iterations/neb0_image06_iter60_OUTCAR.out output for 3: !!! 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
terminated
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 10:35:22
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 0.218 0.526 0.330- 31 1.10 32 1.10 8 1.85 7 1.88
2 0.271 0.395 0.284- 34 1.10 35 1.10 36 1.10 7 1.87
3 0.140 0.455 0.232- 37 1.10 39 1.10 38 1.10 8 1.87
4 0.654 0.642 0.482- 52 1.10 53 1.12 12 1.87 13 1.88
5 0.562 0.580 0.518- 57 1.10 56 1.11 55 1.13 12 1.85
6 0.593 0.776 0.479- 59 1.10 60 1.10 58 1.11 13 1.91
7 0.272 0.489 0.289- 18 1.65 17 1.66 2 1.87 1 1.88
8 0.171 0.535 0.250- 20 1.67 19 1.68 1 1.85 3 1.87
9 0.361 0.538 0.364- 42 1.47 43 1.50 18 1.63 25 1.74
10 0.444 0.471 0.343- 44 1.48 45 1.55 27 1.72 25 1.73
11 0.377 0.420 0.489- 46 1.49 47 1.50 26 1.74 25 1.75
12 0.612 0.578 0.445- 22 1.64 21 1.65 5 1.85 4 1.87
13 0.643 0.728 0.435- 23 1.68 24 1.68 4 1.88 6 1.91
14 0.635 0.422 0.430- 63 1.49 64 1.49 22 1.65 28 1.75
15 0.567 0.322 0.359- 66 1.47 65 1.49 30 1.74 28 1.79
16 0.563 0.367 0.555- 68 1.49 67 1.51 29 1.71 28 1.76
17 0.284 0.518 0.189- 33 0.98 7 1.66
18 0.309 0.514 0.362- 9 1.63 7 1.65
19 0.196 0.563 0.157- 40 0.97 8 1.68
20 0.136 0.595 0.280- 41 0.97 8 1.67
21 0.594 0.588 0.342- 54 0.98 12 1.65
22 0.631 0.502 0.459- 12 1.64 14 1.65
23 0.638 0.716 0.325- 61 0.97 13 1.68
24 0.688 0.776 0.448- 62 0.98 13 1.68
25 0.393 0.471 0.400- 10 1.73 9 1.74 11 1.75
26 0.349 0.459 0.576- 49 1.02 48 1.02 11 1.74
27 0.450 0.555 0.322- 50 1.01 51 1.08 10 1.72
28 0.588 0.373 0.449- 14 1.75 16 1.76 15 1.79
29 0.598 0.386 0.642- 70 1.03 69 1.03 16 1.71
30 0.602 0.259 0.321- 72 1.02 71 1.02 15 1.74
31 0.207 0.498 0.389- 1 1.10
32 0.227 0.577 0.354- 1 1.10
33 0.260 0.542 0.160- 17 0.98
34 0.265 0.372 0.350- 2 1.10
35 0.302 0.376 0.257- 2 1.10
36 0.244 0.379 0.239- 2 1.10
37 0.114 0.462 0.182- 3 1.10
38 0.125 0.438 0.294- 3 1.10
39 0.162 0.414 0.209- 3 1.10
40 0.177 0.584 0.113- 19 0.97
41 0.108 0.581 0.306- 20 0.97
42 0.377 0.558 0.274- 9 1.47
43 0.363 0.596 0.427- 9 1.50
44 0.477 0.440 0.402- 10 1.48
45 0.446 0.431 0.255- 10 1.55
46 0.345 0.368 0.455- 11 1.49
47 0.417 0.388 0.529- 11 1.50
48 0.317 0.476 0.566- 26 1.02
49 0.364 0.490 0.620- 26 1.02
50 0.482 0.565 0.314- 27 1.01
51 0.434 0.588 0.369- 27 1.08
52 0.646 0.644 0.554- 4 1.10
53 0.690 0.633 0.475- 4 1.12
54 0.608 0.623 0.307- 21 0.98
55 0.569 0.591 0.591- 5 1.13
56 0.548 0.530 0.508- 5 1.11
57 0.538 0.617 0.493- 5 1.10
58 0.591 0.826 0.451- 6 1.11
59 0.594 0.782 0.552- 6 1.10
60 0.560 0.752 0.465- 6 1.10
61 0.643 0.753 0.285- 23 0.97
62 0.688 0.807 0.499- 24 0.98
63 0.644 0.416 0.333- 14 1.49
64 0.673 0.399 0.485- 14 1.49
65 0.526 0.290 0.393- 15 1.49
66 0.560 0.365 0.280- 15 1.47
67 0.526 0.416 0.565- 16 1.51
68 0.546 0.298 0.566- 16 1.49
69 0.604 0.435 0.658- 29 1.03
70 0.626 0.358 0.656- 29 1.03
71 0.626 0.270 0.276- 30 1.02
72 0.611 0.220 0.360- 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)
0.217939230 0.526224910 0.330105520
0.270586430 0.395429270 0.284002780
0.140316080 0.454972110 0.231985290
0.653733530 0.642040280 0.481977260
0.562298060 0.580451240 0.518252840
0.592514110 0.775579100 0.479456980
0.271601160 0.488901950 0.288858850
0.171487110 0.534753830 0.250179120
0.360807770 0.538215130 0.363552120
0.443595030 0.471028970 0.342711240
0.376863420 0.420010830 0.488501290
0.611908370 0.578166870 0.445190290
0.642842180 0.727920650 0.435183800
0.634562940 0.422434640 0.429971340
0.567199150 0.322326490 0.358962070
0.563207350 0.366691230 0.555257810
0.284185050 0.518144120 0.188660750
0.309036860 0.513761470 0.362184190
0.195998250 0.562645100 0.156918770
0.135669940 0.594727700 0.279799350
0.593958250 0.587907890 0.342096650
0.630940290 0.501728390 0.458576410
0.637754610 0.715650850 0.325038750
0.688138660 0.776125580 0.448226180
0.393256710 0.471144310 0.399619570
0.348811920 0.458555420 0.575666510
0.449511490 0.555096850 0.321846280
0.587577910 0.372652710 0.448915880
0.598212490 0.385814700 0.641656000
0.602134280 0.259236470 0.321187010
0.207094860 0.498023110 0.389478160
0.226841520 0.576807390 0.353764000
0.259653410 0.542146250 0.159652060
0.265206210 0.372186650 0.349663270
0.302264520 0.376188240 0.257136130
0.243845420 0.378632770 0.238797010
0.113762060 0.461560280 0.182309430
0.124659700 0.438156360 0.294430830
0.162044490 0.414257750 0.208811530
0.177226050 0.584434310 0.113241740
0.107707450 0.580551120 0.305520380
0.376552650 0.558342620 0.274458220
0.363486790 0.596258040 0.427172050
0.477054940 0.440312510 0.402201910
0.446377730 0.430612550 0.254973160
0.345167790 0.368199750 0.455296110
0.417026170 0.387823900 0.529104610
0.317143250 0.475675110 0.565573490
0.364006240 0.489948400 0.619707600
0.482258060 0.565343910 0.313607380
0.434139720 0.588480120 0.369480560
0.645955560 0.644225560 0.553798670
0.690427780 0.632987140 0.475414580
0.607815580 0.623244540 0.306766780
0.569181970 0.590753230 0.591326520
0.548309850 0.529858900 0.508186400
0.538354130 0.617159130 0.492706040
0.591236120 0.826436610 0.450511880
0.594431370 0.782119630 0.552399070
0.559881540 0.752459670 0.465168480
0.643165140 0.752913430 0.284728970
0.687600900 0.807034040 0.498734710
0.644043610 0.416422460 0.332924520
0.673163640 0.399215260 0.484636010
0.525851260 0.289553810 0.392676460
0.559510020 0.364906360 0.280255140
0.525534320 0.416088970 0.564926850
0.545595560 0.297547460 0.566162760
0.604070610 0.434913280 0.657858350
0.625881130 0.357606810 0.655791470
0.626383950 0.269790770 0.276006150
0.611116240 0.219785820 0.359907280
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)
0.21793923 0.52622491 0.33010552
0.27058643 0.39542927 0.28400278
0.14031608 0.45497211 0.23198529
0.65373353 0.64204028 0.48197726
0.56229806 0.58045124 0.51825284
0.59251411 0.77557910 0.47945698
0.27160116 0.48890195 0.28885885
0.17148711 0.53475383 0.25017912
0.36080777 0.53821513 0.36355212
0.44359503 0.47102897 0.34271124
0.37686342 0.42001083 0.48850129
0.61190837 0.57816687 0.44519029
0.64284218 0.72792065 0.43518380
0.63456294 0.42243464 0.42997134
0.56719915 0.32232649 0.35896207
0.56320735 0.36669123 0.55525781
0.28418505 0.51814412 0.18866075
0.30903686 0.51376147 0.36218419
0.19599825 0.56264510 0.15691877
0.13566994 0.59472770 0.27979935
0.59395825 0.58790789 0.34209665
0.63094029 0.50172839 0.45857641
0.63775461 0.71565085 0.32503875
0.68813866 0.77612558 0.44822618
0.39325671 0.47114431 0.39961957
0.34881192 0.45855542 0.57566651
0.44951149 0.55509685 0.32184628
0.58757791 0.37265271 0.44891588
0.59821249 0.38581470 0.64165600
0.60213428 0.25923647 0.32118701
0.20709486 0.49802311 0.38947816
0.22684152 0.57680739 0.35376400
0.25965341 0.54214625 0.15965206
0.26520621 0.37218665 0.34966327
0.30226452 0.37618824 0.25713613
0.24384542 0.37863277 0.23879701
0.11376206 0.46156028 0.18230943
0.12465970 0.43815636 0.29443083
0.16204449 0.41425775 0.20881153
0.17722605 0.58443431 0.11324174
0.10770745 0.58055112 0.30552038
0.37655265 0.55834262 0.27445822
0.36348679 0.59625804 0.42717205
0.47705494 0.44031251 0.40220191
0.44637773 0.43061255 0.25497316
0.34516779 0.36819975 0.45529611
0.41702617 0.38782390 0.52910461
0.31714325 0.47567511 0.56557349
0.36400624 0.48994840 0.61970760
0.48225806 0.56534391 0.31360738
0.43413972 0.58848012 0.36948056
0.64595556 0.64422556 0.55379867
0.69042778 0.63298714 0.47541458
0.60781558 0.62324454 0.30676678
0.56918197 0.59075323 0.59132652
0.54830985 0.52985890 0.50818640
0.53835413 0.61715913 0.49270604
0.59123612 0.82643661 0.45051188
0.59443137 0.78211963 0.55239907
0.55988154 0.75245967 0.46516848
0.64316514 0.75291343 0.28472897
0.68760090 0.80703404 0.49873471
0.64404361 0.41642246 0.33292452
0.67316364 0.39921526 0.48463601
0.52585126 0.28955381 0.39267646
0.55951002 0.36490636 0.28025514
0.52553432 0.41608897 0.56492685
0.54559556 0.29754746 0.56616276
0.60407061 0.43491328 0.65785835
0.62588113 0.35760681 0.65579147
0.62638395 0.26979077 0.27600615
0.61111624 0.21978582 0.35990728
position of ions in cartesian coordinates (Angst):
6.53817690 10.52449820 4.95158280
8.11759290 7.90858540 4.26004170
4.20948240 9.09944220 3.47977935
19.61200590 12.84080560 7.22965890
16.86894180 11.60902480 7.77379260
17.77542330 15.51158200 7.19185470
8.14803480 9.77803900 4.33288275
5.14461330 10.69507660 3.75268680
10.82423310 10.76430260 5.45328180
13.30785090 9.42057940 5.14066860
11.30590260 8.40021660 7.32751935
18.35725110 11.56333740 6.67785435
19.28526540 14.55841300 6.52775700
19.03688820 8.44869280 6.44957010
17.01597450 6.44652980 5.38443105
16.89622050 7.33382460 8.32886715
8.52555150 10.36288240 2.82991125
9.27110580 10.27522940 5.43276285
5.87994750 11.25290200 2.35378155
4.07009820 11.89455400 4.19699025
17.81874750 11.75815780 5.13144975
18.92820870 10.03456780 6.87864615
19.13263830 14.31301700 4.87558125
20.64415980 15.52251160 6.72339270
11.79770130 9.42288620 5.99429355
10.46435760 9.17110840 8.63499765
13.48534470 11.10193700 4.82769420
17.62733730 7.45305420 6.73373820
17.94637470 7.71629400 9.62484000
18.06402840 5.18472940 4.81780515
6.21284580 9.96046220 5.84217240
6.80524560 11.53614780 5.30646000
7.78960230 10.84292500 2.39478090
7.95618630 7.44373300 5.24494905
9.06793560 7.52376480 3.85704195
7.31536260 7.57265540 3.58195515
3.41286180 9.23120560 2.73464145
3.73979100 8.76312720 4.41646245
4.86133470 8.28515500 3.13217295
5.31678150 11.68868620 1.69862610
3.23122350 11.61102240 4.58280570
11.29657950 11.16685240 4.11687330
10.90460370 11.92516080 6.40758075
14.31164820 8.80625020 6.03302865
13.39133190 8.61225100 3.82459740
10.35503370 7.36399500 6.82944165
12.51078510 7.75647800 7.93656915
9.51429750 9.51350220 8.48360235
10.92018720 9.79896800 9.29561400
14.46774180 11.30687820 4.70411070
13.02419160 11.76960240 5.54220840
19.37866680 12.88451120 8.30698005
20.71283340 12.65974280 7.13121870
18.23446740 12.46489080 4.60150170
17.07545910 11.81506460 8.86989780
16.44929550 10.59717800 7.62279600
16.15062390 12.34318260 7.39059060
17.73708360 16.52873220 6.75767820
17.83294110 15.64239260 8.28598605
16.79644620 15.04919340 6.97752720
19.29495420 15.05826860 4.27093455
20.62802700 16.14068080 7.48102065
19.32130830 8.32844920 4.99386780
20.19490920 7.98430520 7.26954015
15.77553780 5.79107620 5.89014690
16.78530060 7.29812720 4.20382710
15.76602960 8.32177940 8.47390275
16.36786680 5.95094920 8.49244140
18.12211830 8.69826560 9.86787525
18.77643390 7.15213620 9.83687205
18.79151850 5.39581540 4.14009225
18.33348720 4.39571640 5.39860920
--------------------------------------------------------------------------------------------------------
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 563011. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7979. 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 2387
Maximum index for augmentation-charges 1418 (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) : 0.1444226E+04 (-0.4421253E+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 = 14753.69373544
-Hartree energ DENC = -20274.94098509
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.88729626
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02577636
eigenvalues EBANDS = -1104.28934259
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1444.22643256 eV
energy without entropy = 1444.20065620 energy(sigma->0) = 1444.21784044
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 408
total energy-change (2. order) :-0.1208781E+04 (-0.1131760E+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 = 14753.69373544
-Hartree energ DENC = -20274.94098509
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.88729626
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02790269
eigenvalues EBANDS = -2313.07291475
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 235.44498674 eV
energy without entropy = 235.41708404 energy(sigma->0) = 235.43568584
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) :-0.6019164E+03 (-0.5982494E+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 = 14753.69373544
-Hartree energ DENC = -20274.94098509
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.88729626
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01845640
eigenvalues EBANDS = -2914.97983098
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -366.47137579 eV
energy without entropy = -366.48983219 energy(sigma->0) = -366.47752792
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.6563046E+02 (-0.6537433E+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 = 14753.69373544
-Hartree energ DENC = -20274.94098509
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.88729626
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01324828
eigenvalues EBANDS = -2980.60508689
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -432.10183981 eV
energy without entropy = -432.11508809 energy(sigma->0) = -432.10625591
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.1420482E+01 (-0.1418262E+01)
number of electron 183.9999869 magnetization
augmentation part 8.2745497 magnetization
Broyden mixing:
rms(total) = 0.42585E+01 rms(broyden)= 0.42560E+01
rms(prec ) = 0.44185E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14753.69373544
-Hartree energ DENC = -20274.94098509
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.88729626
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01320584
eigenvalues EBANDS = -2982.02552662
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.52232198 eV
energy without entropy = -433.53552782 energy(sigma->0) = -433.52672393
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4564405E+02 (-0.1513239E+02)
number of electron 183.9999894 magnetization
augmentation part 6.3584812 magnetization
Broyden mixing:
rms(total) = 0.20818E+01 rms(broyden)= 0.20810E+01
rms(prec ) = 0.21197E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1425
1.1425
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14753.69373544
-Hartree energ DENC = -20703.26929946
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.10886911
PAW double counting = 10114.75002068 -9969.24398976
entropy T*S EENTRO = 0.04865826
eigenvalues EBANDS = -2528.20796957
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.87826970 eV
energy without entropy = -387.92692796 energy(sigma->0) = -387.89448912
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.3374029E+01 (-0.1311373E+01)
number of electron 183.9999896 magnetization
augmentation part 6.0804549 magnetization
Broyden mixing:
rms(total) = 0.10414E+01 rms(broyden)= 0.10411E+01
rms(prec ) = 0.10667E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2814
1.2814 1.2814
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14753.69373544
-Hartree energ DENC = -20842.84586230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.08653093
PAW double counting = 14965.53078494 -14820.70259658
entropy T*S EENTRO = 0.03044889
eigenvalues EBANDS = -2392.53898728
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.50424035 eV
energy without entropy = -384.53468925 energy(sigma->0) = -384.51438998
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1452361E+01 (-0.2423029E+00)
number of electron 183.9999894 magnetization
augmentation part 6.1702657 magnetization
Broyden mixing:
rms(total) = 0.43171E+00 rms(broyden)= 0.43165E+00
rms(prec ) = 0.45043E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4694
2.2669 1.0706 1.0706
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14753.69373544
-Hartree energ DENC = -20917.41327075
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.10845085
PAW double counting = 17195.81825238 -17051.20661949
entropy T*S EENTRO = 0.02413971
eigenvalues EBANDS = -2320.31827312
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.05187940 eV
energy without entropy = -383.07601910 energy(sigma->0) = -383.05992596
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5596465E+00 (-0.8847984E-01)
number of electron 183.9999894 magnetization
augmentation part 6.1410619 magnetization
Broyden mixing:
rms(total) = 0.12843E+00 rms(broyden)= 0.12829E+00
rms(prec ) = 0.14773E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3338
2.2715 1.1610 0.9513 0.9513
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14753.69373544
-Hartree energ DENC = -21000.13561689
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.24452522
PAW double counting = 18877.37900370 -18733.06278404
entropy T*S EENTRO = 0.02989764
eigenvalues EBANDS = -2240.88269954
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.49223288 eV
energy without entropy = -382.52213052 energy(sigma->0) = -382.50219876
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.5555262E-01 (-0.4558706E-01)
number of electron 183.9999895 magnetization
augmentation part 6.1384614 magnetization
Broyden mixing:
rms(total) = 0.79024E-01 rms(broyden)= 0.78885E-01
rms(prec ) = 0.95966E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2437
2.2685 1.2885 1.0011 1.0011 0.6595
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14753.69373544
-Hartree energ DENC = -21017.90273434
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.67598859
PAW double counting = 18925.11056597 -18780.75759779
entropy T*S EENTRO = 0.03788597
eigenvalues EBANDS = -2223.53622969
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.43668026 eV
energy without entropy = -382.47456623 energy(sigma->0) = -382.44930891
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.3212889E-01 (-0.3318700E-02)
number of electron 183.9999895 magnetization
augmentation part 6.1330847 magnetization
Broyden mixing:
rms(total) = 0.63771E-01 rms(broyden)= 0.63746E-01
rms(prec ) = 0.79819E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3206
2.0638 1.9279 0.9038 0.9038 1.0620 1.0620
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14753.69373544
-Hartree energ DENC = -21031.78565732
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.97816796
PAW double counting = 18950.59335966 -18806.20564286
entropy T*S EENTRO = 0.04691736
eigenvalues EBANDS = -2209.96713720
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.40455137 eV
energy without entropy = -382.45146873 energy(sigma->0) = -382.42019049
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 381
total energy-change (2. order) : 0.1046391E-01 (-0.3346942E-01)
number of electron 183.9999895 magnetization
augmentation part 6.1249124 magnetization
Broyden mixing:
rms(total) = 0.84472E-01 rms(broyden)= 0.84288E-01
rms(prec ) = 0.96856E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2973
2.3359 2.3359 1.1320 1.1320 0.8885 0.6283 0.6283
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14753.69373544
-Hartree energ DENC = -21052.88090117
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.33846536
PAW double counting = 18934.22785400 -18789.77996993
entropy T*S EENTRO = 0.03411928
eigenvalues EBANDS = -2189.26909603
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.39408745 eV
energy without entropy = -382.42820673 energy(sigma->0) = -382.40546055
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.2733533E-01 (-0.2258763E-02)
number of electron 183.9999895 magnetization
augmentation part 6.1276434 magnetization
Broyden mixing:
rms(total) = 0.50295E-01 rms(broyden)= 0.50285E-01
rms(prec ) = 0.59992E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3121
2.5423 2.5423 1.1225 1.1225 0.9058 0.9058 0.6778 0.6778
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14753.69373544
-Hartree energ DENC = -21065.65562175
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.52872047
PAW double counting = 18922.29857253 -18777.81252658
entropy T*S EENTRO = 0.04640431
eigenvalues EBANDS = -2176.70774215
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.36675212 eV
energy without entropy = -382.41315643 energy(sigma->0) = -382.38222022
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.1770497E-02 (-0.4947722E-02)
number of electron 183.9999895 magnetization
augmentation part 6.1285169 magnetization
Broyden mixing:
rms(total) = 0.32780E-01 rms(broyden)= 0.32552E-01
rms(prec ) = 0.40777E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2697
2.6186 2.6186 1.1043 1.1043 0.9240 0.9240 0.8184 0.6573 0.6573
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14753.69373544
-Hartree energ DENC = -21077.01012890
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.69705578
PAW double counting = 18916.38110989 -18771.88115571
entropy T*S EENTRO = 0.05452554
eigenvalues EBANDS = -2165.54182925
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.36498162 eV
energy without entropy = -382.41950716 energy(sigma->0) = -382.38315680
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) :-0.3649369E-02 (-0.1203335E-02)
number of electron 183.9999895 magnetization
augmentation part 6.1255728 magnetization
Broyden mixing:
rms(total) = 0.28589E-01 rms(broyden)= 0.28498E-01
rms(prec ) = 0.35153E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2744
2.7411 2.7411 1.2701 1.2701 1.0002 1.0002 0.9485 0.6580 0.6580 0.4564
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14753.69373544
-Hartree energ DENC = -21082.46151472
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.74723302
PAW double counting = 18905.52513231 -18761.01687639
entropy T*S EENTRO = 0.05098707
eigenvalues EBANDS = -2160.14903332
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.36863099 eV
energy without entropy = -382.41961806 energy(sigma->0) = -382.38562668
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.7455067E-02 (-0.3976404E-03)
number of electron 183.9999895 magnetization
augmentation part 6.1245262 magnetization
Broyden mixing:
rms(total) = 0.29162E-01 rms(broyden)= 0.29108E-01
rms(prec ) = 0.33593E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1882
2.7203 2.7203 1.2089 1.2089 0.9475 0.9475 0.8034 0.8034 0.6265 0.6265
0.4575
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14753.69373544
-Hartree energ DENC = -21091.68464363
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.83637424
PAW double counting = 18893.70086257 -18749.18512534
entropy T*S EENTRO = 0.04832938
eigenvalues EBANDS = -2151.02732431
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.37608606 eV
energy without entropy = -382.42441544 energy(sigma->0) = -382.39219585
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.9153074E-04 (-0.1915604E-03)
number of electron 183.9999895 magnetization
augmentation part 6.1254919 magnetization
Broyden mixing:
rms(total) = 0.12435E-01 rms(broyden)= 0.12366E-01
rms(prec ) = 0.17294E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2438
3.5004 2.5394 1.4344 1.4344 1.0813 1.0813 0.7834 0.7834 0.6484 0.6484
0.6369 0.3536
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14753.69373544
-Hartree energ DENC = -21092.40860646
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.84575345
PAW double counting = 18894.60343817 -18750.08854121
entropy T*S EENTRO = 0.05144193
eigenvalues EBANDS = -2150.31510449
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.37617759 eV
energy without entropy = -382.42761952 energy(sigma->0) = -382.39332490
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.8908152E-02 (-0.2801617E-03)
number of electron 183.9999895 magnetization
augmentation part 6.1244614 magnetization
Broyden mixing:
rms(total) = 0.14993E-01 rms(broyden)= 0.14982E-01
rms(prec ) = 0.17530E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2921
4.1358 2.4690 1.8784 1.1196 1.1196 1.0785 1.0785 0.8788 0.8788 0.6321
0.6321 0.5597 0.3360
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14753.69373544
-Hartree energ DENC = -21100.78364703
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.91136036
PAW double counting = 18885.24086092 -18740.72022362
entropy T*S EENTRO = 0.05029154
eigenvalues EBANDS = -2142.01916895
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.38508574 eV
energy without entropy = -382.43537728 energy(sigma->0) = -382.40184959
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.6805496E-02 (-0.1612215E-03)
number of electron 183.9999895 magnetization
augmentation part 6.1247104 magnetization
Broyden mixing:
rms(total) = 0.69868E-02 rms(broyden)= 0.69738E-02
rms(prec ) = 0.89258E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3244
4.5545 2.5079 1.8866 1.4417 1.0827 1.0827 1.0373 1.0373 0.8840 0.8840
0.6320 0.6320 0.5407 0.3384
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14753.69373544
-Hartree energ DENC = -21105.18010571
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.93565939
PAW double counting = 18882.56615285 -18738.04358056
entropy T*S EENTRO = 0.05029308
eigenvalues EBANDS = -2137.65575132
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.39189124 eV
energy without entropy = -382.44218432 energy(sigma->0) = -382.40865560
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.8083582E-02 (-0.6944129E-04)
number of electron 183.9999895 magnetization
augmentation part 6.1247628 magnetization
Broyden mixing:
rms(total) = 0.50023E-02 rms(broyden)= 0.49966E-02
rms(prec ) = 0.62721E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4242
5.6445 2.5600 2.3865 1.5203 1.2101 1.2101 0.6332 0.6332 1.0625 1.0625
0.8831 0.8831 0.7853 0.5512 0.3374
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14753.69373544
-Hartree energ DENC = -21107.96402269
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.93941176
PAW double counting = 18881.78017627 -18737.25690999
entropy T*S EENTRO = 0.05072069
eigenvalues EBANDS = -2134.88479190
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.39997482 eV
energy without entropy = -382.45069551 energy(sigma->0) = -382.41688172
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.6811954E-02 (-0.5703245E-04)
number of electron 183.9999895 magnetization
augmentation part 6.1241143 magnetization
Broyden mixing:
rms(total) = 0.58155E-02 rms(broyden)= 0.58039E-02
rms(prec ) = 0.67280E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4729
6.2846 2.8880 2.3662 1.5381 1.3648 1.3648 0.6344 0.6344 0.9602 0.9602
0.9670 0.9670 0.8722 0.8722 0.5555 0.3378
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14753.69373544
-Hartree energ DENC = -21110.39094180
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.94264308
PAW double counting = 18882.91970358 -18738.39583341
entropy T*S EENTRO = 0.04994492
eigenvalues EBANDS = -2132.46774418
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.40678677 eV
energy without entropy = -382.45673169 energy(sigma->0) = -382.42343508
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.3719089E-02 (-0.2305584E-04)
number of electron 183.9999895 magnetization
augmentation part 6.1244761 magnetization
Broyden mixing:
rms(total) = 0.20854E-02 rms(broyden)= 0.20619E-02
rms(prec ) = 0.25836E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4869
6.6425 2.9243 2.3900 1.6383 1.6383 1.2884 0.6344 0.6344 1.0007 1.0007
0.9739 0.9739 0.9815 0.9815 0.6736 0.5628 0.3378
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14753.69373544
-Hartree energ DENC = -21111.17340878
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.93812217
PAW double counting = 18883.95301569 -18739.42903291
entropy T*S EENTRO = 0.05078222
eigenvalues EBANDS = -2131.68542529
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.41050586 eV
energy without entropy = -382.46128808 energy(sigma->0) = -382.42743327
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.2359148E-02 (-0.1108393E-04)
number of electron 183.9999895 magnetization
augmentation part 6.1244230 magnetization
Broyden mixing:
rms(total) = 0.16414E-02 rms(broyden)= 0.16396E-02
rms(prec ) = 0.20191E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5197
7.0286 3.3358 2.2934 1.9222 1.9222 1.1697 1.1033 1.1033 1.0002 1.0002
0.6342 0.6342 0.8959 0.8959 0.7594 0.7594 0.5587 0.3378
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14753.69373544
-Hartree energ DENC = -21111.58878434
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.93621051
PAW double counting = 18885.04617201 -18740.52188743
entropy T*S EENTRO = 0.05058237
eigenvalues EBANDS = -2131.27059917
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.41286501 eV
energy without entropy = -382.46344738 energy(sigma->0) = -382.42972580
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1968683E-02 (-0.1040512E-04)
number of electron 183.9999895 magnetization
augmentation part 6.1245016 magnetization
Broyden mixing:
rms(total) = 0.18804E-02 rms(broyden)= 0.18747E-02
rms(prec ) = 0.21934E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5605
7.5001 3.6268 2.2668 2.2668 1.5867 1.5867 1.2266 1.2266 0.9993 0.9993
0.6342 0.6342 0.8866 0.8866 0.8984 0.8984 0.6235 0.5634 0.3378
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14753.69373544
-Hartree energ DENC = -21111.83352259
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.93251266
PAW double counting = 18886.35964118 -18741.83561671
entropy T*S EENTRO = 0.05091475
eigenvalues EBANDS = -2131.02420403
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.41483369 eV
energy without entropy = -382.46574844 energy(sigma->0) = -382.43180528
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.9583567E-03 (-0.4306708E-05)
number of electron 183.9999895 magnetization
augmentation part 6.1243791 magnetization
Broyden mixing:
rms(total) = 0.78493E-03 rms(broyden)= 0.77978E-03
rms(prec ) = 0.94369E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5897
7.7546 4.1517 2.3018 2.3018 1.7305 1.7305 0.6342 0.6342 1.0171 1.0171
1.1841 1.1841 0.8766 0.8766 0.9991 0.9991 0.8785 0.6214 0.5635 0.3378
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14753.69373544
-Hartree energ DENC = -21111.96887138
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.93099664
PAW double counting = 18886.75629768 -18742.23218190
entropy T*S EENTRO = 0.05073022
eigenvalues EBANDS = -2130.88820435
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.41579205 eV
energy without entropy = -382.46652227 energy(sigma->0) = -382.43270212
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 273
total energy-change (2. order) :-0.7076598E-03 (-0.2486481E-05)
number of electron 183.9999895 magnetization
augmentation part 6.1243622 magnetization
Broyden mixing:
rms(total) = 0.56423E-03 rms(broyden)= 0.56418E-03
rms(prec ) = 0.68193E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6586
8.2896 4.7836 2.5637 2.5637 1.7101 1.7101 1.3173 1.3173 0.6342 0.6342
1.0141 1.0141 1.0632 1.0632 0.9130 0.9130 0.9373 0.8741 0.5644 0.6126
0.3378
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14753.69373544
-Hartree energ DENC = -21112.03859252
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.92997846
PAW double counting = 18887.08037104 -18742.55639445
entropy T*S EENTRO = 0.05076638
eigenvalues EBANDS = -2130.81806965
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.41649971 eV
energy without entropy = -382.46726609 energy(sigma->0) = -382.43342183
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.3482297E-03 (-0.1266307E-05)
number of electron 183.9999895 magnetization
augmentation part 6.1243588 magnetization
Broyden mixing:
rms(total) = 0.34158E-03 rms(broyden)= 0.34104E-03
rms(prec ) = 0.41093E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6692
8.3641 5.0520 2.6242 2.6242 1.9485 1.9485 1.2860 1.2860 0.6342 0.6342
1.0349 1.0349 1.0683 1.0683 0.9076 0.9076 1.0051 0.8905 0.8905 0.5643
0.6120 0.3378
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14753.69373544
-Hartree energ DENC = -21112.08326259
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.92945122
PAW double counting = 18886.90790152 -18742.38383129
entropy T*S EENTRO = 0.05073553
eigenvalues EBANDS = -2130.77328336
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.41684794 eV
energy without entropy = -382.46758347 energy(sigma->0) = -382.43375978
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1352486E-03 (-0.4064831E-06)
number of electron 183.9999895 magnetization
augmentation part 6.1243701 magnetization
Broyden mixing:
rms(total) = 0.33113E-03 rms(broyden)= 0.33100E-03
rms(prec ) = 0.38238E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7054
8.5178 5.4467 2.8364 2.8364 1.9307 1.6560 1.6560 1.2822 1.2822 0.6342
0.6342 0.9989 0.9989 1.1781 1.1781 0.8962 0.8962 1.0511 0.9389 0.8609
0.5644 0.6113 0.3378
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14753.69373544
-Hartree energ DENC = -21112.08876346
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.92927328
PAW double counting = 18886.75417725 -18742.23009594
entropy T*S EENTRO = 0.05073625
eigenvalues EBANDS = -2130.76775161
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.41698319 eV
energy without entropy = -382.46771944 energy(sigma->0) = -382.43389527
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.8651663E-04 (-0.4592860E-06)
number of electron 183.9999895 magnetization
augmentation part 6.1243466 magnetization
Broyden mixing:
rms(total) = 0.34000E-03 rms(broyden)= 0.33811E-03
rms(prec ) = 0.38215E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7302
8.6167 5.8207 3.0994 2.4227 2.3746 2.3746 1.6082 1.1905 1.1905 0.6342
0.6342 1.2296 1.2296 1.0054 1.0054 0.9031 0.9031 0.9930 0.9291 0.9291
0.9190 0.5645 0.6095 0.3378
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14753.69373544
-Hartree energ DENC = -21112.09244450
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.92915145
PAW double counting = 18886.61394478 -18742.08987468
entropy T*S EENTRO = 0.05065813
eigenvalues EBANDS = -2130.76394592
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.41706970 eV
energy without entropy = -382.46772784 energy(sigma->0) = -382.43395575
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.4276029E-04 (-0.2138893E-06)
number of electron 183.9999895 magnetization
augmentation part 6.1243359 magnetization
Broyden mixing:
rms(total) = 0.28329E-03 rms(broyden)= 0.28325E-03
rms(prec ) = 0.31342E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7512
8.6703 6.3052 3.7802 2.7114 2.2999 1.7333 1.7333 1.2273 1.2273 1.2883
1.2883 0.6342 0.6342 0.9993 0.9993 1.1900 0.9024 0.9024 1.0020 1.0020
0.8686 0.8686 0.3378 0.5645 0.6100
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14753.69373544
-Hartree energ DENC = -21112.10039324
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.92926118
PAW double counting = 18886.67592268 -18742.15191830
entropy T*S EENTRO = 0.05066997
eigenvalues EBANDS = -2130.75609579
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.41711246 eV
energy without entropy = -382.46778244 energy(sigma->0) = -382.43400246
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1462797E-04 (-0.1079227E-06)
number of electron 183.9999895 magnetization
augmentation part 6.1243428 magnetization
Broyden mixing:
rms(total) = 0.11368E-03 rms(broyden)= 0.11302E-03
rms(prec ) = 0.12515E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7485
8.6660 6.4307 3.7855 2.5323 2.3226 2.3226 1.2857 1.2857 1.5357 1.5357
0.6342 0.6342 0.9968 0.9968 1.2113 1.1364 1.1364 0.9112 0.9112 0.9304
0.9304 0.9663 0.8498 0.3378 0.5645 0.6102
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14753.69373544
-Hartree energ DENC = -21112.10432181
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.92923034
PAW double counting = 18886.59774378 -18742.07372718
entropy T*S EENTRO = 0.05069205
eigenvalues EBANDS = -2130.75218530
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.41712709 eV
energy without entropy = -382.46781915 energy(sigma->0) = -382.43402444
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.9375737E-05 (-0.6433360E-07)
number of electron 183.9999895 magnetization
augmentation part 6.1243428 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14753.69373544
-Hartree energ DENC = -21112.10803930
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.92922797
PAW double counting = 18886.60531025 -18742.08127999
entropy T*S EENTRO = 0.05070548
eigenvalues EBANDS = -2130.74850192
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.41713647 eV
energy without entropy = -382.46784195 energy(sigma->0) = -382.43403829
--------------------------------------------------------------------------------------------------------
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 -57.5104 2 -57.4317 3 -57.9454 4 -57.7879 5 -57.4742
6 -58.0366 7 -93.0626 8 -93.4551 9 -93.0467 10 -92.8990
11 -92.7936 12 -93.1452 13 -93.6730 14 -93.1075 15 -92.9125
16 -92.7343 17 -79.3970 18 -79.7792 19 -80.4116 20 -80.1865
21 -79.7091 22 -79.7414 23 -80.4203 24 -80.2359 25 -71.9379
26 -72.2047 27 -72.3711 28 -71.9115 29 -72.1431 30 -72.3237
31 -41.6809 32 -41.5748 33 -43.4439 34 -41.1962 35 -41.1636
36 -41.2626 37 -41.7660 38 -41.8045 39 -41.7260 40 -44.7649
41 -44.6755 42 -39.8131 43 -39.9622 44 -39.8639 45 -39.6852
46 -39.6333 47 -39.7756 48 -42.8345 49 -42.8792 50 -43.0921
51 -42.7684 52 -41.8789 53 -41.6366 54 -43.8038 55 -41.1601
56 -41.2461 57 -41.3116 58 -41.7335 59 -41.7702 60 -41.6933
61 -44.7245 62 -44.5793 63 -39.9440 64 -39.7117 65 -39.9441
66 -39.9988 67 -39.5592 68 -39.8033 69 -42.7979 70 -42.8051
71 -43.0308 72 -43.0560
E-fermi : -5.1504 XC(G=0): -1.0299 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.9812 2.00000
2 -24.9435 2.00000
3 -24.4291 2.00000
4 -24.4159 2.00000
5 -24.2446 2.00000
6 -24.1598 2.00000
7 -23.6774 2.00000
8 -23.6208 2.00000
9 -20.7666 2.00000
10 -20.4561 2.00000
11 -20.2944 2.00000
12 -20.2732 2.00000
13 -19.4909 2.00000
14 -19.4143 2.00000
15 -17.2429 2.00000
16 -17.2301 2.00000
17 -16.7784 2.00000
18 -16.6968 2.00000
19 -16.2907 2.00000
20 -16.2670 2.00000
21 -13.6477 2.00000
22 -13.6026 2.00000
23 -13.3569 2.00000
24 -13.2676 2.00000
25 -12.8862 2.00000
26 -12.7281 2.00000
27 -12.4794 2.00000
28 -12.4613 2.00000
29 -12.3352 2.00000
30 -12.2424 2.00000
31 -11.8197 2.00000
32 -11.6352 2.00000
33 -11.4979 2.00000
34 -11.4324 2.00000
35 -11.2102 2.00000
36 -11.1474 2.00000
37 -10.5197 2.00000
38 -10.3799 2.00000
39 -10.2869 2.00000
40 -10.1756 2.00000
41 -10.0236 2.00000
42 -9.9203 2.00000
43 -9.7725 2.00000
44 -9.7404 2.00000
45 -9.6283 2.00000
46 -9.5783 2.00000
47 -9.5267 2.00000
48 -9.4378 2.00000
49 -9.3994 2.00000
50 -9.2983 2.00000
51 -9.2672 2.00000
52 -9.1270 2.00000
53 -9.1023 2.00000
54 -9.0497 2.00000
55 -8.9686 2.00000
56 -8.9552 2.00000
57 -8.8191 2.00000
58 -8.7063 2.00000
59 -8.6223 2.00000
60 -8.5784 2.00000
61 -8.5340 2.00000
62 -8.4174 2.00000
63 -8.2309 2.00000
64 -8.1605 2.00000
65 -8.0739 2.00000
66 -8.0406 2.00000
67 -7.9237 2.00000
68 -7.8630 2.00000
69 -7.8443 2.00000
70 -7.7769 2.00000
71 -7.6867 2.00000
72 -7.5467 2.00000
73 -7.4431 2.00000
74 -7.3698 2.00000
75 -7.2129 2.00000
76 -7.1928 2.00000
77 -7.1684 2.00000
78 -7.0077 2.00000
79 -6.9332 2.00000
80 -6.9039 2.00000
81 -6.7495 2.00000
82 -6.7424 2.00000
83 -6.5834 2.00000
84 -6.5708 2.00000
85 -6.0907 2.00000
86 -5.9712 2.00000
87 -5.9537 2.00000
88 -5.6795 2.00118
89 -5.4352 2.06171
90 -5.3545 2.05432
91 -5.3170 1.99607
92 -5.2815 1.88672
93 -0.8411 -0.00000
94 -0.7459 -0.00000
95 -0.4257 -0.00000
96 -0.3217 -0.00000
97 -0.2797 -0.00000
98 -0.1347 -0.00000
99 -0.1209 -0.00000
100 -0.0210 -0.00000
101 0.1362 -0.00000
102 0.1677 -0.00000
103 0.2570 0.00000
104 0.3011 0.00000
105 0.3616 0.00000
106 0.3912 0.00000
107 0.4977 0.00000
108 0.5079 0.00000
109 0.5416 0.00000
110 0.5578 0.00000
111 0.5783 0.00000
112 0.6529 0.00000
113 0.6855 0.00000
114 0.7099 0.00000
115 0.7378 0.00000
116 0.7836 0.00000
117 0.7966 0.00000
118 0.8190 0.00000
119 0.8402 0.00000
120 0.8732 0.00000
121 0.8812 0.00000
122 0.9177 0.00000
123 0.9560 0.00000
124 1.0120 0.00000
125 1.0210 0.00000
126 1.0646 0.00000
127 1.0786 0.00000
128 1.1044 0.00000
129 1.1260 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
10.176 13.531 0.001 0.003 -0.001 -0.004 -0.010 0.003
13.531 17.992 0.002 0.004 -0.001 -0.005 -0.014 0.003
0.001 0.002 -4.312 0.002 -0.003 8.437 -0.003 0.005
0.003 0.004 0.002 -4.310 0.001 -0.003 8.433 -0.001
-0.001 -0.001 -0.003 0.001 -4.306 0.005 -0.001 8.425
-0.004 -0.005 8.437 -0.003 0.005 -18.644 0.005 -0.010
-0.010 -0.014 -0.003 8.433 -0.001 0.005 -18.636 0.003
0.003 0.003 0.005 -0.001 8.425 -0.010 0.003 -18.621
total augmentation occupancy for first ion, spin component: 1
7.329 -3.117 0.098 0.194 -0.023 0.015 0.030 -0.004
-3.117 1.354 -0.074 -0.156 0.023 -0.008 -0.017 0.002
0.098 -0.074 1.590 -0.003 -0.006 0.137 -0.004 0.006
0.194 -0.156 -0.003 1.595 0.011 -0.003 0.133 -0.001
-0.023 0.023 -0.006 0.011 1.620 0.006 -0.001 0.126
0.015 -0.008 0.137 -0.003 0.006 0.012 -0.001 0.001
0.030 -0.017 -0.004 0.133 -0.001 -0.001 0.011 -0.000
-0.004 0.002 0.006 -0.001 0.126 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 4716.83721 4311.31410 5725.53007 577.26499 -525.76956 1187.49310
Hartree 6686.23883 6433.15525 7992.71916 523.74878 -442.14900 1165.66598
E(xc) -723.21487 -723.80118 -723.75589 0.06346 -0.23965 -0.22798
Local -13381.99876-12735.76298-15697.95192 -1102.41629 945.66222 -2357.99819
n-local -64.51578 -60.49153 -62.84998 -0.98565 -0.11974 -0.77821
augment 10.70450 10.31365 9.83286 -0.12709 1.50173 -0.04506
Kinetic 2737.34649 2738.73445 2728.97105 4.75832 17.24895 6.63089
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -5.8396374 -13.7754917 -14.7418854 2.3065188 -3.8650462 0.7405204
in kB -1.0395705 -2.4523089 -2.6243461 0.4106058 -0.6880544 0.1318272
external PRESSURE = -2.0387418 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 9000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.620E+02 0.185E+03 0.245E+02 -.616E+02 -.182E+03 -.241E+02 -.362E+00 -.293E+01 -.383E+00 0.117E-03 -.250E-04 0.166E-04
0.157E+03 0.113E+03 0.275E+02 -.155E+03 -.111E+03 -.273E+02 -.189E+01 -.254E+01 -.163E+00 -.411E-05 0.804E-05 0.544E-05
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0.666E+02 -.592E+02 -.130E+03 -.641E+02 0.595E+02 0.130E+03 -.254E+01 -.118E+00 0.156E+01 -.195E-03 0.105E-03 0.531E-04
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0.857E+02 -.199E+02 -.281E+02 -.923E+02 0.220E+02 0.270E+02 0.664E+01 -.232E+01 0.989E+00 0.250E-04 0.136E-04 0.244E-06
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-.356E+02 -.550E+02 0.891E+02 0.390E+02 0.610E+02 -.935E+02 -.335E+01 -.589E+01 0.458E+01 -.895E-04 -.930E-04 0.224E-04
-.617E+00 -.219E+02 -.830E+02 0.122E+01 0.225E+02 0.868E+02 -.849E+00 -.910E+00 -.475E+01 -.342E-04 0.204E-04 0.439E-04
0.360E+02 0.338E+02 -.187E+02 -.382E+02 -.385E+02 0.184E+02 0.203E+01 0.489E+01 0.747E+00 -.651E-04 0.408E-04 0.859E-05
0.526E+02 -.522E+02 -.516E+01 -.564E+02 0.559E+02 0.338E+01 0.357E+01 -.360E+01 0.193E+01 -.698E-04 0.115E-04 -.611E-05
0.126E+02 -.812E+02 0.141E+02 -.128E+02 0.859E+02 -.161E+02 0.259E+00 -.488E+01 0.204E+01 -.209E-04 -.551E-04 0.251E-04
0.475E+01 -.364E+02 -.723E+02 -.452E+01 0.370E+02 0.776E+02 -.201E+00 -.656E+00 -.528E+01 -.152E-04 -.240E-04 0.362E-04
0.625E+02 -.146E+02 0.489E+00 -.671E+02 0.123E+02 -.155E+01 0.479E+01 0.218E+01 0.103E+01 -.215E-04 -.240E-04 0.133E-04
-.279E+02 -.867E+02 0.899E+02 0.292E+02 0.928E+02 -.949E+02 -.136E+01 -.614E+01 0.527E+01 -.288E-04 -.805E-04 -.369E-05
-.341E+02 -.835E+02 -.773E+02 0.343E+02 0.884E+02 0.831E+02 -.101E+00 -.516E+01 -.616E+01 -.242E-04 0.326E-04 0.117E-03
-.451E+02 0.149E+02 0.529E+02 0.458E+02 -.151E+02 -.561E+02 -.607E+00 0.208E+00 0.303E+01 0.609E-04 0.828E-04 -.504E-04
-.714E+02 0.288E+02 -.185E+02 0.737E+02 -.298E+02 0.201E+02 -.238E+01 0.916E+00 -.171E+01 0.530E-04 0.147E-04 0.581E-04
0.354E+02 0.451E+02 0.973E-02 -.379E+02 -.464E+02 0.101E+01 0.259E+01 0.139E+01 -.101E+01 -.166E-03 0.110E-04 0.357E-04
0.499E+01 0.819E+00 0.529E+02 -.559E+01 0.119E+01 -.557E+02 0.518E+00 -.185E+01 0.257E+01 -.101E-03 0.128E-03 -.701E-04
0.343E+02 -.204E+01 -.288E+02 -.364E+02 0.381E+01 0.290E+02 0.226E+01 -.193E+01 -.310E+00 -.368E-04 0.427E-04 0.634E-04
0.170E+02 0.582E+02 -.247E+02 -.181E+02 -.611E+02 0.250E+02 0.115E+01 0.285E+01 -.378E+00 -.106E-04 0.139E-04 0.719E-04
-.275E+02 -.558E+02 -.565E+02 0.285E+02 0.621E+02 0.581E+02 -.113E+01 -.665E+01 -.173E+01 -.378E-04 -.195E-03 -.529E-05
-.770E+02 0.561E+02 -.456E+02 0.823E+02 -.598E+02 0.470E+02 -.560E+01 0.387E+01 -.153E+01 -.177E-03 0.141E-03 -.101E-04
-.699E+02 0.122E+02 0.660E+02 0.750E+02 -.107E+02 -.709E+02 -.510E+01 -.147E+01 0.489E+01 0.268E-03 0.987E-04 -.232E-03
-.341E+02 0.853E+02 -.303E+02 0.359E+02 -.909E+02 0.344E+02 -.185E+01 0.566E+01 -.407E+01 0.926E-04 -.259E-03 0.218E-03
-----------------------------------------------------------------------------------------------
0.324E+02 -.518E+02 -.334E+02 0.441E-12 0.199E-12 -.163E-12 -.324E+02 0.518E+02 0.334E+02 -.343E-03 0.219E-02 0.983E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.53818 10.52450 4.95158 0.079511 -0.018544 0.062794
8.11759 7.90859 4.26004 -0.002148 0.019219 0.001956
4.20948 9.09944 3.47978 -0.043365 -0.002559 -0.014932
19.61201 12.84081 7.22966 0.050965 0.490011 -0.063281
16.86894 11.60902 7.77379 -0.033689 0.176427 0.683513
17.77542 15.51158 7.19185 0.139229 -0.052024 0.033896
8.14803 9.77804 4.33288 -0.258096 -0.124940 -0.102953
5.14461 10.69508 3.75269 -0.084068 0.115511 -0.012167
10.82423 10.76430 5.45328 -0.293855 -0.195802 0.212866
13.30785 9.42058 5.14067 -0.345519 -0.769028 -0.025947
11.30590 8.40022 7.32752 -0.177574 -0.059301 0.278121
18.35725 11.56334 6.67785 0.165737 -0.315146 0.142357
19.28527 14.55841 6.52776 -0.011420 0.266650 -0.071167
19.03689 8.44869 6.44957 0.020165 -0.121603 0.300313
17.01597 6.44653 5.38443 0.487317 0.021300 0.587356
16.89622 7.33382 8.32887 -0.274681 0.327006 -0.068997
8.52555 10.36288 2.82991 -0.014008 0.045801 0.104552
9.27111 10.27523 5.43276 -0.433242 -0.064750 0.045670
5.87995 11.25290 2.35378 0.019736 -0.071944 0.090468
4.07010 11.89455 4.19699 0.142623 -0.020058 -0.126341
17.81875 11.75816 5.13145 0.046788 0.035139 -0.309303
18.92821 10.03457 6.87865 0.155768 -0.227809 -0.166195
19.13264 14.31302 4.87558 0.105859 0.014759 -0.018063
20.64416 15.52251 6.72339 -0.225292 0.162008 0.280766
11.79770 9.42289 5.99429 -0.108204 -0.100619 -0.036835
10.46436 9.17111 8.63500 -0.153973 0.211793 -0.134803
13.48534 11.10194 4.82769 -0.002909 1.172036 0.998398
17.62734 7.45305 6.73374 -0.108904 -0.152847 -0.485003
17.94637 7.71629 9.62484 0.578406 0.192267 0.405159
18.06403 5.18473 4.81781 -0.138042 0.165409 0.009492
6.21285 9.96046 5.84217 -0.042840 -0.000381 -0.011960
6.80525 11.53615 5.30646 -0.043144 0.001244 -0.015670
7.78960 10.84293 2.39478 0.012100 -0.030870 0.017016
7.95619 7.44373 5.24495 0.005792 0.036637 -0.021297
9.06794 7.52376 3.85704 -0.017984 0.025565 0.018524
7.31536 7.57266 3.58196 0.038950 -0.003108 0.037362
3.41286 9.23121 2.73464 -0.062488 -0.015329 -0.056411
3.73979 8.76313 4.41646 -0.028138 -0.023752 0.034848
4.86133 8.28515 3.13217 0.047763 0.023672 -0.011717
5.31678 11.68869 1.69863 -0.074310 0.066431 -0.096980
3.23122 11.61102 4.58281 -0.169267 -0.023862 0.068049
11.29658 11.16685 4.11687 -0.348152 0.067908 -0.198360
10.90460 11.92516 6.40758 0.059966 -0.072166 -0.069492
14.31165 8.80625 6.03303 0.371511 -0.127007 0.178855
13.39133 8.61225 3.82460 -0.183997 0.495318 0.551191
10.35503 7.36400 6.82944 0.005854 -0.008882 -0.008753
12.51079 7.75648 7.93657 0.024918 0.085175 -0.178563
9.51430 9.51350 8.48360 0.041782 -0.143288 -0.080826
10.92019 9.79897 9.29561 0.198441 -0.111369 -0.083432
14.46774 11.30688 4.70411 0.505217 0.795995 -0.132960
13.02419 11.76960 5.54221 1.368161 -1.185990 -1.279329
19.37867 12.88451 8.30698 0.249478 0.109833 0.145509
20.71283 12.65974 7.13122 -0.685431 -0.147511 -0.129818
18.23447 12.46489 4.60150 0.026103 0.072107 0.087136
17.07546 11.81506 8.86990 -0.249268 -0.347920 -1.011363
16.44930 10.59718 7.62280 -0.255324 0.205247 0.380868
16.15062 12.34318 7.39059 -0.184646 0.074632 0.152657
17.73708 16.52873 6.75768 0.119291 -0.156094 -0.020940
17.83294 15.64239 8.28599 0.022393 -0.044989 -0.016979
16.79645 15.04919 6.97753 0.206035 -0.127865 -0.033806
19.29495 15.05827 4.27093 -0.025799 -0.078682 0.178581
20.62803 16.14068 7.48102 0.031737 -0.211350 -0.319412
19.32131 8.32845 4.99387 0.061230 -0.007153 -0.118075
20.19491 7.98431 7.26954 -0.003054 -0.132993 -0.095992
15.77554 5.79108 5.89015 0.002998 0.073717 0.007608
16.78530 7.29813 4.20383 -0.077820 0.161592 -0.192209
15.76603 8.32178 8.47390 0.146880 -0.157378 -0.078945
16.36787 5.95095 8.49244 0.054081 -0.069433 -0.026704
18.12212 8.69827 9.86788 -0.114586 -0.388819 -0.110609
18.77643 7.15214 9.83687 -0.298264 0.173932 -0.104233
18.79152 5.39582 4.14009 0.015518 0.032192 -0.018135
18.33349 4.39572 5.39861 -0.034804 -0.003367 0.063078
-----------------------------------------------------------------------------------
total drift: -0.006569 -0.012762 0.015684
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -382.4171364683 eV
energy without entropy= -382.4678419455 energy(sigma->0) = -382.43403829
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.499 0.013 2.185
2 0.671 1.502 0.017 2.191
3 0.672 1.507 0.017 2.196
4 0.670 1.480 0.013 2.163
5 0.670 1.500 0.017 2.187
6 0.670 1.489 0.017 2.176
7 0.668 0.963 0.334 1.966
8 0.673 0.963 0.320 1.956
9 0.683 0.983 0.282 1.948
10 0.684 0.986 0.240 1.911
11 0.677 0.975 0.233 1.885
12 0.669 0.972 0.345 1.986
13 0.670 0.937 0.304 1.911
14 0.672 0.959 0.271 1.902
15 0.678 0.969 0.225 1.872
16 0.679 0.980 0.240 1.899
17 1.244 2.948 0.010 4.202
18 1.239 2.979 0.006 4.223
19 1.242 2.954 0.010 4.205
20 1.246 2.944 0.011 4.200
21 1.243 2.955 0.010 4.207
22 1.235 2.978 0.005 4.217
23 1.241 2.949 0.010 4.200
24 1.247 2.933 0.010 4.190
25 0.972 2.207 0.006 3.185
26 0.965 2.225 0.014 3.204
27 0.975 2.203 0.015 3.192
28 0.974 2.178 0.006 3.157
29 0.961 2.235 0.014 3.209
30 0.963 2.233 0.014 3.209
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 0.161 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 0.162 0.002 0.000 0.164
38 0.162 0.002 0.000 0.164
39 0.161 0.002 0.000 0.164
40 0.155 0.006 0.000 0.161
41 0.156 0.006 0.000 0.162
42 0.153 0.001 0.000 0.153
43 0.151 0.001 0.000 0.152
44 0.154 0.001 0.000 0.154
45 0.145 0.001 0.000 0.146
46 0.152 0.001 0.000 0.153
47 0.151 0.001 0.000 0.151
48 0.160 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.163 0.004 0.000 0.167
51 0.146 0.003 0.000 0.149
52 0.160 0.002 0.000 0.162
53 0.154 0.002 0.000 0.157
54 0.150 0.006 0.000 0.156
55 0.155 0.002 0.000 0.157
56 0.160 0.002 0.000 0.162
57 0.163 0.002 0.000 0.165
58 0.160 0.002 0.000 0.162
59 0.161 0.002 0.000 0.164
60 0.160 0.002 0.000 0.163
61 0.153 0.006 0.000 0.159
62 0.153 0.006 0.000 0.159
63 0.153 0.001 0.000 0.153
64 0.152 0.001 0.000 0.153
65 0.151 0.001 0.000 0.152
66 0.153 0.001 0.000 0.154
67 0.150 0.001 0.000 0.151
68 0.152 0.001 0.000 0.153
69 0.158 0.004 0.000 0.162
70 0.159 0.004 0.000 0.163
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.166
--------------------------------------------------
tot 33.08 55.69 3.03 91.81
total amount of memory used by VASP MPI-rank0 563011. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7979. 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): 702.049
User time (sec): 631.743
System time (sec): 70.306
Elapsed time (sec): 703.011
Maximum memory used (kb): 1305880.
Average memory used (kb): N/A
Minor page faults: 379298
Major page faults: 0
Voluntary context switches: 12670