./iterations/neb0_image02_iter5_OUTCAR.out output for 3: 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
running
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 2024.09.28 23:17:48
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 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
NPAR = 3
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 0.205 0.529 0.310- 31 1.10 32 1.10 8 1.86 7 1.89
2 0.257 0.399 0.261- 34 1.10 36 1.10 35 1.10 7 1.87
3 0.127 0.457 0.211- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.655 0.637 0.503- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.559 0.579 0.504- 55 1.10 56 1.10 57 1.10 12 1.87
6 0.605 0.774 0.503- 58 1.10 60 1.10 59 1.10 13 1.87
7 0.259 0.492 0.268- 17 1.65 18 1.65 2 1.87 1 1.89
8 0.158 0.537 0.229- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.350 0.541 0.344- 42 1.49 43 1.49 18 1.65 25 1.75
10 0.440 0.476 0.345- 45 1.49 44 1.50 27 1.73 25 1.74
11 0.365 0.424 0.469- 47 1.49 46 1.49 26 1.73 25 1.76
12 0.616 0.573 0.455- 22 1.65 21 1.65 5 1.87 4 1.88
13 0.653 0.724 0.458- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.646 0.421 0.451- 64 1.49 63 1.50 22 1.64 28 1.74
15 0.581 0.319 0.381- 66 1.49 65 1.49 30 1.73 28 1.76
16 0.576 0.365 0.576- 68 1.49 67 1.49 29 1.72 28 1.76
17 0.272 0.525 0.170- 33 0.98 7 1.65
18 0.299 0.512 0.339- 9 1.65 7 1.65
19 0.183 0.563 0.135- 40 0.97 8 1.68
20 0.123 0.598 0.256- 41 0.97 8 1.67
21 0.613 0.582 0.345- 54 0.98 12 1.65
22 0.635 0.499 0.479- 14 1.64 12 1.65
23 0.648 0.713 0.348- 61 0.97 13 1.68
24 0.700 0.765 0.474- 62 0.97 13 1.67
25 0.385 0.478 0.386- 10 1.74 9 1.75 11 1.76
26 0.336 0.462 0.554- 49 1.02 48 1.02 11 1.73
27 0.462 0.556 0.351- 50 1.02 51 1.02 10 1.73
28 0.601 0.368 0.470- 14 1.74 15 1.76 16 1.76
29 0.611 0.384 0.663- 69 1.02 70 1.02 16 1.72
30 0.616 0.257 0.344- 72 1.02 71 1.02 15 1.73
31 0.193 0.500 0.368- 1 1.10
32 0.213 0.580 0.334- 1 1.10
33 0.246 0.545 0.140- 17 0.98
34 0.252 0.376 0.327- 2 1.10
35 0.289 0.380 0.234- 2 1.10
36 0.230 0.381 0.216- 2 1.10
37 0.100 0.464 0.161- 3 1.10
38 0.111 0.440 0.273- 3 1.10
39 0.149 0.418 0.187- 3 1.10
40 0.164 0.586 0.091- 19 0.97
41 0.095 0.586 0.282- 20 0.97
42 0.367 0.561 0.254- 9 1.49
43 0.349 0.600 0.405- 9 1.49
44 0.464 0.424 0.397- 10 1.50
45 0.442 0.459 0.248- 10 1.49
46 0.333 0.375 0.428- 11 1.49
47 0.404 0.390 0.508- 11 1.49
48 0.304 0.478 0.543- 26 1.02
49 0.352 0.492 0.598- 26 1.02
50 0.484 0.571 0.305- 27 1.02
51 0.467 0.578 0.411- 27 1.02
52 0.651 0.639 0.576- 4 1.10
53 0.689 0.618 0.490- 4 1.10
54 0.626 0.624 0.323- 21 0.98
55 0.559 0.569 0.576- 5 1.10
56 0.536 0.542 0.472- 5 1.10
57 0.544 0.629 0.493- 5 1.10
58 0.604 0.825 0.473- 6 1.10
59 0.607 0.780 0.576- 6 1.10
60 0.573 0.750 0.488- 6 1.10
61 0.656 0.750 0.310- 23 0.97
62 0.701 0.800 0.518- 24 0.97
63 0.657 0.416 0.355- 14 1.50
64 0.685 0.400 0.506- 14 1.49
65 0.539 0.287 0.414- 15 1.49
66 0.573 0.362 0.301- 15 1.49
67 0.539 0.415 0.582- 16 1.49
68 0.559 0.296 0.588- 16 1.49
69 0.618 0.433 0.678- 29 1.02
70 0.638 0.355 0.676- 29 1.02
71 0.641 0.268 0.299- 30 1.02
72 0.626 0.219 0.385- 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)
0.205084980 0.528709460 0.309851060
0.257050520 0.398562140 0.260995540
0.126853430 0.457484450 0.211095150
0.655101870 0.637080230 0.502821350
0.558514750 0.579399880 0.504029760
0.605165990 0.774221320 0.502714430
0.259008760 0.491741920 0.268035060
0.158376530 0.537220410 0.228867070
0.350494450 0.540953420 0.344077040
0.439660050 0.476461960 0.344829170
0.364863250 0.423820890 0.468522480
0.615613550 0.573257110 0.454938000
0.652758750 0.723762260 0.458035840
0.645908350 0.420650890 0.451299150
0.581054850 0.319227870 0.380893570
0.575923890 0.365141170 0.575773580
0.271641530 0.524909490 0.170259070
0.299005010 0.511989550 0.339007460
0.182881160 0.563001560 0.134565190
0.123041510 0.598380180 0.255740270
0.613323330 0.581541610 0.345291140
0.635313290 0.498519670 0.479196680
0.648413740 0.712998730 0.347504990
0.700354050 0.765109320 0.473643430
0.385238230 0.478015760 0.385690190
0.335725020 0.461632670 0.553917400
0.461631700 0.556152140 0.351004140
0.600595890 0.368477350 0.469501390
0.611146660 0.383930940 0.662894980
0.616062060 0.256556800 0.343647420
0.193480970 0.500103250 0.368325370
0.212920690 0.579535840 0.334028070
0.246087590 0.544934450 0.139500500
0.251904690 0.375583550 0.326849520
0.288783850 0.379536940 0.234212590
0.230287920 0.381441780 0.216298710
0.100338410 0.463667960 0.161044810
0.111322300 0.439732340 0.273280980
0.149270710 0.417688120 0.187473160
0.164410170 0.586121120 0.091355990
0.094672180 0.586004280 0.281824290
0.366870180 0.560893100 0.254187120
0.349348780 0.599764720 0.405125930
0.463675830 0.424054030 0.397458940
0.441772570 0.459145960 0.248079720
0.333361670 0.374653200 0.428242470
0.404308550 0.389573000 0.507808440
0.304099910 0.478109020 0.542975870
0.351728490 0.492008510 0.597912820
0.484498610 0.571123260 0.305047340
0.467462980 0.578350320 0.410964850
0.650970020 0.638650940 0.575930530
0.689162680 0.618314530 0.490393840
0.625646390 0.623923100 0.323454700
0.558680090 0.569456470 0.576113370
0.536461660 0.542466140 0.472205280
0.544086800 0.629383280 0.493140370
0.604411120 0.824633680 0.473321400
0.607221280 0.779726840 0.575650900
0.573094790 0.750038250 0.487505520
0.656471480 0.750395630 0.309564320
0.700709410 0.800153330 0.518269710
0.657469180 0.415588830 0.354562940
0.685110590 0.400266850 0.506110430
0.539267920 0.287247340 0.413786640
0.572872100 0.362114790 0.301326870
0.538736020 0.414547050 0.582130750
0.558719300 0.295734740 0.587642310
0.617708680 0.432511830 0.677828930
0.638152230 0.354800990 0.675983770
0.640691190 0.267618260 0.299381020
0.625620760 0.218794180 0.384865070
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)
0.20508498 0.52870946 0.30985106
0.25705052 0.39856214 0.26099554
0.12685343 0.45748445 0.21109515
0.65510187 0.63708023 0.50282135
0.55851475 0.57939988 0.50402976
0.60516599 0.77422132 0.50271443
0.25900876 0.49174192 0.26803506
0.15837653 0.53722041 0.22886707
0.35049445 0.54095342 0.34407704
0.43966005 0.47646196 0.34482917
0.36486325 0.42382089 0.46852248
0.61561355 0.57325711 0.45493800
0.65275875 0.72376226 0.45803584
0.64590835 0.42065089 0.45129915
0.58105485 0.31922787 0.38089357
0.57592389 0.36514117 0.57577358
0.27164153 0.52490949 0.17025907
0.29900501 0.51198955 0.33900746
0.18288116 0.56300156 0.13456519
0.12304151 0.59838018 0.25574027
0.61332333 0.58154161 0.34529114
0.63531329 0.49851967 0.47919668
0.64841374 0.71299873 0.34750499
0.70035405 0.76510932 0.47364343
0.38523823 0.47801576 0.38569019
0.33572502 0.46163267 0.55391740
0.46163170 0.55615214 0.35100414
0.60059589 0.36847735 0.46950139
0.61114666 0.38393094 0.66289498
0.61606206 0.25655680 0.34364742
0.19348097 0.50010325 0.36832537
0.21292069 0.57953584 0.33402807
0.24608759 0.54493445 0.13950050
0.25190469 0.37558355 0.32684952
0.28878385 0.37953694 0.23421259
0.23028792 0.38144178 0.21629871
0.10033841 0.46366796 0.16104481
0.11132230 0.43973234 0.27328098
0.14927071 0.41768812 0.18747316
0.16441017 0.58612112 0.09135599
0.09467218 0.58600428 0.28182429
0.36687018 0.56089310 0.25418712
0.34934878 0.59976472 0.40512593
0.46367583 0.42405403 0.39745894
0.44177257 0.45914596 0.24807972
0.33336167 0.37465320 0.42824247
0.40430855 0.38957300 0.50780844
0.30409991 0.47810902 0.54297587
0.35172849 0.49200851 0.59791282
0.48449861 0.57112326 0.30504734
0.46746298 0.57835032 0.41096485
0.65097002 0.63865094 0.57593053
0.68916268 0.61831453 0.49039384
0.62564639 0.62392310 0.32345470
0.55868009 0.56945647 0.57611337
0.53646166 0.54246614 0.47220528
0.54408680 0.62938328 0.49314037
0.60441112 0.82463368 0.47332140
0.60722128 0.77972684 0.57565090
0.57309479 0.75003825 0.48750552
0.65647148 0.75039563 0.30956432
0.70070941 0.80015333 0.51826971
0.65746918 0.41558883 0.35456294
0.68511059 0.40026685 0.50611043
0.53926792 0.28724734 0.41378664
0.57287210 0.36211479 0.30132687
0.53873602 0.41454705 0.58213075
0.55871930 0.29573474 0.58764231
0.61770868 0.43251183 0.67782893
0.63815223 0.35480099 0.67598377
0.64069119 0.26761826 0.29938102
0.62562076 0.21879418 0.38486507
position of ions in cartesian coordinates (Angst):
6.15254940 10.57418920 4.64776590
7.71151560 7.97124280 3.91493310
3.80560290 9.14968900 3.16642725
19.65305610 12.74160460 7.54232025
16.75544250 11.58799760 7.56044640
18.15497970 15.48442640 7.54071645
7.77026280 9.83483840 4.02052590
4.75129590 10.74440820 3.43300605
10.51483350 10.81906840 5.16115560
13.18980150 9.52923920 5.17243755
10.94589750 8.47641780 7.02783720
18.46840650 11.46514220 6.82407000
19.58276250 14.47524520 6.87053760
19.37725050 8.41301780 6.76948725
17.43164550 6.38455740 5.71340355
17.27771670 7.30282340 8.63660370
8.14924590 10.49818980 2.55388605
8.97015030 10.23979100 5.08511190
5.48643480 11.26003120 2.01847785
3.69124530 11.96760360 3.83610405
18.39969990 11.63083220 5.17936710
19.05939870 9.97039340 7.18795020
19.45241220 14.25997460 5.21257485
21.01062150 15.30218640 7.10465145
11.55714690 9.56031520 5.78535285
10.07175060 9.23265340 8.30876100
13.84895100 11.12304280 5.26506210
18.01787670 7.36954700 7.04252085
18.33439980 7.67861880 9.94342470
18.48186180 5.13113600 5.15471130
5.80442910 10.00206500 5.52488055
6.38762070 11.59071680 5.01042105
7.38262770 10.89868900 2.09250750
7.55714070 7.51167100 4.90274280
8.66351550 7.59073880 3.51318885
6.90863760 7.62883560 3.24448065
3.01015230 9.27335920 2.41567215
3.33966900 8.79464680 4.09921470
4.47812130 8.35376240 2.81209740
4.93230510 11.72242240 1.37033985
2.84016540 11.72008560 4.22736435
11.00610540 11.21786200 3.81280680
10.48046340 11.99529440 6.07688895
13.91027490 8.48108060 5.96188410
13.25317710 9.18291920 3.72119580
10.00085010 7.49306400 6.42363705
12.12925650 7.79146000 7.61712660
9.12299730 9.56218040 8.14463805
10.55185470 9.84017020 8.96869230
14.53495830 11.42246520 4.57571010
14.02388940 11.56700640 6.16447275
19.52910060 12.77301880 8.63895795
20.67488040 12.36629060 7.35590760
18.76939170 12.47846200 4.85182050
16.76040270 11.38912940 8.64170055
16.09384980 10.84932280 7.08307920
16.32260400 12.58766560 7.39710555
18.13233360 16.49267360 7.09982100
18.21663840 15.59453680 8.63476350
17.19284370 15.00076500 7.31258280
19.69414440 15.00791260 4.64346480
21.02128230 16.00306660 7.77404565
19.72407540 8.31177660 5.31844410
20.55331770 8.00533700 7.59165645
16.17803760 5.74494680 6.20679960
17.18616300 7.24229580 4.51990305
16.16208060 8.29094100 8.73196125
16.76157900 5.91469480 8.81463465
18.53126040 8.65023660 10.16743395
19.14456690 7.09601980 10.13975655
19.22073570 5.35236520 4.49071530
18.76862280 4.37588360 5.77297605
--------------------------------------------------------------------------------------------------------
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 563015. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7983. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. 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 2390
Maximum index for augmentation-charges 1426 (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 : 330
total energy-change (2. order) : 0.1448023E+04 (-0.4419289E+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 = 13993.31096094
-Hartree energ DENC = -19511.80350272
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.77720200
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.00833549
eigenvalues EBANDS = -1103.11984611
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1448.02310178 eV
energy without entropy = 1448.01476629 energy(sigma->0) = 1448.02032329
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 435
total energy-change (2. order) :-0.1223569E+04 (-0.1146957E+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 = 13993.31096094
-Hartree energ DENC = -19511.80350272
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.77720200
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05701275
eigenvalues EBANDS = -2326.73727676
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 224.45434840 eV
energy without entropy = 224.39733564 energy(sigma->0) = 224.43534415
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5872977E+03 (-0.5841646E+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 = 13993.31096094
-Hartree energ DENC = -19511.80350272
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.77720200
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03504129
eigenvalues EBANDS = -2914.01302970
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -362.84337600 eV
energy without entropy = -362.87841729 energy(sigma->0) = -362.85505643
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7061325E+02 (-0.7037539E+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 = 13993.31096094
-Hartree energ DENC = -19511.80350272
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.77720200
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03929076
eigenvalues EBANDS = -2984.63052845
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.45662529 eV
energy without entropy = -433.49591605 energy(sigma->0) = -433.46972221
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1584192E+01 (-0.1581599E+01)
number of electron 184.0000035 magnetization
augmentation part 8.2857938 magnetization
Broyden mixing:
rms(total) = 0.42607E+01 rms(broyden)= 0.42582E+01
rms(prec ) = 0.44208E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.31096094
-Hartree energ DENC = -19511.80350272
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.77720200
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03950155
eigenvalues EBANDS = -2986.21493150
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.04081754 eV
energy without entropy = -435.08031910 energy(sigma->0) = -435.05398473
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4595536E+02 (-0.1480047E+02)
number of electron 184.0000030 magnetization
augmentation part 6.3916392 magnetization
Broyden mixing:
rms(total) = 0.20791E+01 rms(broyden)= 0.20784E+01
rms(prec ) = 0.21176E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1507
1.1507
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.31096094
-Hartree energ DENC = -19940.49789811
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.08472148
PAW double counting = 10121.64512458 -9976.15290409
entropy T*S EENTRO = 0.04961093
eigenvalues EBANDS = -2531.76677666
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.08545534 eV
energy without entropy = -389.13506627 energy(sigma->0) = -389.10199232
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3466555E+01 (-0.1340984E+01)
number of electron 184.0000029 magnetization
augmentation part 6.1004624 magnetization
Broyden mixing:
rms(total) = 0.10398E+01 rms(broyden)= 0.10395E+01
rms(prec ) = 0.10649E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2890
1.2890 1.2890
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.31096094
-Hartree energ DENC = -20083.28109323
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.29308833
PAW double counting = 15012.49477372 -14867.72328633
entropy T*S EENTRO = 0.02975621
eigenvalues EBANDS = -2392.98480577
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.61890055 eV
energy without entropy = -385.64865675 energy(sigma->0) = -385.62881928
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1478965E+01 (-0.2011918E+00)
number of electron 184.0000030 magnetization
augmentation part 6.1958647 magnetization
Broyden mixing:
rms(total) = 0.42983E+00 rms(broyden)= 0.42976E+00
rms(prec ) = 0.44919E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4744
2.2734 1.0749 1.0749
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.31096094
-Hartree energ DENC = -20156.70718816
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.29451715
PAW double counting = 17238.53313128 -17093.97293664
entropy T*S EENTRO = 0.04658733
eigenvalues EBANDS = -2321.88671265
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.13993515 eV
energy without entropy = -384.18652249 energy(sigma->0) = -384.15546427
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.5454523E+00 (-0.1314034E+00)
number of electron 184.0000029 magnetization
augmentation part 6.1671783 magnetization
Broyden mixing:
rms(total) = 0.11915E+00 rms(broyden)= 0.11902E+00
rms(prec ) = 0.13774E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3225
2.3007 1.0943 0.9475 0.9475
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.31096094
-Hartree energ DENC = -20239.45649590
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.48460751
PAW double counting = 18918.36066114 -18774.10770442
entropy T*S EENTRO = 0.02859720
eigenvalues EBANDS = -2242.45681494
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.59448287 eV
energy without entropy = -383.62308007 energy(sigma->0) = -383.60401527
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.6365205E-01 (-0.1491310E-01)
number of electron 184.0000029 magnetization
augmentation part 6.1585099 magnetization
Broyden mixing:
rms(total) = 0.10017E+00 rms(broyden)= 0.10006E+00
rms(prec ) = 0.11714E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2326
2.3091 1.0911 1.0541 0.8543 0.8543
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.31096094
-Hartree energ DENC = -20257.07517955
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.95261143
PAW double counting = 18986.36137475 -18842.07745323
entropy T*S EENTRO = 0.04186152
eigenvalues EBANDS = -2225.28671228
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53083083 eV
energy without entropy = -383.57269235 energy(sigma->0) = -383.54478467
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.1545578E-01 (-0.3288870E-01)
number of electron 184.0000030 magnetization
augmentation part 6.1550324 magnetization
Broyden mixing:
rms(total) = 0.10719E+00 rms(broyden)= 0.10696E+00
rms(prec ) = 0.12457E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1757
2.2448 1.3363 1.1115 1.1115 0.9115 0.3384
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.31096094
-Hartree energ DENC = -20266.55403915
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.14257040
PAW double counting = 19001.29224556 -18856.97690576
entropy T*S EENTRO = 0.04745601
eigenvalues EBANDS = -2216.01936865
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51537504 eV
energy without entropy = -383.56283105 energy(sigma->0) = -383.53119371
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.1671104E-01 (-0.2872155E-01)
number of electron 184.0000030 magnetization
augmentation part 6.1591855 magnetization
Broyden mixing:
rms(total) = 0.11344E+00 rms(broyden)= 0.11311E+00
rms(prec ) = 0.12732E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1108
2.1260 1.8053 1.0606 1.0606 0.7257 0.7257 0.2716
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.31096094
-Hartree energ DENC = -20279.56916993
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.33778877
PAW double counting = 18984.29749478 -18839.93089535
entropy T*S EENTRO = 0.05064421
eigenvalues EBANDS = -2203.23719303
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49866400 eV
energy without entropy = -383.54930821 energy(sigma->0) = -383.51554541
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) : 0.3004094E-01 (-0.6519597E-02)
number of electron 184.0000029 magnetization
augmentation part 6.1544296 magnetization
Broyden mixing:
rms(total) = 0.48416E-01 rms(broyden)= 0.48080E-01
rms(prec ) = 0.61403E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0846
2.1085 2.1085 1.0739 1.0739 0.7686 0.7686 0.4828 0.2917
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.31096094
-Hartree energ DENC = -20287.71756067
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.49389474
PAW double counting = 18977.90009309 -18833.51631150
entropy T*S EENTRO = 0.05216934
eigenvalues EBANDS = -2195.23357461
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46862306 eV
energy without entropy = -383.52079240 energy(sigma->0) = -383.48601284
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.8565821E-02 (-0.1520607E-02)
number of electron 184.0000029 magnetization
augmentation part 6.1521254 magnetization
Broyden mixing:
rms(total) = 0.25836E-01 rms(broyden)= 0.25810E-01
rms(prec ) = 0.38901E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1804
2.5264 2.5264 1.1326 1.1326 0.8744 0.7672 0.7672 0.6090 0.2880
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.31096094
-Hartree energ DENC = -20298.69247629
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.67450715
PAW double counting = 18967.80137915 -18823.39243341
entropy T*S EENTRO = 0.05008033
eigenvalues EBANDS = -2184.45378070
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46005724 eV
energy without entropy = -383.51013757 energy(sigma->0) = -383.47675069
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.2462773E-02 (-0.1779272E-02)
number of electron 184.0000029 magnetization
augmentation part 6.1499811 magnetization
Broyden mixing:
rms(total) = 0.33039E-01 rms(broyden)= 0.32981E-01
rms(prec ) = 0.39780E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1255
2.5867 2.5867 1.1401 1.1401 0.9764 0.7976 0.7976 0.4702 0.4702 0.2899
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.31096094
-Hartree energ DENC = -20317.57102268
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.95679028
PAW double counting = 18948.66761198 -18804.22303189
entropy T*S EENTRO = 0.04815277
eigenvalues EBANDS = -2165.88876148
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45759447 eV
energy without entropy = -383.50574724 energy(sigma->0) = -383.47364539
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1933912E-02 (-0.1171495E-02)
number of electron 184.0000030 magnetization
augmentation part 6.1504383 magnetization
Broyden mixing:
rms(total) = 0.38934E-01 rms(broyden)= 0.38846E-01
rms(prec ) = 0.45163E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1518
3.0607 2.6008 0.9844 0.9844 1.1390 1.1390 1.0171 0.5662 0.5662 0.2834
0.3287
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.31096094
-Hartree energ DENC = -20320.49243336
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.98606412
PAW double counting = 18943.91720708 -18799.46776565
entropy T*S EENTRO = 0.05067866
eigenvalues EBANDS = -2163.00594578
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45952838 eV
energy without entropy = -383.51020704 energy(sigma->0) = -383.47642127
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.4559085E-02 (-0.4126124E-03)
number of electron 184.0000030 magnetization
augmentation part 6.1496119 magnetization
Broyden mixing:
rms(total) = 0.22348E-01 rms(broyden)= 0.22326E-01
rms(prec ) = 0.26815E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1868
3.5468 2.4992 1.1752 1.1811 1.1811 1.0590 1.0590 0.6640 0.6640 0.5553
0.2852 0.3712
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.31096094
-Hartree energ DENC = -20329.59296977
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.08034268
PAW double counting = 18926.97323625 -18782.51072899
entropy T*S EENTRO = 0.05017416
eigenvalues EBANDS = -2154.01680834
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46408747 eV
energy without entropy = -383.51426163 energy(sigma->0) = -383.48081219
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.8964090E-02 (-0.3402629E-03)
number of electron 184.0000029 magnetization
augmentation part 6.1479736 magnetization
Broyden mixing:
rms(total) = 0.93543E-02 rms(broyden)= 0.92545E-02
rms(prec ) = 0.13006E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2126
3.8014 2.4752 1.4663 1.4663 1.0167 1.0167 0.9834 0.9834 0.6685 0.6685
0.5693 0.2850 0.3638
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.31096094
-Hartree energ DENC = -20336.64668912
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14227373
PAW double counting = 18918.15613051 -18773.69251014
entropy T*S EENTRO = 0.05004457
eigenvalues EBANDS = -2147.03496765
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47305156 eV
energy without entropy = -383.52309613 energy(sigma->0) = -383.48973308
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.9325430E-02 (-0.1752087E-03)
number of electron 184.0000029 magnetization
augmentation part 6.1481177 magnetization
Broyden mixing:
rms(total) = 0.10103E-01 rms(broyden)= 0.10078E-01
rms(prec ) = 0.12472E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3454
4.9383 2.4540 2.4540 1.2297 1.2297 1.0293 1.0293 0.9834 0.8379 0.7041
0.7041 0.5922 0.2850 0.3644
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.31096094
-Hartree energ DENC = -20341.10858865
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15867343
PAW double counting = 18913.88790155 -18769.42331131
entropy T*S EENTRO = 0.04969467
eigenvalues EBANDS = -2142.59941322
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48237699 eV
energy without entropy = -383.53207165 energy(sigma->0) = -383.49894188
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1131803E-01 (-0.1204823E-03)
number of electron 184.0000029 magnetization
augmentation part 6.1478395 magnetization
Broyden mixing:
rms(total) = 0.58329E-02 rms(broyden)= 0.58260E-02
rms(prec ) = 0.68859E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3771
5.6322 2.6535 2.3838 1.3981 1.1632 1.1632 1.0301 1.0301 0.8067 0.8067
0.6877 0.6877 0.5650 0.2850 0.3642
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.31096094
-Hartree energ DENC = -20347.20975998
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18330852
PAW double counting = 18913.00266387 -18768.53742887
entropy T*S EENTRO = 0.05015622
eigenvalues EBANDS = -2136.53530132
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49369502 eV
energy without entropy = -383.54385124 energy(sigma->0) = -383.51041376
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.4324126E-02 (-0.6089705E-04)
number of electron 184.0000029 magnetization
augmentation part 6.1481424 magnetization
Broyden mixing:
rms(total) = 0.43828E-02 rms(broyden)= 0.43613E-02
rms(prec ) = 0.51504E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3625
5.9645 2.6894 2.3657 1.3464 1.2488 1.2488 1.0841 1.0841 0.7841 0.7841
0.6890 0.6890 0.5862 0.5862 0.2850 0.3644
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.31096094
-Hartree energ DENC = -20348.61342974
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18331161
PAW double counting = 18912.44662665 -18767.98006315
entropy T*S EENTRO = 0.05013932
eigenvalues EBANDS = -2135.13727038
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49801915 eV
energy without entropy = -383.54815847 energy(sigma->0) = -383.51473225
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.2921170E-02 (-0.9872904E-05)
number of electron 184.0000029 magnetization
augmentation part 6.1479720 magnetization
Broyden mixing:
rms(total) = 0.28426E-02 rms(broyden)= 0.28391E-02
rms(prec ) = 0.34831E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4117
6.4797 3.0115 2.4336 1.4436 1.4436 1.2770 1.0087 1.0087 0.9163 0.9163
0.7480 0.7480 0.6765 0.6765 0.5611 0.2850 0.3643
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.31096094
-Hartree energ DENC = -20349.08250789
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18066339
PAW double counting = 18914.42295616 -18769.95614787
entropy T*S EENTRO = 0.05006243
eigenvalues EBANDS = -2134.66863308
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50094032 eV
energy without entropy = -383.55100274 energy(sigma->0) = -383.51762779
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.3611195E-02 (-0.1553133E-04)
number of electron 184.0000029 magnetization
augmentation part 6.1478848 magnetization
Broyden mixing:
rms(total) = 0.14808E-02 rms(broyden)= 0.14783E-02
rms(prec ) = 0.19792E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4899
7.2848 3.3984 2.1997 1.9965 1.5350 1.5350 1.0156 1.0156 1.0027 1.0027
0.8104 0.7323 0.7323 0.6723 0.6723 0.5630 0.2850 0.3643
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.31096094
-Hartree energ DENC = -20349.67110773
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17639307
PAW double counting = 18918.01498930 -18773.54852065
entropy T*S EENTRO = 0.04995941
eigenvalues EBANDS = -2134.07893146
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50455151 eV
energy without entropy = -383.55451092 energy(sigma->0) = -383.52120465
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.3351564E-02 (-0.1883148E-04)
number of electron 184.0000029 magnetization
augmentation part 6.1478296 magnetization
Broyden mixing:
rms(total) = 0.16308E-02 rms(broyden)= 0.16273E-02
rms(prec ) = 0.18743E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5309
7.6472 3.8982 2.4562 2.4562 1.1633 1.1633 1.2222 1.2222 1.1778 0.9410
0.9410 0.7976 0.7264 0.7264 0.6693 0.6693 0.5612 0.2850 0.3643
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.31096094
-Hartree energ DENC = -20350.02242381
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16976618
PAW double counting = 18919.82108536 -18775.35406096
entropy T*S EENTRO = 0.04984819
eigenvalues EBANDS = -2133.72478457
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50790307 eV
energy without entropy = -383.55775126 energy(sigma->0) = -383.52451914
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1269152E-02 (-0.5499286E-05)
number of electron 184.0000029 magnetization
augmentation part 6.1477553 magnetization
Broyden mixing:
rms(total) = 0.13431E-02 rms(broyden)= 0.13418E-02
rms(prec ) = 0.15142E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5356
7.8956 4.1082 2.4897 2.4897 1.4359 1.4359 1.1275 1.1275 0.9798 0.9798
0.9908 0.8287 0.8287 0.7180 0.7180 0.6745 0.6745 0.5600 0.2850 0.3643
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.31096094
-Hartree energ DENC = -20350.14616322
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16814781
PAW double counting = 18920.53470362 -18776.06753520
entropy T*S EENTRO = 0.04983896
eigenvalues EBANDS = -2133.60083074
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50917223 eV
energy without entropy = -383.55901119 energy(sigma->0) = -383.52578521
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 255
total energy-change (2. order) :-0.5103381E-03 (-0.1890481E-05)
number of electron 184.0000029 magnetization
augmentation part 6.1477630 magnetization
Broyden mixing:
rms(total) = 0.61395E-03 rms(broyden)= 0.60996E-03
rms(prec ) = 0.72424E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5852
8.1734 4.5955 2.5755 2.5755 1.6702 1.6702 1.2965 1.0951 1.0951 0.9740
0.9740 0.9235 0.9235 0.7247 0.7247 0.6768 0.6768 0.7344 0.5596 0.2850
0.3643
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.31096094
-Hartree energ DENC = -20350.16993513
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16699907
PAW double counting = 18919.89464273 -18775.42745713
entropy T*S EENTRO = 0.04993611
eigenvalues EBANDS = -2133.57653475
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50968256 eV
energy without entropy = -383.55961868 energy(sigma->0) = -383.52632793
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.4299631E-03 (-0.1904895E-05)
number of electron 184.0000029 magnetization
augmentation part 6.1477496 magnetization
Broyden mixing:
rms(total) = 0.52054E-03 rms(broyden)= 0.51945E-03
rms(prec ) = 0.58561E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5869
8.1876 4.9952 2.5945 2.5945 1.7907 1.7907 1.3238 0.9669 0.9669 1.0471
1.0471 1.0243 1.0243 0.7248 0.7248 0.7728 0.7728 0.6766 0.6766 0.5596
0.2850 0.3643
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.31096094
-Hartree energ DENC = -20350.19600328
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16641892
PAW double counting = 18919.41603791 -18774.94898411
entropy T*S EENTRO = 0.04997026
eigenvalues EBANDS = -2133.55021876
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51011253 eV
energy without entropy = -383.56008278 energy(sigma->0) = -383.52676928
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.1242516E-03 (-0.3596119E-06)
number of electron 184.0000029 magnetization
augmentation part 6.1477572 magnetization
Broyden mixing:
rms(total) = 0.54926E-03 rms(broyden)= 0.54874E-03
rms(prec ) = 0.60789E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6119
8.2917 5.1264 2.7368 2.7368 1.8900 1.8900 1.3683 1.0786 1.0786 1.1385
1.1385 1.0289 1.0289 0.8978 0.8978 0.7270 0.7270 0.6785 0.6785 0.7256
0.5598 0.2850 0.3643
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.31096094
-Hartree energ DENC = -20350.21214563
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16630037
PAW double counting = 18919.31678821 -18774.84981912
entropy T*S EENTRO = 0.04997110
eigenvalues EBANDS = -2133.53399826
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51023678 eV
energy without entropy = -383.56020788 energy(sigma->0) = -383.52689381
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.1375484E-03 (-0.4500852E-06)
number of electron 184.0000029 magnetization
augmentation part 6.1477715 magnetization
Broyden mixing:
rms(total) = 0.26769E-03 rms(broyden)= 0.26719E-03
rms(prec ) = 0.30340E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6653
8.6017 5.8272 3.3165 2.5194 2.1070 1.7787 1.7787 1.3233 1.0091 1.0091
1.0724 1.0724 1.0298 1.0298 0.7271 0.7271 0.8365 0.8365 0.7994 0.6783
0.6783 0.5598 0.2850 0.3643
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.31096094
-Hartree energ DENC = -20350.23112619
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16621779
PAW double counting = 18918.93370002 -18774.46677848
entropy T*S EENTRO = 0.04994463
eigenvalues EBANDS = -2133.51499864
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51037433 eV
energy without entropy = -383.56031895 energy(sigma->0) = -383.52702254
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.5920801E-04 (-0.3457614E-06)
number of electron 184.0000029 magnetization
augmentation part 6.1477648 magnetization
Broyden mixing:
rms(total) = 0.23624E-03 rms(broyden)= 0.23515E-03
rms(prec ) = 0.25417E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6492
8.6283 5.9467 3.4654 2.4444 2.4444 1.7395 1.7395 1.2464 1.0405 1.0405
1.0547 1.0547 1.0242 1.0242 0.8993 0.8993 0.2850 0.3643 0.7254 0.7254
0.6779 0.6779 0.5597 0.7615 0.7615
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.31096094
-Hartree energ DENC = -20350.24666304
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16631423
PAW double counting = 18918.92567624 -18774.45878856
entropy T*S EENTRO = 0.04992492
eigenvalues EBANDS = -2133.49956386
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51043354 eV
energy without entropy = -383.56035846 energy(sigma->0) = -383.52707518
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.1468513E-04 (-0.9183169E-07)
number of electron 184.0000029 magnetization
augmentation part 6.1477627 magnetization
Broyden mixing:
rms(total) = 0.20133E-03 rms(broyden)= 0.20117E-03
rms(prec ) = 0.21893E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6311
8.6358 5.9985 3.3339 2.3647 2.3647 1.7144 1.7144 1.3398 1.3398 1.2615
0.9862 0.9862 0.9960 0.9960 1.0422 1.0422 0.2850 0.7252 0.7252 0.3643
0.6774 0.6774 0.7739 0.7739 0.5598 0.7307
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.31096094
-Hartree energ DENC = -20350.25257668
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16643154
PAW double counting = 18918.95144263 -18774.48454736
entropy T*S EENTRO = 0.04993196
eigenvalues EBANDS = -2133.49379685
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51044822 eV
energy without entropy = -383.56038018 energy(sigma->0) = -383.52709221
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1064431E-04 (-0.5091730E-07)
number of electron 184.0000029 magnetization
augmentation part 6.1477553 magnetization
Broyden mixing:
rms(total) = 0.11499E-03 rms(broyden)= 0.11491E-03
rms(prec ) = 0.12900E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6663
8.7037 6.3123 3.7715 2.4347 2.4347 1.5827 1.5827 1.5598 1.5232 1.5232
1.0876 1.0876 1.0043 1.0043 1.0088 1.0088 0.2850 0.3643 0.7258 0.7258
0.6780 0.6780 0.8688 0.8688 0.5597 0.8287 0.7761
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.31096094
-Hartree energ DENC = -20350.25547292
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16646407
PAW double counting = 18919.09826326 -18774.63134862
entropy T*S EENTRO = 0.04993880
eigenvalues EBANDS = -2133.49097000
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51045887 eV
energy without entropy = -383.56039766 energy(sigma->0) = -383.52710513
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.2002026E-04 (-0.5553011E-07)
number of electron 184.0000029 magnetization
augmentation part 6.1477595 magnetization
Broyden mixing:
rms(total) = 0.60131E-04 rms(broyden)= 0.59494E-04
rms(prec ) = 0.68268E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6858
8.7869 6.5405 4.1186 2.4802 2.4802 2.0239 1.4850 1.4850 1.5706 1.5706
1.2401 1.0770 1.0770 0.9982 0.9982 0.2850 1.0106 1.0106 0.3643 0.7260
0.7260 0.6780 0.6780 0.8548 0.8548 0.5597 0.8030 0.7193
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.31096094
-Hartree energ DENC = -20350.26139800
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16643052
PAW double counting = 18919.08576750 -18774.61882873
entropy T*S EENTRO = 0.04994055
eigenvalues EBANDS = -2133.48505727
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51047889 eV
energy without entropy = -383.56041943 energy(sigma->0) = -383.52712573
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.8005098E-05 (-0.2867349E-07)
number of electron 184.0000029 magnetization
augmentation part 6.1477595 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.31096094
-Hartree energ DENC = -20350.26346777
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16641885
PAW double counting = 18919.10535575 -18774.63841195
entropy T*S EENTRO = 0.04994074
eigenvalues EBANDS = -2133.48298906
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51048689 eV
energy without entropy = -383.56042763 energy(sigma->0) = -383.52713380
--------------------------------------------------------------------------------------------------------
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 -57.5905 2 -57.4291 3 -57.9704 4 -57.6516 5 -57.5658
6 -58.0259 7 -93.0733 8 -93.5276 9 -93.0565 10 -92.7899
11 -92.7788 12 -93.1744 13 -93.5792 14 -93.1359 15 -92.8305
16 -92.7947 17 -79.3734 18 -79.7142 19 -80.4346 20 -80.2513
21 -79.4998 22 -79.8104 23 -80.4976 24 -80.3052 25 -71.9803
26 -72.2317 27 -72.2524 28 -71.9444 29 -72.1575 30 -72.3344
31 -41.7079 32 -41.6134 33 -43.4166 34 -41.2245 35 -41.1767
36 -41.2863 37 -41.7680 38 -41.8017 39 -41.7375 40 -44.7599
41 -44.6955 42 -39.7633 43 -39.7396 44 -39.6977 45 -39.7692
46 -39.7231 47 -39.8111 48 -42.9230 49 -42.9446 50 -42.9191
51 -42.9602 52 -41.7652 53 -41.6828 54 -43.5302 55 -41.3823
56 -41.3154 57 -41.4545 58 -41.8230 59 -41.8510 60 -41.7972
61 -44.8202 62 -44.7453 63 -39.9193 64 -39.8395 65 -39.8482
66 -39.8346 67 -39.7383 68 -39.8013 69 -42.9162 70 -42.9176
71 -43.0367 72 -43.0609
E-fermi : -5.1887 XC(G=0): -1.0364 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0625 2.00000
2 -25.0118 2.00000
3 -24.5193 2.00000
4 -24.4564 2.00000
5 -24.1544 2.00000
6 -24.0648 2.00000
7 -23.6446 2.00000
8 -23.5328 2.00000
9 -20.5231 2.00000
10 -20.5100 2.00000
11 -20.3338 2.00000
12 -20.3230 2.00000
13 -19.5596 2.00000
14 -19.5376 2.00000
15 -17.2974 2.00000
16 -17.2321 2.00000
17 -16.8037 2.00000
18 -16.7043 2.00000
19 -16.3976 2.00000
20 -16.2802 2.00000
21 -13.7131 2.00000
22 -13.5972 2.00000
23 -13.3715 2.00000
24 -13.2326 2.00000
25 -12.8094 2.00000
26 -12.7683 2.00000
27 -12.5657 2.00000
28 -12.5155 2.00000
29 -12.2649 2.00000
30 -12.1380 2.00000
31 -11.7023 2.00000
32 -11.6252 2.00000
33 -11.4475 2.00000
34 -11.3591 2.00000
35 -11.3159 2.00000
36 -11.3107 2.00000
37 -10.5629 2.00000
38 -10.5189 2.00000
39 -10.2466 2.00000
40 -10.1787 2.00000
41 -10.0109 2.00000
42 -9.9273 2.00000
43 -9.8549 2.00000
44 -9.7869 2.00000
45 -9.6611 2.00000
46 -9.6333 2.00000
47 -9.5567 2.00000
48 -9.4929 2.00000
49 -9.4554 2.00000
50 -9.3907 2.00000
51 -9.2757 2.00000
52 -9.1741 2.00000
53 -9.1585 2.00000
54 -9.1007 2.00000
55 -9.0852 2.00000
56 -8.9488 2.00000
57 -8.8030 2.00000
58 -8.7226 2.00000
59 -8.6460 2.00000
60 -8.6333 2.00000
61 -8.4753 2.00000
62 -8.4466 2.00000
63 -8.2257 2.00000
64 -8.1914 2.00000
65 -8.1074 2.00000
66 -8.0761 2.00000
67 -7.9305 2.00000
68 -7.9279 2.00000
69 -7.8602 2.00000
70 -7.7948 2.00000
71 -7.5339 2.00000
72 -7.4704 2.00000
73 -7.4309 2.00000
74 -7.3550 2.00000
75 -7.1965 2.00000
76 -7.1053 2.00000
77 -7.0743 2.00000
78 -7.0464 2.00000
79 -6.8756 2.00000
80 -6.8585 2.00000
81 -6.7676 2.00000
82 -6.7351 2.00000
83 -6.7079 2.00000
84 -6.5694 2.00000
85 -6.0979 2.00000
86 -6.0443 2.00000
87 -5.9582 2.00000
88 -5.8984 2.00001
89 -5.3983 2.05886
90 -5.3932 2.05468
91 -5.3483 1.97924
92 -5.3252 1.90721
93 -0.8349 -0.00000
94 -0.7668 -0.00000
95 -0.3722 -0.00000
96 -0.3357 -0.00000
97 -0.2045 -0.00000
98 -0.1085 -0.00000
99 -0.0580 -0.00000
100 -0.0371 -0.00000
101 0.1425 0.00000
102 0.2418 0.00000
103 0.2853 0.00000
104 0.3372 0.00000
105 0.3766 0.00000
106 0.4071 0.00000
107 0.5154 0.00000
108 0.5239 0.00000
109 0.5461 0.00000
110 0.6040 0.00000
111 0.6388 0.00000
112 0.6628 0.00000
113 0.6754 0.00000
114 0.7003 0.00000
115 0.7515 0.00000
116 0.7670 0.00000
117 0.8007 0.00000
118 0.8184 0.00000
119 0.8325 0.00000
120 0.8481 0.00000
121 0.9068 0.00000
122 0.9209 0.00000
123 0.9232 0.00000
124 1.0392 0.00000
125 1.0514 0.00000
126 1.0827 0.00000
127 1.0976 0.00000
128 1.1124 0.00000
129 1.1473 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
10.180 13.537 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.537 18.000 0.002 0.004 -0.001 -0.006 -0.014 0.005
0.001 0.002 -4.317 0.001 -0.003 8.447 -0.003 0.005
0.003 0.004 0.001 -4.314 0.001 -0.003 8.442 -0.002
-0.001 -0.001 -0.003 0.001 -4.310 0.005 -0.002 8.435
-0.004 -0.006 8.447 -0.003 0.005 -18.664 0.005 -0.009
-0.010 -0.014 -0.003 8.442 -0.002 0.005 -18.655 0.003
0.004 0.005 0.005 -0.002 8.435 -0.009 0.003 -18.642
total augmentation occupancy for first ion, spin component: 1
7.247 -3.070 0.101 0.203 -0.036 0.015 0.032 -0.006
-3.070 1.328 -0.076 -0.160 0.035 -0.008 -0.018 0.004
0.101 -0.076 1.591 -0.000 -0.004 0.137 -0.003 0.005
0.203 -0.160 -0.000 1.586 0.001 -0.003 0.131 -0.002
-0.036 0.035 -0.004 0.001 1.599 0.005 -0.002 0.124
0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001
0.032 -0.018 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.006 0.004 0.005 -0.002 0.124 0.001 -0.000 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 5045.16892 3706.60403 5241.52511 607.24526 -453.93966 1367.02838
Hartree 7036.37436 5836.48254 7477.40503 508.35174 -381.08041 1322.00785
E(xc) -723.81623 -724.05469 -723.86573 0.27995 -0.29726 -0.09670
Local -14073.30718-11532.12845-14685.96758 -1107.55893 813.33993 -2690.91604
n-local -65.30639 -62.99287 -64.64708 -0.02203 -0.29177 -1.33180
augment 10.96707 10.20918 10.07172 -0.36663 1.46626 -0.05320
Kinetic 2745.99663 2742.06869 2721.48079 -7.74866 20.72984 3.33050
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.1600739 -11.0488412 -11.2350010 0.1807022 -0.0730769 -0.0310214
in kB -1.9867130 -1.9669114 -2.0000516 0.0321685 -0.0130091 -0.0055224
external PRESSURE = -1.9845587 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
-----------------------------------------------------------------------------------------------
0.950E+02 -.309E+02 -.107E+03 -.938E+02 0.295E+02 0.103E+03 -.116E+01 0.137E+01 0.329E+01 0.456E-05 -.677E-05 0.214E-04
0.536E+02 0.182E+03 0.275E+02 -.533E+02 -.179E+03 -.273E+02 -.303E+00 -.303E+01 -.264E+00 0.796E-04 -.205E-04 -.482E-04
0.151E+03 0.112E+03 0.248E+02 -.149E+03 -.109E+03 -.245E+02 -.165E+01 -.259E+01 -.244E+00 0.650E-05 0.142E-04 0.805E-05
-.125E+03 -.285E+02 -.105E+03 0.123E+03 0.287E+02 0.102E+03 0.267E+01 -.165E+00 0.259E+01 -.784E-04 0.535E-05 -.542E-04
0.832E+02 -.549E+02 -.882E+02 -.804E+02 0.543E+02 0.870E+02 -.283E+01 0.595E+00 0.125E+01 -.167E-03 0.671E-05 -.143E-03
0.551E+02 -.148E+03 -.632E+02 -.529E+02 0.147E+03 0.619E+02 -.221E+01 0.166E+01 0.126E+01 -.461E-04 -.962E-04 0.414E-04
0.801E+02 0.547E+02 -.148E+01 -.822E+02 -.565E+02 -.113E+00 0.218E+01 0.183E+01 0.159E+01 0.238E-04 -.275E-04 -.831E-04
0.114E+03 0.230E+02 -.220E+02 -.114E+03 -.259E+02 0.236E+02 0.147E+00 0.287E+01 -.161E+01 -.752E-05 -.140E-04 0.273E-04
-.292E+02 -.159E+03 0.263E+02 0.308E+02 0.162E+03 -.274E+02 -.164E+01 -.247E+01 0.119E+01 0.487E-03 -.256E-05 -.703E-04
-.564E+02 0.945E+02 0.743E+02 0.580E+02 -.955E+02 -.752E+02 -.162E+01 0.957E+00 0.888E+00 0.188E-03 0.485E-03 0.330E-04
0.116E+02 0.162E+03 -.747E+02 -.117E+02 -.164E+03 0.761E+02 0.181E+00 0.218E+01 -.139E+01 0.404E-03 -.140E-04 -.540E-03
-.275E+02 -.487E+02 -.469E+02 0.257E+02 0.515E+02 0.473E+02 0.174E+01 -.276E+01 -.379E+00 -.126E-03 0.482E-04 -.141E-03
-.388E+02 -.874E+02 -.564E+02 0.367E+02 0.870E+02 0.590E+02 0.204E+01 0.382E+00 -.264E+01 -.626E-04 -.615E-04 -.387E-04
-.204E+03 0.101E+03 0.503E+02 0.206E+03 -.103E+03 -.518E+02 -.194E+01 0.222E+01 0.148E+01 -.747E-04 -.865E-04 -.166E-03
0.577E+02 0.973E+02 0.868E+02 -.595E+02 -.977E+02 -.884E+02 0.181E+01 0.413E+00 0.163E+01 -.169E-04 0.123E-03 0.363E-04
0.804E+02 0.108E+03 -.992E+02 -.818E+02 -.108E+03 0.101E+03 0.142E+01 0.211E+00 -.182E+01 -.219E-03 -.183E-04 -.536E-03
-.912E+02 -.654E+02 0.260E+03 0.127E+03 0.629E+02 -.270E+03 -.360E+02 0.256E+01 0.104E+02 0.134E-03 -.407E-04 -.168E-04
0.691E+02 -.557E+02 -.104E+03 -.760E+02 0.528E+02 0.121E+03 0.692E+01 0.290E+01 -.177E+02 0.271E-03 0.229E-04 -.196E-03
0.600E+02 -.111E+03 0.243E+03 -.262E+02 0.102E+03 -.241E+03 -.338E+02 0.878E+01 -.169E+01 0.659E-04 -.790E-04 -.287E-04
0.229E+03 -.228E+03 -.516E+02 -.213E+03 0.261E+03 0.430E+02 -.158E+02 -.332E+02 0.863E+01 0.150E-04 -.404E-04 0.107E-03
-.248E+02 0.248E+02 0.290E+03 0.966E+01 -.535E+02 -.309E+03 0.152E+02 0.288E+02 0.187E+02 -.156E-03 -.159E-04 -.149E-03
-.197E+03 0.456E+02 -.833E+02 0.202E+03 -.438E+02 0.980E+02 -.532E+01 -.177E+01 -.148E+02 -.114E-03 0.276E-04 -.268E-03
-.810E+02 -.117E+03 0.249E+03 0.703E+02 0.844E+02 -.255E+03 0.108E+02 0.327E+02 0.557E+01 -.860E-04 -.176E-03 -.139E-03
-.305E+03 -.171E+03 -.280E+02 0.332E+03 0.157E+03 0.464E+01 -.264E+02 0.139E+02 0.234E+02 -.788E-04 -.125E-03 -.658E-05
-.143E+02 0.490E+02 -.576E+01 0.141E+02 -.506E+02 0.610E+01 0.123E+00 0.166E+01 -.340E+00 0.541E-03 0.211E-03 -.292E-03
0.924E+02 0.408E+02 -.201E+03 -.913E+02 -.560E+02 0.204E+03 -.114E+01 0.152E+02 -.309E+01 0.180E-03 0.225E-03 -.231E-03
-.466E+01 -.120E+03 0.630E+02 -.903E+01 0.121E+03 -.676E+02 0.137E+02 -.174E+00 0.464E+01 -.332E-03 0.145E-03 -.196E-03
-.321E+02 0.126E+03 0.210E+00 0.311E+02 -.126E+03 0.151E+00 0.107E+01 0.654E+00 -.419E+00 -.638E-04 0.450E-04 -.276E-03
-.626E+02 0.773E+02 -.209E+03 0.492E+02 -.826E+02 0.215E+03 0.133E+02 0.529E+01 -.602E+01 0.113E-03 0.106E-03 -.264E-03
-.696E+02 0.181E+03 0.991E+02 0.557E+02 -.182E+03 -.105E+03 0.139E+02 0.121E+01 0.593E+01 0.925E-05 0.146E-03 0.613E-04
0.431E+02 0.278E+02 -.719E+02 -.447E+02 -.305E+02 0.761E+02 0.162E+01 0.270E+01 -.421E+01 -.107E-04 0.170E-05 0.168E-04
0.829E+01 -.737E+02 -.428E+02 -.716E+01 0.786E+02 0.446E+02 -.113E+01 -.485E+01 -.178E+01 0.128E-05 0.604E-05 0.134E-04
0.447E+02 -.462E+02 0.773E+02 -.508E+02 0.495E+02 -.813E+02 0.615E+01 -.334E+01 0.395E+01 0.150E-04 -.628E-05 -.710E-05
0.256E+02 0.631E+02 -.495E+02 -.263E+02 -.654E+02 0.543E+02 0.715E+00 0.229E+01 -.482E+01 0.140E-04 -.122E-04 -.760E-05
-.372E+02 0.597E+02 0.337E+02 0.418E+02 -.616E+02 -.357E+02 -.465E+01 0.189E+01 0.197E+01 0.298E-04 -.995E-05 -.894E-05
0.485E+02 0.582E+02 0.411E+02 -.524E+02 -.599E+02 -.444E+02 0.386E+01 0.172E+01 0.327E+01 0.138E-04 -.103E-04 -.129E-04
0.710E+02 0.144E+02 0.468E+02 -.749E+02 -.138E+02 -.505E+02 0.388E+01 -.549E+00 0.367E+01 0.700E-05 0.147E-05 0.243E-05
0.558E+02 0.406E+02 -.475E+02 -.581E+02 -.424E+02 0.520E+02 0.227E+01 0.179E+01 -.450E+01 0.260E-05 0.943E-05 0.569E-05
0.217E+01 0.677E+02 0.277E+02 0.109E+01 -.716E+02 -.294E+02 -.326E+01 0.393E+01 0.175E+01 0.115E-05 0.956E-05 0.116E-07
0.635E+02 -.602E+02 0.933E+02 -.680E+02 0.642E+02 -.989E+02 0.457E+01 -.402E+01 0.566E+01 0.626E-05 -.111E-04 -.106E-04
0.112E+03 0.336E+00 -.450E+02 -.120E+03 -.221E+01 0.484E+02 0.736E+01 0.187E+01 -.337E+01 0.138E-04 -.362E-05 0.160E-04
-.135E+02 -.343E+02 0.483E+02 0.145E+02 0.351E+02 -.512E+02 -.102E+01 -.863E+00 0.286E+01 0.876E-04 -.937E-05 0.328E-04
0.698E+01 -.626E+02 -.270E+02 -.704E+01 0.650E+02 0.289E+02 0.620E-01 -.245E+01 -.190E+01 0.773E-04 -.254E-05 -.307E-04
-.154E+02 0.410E+02 -.855E+01 0.168E+02 -.432E+02 0.101E+02 -.148E+01 0.214E+01 -.160E+01 -.199E-04 0.814E-04 -.521E-04
-.810E+01 0.226E+02 0.557E+02 0.822E+01 -.233E+02 -.587E+02 -.118E+00 0.729E+00 0.299E+01 0.255E-04 0.697E-04 0.722E-04
0.251E+02 0.597E+02 -.151E+01 -.271E+02 -.617E+02 0.269E+00 0.194E+01 0.204E+01 0.124E+01 0.373E-04 -.173E-04 -.711E-04
-.180E+02 0.436E+02 -.311E+02 0.204E+02 -.451E+02 0.323E+02 -.247E+01 0.146E+01 -.124E+01 0.732E-04 0.109E-04 -.759E-04
0.853E+02 -.192E+02 -.260E+02 -.920E+02 0.214E+02 0.249E+02 0.674E+01 -.224E+01 0.112E+01 -.196E-03 0.940E-04 -.510E-04
-.193E+02 -.432E+02 -.783E+02 0.227E+02 0.474E+02 0.830E+02 -.338E+01 -.421E+01 -.474E+01 0.134E-03 0.163E-03 0.123E-03
-.436E+02 -.386E+02 0.679E+02 0.484E+02 0.408E+02 -.728E+02 -.479E+01 -.216E+01 0.493E+01 -.219E-03 -.875E-04 0.187E-03
-.335E+01 -.539E+02 -.596E+02 0.450E+01 0.571E+02 0.658E+02 -.116E+01 -.319E+01 -.632E+01 -.653E-04 -.131E-03 -.284E-03
-.198E+02 -.102E+02 -.856E+02 0.193E+02 0.103E+02 0.908E+02 0.549E+00 -.105E+00 -.522E+01 -.196E-04 0.108E-04 0.103E-04
-.931E+02 0.163E+02 -.782E+01 0.980E+02 -.181E+02 0.697E+01 -.489E+01 0.182E+01 0.843E+00 -.706E-05 -.400E-05 -.180E-04
-.355E+02 -.623E+02 0.742E+02 0.385E+02 0.692E+02 -.771E+02 -.297E+01 -.687E+01 0.288E+01 -.258E-04 -.231E-04 -.150E-04
0.154E+02 -.367E+01 -.806E+02 -.154E+02 0.267E+01 0.859E+02 0.258E-01 0.100E+01 -.530E+01 -.338E-04 0.179E-04 -.196E-04
0.442E+02 0.251E+02 0.649E+01 -.474E+02 -.287E+02 -.882E+01 0.326E+01 0.364E+01 0.234E+01 -.695E-04 0.802E-05 -.623E-04
0.414E+02 -.642E+02 -.979E+01 -.435E+02 0.690E+02 0.902E+01 0.213E+01 -.481E+01 0.777E+00 -.407E-04 -.176E-04 -.278E-04
0.113E+02 -.817E+02 0.139E+02 -.114E+02 0.867E+02 -.161E+02 0.168E+00 -.493E+01 0.214E+01 -.105E-04 -.384E-04 0.137E-04
0.447E+01 -.351E+02 -.734E+02 -.424E+01 0.357E+02 0.788E+02 -.231E+00 -.556E+00 -.533E+01 -.118E-04 -.179E-04 0.187E-04
0.623E+02 -.143E+02 -.406E+00 -.670E+02 0.120E+02 -.696E+00 0.474E+01 0.232E+01 0.111E+01 -.842E-05 -.235E-04 0.476E-05
-.353E+02 -.887E+02 0.866E+02 0.374E+02 0.950E+02 -.916E+02 -.206E+01 -.627E+01 0.504E+01 -.136E-04 -.407E-04 -.176E-04
-.369E+02 -.902E+02 -.710E+02 0.372E+02 0.962E+02 0.767E+02 -.340E+00 -.605E+01 -.568E+01 -.149E-04 -.237E-04 0.116E-04
-.459E+02 0.149E+02 0.511E+02 0.466E+02 -.151E+02 -.541E+02 -.728E+00 0.157E+00 0.298E+01 -.816E-05 0.353E-05 -.132E-04
-.707E+02 0.255E+02 -.191E+02 0.731E+02 -.263E+02 0.208E+02 -.243E+01 0.841E+00 -.170E+01 0.118E-04 -.689E-05 -.438E-04
0.379E+02 0.430E+02 -.422E+00 -.405E+02 -.443E+02 0.140E+01 0.263E+01 0.134E+01 -.983E+00 -.176E-04 0.239E-04 -.122E-04
0.763E+01 0.895E+00 0.518E+02 -.816E+01 0.892E+00 -.543E+02 0.541E+00 -.179E+01 0.249E+01 -.183E-04 0.294E-04 0.546E-05
0.385E+02 -.321E+01 -.269E+02 -.408E+02 0.522E+01 0.271E+02 0.231E+01 -.201E+01 -.200E+00 -.514E-04 0.326E-04 -.693E-04
0.191E+02 0.565E+02 -.248E+02 -.202E+02 -.594E+02 0.252E+02 0.110E+01 0.286E+01 -.397E+00 -.252E-04 -.181E-04 -.684E-04
-.277E+02 -.581E+02 -.548E+02 0.290E+02 0.650E+02 0.565E+02 -.132E+01 -.688E+01 -.167E+01 0.395E-04 0.224E-03 0.203E-04
-.752E+02 0.571E+02 -.446E+02 0.809E+02 -.613E+02 0.461E+02 -.567E+01 0.415E+01 -.147E+01 0.180E-03 -.115E-03 0.324E-05
-.698E+02 0.115E+02 0.646E+02 0.750E+02 -.995E+01 -.694E+02 -.514E+01 -.153E+01 0.477E+01 -.433E-05 0.280E-04 0.175E-04
-.347E+02 0.830E+02 -.331E+02 0.367E+02 -.884E+02 0.375E+02 -.195E+01 0.539E+01 -.432E+01 -.596E-05 0.351E-04 -.694E-06
-----------------------------------------------------------------------------------------------
0.393E+02 -.586E+02 -.320E+02 -.853E-13 0.114E-12 0.192E-12 -.393E+02 0.586E+02 0.320E+02 0.766E-03 0.102E-02 -.395E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.15255 10.57419 4.64777 -0.005140 0.005430 -0.008369
7.71152 7.97124 3.91493 0.011726 -0.003521 0.001634
3.80560 9.14969 3.16643 0.001030 -0.002027 0.002306
19.65306 12.74160 7.54232 -0.004361 0.012255 0.013037
16.75544 11.58800 7.56045 0.007218 0.018473 -0.012758
18.15498 15.48443 7.54072 -0.004574 -0.010381 0.004340
7.77026 9.83484 4.02053 0.010843 0.006032 0.002247
4.75130 10.74441 3.43301 -0.001302 -0.003300 -0.000735
10.51483 10.81907 5.16116 -0.005842 -0.015674 0.002033
13.18980 9.52924 5.17244 0.000186 -0.015126 0.002550
10.94590 8.47642 7.02784 -0.004772 0.001279 -0.007929
18.46841 11.46514 6.82407 -0.004371 -0.000099 0.002408
19.58276 14.47525 6.87054 -0.028857 -0.019961 -0.023727
19.37725 8.41302 6.76949 0.021988 0.008888 0.016852
17.43165 6.38456 5.71340 -0.007422 0.027883 0.014299
17.27772 7.30282 8.63660 0.025660 0.014911 0.085484
8.14925 10.49819 2.55389 -0.002580 -0.013685 0.006303
8.97015 10.23979 5.08511 0.002264 -0.001245 -0.008049
5.48643 11.26003 2.01848 0.001794 -0.009826 0.006747
3.69125 11.96760 3.83610 0.011298 0.002338 0.001058
18.39970 11.63083 5.17937 -0.001026 0.022357 -0.005579
19.05940 9.97039 7.18795 0.008016 -0.003341 -0.001812
19.45241 14.25997 5.21257 0.005161 0.007461 0.010521
21.01062 15.30219 7.10465 0.015518 0.018884 0.003085
11.55715 9.56032 5.78535 -0.004363 0.005526 0.005081
10.07175 9.23265 8.30876 -0.012996 -0.010028 -0.010215
13.84895 11.12304 5.26506 0.000380 0.013897 0.027571
18.01788 7.36955 7.04252 0.001825 -0.018654 -0.058877
18.33440 7.67862 9.94342 -0.041460 -0.029797 -0.044009
18.48186 5.13114 5.15471 0.014581 0.001209 -0.028142
5.80443 10.00207 5.52488 -0.002041 -0.002590 0.001419
6.38762 11.59072 5.01042 0.004493 0.005939 -0.003168
7.38263 10.89869 2.09251 -0.001182 0.003859 -0.007472
7.55714 7.51167 4.90274 -0.002215 -0.004487 -0.001792
8.66352 7.59074 3.51319 -0.011157 0.001929 0.007565
6.90864 7.62884 3.24448 -0.004819 0.001260 -0.000811
3.01015 9.27336 2.41567 -0.002416 0.003053 -0.002997
3.33967 8.79465 4.09921 -0.002813 0.001724 -0.000840
4.47812 8.35376 2.81210 -0.002722 0.000476 0.000617
4.93231 11.72242 1.37034 -0.010673 0.006454 -0.006546
2.84017 11.72009 4.22736 -0.011229 -0.005616 0.007730
11.00611 11.21786 3.81281 0.003548 0.005278 -0.000589
10.48046 11.99529 6.07689 0.001547 0.008741 0.006183
13.91027 8.48108 5.96188 -0.003325 0.000615 -0.006786
13.25318 9.18292 3.72120 -0.001515 -0.005817 -0.008044
10.00085 7.49306 6.42364 0.009047 0.006752 0.001542
12.12926 7.79146 7.61713 0.008235 -0.004030 0.000966
9.12300 9.56218 8.14464 0.003713 -0.003937 -0.001645
10.55185 9.84017 8.96869 0.000860 0.010493 0.007808
14.53496 11.42247 4.57571 0.008228 -0.000039 -0.008299
14.02389 11.56701 6.16447 -0.010870 -0.011566 -0.032314
19.52910 12.77302 8.63896 0.004422 -0.002256 -0.011772
20.67488 12.36629 7.35591 0.011443 0.002668 -0.003174
18.76939 12.47846 4.85182 -0.009726 -0.020055 0.008335
16.76040 11.38913 8.64170 -0.004814 0.000009 0.032204
16.09385 10.84932 7.08308 0.008799 -0.008390 0.007186
16.32260 12.58767 7.39711 0.003848 -0.010583 0.005152
18.13233 16.49267 7.09982 -0.000309 0.008984 -0.003820
18.21664 15.59454 8.63476 -0.001883 0.004480 0.003752
17.19284 15.00077 7.31258 0.009318 0.006734 0.003193
19.69414 15.00791 4.64346 -0.000064 -0.006200 0.002294
21.02128 16.00307 7.77405 0.000858 -0.000550 -0.003591
19.72408 8.31178 5.31844 -0.003464 -0.000147 0.000411
20.55332 8.00534 7.59166 -0.003329 0.002540 -0.002613
16.17804 5.74495 6.20680 0.004865 0.006459 -0.002286
17.18616 7.24230 4.51990 0.002898 -0.001858 0.005025
16.16208 8.29094 8.73196 -0.003420 -0.006865 -0.000126
16.76158 5.91469 8.81463 0.004029 -0.007266 -0.003917
18.53126 8.65024 10.16743 0.004731 0.016360 0.000711
19.14457 7.09602 10.13976 0.006346 0.003493 0.003533
19.22074 5.35237 4.49072 -0.015427 -0.002403 0.004767
18.76862 4.37588 5.77298 -0.002237 -0.013808 0.004856
-----------------------------------------------------------------------------------
total drift: -0.018153 -0.016151 0.026477
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.5104868906 eV
energy without entropy= -383.5604276301 energy(sigma->0) = -383.52713380
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.672 1.492 0.013 2.176
2 0.672 1.505 0.017 2.194
3 0.672 1.504 0.017 2.193
4 0.672 1.493 0.013 2.177
5 0.672 1.505 0.017 2.195
6 0.672 1.504 0.017 2.193
7 0.667 0.959 0.333 1.959
8 0.672 0.958 0.317 1.947
9 0.677 0.961 0.266 1.904
10 0.678 0.984 0.238 1.901
11 0.679 0.981 0.235 1.895
12 0.666 0.960 0.335 1.962
13 0.672 0.959 0.318 1.949
14 0.674 0.966 0.275 1.915
15 0.679 0.981 0.236 1.895
16 0.679 0.979 0.237 1.896
17 1.244 2.949 0.010 4.204
18 1.236 2.970 0.005 4.211
19 1.241 2.954 0.010 4.205
20 1.245 2.944 0.010 4.199
21 1.244 2.949 0.010 4.203
22 1.234 2.978 0.005 4.216
23 1.242 2.952 0.010 4.204
24 1.245 2.944 0.010 4.199
25 0.974 2.194 0.006 3.173
26 0.964 2.234 0.014 3.212
27 0.964 2.235 0.014 3.213
28 0.975 2.196 0.006 3.176
29 0.961 2.240 0.014 3.215
30 0.964 2.233 0.014 3.211
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.148 0.006 0.000 0.154
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 0.161 0.002 0.000 0.163
40 0.154 0.006 0.000 0.160
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 0.151 0.001 0.000 0.152
45 0.151 0.001 0.000 0.152
46 0.152 0.001 0.000 0.153
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 0.160 0.004 0.000 0.164
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 0.148 0.006 0.000 0.154
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 0.152
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 33.10 55.77 3.03 91.90
total amount of memory used by VASP MPI-rank0 563015. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7983. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 735.050
User time (sec): 655.606
System time (sec): 79.444
Elapsed time (sec): 737.708
Maximum memory used (kb): 1305416.
Average memory used (kb): N/A
Minor page faults: 408536
Major page faults: 0
Voluntary context switches: 13140