03 -.187E+03 -.276E+03 -.133E+03 0.185E+03 0.304E+03 0.251E+02 0.151E+01 -.286E+02 -.265E-03 -.447E-03 0.833E-04
0.143E+03 -.386E+01 0.482E+02 -.142E+03 -.609E+01 -.592E+02 -.998E+00 0.994E+01 0.110E+02 -.310E-03 -.300E-03 0.229E-03
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0.764E+02 -.231E+03 0.240E+03 -.112E+03 0.243E+03 -.247E+03 0.356E+02 -.117E+02 0.709E+01 0.176E-03 -.387E-03 0.156E-03
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0.128E+03 0.630E+02 -.542E+02 -.128E+03 -.645E+02 0.548E+02 -.260E+00 0.155E+01 -.623E+00 -.792E-04 0.122E-03 -.843E-04
0.102E+03 0.132E+03 0.161E+03 -.995E+02 -.147E+03 -.159E+03 -.238E+01 0.153E+02 -.263E+01 -.482E-06 0.333E-04 0.369E-03
0.207E+03 -.308E+02 -.700E+02 -.207E+03 0.212E+02 0.793E+02 -.326E+00 0.962E+01 -.931E+01 0.404E-03 -.899E-04 -.154E-03
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0.195E+02 0.432E+02 0.690E+02 -.196E+02 -.471E+02 -.726E+02 0.119E+00 0.384E+01 0.360E+01 -.184E-04 -.133E-04 0.219E-04
0.650E+02 -.537E+02 0.447E+02 -.686E+02 0.572E+02 -.463E+02 0.359E+01 -.352E+01 0.161E+01 -.871E-05 -.536E-04 0.366E-04
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0.394E+02 0.564E+02 -.506E+01 -.414E+02 -.586E+02 0.569E+01 0.204E+01 0.225E+01 -.628E+00 0.594E-04 0.145E-03 -.116E-04
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0.832E+02 0.116E+01 0.624E+02 -.892E+02 0.242E+00 -.660E+02 0.602E+01 -.140E+01 0.364E+01 0.196E-03 -.249E-04 0.175E-03
0.333E+02 -.777E+02 -.371E+02 -.334E+02 0.845E+02 0.397E+02 0.701E-01 -.674E+01 -.262E+01 0.565E-04 -.291E-03 -.139E-03
0.833E+02 0.408E+01 0.468E+02 -.882E+02 -.497E+01 -.521E+02 0.487E+01 0.887E+00 0.523E+01 0.247E-03 0.350E-04 0.172E-03
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0.412E+02 -.194E+02 0.294E+02 -.440E+02 0.226E+02 -.326E+02 0.283E+01 -.325E+01 0.323E+01 -.137E-04 -.554E-05 0.244E-04
0.148E+02 -.942E+01 -.736E+02 -.150E+02 0.115E+02 0.786E+02 0.195E+00 -.209E+01 -.496E+01 -.371E-04 -.229E-04 -.487E-05
0.461E+02 0.605E+02 -.201E+02 -.486E+02 -.653E+02 0.203E+02 0.248E+01 0.474E+01 -.231E+00 -.387E-05 0.304E-04 0.316E-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 0.260E-05 0.796E-05 0.254E-04
0.364E+02 -.808E+01 0.674E+02 -.378E+02 0.104E+02 -.720E+02 0.142E+01 -.234E+01 0.459E+01 -.123E-04 0.582E-04 -.160E-04
0.585E+02 0.239E+01 -.243E+02 -.616E+02 -.169E+00 0.282E+02 0.305E+01 -.223E+01 -.386E+01 -.127E-04 0.465E-04 0.480E-04
-.213E+02 0.126E+03 -.138E+02 0.221E+02 -.134E+03 0.137E+02 -.777E+00 0.825E+01 0.897E-01 -.294E-04 0.544E-04 0.523E-04
0.163E+02 0.298E+02 0.111E+03 -.195E+02 -.306E+02 -.118E+03 0.318E+01 0.809E+00 0.763E+01 -.155E-03 0.881E-05 -.221E-03
-.562E+02 0.216E+02 -.398E+02 0.576E+02 -.229E+02 0.423E+02 -.136E+01 0.126E+01 -.249E+01 -.578E-04 -.118E-03 -.608E-04
-.688E+02 0.218E+01 0.334E+02 0.708E+02 -.220E+01 -.357E+02 -.197E+01 0.185E-01 0.237E+01 -.437E-04 -.338E-04 -.531E-04
0.115E+02 -.508E+02 -.263E+02 -.131E+02 0.534E+02 0.266E+02 0.168E+01 -.255E+01 -.269E+00 -.199E-03 0.321E-04 -.612E-04
0.191E+01 0.145E+02 -.517E+02 -.294E+01 -.166E+02 0.536E+02 0.103E+01 0.218E+01 -.194E+01 -.185E-03 -.119E-03 0.269E-05
0.255E+02 -.326E+02 0.126E+01 -.285E+02 0.326E+02 -.102E+01 0.300E+01 0.234E-01 -.243E+00 -.668E-04 0.249E-05 -.609E-04
-.228E+02 -.640E+02 0.634E+00 0.239E+02 0.669E+02 -.984E-01 -.103E+01 -.286E+01 -.548E+00 -.765E-04 0.877E-05 -.988E-04
0.197E+02 0.339E+02 0.652E+02 -.232E+02 -.393E+02 -.684E+02 0.352E+01 0.540E+01 0.319E+01 -.408E-04 0.183E-04 -.227E-04
-.891E+02 -.242E+02 0.528E+02 0.958E+02 0.248E+02 -.554E+02 -.670E+01 -.566E+00 0.258E+01 -.738E-04 -.794E-05 -.261E-04
-.781E+02 0.418E+02 -.380E+02 0.826E+02 -.470E+02 0.400E+02 -.451E+01 0.521E+01 -.201E+01 0.277E-03 -.406E-03 0.859E-04
-.670E+02 -.726E+02 0.136E+02 0.706E+02 0.782E+02 -.163E+02 -.357E+01 -.556E+01 0.276E+01 0.208E-03 0.358E-03 -.256E-03
-----------------------------------------------------------------------------------------------
-.431E+02 0.223E+02 0.924E+02 0.142E-12 0.142E-13 0.131E-12 0.431E+02 -.223E+02 -.924E+02 -.611E-02 -.247E-02 -.646E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.58876 11.00538 6.33223 -0.002580 -0.003889 0.006318
10.96656 8.82588 8.52927 -0.003810 -0.002387 0.000769
13.71763 10.69613 6.17558 -0.007628 0.008983 -0.005772
17.67050 6.64804 4.64577 -0.003235 -0.005766 -0.002480
15.74963 7.49291 6.94963 0.004163 -0.011844 0.011519
15.36492 4.65413 4.02244 -0.000279 -0.006103 0.000806
10.01657 10.34485 7.99843 0.024810 0.008715 0.000831
12.24536 11.84822 6.26964 0.002986 0.005236 -0.006430
6.85962 10.01726 8.33861 0.014660 0.005617 -0.008146
5.18922 8.35677 10.18685 0.001876 -0.001584 0.004530
6.73815 7.04345 7.85038 0.003001 -0.007628 -0.000412
17.52673 7.31824 6.40064 0.013675 0.023749 -0.001239
17.19183 4.86599 4.37649 -0.002527 0.008655 0.002874
19.51889 9.71621 6.90633 -0.006579 0.003671 -0.029301
19.24635 11.89140 8.96844 -0.054596 -0.027426 -0.071421
18.33561 12.41162 6.12630 -0.001151 -0.012587 -0.079030
10.11474 11.55074 9.12721 -0.001994 -0.005332 0.000793
8.43031 9.90591 7.87903 -0.035840 0.000455 0.001667
12.29395 12.73578 7.69597 0.001949 -0.003134 0.006735
12.25526 12.86587 4.95278 -0.002945 0.013514 -0.000149
18.38620 6.33780 7.42074 0.010743 -0.005045 0.006206
18.20662 8.82062 6.47548 -0.015702 -0.027916 -0.001237
17.64973 4.09358 5.79101 -0.014258 -0.001721 -0.002260
18.08302 4.12613 3.17875 -0.004240 -0.008051 -0.007782
6.27054 8.44330 8.80981 0.003018 -0.002122 -0.001413
6.77503 7.29080 6.14654 -0.004253 0.010011 -0.000558
3.76399 9.32321 10.07996 -0.003342 0.001344 -0.002284
19.05196 11.33831 7.30749 0.026373 -0.019494 0.100588
18.66767 12.02964 4.47480 -0.026504 0.009906 0.105718
20.83001 12.28540 9.50877 0.082996 0.030940 0.032404
10.57504 10.19661 5.58189 0.002499 -0.000702 -0.000171
9.84051 11.74852 6.00243 -0.001476 -0.004470 0.000146
10.82815 12.19342 8.93136 0.003331 0.002931 -0.001703
10.86671 8.00593 7.80170 -0.000410 -0.000526 0.002902
10.58617 8.46474 9.49671 0.001469 -0.003039 0.003077
12.03778 9.04541 8.65353 0.003331 -0.000452 0.000506
14.67121 11.24871 6.16397 -0.000296 0.003673 0.003412
13.67490 10.08395 5.26090 -0.003763 0.007832 0.006128
13.74651 10.01280 7.03682 -0.007438 0.009057 0.000794
13.05121 13.32226 7.85035 -0.000612 0.004576 0.000635
13.10560 13.04168 4.52118 0.000010 0.001863 -0.000316
6.68633 10.93072 9.50844 0.003245 -0.000308 -0.001300
6.09422 10.54875 7.17271 0.005382 -0.000234 0.001236
4.80262 6.92224 10.30956 0.004211 0.006845 0.000554
5.88040 8.84311 11.41603 0.000399 0.001825 -0.005164
8.11622 6.60928 8.22428 -0.007170 0.001842 -0.004263
5.74447 5.97474 8.15494 0.000001 0.002351 0.000093
7.56803 7.77048 5.72742 0.004197 0.002608 -0.002811
5.92078 7.50382 5.63650 -0.002923 0.002999 -0.001278
3.75825 10.27482 10.43647 0.002302 0.011073 0.001913
3.08394 9.20416 9.33332 0.001891 0.000064 0.002827
17.08790 7.28323 3.95638 0.001582 -0.000402 0.001046
18.73021 6.75075 4.35177 0.001755 0.000629 0.000839
18.33937 5.39509 7.15843 0.001871 -0.001772 -0.000853
15.17646 8.15219 6.28162 0.008103 -0.007515 -0.005400
15.71293 7.92276 7.96253 -0.000057 -0.004873 -0.006684
15.24589 6.51495 6.98551 -0.000088 -0.006672 -0.001226
15.08484 3.59189 3.95264 0.005204 0.000655 0.002921
15.08780 5.13753 3.07189 -0.003524 -0.002774 0.001022
14.75221 5.11241 4.81339 0.002301 -0.004561 0.003983
17.73029 3.12664 5.75731 0.007009 0.004257 -0.001201
17.68714 4.04601 2.29773 0.001462 0.000395 -0.002030
20.17860 9.14076 8.11497 0.007152 0.000046 0.013551
20.47018 9.70852 5.75568 -0.002401 -0.002185 0.003788
18.42225 13.13446 9.06774 0.002214 -0.015445 -0.011586
18.75674 10.83097 9.89579 0.002110 0.007339 -0.032451
16.84505 12.39364 6.24146 -0.026548 0.011896 -0.004351
18.84504 13.78719 6.39888 0.003254 0.012895 -0.012197
18.17823 11.25540 4.03199 -0.006910 -0.001244 -0.016219
19.61799 12.09701 4.11779 0.017754 -0.006690 -0.014290
21.47200 11.54345 9.77891 -0.011332 0.003693 -0.001447
21.33945 13.06794 9.10303 -0.017880 -0.016251 0.013722
-----------------------------------------------------------------------------------
total drift: -0.002990 0.024066 -0.002764
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.5390559147 eV
energy without entropy= -383.5794445373 energy(sigma->0) = -383.55251879
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.504 0.017 2.193
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 2.192
7 0.667 0.959 0.334 1.960
8 0.672 0.960 0.317 1.948
9 0.674 0.965 0.272 1.911
10 0.678 0.982 0.237 1.898
11 0.679 0.981 0.235 1.896
12 0.667 0.959 0.334 1.960
13 0.672 0.958 0.318 1.948
14 0.674 0.967 0.273 1.914
15 0.678 0.981 0.237 1.896
16 0.679 0.979 0.238 1.896
17 1.244 2.947 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 2.947 0.011 4.202
22 1.235 2.974 0.005 4.214
23 1.242 2.951 0.010 4.203
24 1.245 2.944 0.010 4.200
25 0.976 2.190 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 2.198 0.006 3.178
29 0.963 2.233 0.014 3.211
30 0.963 2.237 0.014 3.214
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.160
33 0.149 0.006 0.000 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.163
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.164
40 0.155 0.006 0.000 0.161
41 0.155 0.006 0.000 0.161
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.152 0.001 0.000 0.152
45 0.151 0.001 0.000 0.152
46 0.152 0.001 0.000 0.152
47 0.152 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.161 0.004 0.000 0.165
51 0.161 0.004 0.000 0.165
52 0.159 0.002 0.000 0.162
53 0.158 0.002 0.000 0.161
54 0.149 0.006 0.000 0.155
55 0.162 0.002 0.000 0.164
56 0.161 0.002 0.000 0.163
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.152
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.153
68 0.152 0.001 0.000 0.153
69 0.161 0.004 0.000 0.165
70 0.161 0.004 0.000 0.165
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.10 55.77 3.04 91.91
total amount of memory used by VASP MPI-rank0 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): 310.319
User time (sec): 306.139
System time (sec): 4.179
Elapsed time (sec): 310.525
Maximum memory used (kb): 2928728.
Average memory used (kb): N/A
Minor page faults: 256656
Major page faults: 0
Voluntary context switches: 4334