./iterations/neb0_image02_iter13_OUTCAR.out output for 42: 3.3A-->1.3A 712(amd-3) Si-CH3H...HO-Si two dimer closed (TSS for CH3...OH)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 00:50:37
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 0.360 0.551 0.414- 31 1.10 32 1.10 8 1.86 7 1.88
2 0.356 0.440 0.559- 34 1.10 35 1.10 36 1.10 7 1.87
3 0.453 0.482 0.395- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.631 0.641 0.349- 52 1.10 53 1.11 13 1.86 12 1.88
5 0.599 0.547 0.502- 57 1.10 56 1.10 55 1.10 12 1.87
6 0.643 0.747 0.503- 60 1.10 59 1.10 58 1.10 13 1.87
7 0.337 0.525 0.524- 17 1.65 18 1.66 2 1.87 1 1.88
8 0.422 0.562 0.409- 20 1.66 19 1.69 1 1.86 3 1.87
9 0.231 0.528 0.559- 43 1.49 42 1.50 18 1.63 25 1.75
10 0.189 0.441 0.700- 45 1.49 44 1.49 27 1.73 25 1.75
11 0.212 0.382 0.518- 46 1.49 47 1.49 26 1.72 25 1.76
12 0.588 0.579 0.387- 22 1.63 21 1.67 5 1.87 4 1.88
13 0.625 0.730 0.386- 24 1.66 23 1.68 4 1.86 6 1.87
14 0.582 0.454 0.247- 64 1.49 63 1.49 22 1.64 28 1.73
15 0.551 0.319 0.313- 66 1.49 65 1.49 30 1.72 28 1.76
16 0.649 0.350 0.315- 68 1.49 67 1.49 29 1.72 28 1.76
17 0.350 0.582 0.600- 33 0.98 7 1.65
18 0.282 0.523 0.517- 9 1.63 7 1.66
19 0.435 0.597 0.508- 40 0.97 8 1.69
20 0.435 0.614 0.326- 41 0.98 8 1.66
21 0.537 0.614 0.381- 54 0.99 12 1.67
22 0.588 0.514 0.320- 12 1.63 14 1.64
23 0.570 0.744 0.374- 61 0.97 13 1.68
24 0.653 0.779 0.316- 62 0.97 13 1.66
25 0.212 0.449 0.593- 9 1.75 10 1.75 11 1.76
26 0.206 0.403 0.407- 49 1.02 48 1.02 11 1.72
27 0.139 0.480 0.720- 51 1.02 50 1.02 10 1.73
28 0.595 0.376 0.290- 14 1.73 16 1.76 15 1.76
29 0.690 0.397 0.264- 69 1.02 70 1.02 16 1.72
30 0.527 0.276 0.226- 71 1.02 72 1.02 15 1.72
31 0.350 0.516 0.361- 1 1.10
32 0.344 0.600 0.397- 1 1.10
33 0.380 0.600 0.591- 17 0.98
34 0.347 0.401 0.510- 2 1.10
35 0.340 0.426 0.623- 2 1.10
36 0.392 0.438 0.569- 2 1.10
37 0.489 0.492 0.392- 3 1.10
38 0.443 0.458 0.332- 3 1.10
39 0.447 0.446 0.449- 3 1.10
40 0.465 0.612 0.514- 19 0.97
41 0.467 0.616 0.315- 20 0.98
42 0.230 0.572 0.639- 9 1.50
43 0.202 0.556 0.487- 9 1.49
44 0.182 0.368 0.715- 10 1.49
45 0.221 0.470 0.766- 10 1.49
46 0.255 0.345 0.524- 11 1.49
47 0.175 0.337 0.544- 11 1.49
48 0.233 0.418 0.371- 26 1.02
49 0.178 0.426 0.385- 26 1.02
50 0.138 0.530 0.735- 27 1.02
51 0.111 0.466 0.687- 27 1.02
52 0.664 0.623 0.368- 4 1.10
53 0.630 0.642 0.276- 4 1.11
54 0.540 0.663 0.376- 21 0.99
55 0.631 0.520 0.504- 5 1.10
56 0.573 0.511 0.522- 5 1.10
57 0.600 0.587 0.551- 5 1.10
58 0.638 0.799 0.521- 6 1.10
59 0.679 0.735 0.512- 6 1.10
60 0.624 0.716 0.551- 6 1.10
61 0.560 0.790 0.371- 23 0.97
62 0.671 0.815 0.341- 24 0.97
63 0.534 0.452 0.218- 14 1.49
64 0.611 0.470 0.169- 14 1.49
65 0.571 0.269 0.374- 15 1.49
66 0.514 0.357 0.356- 15 1.49
67 0.658 0.356 0.413- 16 1.49
68 0.653 0.279 0.287- 16 1.49
69 0.703 0.437 0.294- 29 1.02
70 0.693 0.400 0.196- 29 1.02
71 0.505 0.300 0.185- 30 1.02
72 0.545 0.241 0.192- 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)
0.360023540 0.551439880 0.413692240
0.355630370 0.439611460 0.559034340
0.452878250 0.482011500 0.394647060
0.630792710 0.641183530 0.349341330
0.598746750 0.546740000 0.501631700
0.643335600 0.746729690 0.503004600
0.336771960 0.524841480 0.524401830
0.421662590 0.562280140 0.409301430
0.231377860 0.527548880 0.558545170
0.189196630 0.441202390 0.700255820
0.212171350 0.381843180 0.517742890
0.587718900 0.578657060 0.386703110
0.625145750 0.729675800 0.385819620
0.582092640 0.453819460 0.246574000
0.550991250 0.319488540 0.313302110
0.649192940 0.350408180 0.314939050
0.349851330 0.581561440 0.600312130
0.281601000 0.522999310 0.517349620
0.434595670 0.597258380 0.508194490
0.434671150 0.613691110 0.326172230
0.537457450 0.614457780 0.381231090
0.588438600 0.514256360 0.319673800
0.570307010 0.744495250 0.374293430
0.652984230 0.779010390 0.316000960
0.211649870 0.449465190 0.592825330
0.206103390 0.403150240 0.407339340
0.138741110 0.480214280 0.720399210
0.594573190 0.375751430 0.289611700
0.690224920 0.396600420 0.263837220
0.527033920 0.276288720 0.226314810
0.350005110 0.515715350 0.361352000
0.344404860 0.599785620 0.396649770
0.379742330 0.599973350 0.590752240
0.346921000 0.401035470 0.509717110
0.339914290 0.425797160 0.622735900
0.391987850 0.438382140 0.569026890
0.488965180 0.491637520 0.391512260
0.443293220 0.457727030 0.331623550
0.446720280 0.446444300 0.449162480
0.465357900 0.611819630 0.514356270
0.466682610 0.616243740 0.314971820
0.229620020 0.571799120 0.638823220
0.202464710 0.555741520 0.486950240
0.182496480 0.368124370 0.714504400
0.220719010 0.470393710 0.766279020
0.255442460 0.345286100 0.523520230
0.174597690 0.337162500 0.544320670
0.233122330 0.417677570 0.371234550
0.178107370 0.426412620 0.385100590
0.137977030 0.529829350 0.735395510
0.110722320 0.466477000 0.686858230
0.664206100 0.622852280 0.368101710
0.630062450 0.641991110 0.275675580
0.539796160 0.663495840 0.376444340
0.630871480 0.520185910 0.504372290
0.572646630 0.511215290 0.521977190
0.599668130 0.587269220 0.551198260
0.638073720 0.799494260 0.521204630
0.678932270 0.735332220 0.512395850
0.624351140 0.716193130 0.550771650
0.559889620 0.790352370 0.371436390
0.670847830 0.814744030 0.341080910
0.534437350 0.451870430 0.217955830
0.611329210 0.469897620 0.169149260
0.570938350 0.268685150 0.374377250
0.514181130 0.357391020 0.356487340
0.658445740 0.356495160 0.412518810
0.652968450 0.278971740 0.286856660
0.703475850 0.437399440 0.294158360
0.693190050 0.399543920 0.196450260
0.504882170 0.299575860 0.185296010
0.544502540 0.240833660 0.192304430
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)
0.36002354 0.55143988 0.41369224
0.35563037 0.43961146 0.55903434
0.45287825 0.48201150 0.39464706
0.63079271 0.64118353 0.34934133
0.59874675 0.54674000 0.50163170
0.64333560 0.74672969 0.50300460
0.33677196 0.52484148 0.52440183
0.42166259 0.56228014 0.40930143
0.23137786 0.52754888 0.55854517
0.18919663 0.44120239 0.70025582
0.21217135 0.38184318 0.51774289
0.58771890 0.57865706 0.38670311
0.62514575 0.72967580 0.38581962
0.58209264 0.45381946 0.24657400
0.55099125 0.31948854 0.31330211
0.64919294 0.35040818 0.31493905
0.34985133 0.58156144 0.60031213
0.28160100 0.52299931 0.51734962
0.43459567 0.59725838 0.50819449
0.43467115 0.61369111 0.32617223
0.53745745 0.61445778 0.38123109
0.58843860 0.51425636 0.31967380
0.57030701 0.74449525 0.37429343
0.65298423 0.77901039 0.31600096
0.21164987 0.44946519 0.59282533
0.20610339 0.40315024 0.40733934
0.13874111 0.48021428 0.72039921
0.59457319 0.37575143 0.28961170
0.69022492 0.39660042 0.26383722
0.52703392 0.27628872 0.22631481
0.35000511 0.51571535 0.36135200
0.34440486 0.59978562 0.39664977
0.37974233 0.59997335 0.59075224
0.34692100 0.40103547 0.50971711
0.33991429 0.42579716 0.62273590
0.39198785 0.43838214 0.56902689
0.48896518 0.49163752 0.39151226
0.44329322 0.45772703 0.33162355
0.44672028 0.44644430 0.44916248
0.46535790 0.61181963 0.51435627
0.46668261 0.61624374 0.31497182
0.22962002 0.57179912 0.63882322
0.20246471 0.55574152 0.48695024
0.18249648 0.36812437 0.71450440
0.22071901 0.47039371 0.76627902
0.25544246 0.34528610 0.52352023
0.17459769 0.33716250 0.54432067
0.23312233 0.41767757 0.37123455
0.17810737 0.42641262 0.38510059
0.13797703 0.52982935 0.73539551
0.11072232 0.46647700 0.68685823
0.66420610 0.62285228 0.36810171
0.63006245 0.64199111 0.27567558
0.53979616 0.66349584 0.37644434
0.63087148 0.52018591 0.50437229
0.57264663 0.51121529 0.52197719
0.59966813 0.58726922 0.55119826
0.63807372 0.79949426 0.52120463
0.67893227 0.73533222 0.51239585
0.62435114 0.71619313 0.55077165
0.55988962 0.79035237 0.37143639
0.67084783 0.81474403 0.34108091
0.53443735 0.45187043 0.21795583
0.61132921 0.46989762 0.16914926
0.57093835 0.26868515 0.37437725
0.51418113 0.35739102 0.35648734
0.65844574 0.35649516 0.41251881
0.65296845 0.27897174 0.28685666
0.70347585 0.43739944 0.29415836
0.69319005 0.39954392 0.19645026
0.50488217 0.29957586 0.18529601
0.54450254 0.24083366 0.19230443
position of ions in cartesian coordinates (Angst):
10.80070620 11.02879760 6.20538360
10.66891110 8.79222920 8.38551510
13.58634750 9.64023000 5.91970590
18.92378130 12.82367060 5.24011995
17.96240250 10.93480000 7.52447550
19.30006800 14.93459380 7.54506900
10.10315880 10.49682960 7.86602745
12.64987770 11.24560280 6.13952145
6.94133580 10.55097760 8.37817755
5.67589890 8.82404780 10.50383730
6.36514050 7.63686360 7.76614335
17.63156700 11.57314120 5.80054665
18.75437250 14.59351600 5.78729430
17.46277920 9.07638920 3.69861000
16.52973750 6.38977080 4.69953165
19.47578820 7.00816360 4.72408575
10.49553990 11.63122880 9.00468195
8.44803000 10.45998620 7.76024430
13.03787010 11.94516760 7.62291735
13.04013450 12.27382220 4.89258345
16.12372350 12.28915560 5.71846635
17.65315800 10.28512720 4.79510700
17.10921030 14.88990500 5.61440145
19.58952690 15.58020780 4.74001440
6.34949610 8.98930380 8.89237995
6.18310170 8.06300480 6.11009010
4.16223330 9.60428560 10.80598815
17.83719570 7.51502860 4.34417550
20.70674760 7.93200840 3.95755830
15.81101760 5.52577440 3.39472215
10.50015330 10.31430700 5.42028000
10.33214580 11.99571240 5.94974655
11.39226990 11.99946700 8.86128360
10.40763000 8.02070940 7.64575665
10.19742870 8.51594320 9.34103850
11.75963550 8.76764280 8.53540335
14.66895540 9.83275040 5.87268390
13.29879660 9.15454060 4.97435325
13.40160840 8.92888600 6.73743720
13.96073700 12.23639260 7.71534405
14.00047830 12.32487480 4.72457730
6.88860060 11.43598240 9.58234830
6.07394130 11.11483040 7.30425360
5.47489440 7.36248740 10.71756600
6.62157030 9.40787420 11.49418530
7.66327380 6.90572200 7.85280345
5.23793070 6.74325000 8.16481005
6.99366990 8.35355140 5.56851825
5.34322110 8.52825240 5.77650885
4.13931090 10.59658700 11.03093265
3.32166960 9.32954000 10.30287345
19.92618300 12.45704560 5.52152565
18.90187350 12.83982220 4.13513370
16.19388480 13.26991680 5.64666510
18.92614440 10.40371820 7.56558435
17.17939890 10.22430580 7.82965785
17.99004390 11.74538440 8.26797390
19.14221160 15.98988520 7.81806945
20.36796810 14.70664440 7.68593775
18.73053420 14.32386260 8.26157475
16.79668860 15.80704740 5.57154585
20.12543490 16.29488060 5.11621365
16.03312050 9.03740860 3.26933745
18.33987630 9.39795240 2.53723890
17.12815050 5.37370300 5.61565875
15.42543390 7.14782040 5.34731010
19.75337220 7.12990320 6.18778215
19.58905350 5.57943480 4.30284990
21.10427550 8.74798880 4.41237540
20.79570150 7.99087840 2.94675390
15.14646510 5.99151720 2.77944015
16.33507620 4.81667320 2.88456645
--------------------------------------------------------------------------------------------------------
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 1508452. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7974. 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 2381
Maximum index for augmentation-charges 4257 (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 : 322
total energy-change (2. order) : 0.1509741E+04 (-0.4352067E+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 = 15585.10412459
-Hartree energ DENC = -21103.46298477
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.84285399
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.00185396
eigenvalues EBANDS = -1041.59153108
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1509.74056096 eV
energy without entropy = 1509.74241492 energy(sigma->0) = 1509.74117894
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 428
total energy-change (2. order) :-0.1255436E+04 (-0.1178389E+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 = 15585.10412459
-Hartree energ DENC = -21103.46298477
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.84285399
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03557801
eigenvalues EBANDS = -2297.06479200
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 254.30473201 eV
energy without entropy = 254.26915400 energy(sigma->0) = 254.29287267
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) :-0.6086932E+03 (-0.6046609E+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 = 15585.10412459
-Hartree energ DENC = -21103.46298477
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.84285399
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01917844
eigenvalues EBANDS = -2905.74159022
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -354.38846578 eV
energy without entropy = -354.40764422 energy(sigma->0) = -354.39485859
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.7880288E+02 (-0.7847422E+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 = 15585.10412459
-Hartree energ DENC = -21103.46298477
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.84285399
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03349384
eigenvalues EBANDS = -2984.55878377
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.19134393 eV
energy without entropy = -433.22483777 energy(sigma->0) = -433.20250855
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) :-0.1861358E+01 (-0.1858226E+01)
number of electron 183.9999932 magnetization
augmentation part 8.2868855 magnetization
Broyden mixing:
rms(total) = 0.42599E+01 rms(broyden)= 0.42573E+01
rms(prec ) = 0.44194E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15585.10412459
-Hartree energ DENC = -21103.46298477
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.84285399
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03373634
eigenvalues EBANDS = -2986.42038451
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.05270217 eV
energy without entropy = -435.08643851 energy(sigma->0) = -435.06394761
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.4585389E+02 (-0.1489128E+02)
number of electron 183.9999949 magnetization
augmentation part 6.4033685 magnetization
Broyden mixing:
rms(total) = 0.20812E+01 rms(broyden)= 0.20805E+01
rms(prec ) = 0.21188E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1518
1.1518
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15585.10412459
-Hartree energ DENC = -21529.33762544
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.15235865
PAW double counting = 10126.92465738 -9981.42975840
entropy T*S EENTRO = 0.04260943
eigenvalues EBANDS = -2534.89688402
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.19881222 eV
energy without entropy = -389.24142165 energy(sigma->0) = -389.21301536
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.3454272E+01 (-0.1251272E+01)
number of electron 183.9999951 magnetization
augmentation part 6.1081171 magnetization
Broyden mixing:
rms(total) = 0.10369E+01 rms(broyden)= 0.10367E+01
rms(prec ) = 0.10616E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2903
1.2903 1.2903
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15585.10412459
-Hartree energ DENC = -21669.36607205
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.35793226
PAW double counting = 15047.62495070 -14902.86174635
entropy T*S EENTRO = 0.04636818
eigenvalues EBANDS = -2398.89180361
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.74454068 eV
energy without entropy = -385.79090886 energy(sigma->0) = -385.75999674
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1414887E+01 (-0.2029729E+00)
number of electron 183.9999951 magnetization
augmentation part 6.2048798 magnetization
Broyden mixing:
rms(total) = 0.42204E+00 rms(broyden)= 0.42199E+00
rms(prec ) = 0.44059E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4872
2.3015 1.0801 1.0801
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15585.10412459
-Hartree energ DENC = -21740.32303030
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.31689000
PAW double counting = 17258.19953386 -17113.65566616
entropy T*S EENTRO = 0.03368549
eigenvalues EBANDS = -2330.24689713
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.32965405 eV
energy without entropy = -384.36333954 energy(sigma->0) = -384.34088255
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.5544170E+00 (-0.8258273E-01)
number of electron 183.9999952 magnetization
augmentation part 6.1749345 magnetization
Broyden mixing:
rms(total) = 0.13226E+00 rms(broyden)= 0.13193E+00
rms(prec ) = 0.15172E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3013
2.3192 1.0668 1.0668 0.7524
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15585.10412459
-Hartree energ DENC = -21824.11958886
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.60577609
PAW double counting = 18960.12993581 -18815.89914721
entropy T*S EENTRO = 0.04452682
eigenvalues EBANDS = -2249.88256993
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.77523710 eV
energy without entropy = -383.81976392 energy(sigma->0) = -383.79007937
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 380
total energy-change (2. order) : 0.4251995E-01 (-0.5409013E-01)
number of electron 183.9999951 magnetization
augmentation part 6.1652942 magnetization
Broyden mixing:
rms(total) = 0.81552E-01 rms(broyden)= 0.81262E-01
rms(prec ) = 0.97919E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2394
2.2735 1.3559 1.0169 1.0169 0.5339
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15585.10412459
-Hartree energ DENC = -21838.06400620
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.97071461
PAW double counting = 19007.92661106 -18863.66801187
entropy T*S EENTRO = 0.03541459
eigenvalues EBANDS = -2236.27926953
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.73271715 eV
energy without entropy = -383.76813174 energy(sigma->0) = -383.74452201
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.2897658E-01 (-0.2688181E-02)
number of electron 183.9999952 magnetization
augmentation part 6.1644657 magnetization
Broyden mixing:
rms(total) = 0.66337E-01 rms(broyden)= 0.66272E-01
rms(prec ) = 0.81456E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2680
2.0148 2.0148 1.0738 1.0738 0.7154 0.7154
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15585.10412459
-Hartree energ DENC = -21851.94636679
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.21614099
PAW double counting = 19001.98976235 -18857.67317613
entropy T*S EENTRO = 0.04174509
eigenvalues EBANDS = -2222.67767626
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.70374057 eV
energy without entropy = -383.74548565 energy(sigma->0) = -383.71765560
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) : 0.2184194E-01 (-0.1423482E-01)
number of electron 183.9999951 magnetization
augmentation part 6.1604781 magnetization
Broyden mixing:
rms(total) = 0.83653E-01 rms(broyden)= 0.83401E-01
rms(prec ) = 0.97973E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2084
2.1392 2.1392 1.1300 1.1300 0.9782 0.6258 0.3161
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15585.10412459
-Hartree energ DENC = -21870.87249588
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.55423900
PAW double counting = 18986.95952844 -18842.58988901
entropy T*S EENTRO = 0.04304231
eigenvalues EBANDS = -2204.12215367
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.68189862 eV
energy without entropy = -383.72494093 energy(sigma->0) = -383.69624606
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) : 0.5859745E-02 (-0.2029476E-01)
number of electron 183.9999952 magnetization
augmentation part 6.1606338 magnetization
Broyden mixing:
rms(total) = 0.86976E-01 rms(broyden)= 0.86709E-01
rms(prec ) = 0.97125E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1989
2.4565 2.4565 1.1347 1.1347 0.9800 0.5845 0.5845 0.2599
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15585.10412459
-Hartree energ DENC = -21880.13469514
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.71930127
PAW double counting = 18985.04037100 -18840.65044383
entropy T*S EENTRO = 0.04248464
eigenvalues EBANDS = -2195.03888700
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.67603888 eV
energy without entropy = -383.71852351 energy(sigma->0) = -383.69020042
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 356
total energy-change (2. order) : 0.1045635E-01 (-0.1126735E-01)
number of electron 183.9999952 magnetization
augmentation part 6.1606326 magnetization
Broyden mixing:
rms(total) = 0.40636E-01 rms(broyden)= 0.40100E-01
rms(prec ) = 0.48449E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1808
2.5807 2.5807 1.0908 1.0908 0.9650 0.9650 0.5285 0.5285 0.2968
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15585.10412459
-Hartree energ DENC = -21890.41695101
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.86278530
PAW double counting = 18970.29557960 -18825.87453428
entropy T*S EENTRO = 0.04379828
eigenvalues EBANDS = -2184.92209061
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.66558253 eV
energy without entropy = -383.70938081 energy(sigma->0) = -383.68018195
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.2713314E-02 (-0.1824971E-02)
number of electron 183.9999952 magnetization
augmentation part 6.1586789 magnetization
Broyden mixing:
rms(total) = 0.20244E-01 rms(broyden)= 0.20161E-01
rms(prec ) = 0.27903E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2731
3.4071 2.5273 1.1706 1.1706 1.0397 1.0397 1.0556 0.5128 0.5128 0.2945
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15585.10412459
-Hartree energ DENC = -21898.07274374
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.96967761
PAW double counting = 18963.00927218 -18818.58055808
entropy T*S EENTRO = 0.04105962
eigenvalues EBANDS = -2177.38083363
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.66829584 eV
energy without entropy = -383.70935546 energy(sigma->0) = -383.68198238
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.8448488E-02 (-0.1169535E-02)
number of electron 183.9999952 magnetization
augmentation part 6.1578987 magnetization
Broyden mixing:
rms(total) = 0.14963E-01 rms(broyden)= 0.14899E-01
rms(prec ) = 0.19441E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2606
3.5380 2.4992 1.3472 1.3472 1.0299 1.0299 0.8845 0.8845 0.5064 0.5064
0.2934
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15585.10412459
-Hartree energ DENC = -21911.61251602
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11826444
PAW double counting = 18940.81948375 -18796.37192714
entropy T*S EENTRO = 0.04116360
eigenvalues EBANDS = -2164.01704314
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.67674433 eV
energy without entropy = -383.71790792 energy(sigma->0) = -383.69046553
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.8540758E-02 (-0.4751675E-03)
number of electron 183.9999952 magnetization
augmentation part 6.1565561 magnetization
Broyden mixing:
rms(total) = 0.10565E-01 rms(broyden)= 0.10555E-01
rms(prec ) = 0.14041E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2879
3.9065 2.4493 1.7795 1.0396 1.0396 1.1576 1.1576 1.0058 0.5173 0.5173
0.5905 0.2938
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15585.10412459
-Hartree energ DENC = -21916.23466108
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15423454
PAW double counting = 18938.79807090 -18794.35345778
entropy T*S EENTRO = 0.04105827
eigenvalues EBANDS = -2159.43636013
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.68528509 eV
energy without entropy = -383.72634336 energy(sigma->0) = -383.69897118
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.1100602E-01 (-0.4088603E-03)
number of electron 183.9999952 magnetization
augmentation part 6.1566614 magnetization
Broyden mixing:
rms(total) = 0.16274E-01 rms(broyden)= 0.16223E-01
rms(prec ) = 0.18468E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3975
4.9614 2.4783 2.4783 1.1359 1.1359 1.1186 1.1186 0.9596 0.7330 0.7330
0.5108 0.5108 0.2938
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15585.10412459
-Hartree energ DENC = -21921.78495686
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18075619
PAW double counting = 18934.11321288 -18789.66627188
entropy T*S EENTRO = 0.04111013
eigenvalues EBANDS = -2153.92597176
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.69629110 eV
energy without entropy = -383.73740123 energy(sigma->0) = -383.70999448
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.7859238E-02 (-0.2905723E-03)
number of electron 183.9999952 magnetization
augmentation part 6.1567031 magnetization
Broyden mixing:
rms(total) = 0.59921E-02 rms(broyden)= 0.59510E-02
rms(prec ) = 0.71762E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4637
5.8222 2.7193 2.4451 1.3330 1.1583 1.1583 1.0236 1.0236 0.8614 0.8614
0.7695 0.5110 0.5110 0.2938
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15585.10412459
-Hartree energ DENC = -21925.97239326
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19431778
PAW double counting = 18931.03785547 -18786.58961303
entropy T*S EENTRO = 0.04126131
eigenvalues EBANDS = -2149.76140881
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.70415034 eV
energy without entropy = -383.74541165 energy(sigma->0) = -383.71790411
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.6409019E-02 (-0.9520608E-04)
number of electron 183.9999952 magnetization
augmentation part 6.1569074 magnetization
Broyden mixing:
rms(total) = 0.34352E-02 rms(broyden)= 0.34061E-02
rms(prec ) = 0.41501E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4948
6.2833 2.9903 2.4407 1.4620 1.1984 1.1984 1.0316 1.0316 0.9211 0.9211
0.8141 0.8141 0.5110 0.5110 0.2938
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15585.10412459
-Hartree energ DENC = -21927.53664958
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18805659
PAW double counting = 18931.06288652 -18786.61346909
entropy T*S EENTRO = 0.04120235
eigenvalues EBANDS = -2148.19841635
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.71055936 eV
energy without entropy = -383.75176172 energy(sigma->0) = -383.72429348
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.4440185E-02 (-0.2248726E-04)
number of electron 183.9999952 magnetization
augmentation part 6.1565409 magnetization
Broyden mixing:
rms(total) = 0.19517E-02 rms(broyden)= 0.19495E-02
rms(prec ) = 0.25130E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5411
6.9465 3.2249 2.3843 1.8926 1.2394 1.2394 0.9885 0.9885 0.9857 0.9857
0.8548 0.8060 0.8060 0.5111 0.5111 0.2938
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15585.10412459
-Hartree energ DENC = -21928.19448333
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18392383
PAW double counting = 18934.87805262 -18790.42886973
entropy T*S EENTRO = 0.04118481
eigenvalues EBANDS = -2147.54063795
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.71499955 eV
energy without entropy = -383.75618436 energy(sigma->0) = -383.72872782
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.3144086E-02 (-0.1306644E-04)
number of electron 183.9999952 magnetization
augmentation part 6.1565069 magnetization
Broyden mixing:
rms(total) = 0.14444E-02 rms(broyden)= 0.14437E-02
rms(prec ) = 0.18254E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6505
7.6986 3.8789 2.4696 2.4696 1.3390 1.1990 1.1990 0.9881 0.9881 0.9909
0.9909 0.8570 0.8369 0.8369 0.5111 0.5111 0.2938
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15585.10412459
-Hartree energ DENC = -21928.60524837
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17856374
PAW double counting = 18936.75084296 -18792.30069824
entropy T*S EENTRO = 0.04116943
eigenvalues EBANDS = -2147.12860334
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.71814363 eV
energy without entropy = -383.75931306 energy(sigma->0) = -383.73186678
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 284
total energy-change (2. order) :-0.2875117E-02 (-0.2295569E-04)
number of electron 183.9999952 magnetization
augmentation part 6.1564804 magnetization
Broyden mixing:
rms(total) = 0.97208E-03 rms(broyden)= 0.96641E-03
rms(prec ) = 0.11427E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6683
7.9550 4.2879 2.5329 2.5329 1.3522 1.3522 1.3133 1.0015 1.0015 0.9446
0.9446 0.9641 0.9641 0.7833 0.7833 0.5111 0.5111 0.2938
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15585.10412459
-Hartree energ DENC = -21928.79696563
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17254457
PAW double counting = 18938.23381427 -18793.78309867
entropy T*S EENTRO = 0.04107330
eigenvalues EBANDS = -2146.93421678
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.72101875 eV
energy without entropy = -383.76209205 energy(sigma->0) = -383.73470985
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) :-0.6658404E-03 (-0.3502452E-05)
number of electron 183.9999952 magnetization
augmentation part 6.1564091 magnetization
Broyden mixing:
rms(total) = 0.56548E-03 rms(broyden)= 0.56396E-03
rms(prec ) = 0.68281E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6843
8.1563 4.5323 2.5934 2.5934 1.6081 1.6081 1.0450 1.0450 1.0028 1.0028
1.0741 1.0741 0.5111 0.5111 0.9010 0.8165 0.8165 0.8169 0.2938
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15585.10412459
-Hartree energ DENC = -21928.84045816
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17206297
PAW double counting = 18938.07032830 -18793.61971212
entropy T*S EENTRO = 0.04108029
eigenvalues EBANDS = -2146.89081606
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.72168459 eV
energy without entropy = -383.76276488 energy(sigma->0) = -383.73537802
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3947197E-03 (-0.1513337E-05)
number of electron 183.9999952 magnetization
augmentation part 6.1563958 magnetization
Broyden mixing:
rms(total) = 0.50383E-03 rms(broyden)= 0.50362E-03
rms(prec ) = 0.59284E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7198
8.3365 5.1570 2.6641 2.6641 1.9828 1.4317 1.1842 1.1842 0.9959 0.9959
1.1809 0.9579 0.9579 0.2938 0.5111 0.5111 0.8242 0.8242 0.8898 0.8483
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15585.10412459
-Hartree energ DENC = -21928.84189345
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17108409
PAW double counting = 18937.24160398 -18792.79097191
entropy T*S EENTRO = 0.04105491
eigenvalues EBANDS = -2146.88878712
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.72207931 eV
energy without entropy = -383.76313422 energy(sigma->0) = -383.73576428
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2097629E-03 (-0.8241128E-06)
number of electron 183.9999952 magnetization
augmentation part 6.1563931 magnetization
Broyden mixing:
rms(total) = 0.30607E-03 rms(broyden)= 0.30529E-03
rms(prec ) = 0.35161E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7205
8.4543 5.3282 2.8334 2.6700 2.1973 1.1160 1.1160 1.2223 1.2223 1.1691
1.1691 0.9641 0.9641 0.2938 0.5111 0.5111 1.0702 0.8517 0.8517 0.8074
0.8074
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15585.10412459
-Hartree energ DENC = -21928.84460301
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17093269
PAW double counting = 18937.00825563 -18792.55769833
entropy T*S EENTRO = 0.04105573
eigenvalues EBANDS = -2146.88606198
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.72228907 eV
energy without entropy = -383.76334481 energy(sigma->0) = -383.73597432
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.9083664E-04 (-0.3489249E-06)
number of electron 183.9999952 magnetization
augmentation part 6.1564141 magnetization
Broyden mixing:
rms(total) = 0.30530E-03 rms(broyden)= 0.30484E-03
rms(prec ) = 0.34407E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7616
8.5213 5.7165 3.1550 2.5614 2.1233 2.1233 1.2376 1.2376 1.2145 1.2145
1.0023 1.0023 0.2938 0.5111 0.5111 0.9764 0.9764 1.0258 0.8211 0.8211
0.8832 0.8261
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15585.10412459
-Hartree energ DENC = -21928.85331014
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17082038
PAW double counting = 18936.74649152 -18792.29591897
entropy T*S EENTRO = 0.04104276
eigenvalues EBANDS = -2146.87733565
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.72237991 eV
energy without entropy = -383.76342267 energy(sigma->0) = -383.73606083
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.7536744E-04 (-0.4314777E-06)
number of electron 183.9999952 magnetization
augmentation part 6.1564373 magnetization
Broyden mixing:
rms(total) = 0.22034E-03 rms(broyden)= 0.21961E-03
rms(prec ) = 0.23807E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7536
8.6597 5.9374 3.4236 2.4936 2.4936 2.0285 1.1619 1.1619 0.2938 0.5111
0.5111 1.2598 1.0242 1.0242 0.9844 0.9844 1.0578 1.0578 1.0574 0.8097
0.8097 0.7939 0.7939
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15585.10412459
-Hartree energ DENC = -21928.85913219
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17064120
PAW double counting = 18936.76420566 -18792.31359315
entropy T*S EENTRO = 0.04105160
eigenvalues EBANDS = -2146.87145858
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.72245528 eV
energy without entropy = -383.76350687 energy(sigma->0) = -383.73613914
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.1743949E-04 (-0.1073178E-06)
number of electron 183.9999952 magnetization
augmentation part 6.1564360 magnetization
Broyden mixing:
rms(total) = 0.18501E-03 rms(broyden)= 0.18488E-03
rms(prec ) = 0.19925E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7597
8.6701 6.0869 3.6318 2.5362 2.5362 1.7960 1.3479 1.3479 1.4349 0.2938
0.5111 0.5111 0.9956 0.9956 1.1191 1.1191 1.1765 0.9902 0.9902 0.8903
0.8903 0.8004 0.8004 0.7611
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15585.10412459
-Hartree energ DENC = -21928.86431698
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17076560
PAW double counting = 18936.78810604 -18792.33751589
entropy T*S EENTRO = 0.04105083
eigenvalues EBANDS = -2146.86639251
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.72247272 eV
energy without entropy = -383.76352355 energy(sigma->0) = -383.73615633
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 196
total energy-change (2. order) :-0.1459041E-04 (-0.1098388E-06)
number of electron 183.9999952 magnetization
augmentation part 6.1564174 magnetization
Broyden mixing:
rms(total) = 0.11475E-03 rms(broyden)= 0.11462E-03
rms(prec ) = 0.12683E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7831
8.7285 6.4209 4.0808 2.5840 2.4037 2.3040 1.2542 1.2542 1.4873 1.3739
0.2938 0.5111 0.5111 1.0050 1.0050 1.1514 1.1514 0.9726 0.9726 0.8975
0.8975 0.8936 0.8143 0.8143 0.7958
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15585.10412459
-Hartree energ DENC = -21928.86594602
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17090737
PAW double counting = 18936.83811724 -18792.38756133
entropy T*S EENTRO = 0.04104736
eigenvalues EBANDS = -2146.86488211
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.72248731 eV
energy without entropy = -383.76353466 energy(sigma->0) = -383.73616976
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.1196754E-04 (-0.4870535E-07)
number of electron 183.9999952 magnetization
augmentation part 6.1564128 magnetization
Broyden mixing:
rms(total) = 0.99538E-04 rms(broyden)= 0.99423E-04
rms(prec ) = 0.10745E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7878
8.8261 6.6792 4.3250 2.6288 2.6288 2.2110 1.8665 1.2071 1.2071 0.2938
0.5111 0.5111 1.2563 1.0103 1.0103 1.0262 1.0262 1.0384 1.0384 1.0448
0.9405 0.9405 0.8054 0.8054 0.8218 0.8218
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15585.10412459
-Hartree energ DENC = -21928.86951637
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17093768
PAW double counting = 18936.90650191 -18792.45594100
entropy T*S EENTRO = 0.04104179
eigenvalues EBANDS = -2146.86135348
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.72249927 eV
energy without entropy = -383.76354107 energy(sigma->0) = -383.73617987
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.4614489E-05 (-0.1919331E-07)
number of electron 183.9999952 magnetization
augmentation part 6.1564128 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15585.10412459
-Hartree energ DENC = -21928.87041587
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17095805
PAW double counting = 18936.93256538 -18792.48200796
entropy T*S EENTRO = 0.04103879
eigenvalues EBANDS = -2146.86047247
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.72250389 eV
energy without entropy = -383.76354268 energy(sigma->0) = -383.73618348
--------------------------------------------------------------------------------------------------------
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 -57.2793 2 -57.2977 3 -57.3969 4 -57.9570 5 -57.8639
6 -58.2775 7 -92.9498 8 -92.9826 9 -93.1296 10 -92.9467
11 -92.9185 12 -93.5708 13 -93.8508 14 -93.4033 15 -93.0102
16 -93.1454 17 -79.2557 18 -79.7228 19 -79.9310 20 -79.5425
21 -80.0443 22 -80.1251 23 -80.8057 24 -80.5330 25 -72.0967
26 -72.3085 27 -72.4633 28 -72.1656 29 -72.6553 30 -72.3459
31 -41.3788 32 -41.2952 33 -43.3355 34 -41.1141 35 -41.0749
36 -41.1281 37 -41.2121 38 -41.2009 39 -41.2050 40 -44.2402
41 -43.7515 42 -39.9001 43 -39.8118 44 -39.9710 45 -39.9638
46 -39.8849 47 -39.9364 48 -43.0144 49 -43.0417 50 -43.1409
51 -43.1622 52 -42.0514 53 -41.9771 54 -43.9357 55 -41.6578
56 -41.6216 57 -41.7022 58 -42.0929 59 -42.0609 60 -42.0397
61 -45.1159 62 -44.9540 63 -40.1577 64 -40.1329 65 -40.0902
66 -40.0648 67 -40.0755 68 -40.0792 69 -43.3972 70 -43.3572
71 -43.0655 72 -43.0770
E-fermi : -5.3144 XC(G=0): -1.0335 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3279 2.00000
2 -24.7984 2.00000
3 -24.5537 2.00000
4 -24.4255 2.00000
5 -24.0287 2.00000
6 -24.0027 2.00000
7 -23.8109 2.00000
8 -23.4781 2.00000
9 -20.8203 2.00000
10 -20.6308 2.00000
11 -20.5042 2.00000
12 -20.4534 2.00000
13 -19.8022 2.00000
14 -19.6566 2.00000
15 -17.5651 2.00000
16 -17.0925 2.00000
17 -16.8358 2.00000
18 -16.6899 2.00000
19 -16.3507 2.00000
20 -16.0345 2.00000
21 -14.1222 2.00000
22 -13.7253 2.00000
23 -13.5239 2.00000
24 -13.0054 2.00000
25 -12.8842 2.00000
26 -12.8736 2.00000
27 -12.7656 2.00000
28 -12.5765 2.00000
29 -12.2355 2.00000
30 -12.0346 2.00000
31 -11.7981 2.00000
32 -11.7732 2.00000
33 -11.5900 2.00000
34 -11.4933 2.00000
35 -11.4900 2.00000
36 -11.4352 2.00000
37 -10.8899 2.00000
38 -10.5189 2.00000
39 -10.4755 2.00000
40 -10.3337 2.00000
41 -10.1281 2.00000
42 -10.0073 2.00000
43 -9.8530 2.00000
44 -9.7990 2.00000
45 -9.7260 2.00000
46 -9.7254 2.00000
47 -9.6585 2.00000
48 -9.6138 2.00000
49 -9.4748 2.00000
50 -9.4520 2.00000
51 -9.3770 2.00000
52 -9.2540 2.00000
53 -9.1725 2.00000
54 -9.1087 2.00000
55 -9.0386 2.00000
56 -8.9656 2.00000
57 -8.8457 2.00000
58 -8.7858 2.00000
59 -8.7652 2.00000
60 -8.5711 2.00000
61 -8.5384 2.00000
62 -8.4929 2.00000
63 -8.3700 2.00000
64 -8.2662 2.00000
65 -8.2504 2.00000
66 -8.1842 2.00000
67 -8.0772 2.00000
68 -7.8924 2.00000
69 -7.8414 2.00000
70 -7.7159 2.00000
71 -7.5744 2.00000
72 -7.5222 2.00000
73 -7.4774 2.00000
74 -7.4220 2.00000
75 -7.4011 2.00000
76 -7.2471 2.00000
77 -7.1722 2.00000
78 -7.1522 2.00000
79 -7.0161 2.00000
80 -6.9906 2.00000
81 -6.7900 2.00000
82 -6.6166 2.00000
83 -6.5175 2.00000
84 -6.4084 2.00000
85 -6.2965 2.00000
86 -6.2456 2.00000
87 -6.1836 2.00000
88 -5.7906 2.00387
89 -5.7733 2.00552
90 -5.5182 2.05402
91 -5.5036 2.03718
92 -5.4488 1.89941
93 -1.0555 -0.00000
94 -0.6068 -0.00000
95 -0.4562 -0.00000
96 -0.3688 -0.00000
97 -0.3360 -0.00000
98 -0.2135 -0.00000
99 -0.1184 -0.00000
100 0.0932 0.00000
101 0.1348 0.00000
102 0.1520 0.00000
103 0.1960 0.00000
104 0.2859 0.00000
105 0.3379 0.00000
106 0.3788 0.00000
107 0.4236 0.00000
108 0.4515 0.00000
109 0.4845 0.00000
110 0.5168 0.00000
111 0.5471 0.00000
112 0.6029 0.00000
113 0.6241 0.00000
114 0.6455 0.00000
115 0.7234 0.00000
116 0.7379 0.00000
117 0.7471 0.00000
118 0.7830 0.00000
119 0.8160 0.00000
120 0.8763 0.00000
121 0.8990 0.00000
122 0.9274 0.00000
123 0.9505 0.00000
124 0.9731 0.00000
125 1.0002 0.00000
126 1.0273 0.00000
127 1.0535 0.00000
128 1.0768 0.00000
129 1.0926 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
10.161 13.512 0.001 -0.003 -0.001 -0.002 0.009 0.005
13.512 17.965 0.001 -0.004 -0.002 -0.003 0.012 0.006
0.001 0.001 -4.301 -0.002 0.001 8.415 0.004 -0.002
-0.003 -0.004 -0.002 -4.296 -0.002 0.004 8.407 0.003
-0.001 -0.002 0.001 -0.002 -4.294 -0.002 0.003 8.404
-0.002 -0.003 8.415 0.004 -0.002 -18.601 -0.008 0.004
0.009 0.012 0.004 8.407 0.003 -0.008 -18.585 -0.006
0.005 0.006 -0.002 0.003 8.404 0.004 -0.006 -18.580
total augmentation occupancy for first ion, spin component: 1
7.269 -3.081 0.058 -0.174 -0.110 0.008 -0.027 -0.017
-3.081 1.332 -0.042 0.140 0.083 -0.004 0.015 0.009
0.058 -0.042 1.592 -0.001 0.000 0.139 0.005 -0.003
-0.174 0.140 -0.001 1.596 -0.006 0.005 0.129 0.003
-0.110 0.083 0.000 -0.006 1.597 -0.003 0.003 0.126
0.008 -0.004 0.139 0.005 -0.003 0.012 0.001 -0.000
-0.027 0.015 0.005 0.129 0.003 0.001 0.011 0.001
-0.017 0.009 -0.003 0.003 0.126 -0.000 0.001 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 4828.39653 5209.78014 5546.91498 1998.55888 931.52355 -2157.45395
Hartree 6590.57396 7282.86571 8055.42528 1725.68988 760.27189 -1976.20242
E(xc) -723.01464 -723.75242 -724.92617 0.70061 0.40905 -0.18908
Local -13353.34260-14469.66878-15638.56738 -3697.53593 -1664.70264 4138.42026
n-local -64.99396 -63.00831 -66.60615 0.58748 0.56991 0.50658
augment 8.17652 9.80630 13.56283 -1.43067 -1.08691 -0.18031
Kinetic 2689.57280 2729.94792 2789.65294 -26.45185 -26.74059 -4.92549
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.8686537 -11.2666857 -11.7809366 0.1184076 0.2442752 -0.0244252
in kB -2.1128542 -2.0056921 -2.0972388 0.0210789 0.0434858 -0.0043482
external PRESSURE = -2.0719284 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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0.106E+02 0.129E+03 0.257E+02 -.122E+02 -.126E+03 -.251E+02 0.154E+01 -.252E+01 -.518E+00 -.124E-05 0.180E-04 0.266E-04
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0.177E+02 -.937E+02 0.986E+01 -.173E+02 0.102E+03 -.104E+02 -.355E+00 -.783E+01 0.580E+00 -.641E-06 0.497E-04 -.193E-04
-.770E+02 0.363E+02 -.382E+02 0.817E+02 -.389E+02 0.385E+02 -.468E+01 0.263E+01 -.246E+00 0.131E-04 -.236E-04 0.105E-04
0.177E+02 0.479E+02 -.560E+02 -.215E+02 -.514E+02 0.576E+02 0.382E+01 0.350E+01 -.153E+01 -.153E-04 -.263E-04 0.163E-04
-.227E+02 -.315E+02 -.763E+02 0.229E+02 0.354E+02 0.800E+02 -.129E+00 -.390E+01 -.367E+01 -.404E-05 -.901E-05 0.150E-04
-.137E+02 -.760E+02 -.407E+02 0.129E+02 0.812E+02 0.421E+02 0.761E+00 -.511E+01 -.140E+01 -.166E-04 -.172E-04 0.532E-05
-.851E+02 -.582E+01 -.328E+02 0.903E+02 0.471E+01 0.335E+02 -.521E+01 0.111E+01 -.750E+00 -.105E-04 -.225E-04 -.433E-06
0.275E+01 0.644E+01 -.701E+02 -.553E+01 -.940E+01 0.736E+02 0.277E+01 0.296E+01 -.356E+01 -.976E-05 -.125E-04 -.478E-06
0.433E+02 -.121E+03 0.787E+01 -.462E+02 0.129E+03 -.829E+01 0.288E+01 -.780E+01 0.428E+00 -.654E-05 -.252E-04 -.538E-05
-.809E+02 -.956E+02 -.180E+02 0.855E+02 0.102E+03 0.210E+02 -.468E+01 -.619E+01 -.298E+01 -.494E-04 -.779E-04 -.374E-04
0.333E+02 0.682E+01 0.466E+02 -.363E+02 -.686E+01 -.475E+02 0.296E+01 0.410E-01 0.898E+00 -.345E-06 -.238E-05 -.557E-05
-.318E+02 -.613E+01 0.639E+02 0.336E+02 0.681E+01 -.663E+02 -.182E+01 -.668E+00 0.242E+01 -.328E-05 0.133E-05 -.928E-05
-.140E+02 0.543E+02 -.348E+02 0.152E+02 -.564E+02 0.367E+02 -.117E+01 0.211E+01 -.190E+01 -.102E-04 0.267E-04 -.354E-05
0.294E+02 0.202E+02 -.221E+02 -.317E+02 -.186E+02 0.235E+02 0.233E+01 -.157E+01 -.138E+01 0.749E-05 -.114E-04 -.384E-05
-.374E+02 0.235E+02 -.495E+02 0.380E+02 -.233E+02 0.524E+02 -.564E+00 -.221E+00 -.300E+01 0.357E-06 0.194E-05 0.983E-05
-.324E+02 0.596E+02 0.877E+01 0.327E+02 -.625E+02 -.962E+01 -.265E+00 0.294E+01 0.844E+00 -.146E-04 0.343E-04 0.605E-05
-.748E+02 -.490E+02 -.252E+02 0.777E+02 0.548E+02 0.285E+02 -.291E+01 -.576E+01 -.328E+01 -.346E-05 -.252E-04 -.247E-05
-.471E+02 0.540E+01 0.874E+02 0.477E+02 -.503E+01 -.946E+02 -.688E+00 -.364E+00 0.719E+01 -.465E-05 0.119E-05 0.226E-04
0.581E+02 -.422E+01 0.622E+02 -.629E+02 0.742E+01 -.664E+02 0.476E+01 -.322E+01 0.427E+01 0.942E-04 -.340E-04 0.812E-04
-.320E+02 0.783E+02 0.510E+02 0.356E+02 -.833E+02 -.545E+02 -.362E+01 0.505E+01 0.353E+01 -.529E-04 0.114E-03 0.644E-04
-----------------------------------------------------------------------------------------------
-.103E+03 -.625E+02 0.542E+01 -.924E-13 -.156E-12 0.455E-12 0.103E+03 0.625E+02 -.545E+01 0.885E-03 0.732E-03 0.180E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.80071 11.02880 6.20538 -0.010554 0.001709 -0.009066
10.66891 8.79223 8.38552 0.024680 -0.008182 0.016793
13.58635 9.64023 5.91971 -0.001038 -0.000008 0.001322
18.92378 12.82367 5.24012 0.005566 -0.002294 -0.004756
17.96240 10.93480 7.52448 -0.006035 -0.000417 -0.009607
19.30007 14.93459 7.54507 0.002398 -0.005394 -0.003489
10.10316 10.49683 7.86603 -0.149810 -0.030151 -0.047673
12.64988 11.24560 6.13952 0.026435 -0.003724 -0.007316
6.94134 10.55098 8.37818 -0.132760 0.019117 0.049764
5.67590 8.82405 10.50384 0.004041 -0.007891 0.000100
6.36514 7.63686 7.76614 -0.010890 -0.005345 -0.009553
17.63157 11.57314 5.80055 -0.007955 0.041513 0.030547
18.75437 14.59352 5.78729 -0.000436 -0.000863 0.001317
17.46278 9.07639 3.69861 0.005180 0.010828 0.042584
16.52974 6.38977 4.69953 -0.043868 -0.065617 -0.108300
19.47579 7.00816 4.72409 -0.062773 0.005904 0.019919
10.49554 11.63123 9.00468 0.028045 0.032531 0.022743
8.44803 10.45999 7.76024 0.276073 -0.006171 -0.049536
13.03787 11.94517 7.62292 0.000406 -0.005829 0.003936
13.04013 12.27382 4.89258 0.013662 -0.014691 0.019633
16.12372 12.28916 5.71847 -0.004693 -0.002026 -0.002661
17.65316 10.28513 4.79511 -0.016884 -0.074304 -0.073876
17.10921 14.88990 5.61440 -0.000762 -0.008312 0.003964
19.58953 15.58021 4.74001 -0.010934 -0.000297 -0.002429
6.34950 8.98930 8.89238 0.007833 0.021936 -0.004345
6.18310 8.06300 6.11009 0.039434 -0.004965 0.004128
4.16223 9.60429 10.80599 0.023844 0.011389 0.009195
17.83720 7.51503 4.34418 0.063642 0.026472 0.017477
20.70675 7.93201 3.95756 0.008548 0.005534 -0.027518
15.81102 5.52577 3.39472 0.005865 -0.009317 -0.012417
10.50015 10.31431 5.42028 0.007082 -0.002426 0.006685
10.33215 11.99571 5.94975 0.005872 -0.002604 0.002512
11.39227 11.99947 8.86128 -0.010489 -0.006096 0.004678
10.40763 8.02071 7.64576 -0.003815 -0.001837 -0.008810
10.19743 8.51594 9.34104 -0.003441 -0.000545 0.000326
11.75964 8.76764 8.53540 -0.022167 -0.001049 -0.001884
14.66896 9.83275 5.87268 -0.010602 -0.012368 0.009106
13.29880 9.15454 4.97435 0.003390 -0.005270 0.012662
13.40161 8.92889 6.73744 -0.002277 -0.002324 0.001175
13.96074 12.23639 7.71534 0.000863 -0.009136 0.002933
14.00048 12.32487 4.72458 -0.003174 -0.018019 0.009487
6.88860 11.43598 9.58235 0.004016 -0.001224 -0.004416
6.07394 11.11483 7.30425 -0.003298 -0.002247 0.002640
5.47489 7.36249 10.71757 0.006707 -0.000461 0.001414
6.62157 9.40787 11.49419 0.010015 0.006122 0.004282
7.66327 6.90572 7.85280 0.006072 -0.002404 -0.001355
5.23793 6.74325 8.16481 -0.003165 0.007420 -0.000703
6.99367 8.35355 5.56852 -0.014232 -0.001404 0.009750
5.34322 8.52825 5.77651 -0.019700 0.019409 -0.009490
4.13931 10.59659 11.03093 0.003027 -0.006395 -0.002480
3.32167 9.32954 10.30287 -0.008563 -0.005235 -0.005064
19.92618 12.45705 5.52153 -0.009295 0.000929 -0.001136
18.90187 12.83982 4.13513 -0.006042 -0.000310 0.004661
16.19388 13.26992 5.64667 0.011373 0.021442 0.003050
18.92614 10.40372 7.56558 -0.011130 0.002616 0.004104
17.17940 10.22431 7.82966 -0.008810 0.000789 0.003013
17.99004 11.74538 8.26797 -0.007946 0.011290 0.004893
19.14221 15.98989 7.81807 -0.000454 0.005198 0.000539
20.36797 14.70664 7.68594 -0.003546 -0.001274 -0.002321
18.73053 14.32386 8.26157 -0.001543 -0.002696 0.001046
16.79669 15.80705 5.57155 -0.007396 0.008696 0.000327
20.12543 16.29488 5.11621 -0.002661 0.000542 0.000223
16.03312 9.03741 3.26934 -0.002949 0.003753 -0.006400
18.33988 9.39795 2.53724 0.001429 0.008799 -0.004118
17.12815 5.37370 5.61566 0.005822 0.005005 0.010728
15.42543 7.14782 5.34731 -0.004519 0.006117 0.011383
19.75337 7.12990 6.18778 0.000717 0.003277 -0.011456
19.58905 5.57943 4.30285 0.009582 0.006453 -0.001347
21.10428 8.74799 4.41238 0.012061 0.011233 0.002632
20.79570 7.99088 2.94675 -0.000230 0.004390 0.008505
15.14647 5.99152 2.77944 0.031022 -0.018262 0.031951
16.33508 4.81667 2.88457 -0.023864 0.048971 0.035394
-----------------------------------------------------------------------------------
total drift: -0.030288 -0.012201 -0.024122
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.7225038884 eV
energy without entropy= -383.7635426766 energy(sigma->0) = -383.73618348
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.671 1.494 0.013 2.178
2 0.672 1.504 0.017 2.194
3 0.672 1.505 0.017 2.194
4 0.671 1.493 0.013 2.177
5 0.672 1.505 0.017 2.194
6 0.671 1.504 0.017 2.193
7 0.667 0.956 0.331 1.953
8 0.673 0.960 0.316 1.949
9 0.673 0.967 0.277 1.918
10 0.679 0.982 0.236 1.896
11 0.679 0.981 0.237 1.897
12 0.664 0.957 0.335 1.956
13 0.672 0.959 0.317 1.948
14 0.671 0.965 0.277 1.913
15 0.678 0.982 0.237 1.897
16 0.679 0.978 0.239 1.896
17 1.245 2.947 0.011 4.202
18 1.233 2.979 0.004 4.217
19 1.244 2.945 0.010 4.198
20 1.246 2.940 0.011 4.197
21 1.243 2.945 0.010 4.199
22 1.230 2.990 0.004 4.224
23 1.241 2.955 0.010 4.205
24 1.245 2.944 0.010 4.200
25 0.976 2.188 0.006 3.170
26 0.961 2.240 0.014 3.216
27 0.965 2.231 0.014 3.209
28 0.974 2.197 0.006 3.177
29 0.959 2.244 0.014 3.217
30 0.962 2.236 0.014 3.212
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.149 0.006 0.000 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.164
38 0.161 0.002 0.000 0.164
39 0.162 0.002 0.000 0.164
40 0.154 0.006 0.000 0.160
41 0.152 0.006 0.000 0.158
42 0.152 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.152 0.001 0.000 0.152
45 0.151 0.001 0.000 0.152
46 0.152 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 0.160
54 0.146 0.006 0.000 0.153
55 0.161 0.002 0.000 0.164
56 0.161 0.002 0.000 0.163
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.163
59 0.161 0.002 0.000 0.164
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 0.153
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 0.152
68 0.152 0.001 0.000 0.153
69 0.161 0.004 0.000 0.165
70 0.161 0.004 0.000 0.165
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.08 55.78 3.04 91.90
total amount of memory used by VASP MPI-rank0 1508452. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7974. 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): 318.725
User time (sec): 313.362
System time (sec): 5.363
Elapsed time (sec): 319.275
Maximum memory used (kb): 2918680.
Average memory used (kb): N/A
Minor page faults: 240310
Major page faults: 0
Voluntary context switches: 5571