./iterations/neb0_image04_iter9_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 2024.09.29 00:07:31
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 0.210 0.528 0.318- 31 1.10 32 1.10 8 1.86 7 1.89
2 0.262 0.398 0.269- 34 1.10 36 1.10 35 1.10 7 1.87
3 0.132 0.457 0.220- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.650 0.638 0.494- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.554 0.580 0.496- 55 1.10 56 1.10 57 1.10 12 1.87
6 0.600 0.775 0.494- 58 1.10 60 1.10 59 1.10 13 1.87
7 0.264 0.491 0.276- 17 1.65 18 1.65 2 1.87 1 1.89
8 0.164 0.536 0.237- 20 1.67 19 1.67 1 1.86 3 1.87
9 0.356 0.540 0.353- 42 1.49 43 1.49 18 1.65 25 1.75
10 0.445 0.475 0.353- 45 1.49 44 1.50 27 1.73 25 1.74
11 0.370 0.423 0.477- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.611 0.574 0.447- 22 1.65 21 1.66 5 1.87 4 1.88
13 0.648 0.725 0.450- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.641 0.422 0.443- 64 1.49 63 1.50 22 1.64 28 1.74
15 0.576 0.320 0.373- 65 1.49 66 1.49 30 1.73 28 1.75
16 0.571 0.366 0.568- 68 1.49 67 1.49 29 1.72 28 1.76
17 0.277 0.524 0.179- 33 0.98 7 1.65
18 0.304 0.511 0.347- 9 1.65 7 1.65
19 0.188 0.562 0.143- 40 0.97 8 1.67
20 0.128 0.597 0.264- 41 0.97 8 1.67
21 0.608 0.583 0.337- 54 0.98 12 1.66
22 0.630 0.500 0.471- 14 1.64 12 1.65
23 0.643 0.714 0.339- 61 0.97 13 1.68
24 0.695 0.766 0.465- 62 0.97 13 1.67
25 0.390 0.477 0.394- 10 1.74 9 1.75 11 1.76
26 0.341 0.461 0.562- 48 1.02 49 1.02 11 1.72
27 0.466 0.555 0.359- 51 1.02 50 1.02 10 1.73
28 0.595 0.369 0.461- 14 1.74 15 1.75 16 1.76
29 0.606 0.385 0.655- 69 1.02 70 1.02 16 1.72
30 0.611 0.258 0.335- 71 1.02 72 1.02 15 1.73
31 0.199 0.499 0.377- 1 1.10
32 0.218 0.579 0.342- 1 1.10
33 0.251 0.544 0.148- 17 0.98
34 0.257 0.375 0.335- 2 1.10
35 0.294 0.379 0.243- 2 1.10
36 0.235 0.380 0.225- 2 1.10
37 0.106 0.463 0.169- 3 1.10
38 0.117 0.439 0.282- 3 1.10
39 0.154 0.417 0.196- 3 1.10
40 0.170 0.585 0.100- 19 0.97
41 0.100 0.585 0.290- 20 0.97
42 0.372 0.560 0.263- 9 1.49
43 0.355 0.599 0.414- 9 1.49
44 0.469 0.423 0.406- 10 1.50
45 0.447 0.458 0.256- 10 1.49
46 0.339 0.374 0.437- 11 1.49
47 0.410 0.389 0.516- 11 1.49
48 0.309 0.477 0.551- 26 1.02
49 0.357 0.491 0.606- 26 1.02
50 0.490 0.570 0.314- 27 1.02
51 0.472 0.577 0.418- 27 1.02
52 0.646 0.640 0.567- 4 1.10
53 0.684 0.619 0.482- 4 1.10
54 0.620 0.625 0.315- 21 0.98
55 0.554 0.571 0.568- 5 1.10
56 0.532 0.543 0.464- 5 1.10
57 0.539 0.630 0.485- 5 1.10
58 0.599 0.826 0.465- 6 1.10
59 0.602 0.781 0.567- 6 1.10
60 0.568 0.751 0.479- 6 1.10
61 0.651 0.751 0.301- 23 0.97
62 0.696 0.801 0.510- 24 0.97
63 0.652 0.417 0.346- 14 1.50
64 0.680 0.401 0.498- 14 1.49
65 0.534 0.288 0.405- 15 1.49
66 0.568 0.363 0.293- 15 1.49
67 0.534 0.415 0.574- 16 1.49
68 0.554 0.297 0.579- 16 1.49
69 0.613 0.433 0.669- 29 1.02
70 0.633 0.356 0.668- 29 1.02
71 0.635 0.269 0.291- 30 1.02
72 0.620 0.220 0.376- 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)
0.210273030 0.527774950 0.318234210
0.262245570 0.397625180 0.269400950
0.132046940 0.456552260 0.219535660
0.649936440 0.638054450 0.494402090
0.553658190 0.580465360 0.496268480
0.599977840 0.775203760 0.494279080
0.264181720 0.490771800 0.276462510
0.163596490 0.536269630 0.237214340
0.355667010 0.540052070 0.352533000
0.444591340 0.475349380 0.352948700
0.370035440 0.422861050 0.476964860
0.610547200 0.574265890 0.446682670
0.647588060 0.724723070 0.449600300
0.640730610 0.421593590 0.442981080
0.575830190 0.320184800 0.372515800
0.570719660 0.366133100 0.567542520
0.276769460 0.523784420 0.178610740
0.304202600 0.511062100 0.347349420
0.188097550 0.562078700 0.142959270
0.128261780 0.597314270 0.264230860
0.608005750 0.582533260 0.336848230
0.630175310 0.499525630 0.470830320
0.643310860 0.713934310 0.339082250
0.695119590 0.766104610 0.465244360
0.390401400 0.477096100 0.394149740
0.340899530 0.460658210 0.562295010
0.466301970 0.555136420 0.358651940
0.595393080 0.369456000 0.461047010
0.605939090 0.384857500 0.654508930
0.610874910 0.257513130 0.335180270
0.198682220 0.499143720 0.376682420
0.218140030 0.578589860 0.342394840
0.251280380 0.543994600 0.147850030
0.257094030 0.374594140 0.335199960
0.293958720 0.378534640 0.242672770
0.235482400 0.380491240 0.224738800
0.105535240 0.462742540 0.169453060
0.116505710 0.438788100 0.281720240
0.154452450 0.416733910 0.195898660
0.169588190 0.585183910 0.099773820
0.099860490 0.585011240 0.290269650
0.372055770 0.559942730 0.262709280
0.354547440 0.598782150 0.413509230
0.468881210 0.423218610 0.405796950
0.446967060 0.458116450 0.256495880
0.338567740 0.373718840 0.436634800
0.409516540 0.388603800 0.516173850
0.309296930 0.477151580 0.551388860
0.356889420 0.491055220 0.606296260
0.489632920 0.570113940 0.313639180
0.472222150 0.577399520 0.418422910
0.645795440 0.639598290 0.567487450
0.683989020 0.619330380 0.481977470
0.620445180 0.624864260 0.315036890
0.553577450 0.570512970 0.568192650
0.531962760 0.543288700 0.464372920
0.539007860 0.630283930 0.484868050
0.599213640 0.825617950 0.464874710
0.602023880 0.780694140 0.567243870
0.567897320 0.751030060 0.479102760
0.651285470 0.751353150 0.301114130
0.695523660 0.801107040 0.509835720
0.652280010 0.416575730 0.346161320
0.679946620 0.401239860 0.497743380
0.534085530 0.288222090 0.405329200
0.567666870 0.363065340 0.292890640
0.533521910 0.415485440 0.573763760
0.553539440 0.296634720 0.579201740
0.612521640 0.433473680 0.669383230
0.632973550 0.355778500 0.667601030
0.635484370 0.268580860 0.290919110
0.620400520 0.219720120 0.376432060
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)
0.21027303 0.52777495 0.31823421
0.26224557 0.39762518 0.26940095
0.13204694 0.45655226 0.21953566
0.64993644 0.63805445 0.49440209
0.55365819 0.58046536 0.49626848
0.59997784 0.77520376 0.49427908
0.26418172 0.49077180 0.27646251
0.16359649 0.53626963 0.23721434
0.35566701 0.54005207 0.35253300
0.44459134 0.47534938 0.35294870
0.37003544 0.42286105 0.47696486
0.61054720 0.57426589 0.44668267
0.64758806 0.72472307 0.44960030
0.64073061 0.42159359 0.44298108
0.57583019 0.32018480 0.37251580
0.57071966 0.36613310 0.56754252
0.27676946 0.52378442 0.17861074
0.30420260 0.51106210 0.34734942
0.18809755 0.56207870 0.14295927
0.12826178 0.59731427 0.26423086
0.60800575 0.58253326 0.33684823
0.63017531 0.49952563 0.47083032
0.64331086 0.71393431 0.33908225
0.69511959 0.76610461 0.46524436
0.39040140 0.47709610 0.39414974
0.34089953 0.46065821 0.56229501
0.46630197 0.55513642 0.35865194
0.59539308 0.36945600 0.46104701
0.60593909 0.38485750 0.65450893
0.61087491 0.25751313 0.33518027
0.19868222 0.49914372 0.37668242
0.21814003 0.57858986 0.34239484
0.25128038 0.54399460 0.14785003
0.25709403 0.37459414 0.33519996
0.29395872 0.37853464 0.24267277
0.23548240 0.38049124 0.22473880
0.10553524 0.46274254 0.16945306
0.11650571 0.43878810 0.28172024
0.15445245 0.41673391 0.19589866
0.16958819 0.58518391 0.09977382
0.09986049 0.58501124 0.29026965
0.37205577 0.55994273 0.26270928
0.35454744 0.59878215 0.41350923
0.46888121 0.42321861 0.40579695
0.44696706 0.45811645 0.25649588
0.33856774 0.37371884 0.43663480
0.40951654 0.38860380 0.51617385
0.30929693 0.47715158 0.55138886
0.35688942 0.49105522 0.60629626
0.48963292 0.57011394 0.31363918
0.47222215 0.57739952 0.41842291
0.64579544 0.63959829 0.56748745
0.68398902 0.61933038 0.48197747
0.62044518 0.62486426 0.31503689
0.55357745 0.57051297 0.56819265
0.53196276 0.54328870 0.46437292
0.53900786 0.63028393 0.48486805
0.59921364 0.82561795 0.46487471
0.60202388 0.78069414 0.56724387
0.56789732 0.75103006 0.47910276
0.65128547 0.75135315 0.30111413
0.69552366 0.80110704 0.50983572
0.65228001 0.41657573 0.34616132
0.67994662 0.40123986 0.49774338
0.53408553 0.28822209 0.40532920
0.56766687 0.36306534 0.29289064
0.53352191 0.41548544 0.57376376
0.55353944 0.29663472 0.57920174
0.61252164 0.43347368 0.66938323
0.63297355 0.35577850 0.66760103
0.63548437 0.26858086 0.29091911
0.62040052 0.21972012 0.37643206
position of ions in cartesian coordinates (Angst):
6.30819090 10.55549900 4.77351315
7.86736710 7.95250360 4.04101425
3.96140820 9.13104520 3.29303490
19.49809320 12.76108900 7.41603135
16.60974570 11.60930720 7.44402720
17.99933520 15.50407520 7.41418620
7.92545160 9.81543600 4.14693765
4.90789470 10.72539260 3.55821510
10.67001030 10.80104140 5.28799500
13.33774020 9.50698760 5.29423050
11.10106320 8.45722100 7.15447290
18.31641600 11.48531780 6.70024005
19.42764180 14.49446140 6.74400450
19.22191830 8.43187180 6.64471620
17.27490570 6.40369600 5.58773700
17.12158980 7.32266200 8.51313780
8.30308380 10.47568840 2.67916110
9.12607800 10.22124200 5.21024130
5.64292650 11.24157400 2.14438905
3.84785340 11.94628540 3.96346290
18.24017250 11.65066520 5.05272345
18.90525930 9.99051260 7.06245480
19.29932580 14.27868620 5.08623375
20.85358770 15.32209220 6.97866540
11.71204200 9.54192200 5.91224610
10.22698590 9.21316420 8.43442515
13.98905910 11.10272840 5.37977910
17.86179240 7.38912000 6.91570515
18.17817270 7.69715000 9.81763395
18.32624730 5.15026260 5.02770405
5.96046660 9.98287440 5.65023630
6.54420090 11.57179720 5.13592260
7.53841140 10.87989200 2.21775045
7.71282090 7.49188280 5.02799940
8.81876160 7.57069280 3.64009155
7.06447200 7.60982480 3.37108200
3.16605720 9.25485080 2.54179590
3.49517130 8.77576200 4.22580360
4.63357350 8.33467820 2.93847990
5.08764570 11.70367820 1.49660730
2.99581470 11.70022480 4.35404475
11.16167310 11.19885460 3.94063920
10.63642320 11.97564300 6.20263845
14.06643630 8.46437220 6.08695425
13.40901180 9.16232900 3.84743820
10.15703220 7.47437680 6.54952200
12.28549620 7.77207600 7.74260775
9.27890790 9.54303160 8.27083290
10.70668260 9.82110440 9.09444390
14.68898760 11.40227880 4.70458770
14.16666450 11.54799040 6.27634365
19.37386320 12.79196580 8.51231175
20.51967060 12.38660760 7.22966205
18.61335540 12.49728520 4.72555335
16.60732350 11.41025940 8.52288975
15.95888280 10.86577400 6.96559380
16.17023580 12.60567860 7.27302075
17.97640920 16.51235900 6.97312065
18.06071640 15.61388280 8.50865805
17.03691960 15.02060120 7.18654140
19.53856410 15.02706300 4.51671195
20.86570980 16.02214080 7.64753580
19.56840030 8.33151460 5.19241980
20.39839860 8.02479720 7.46615070
16.02256590 5.76444180 6.07993800
17.03000610 7.26130680 4.39335960
16.00565730 8.30970880 8.60645640
16.60618320 5.93269440 8.68802610
18.37564920 8.66947360 10.04074845
18.98920650 7.11557000 10.01401545
19.06453110 5.37161720 4.36378665
18.61201560 4.39440240 5.64648090
--------------------------------------------------------------------------------------------------------
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 563012. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7980. 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 2385
Maximum index for augmentation-charges 1431 (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) : 0.1449837E+04 (-0.4420320E+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 = 14406.56964819
-Hartree energ DENC = -19923.93232159
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.97120226
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.00998246
eigenvalues EBANDS = -1102.63147846
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1449.83698504 eV
energy without entropy = 1449.82700258 energy(sigma->0) = 1449.83365755
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 435
total energy-change (2. order) :-0.1224385E+04 (-0.1149686E+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 = 14406.56964819
-Hartree energ DENC = -19923.93232159
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.97120226
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05530890
eigenvalues EBANDS = -2327.06183970
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 225.45195024 eV
energy without entropy = 225.39664134 energy(sigma->0) = 225.43351394
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5878445E+03 (-0.5845270E+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 = 14406.56964819
-Hartree energ DENC = -19923.93232159
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.97120226
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02193841
eigenvalues EBANDS = -2914.87300015
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -362.39258070 eV
energy without entropy = -362.41451911 energy(sigma->0) = -362.39989350
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7094715E+02 (-0.7068664E+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 = 14406.56964819
-Hartree energ DENC = -19923.93232159
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.97120226
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03934810
eigenvalues EBANDS = -2985.83756452
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.33973537 eV
energy without entropy = -433.37908348 energy(sigma->0) = -433.35285141
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1587886E+01 (-0.1585447E+01)
number of electron 184.0000092 magnetization
augmentation part 8.2858580 magnetization
Broyden mixing:
rms(total) = 0.42621E+01 rms(broyden)= 0.42597E+01
rms(prec ) = 0.44220E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14406.56964819
-Hartree energ DENC = -19923.93232159
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.97120226
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03961611
eigenvalues EBANDS = -2987.42571857
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.92762142 eV
energy without entropy = -434.96723753 energy(sigma->0) = -434.94082679
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4590457E+02 (-0.1477015E+02)
number of electron 184.0000076 magnetization
augmentation part 6.3932003 magnetization
Broyden mixing:
rms(total) = 0.20810E+01 rms(broyden)= 0.20802E+01
rms(prec ) = 0.21193E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1515
1.1515
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14406.56964819
-Hartree energ DENC = -20352.49536334
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.25722566
PAW double counting = 10126.52167625 -9981.03200781
entropy T*S EENTRO = 0.04905825
eigenvalues EBANDS = -2533.13499672
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.02305393 eV
energy without entropy = -389.07211219 energy(sigma->0) = -389.03940668
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3455674E+01 (-0.1343270E+01)
number of electron 184.0000074 magnetization
augmentation part 6.1011286 magnetization
Broyden mixing:
rms(total) = 0.10396E+01 rms(broyden)= 0.10394E+01
rms(prec ) = 0.10648E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2874
1.2874 1.2874
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14406.56964819
-Hartree energ DENC = -20495.56634655
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.45990410
PAW double counting = 15029.40531133 -14884.63934107
entropy T*S EENTRO = 0.02858603
eigenvalues EBANDS = -2394.06684791
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.56738028 eV
energy without entropy = -385.59596631 energy(sigma->0) = -385.57690896
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1467053E+01 (-0.2058391E+00)
number of electron 184.0000075 magnetization
augmentation part 6.1963288 magnetization
Broyden mixing:
rms(total) = 0.43194E+00 rms(broyden)= 0.43187E+00
rms(prec ) = 0.45112E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4760
2.2779 1.0750 1.0750
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14406.56964819
-Hartree energ DENC = -20568.96151315
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.43397807
PAW double counting = 17247.88928975 -17103.33539204
entropy T*S EENTRO = 0.04213401
eigenvalues EBANDS = -2322.98017736
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.10032693 eV
energy without entropy = -384.14246094 energy(sigma->0) = -384.11437160
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.5452788E+00 (-0.1366741E+00)
number of electron 184.0000074 magnetization
augmentation part 6.1686859 magnetization
Broyden mixing:
rms(total) = 0.13009E+00 rms(broyden)= 0.12995E+00
rms(prec ) = 0.14920E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3227
2.2836 1.1228 0.9421 0.9421
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14406.56964819
-Hartree energ DENC = -20652.18460943
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.63265865
PAW double counting = 18943.72634838 -18799.47988170
entropy T*S EENTRO = 0.02761488
eigenvalues EBANDS = -2243.08853268
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.55504811 eV
energy without entropy = -383.58266299 energy(sigma->0) = -383.56425307
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5277741E-01 (-0.4247570E-01)
number of electron 184.0000075 magnetization
augmentation part 6.1608774 magnetization
Broyden mixing:
rms(total) = 0.99277E-01 rms(broyden)= 0.99112E-01
rms(prec ) = 0.11599E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2097
2.3129 1.1164 1.0099 0.8047 0.8047
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14406.56964819
-Hartree energ DENC = -20669.11339948
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.04830386
PAW double counting = 18991.98091164 -18847.70149697
entropy T*S EENTRO = 0.02938015
eigenvalues EBANDS = -2226.55732368
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50227069 eV
energy without entropy = -383.53165084 energy(sigma->0) = -383.51206408
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.3993893E-01 (-0.1103966E-01)
number of electron 184.0000074 magnetization
augmentation part 6.1572498 magnetization
Broyden mixing:
rms(total) = 0.75131E-01 rms(broyden)= 0.75032E-01
rms(prec ) = 0.91876E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2112
2.2491 1.3875 1.1184 1.1184 0.8778 0.5161
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14406.56964819
-Hartree energ DENC = -20678.70813979
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.26745116
PAW double counting = 19024.65984449 -18880.35661408
entropy T*S EENTRO = 0.04335130
eigenvalues EBANDS = -2217.17957863
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46233176 eV
energy without entropy = -383.50568307 energy(sigma->0) = -383.47678220
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.9574332E-02 (-0.1135850E-01)
number of electron 184.0000074 magnetization
augmentation part 6.1591050 magnetization
Broyden mixing:
rms(total) = 0.93646E-01 rms(broyden)= 0.93425E-01
rms(prec ) = 0.10643E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1424
2.0398 1.9439 1.0649 1.0649 0.7474 0.7474 0.3885
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14406.56964819
-Hartree energ DENC = -20695.61012781
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.53264535
PAW double counting = 19013.28609672 -18868.92219630
entropy T*S EENTRO = 0.04183915
eigenvalues EBANDS = -2200.59236833
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45275743 eV
energy without entropy = -383.49459658 energy(sigma->0) = -383.46670382
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) : 0.2017894E-01 (-0.1322649E-01)
number of electron 184.0000075 magnetization
augmentation part 6.1554128 magnetization
Broyden mixing:
rms(total) = 0.62579E-01 rms(broyden)= 0.62317E-01
rms(prec ) = 0.75386E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1257
2.1551 2.1551 1.0641 1.0641 0.8550 0.8550 0.4284 0.4284
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14406.56964819
-Hartree energ DENC = -20703.53718508
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.67236431
PAW double counting = 19001.70376786 -18857.32215976
entropy T*S EENTRO = 0.04485803
eigenvalues EBANDS = -2192.80557764
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43257849 eV
energy without entropy = -383.47743652 energy(sigma->0) = -383.44753117
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1162801E-01 (-0.5278745E-02)
number of electron 184.0000074 magnetization
augmentation part 6.1529979 magnetization
Broyden mixing:
rms(total) = 0.32980E-01 rms(broyden)= 0.32825E-01
rms(prec ) = 0.43721E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2228
2.6327 2.6327 1.0902 1.0902 0.9290 0.9290 0.8720 0.4148 0.4148
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14406.56964819
-Hartree energ DENC = -20715.18537376
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.86043942
PAW double counting = 18992.19581354 -18847.78949306
entropy T*S EENTRO = 0.04397683
eigenvalues EBANDS = -2181.35766724
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42095048 eV
energy without entropy = -383.46492731 energy(sigma->0) = -383.43560942
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.1935136E-02 (-0.2514568E-02)
number of electron 184.0000074 magnetization
augmentation part 6.1509603 magnetization
Broyden mixing:
rms(total) = 0.36901E-01 rms(broyden)= 0.36791E-01
rms(prec ) = 0.43701E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1979
2.8736 2.6224 1.1245 1.1245 1.0489 0.8944 0.8944 0.5114 0.4425 0.4425
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14406.56964819
-Hartree energ DENC = -20733.38145818
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11962860
PAW double counting = 18968.20219090 -18823.76043022
entropy T*S EENTRO = 0.04588136
eigenvalues EBANDS = -2163.45618158
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41901534 eV
energy without entropy = -383.46489670 energy(sigma->0) = -383.43430913
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.3159946E-02 (-0.1882749E-02)
number of electron 184.0000074 magnetization
augmentation part 6.1512021 magnetization
Broyden mixing:
rms(total) = 0.30203E-01 rms(broyden)= 0.30093E-01
rms(prec ) = 0.35621E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1869
3.2817 2.5240 1.1210 1.1210 1.0715 0.9429 0.9429 0.7105 0.4651 0.4651
0.4101
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14406.56964819
-Hartree energ DENC = -20739.09392229
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18196160
PAW double counting = 18960.66133343 -18816.21434976
entropy T*S EENTRO = 0.04700559
eigenvalues EBANDS = -2157.81555763
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42217529 eV
energy without entropy = -383.46918088 energy(sigma->0) = -383.43784382
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.5044625E-02 (-0.2554098E-03)
number of electron 184.0000074 magnetization
augmentation part 6.1500163 magnetization
Broyden mixing:
rms(total) = 0.14298E-01 rms(broyden)= 0.14253E-01
rms(prec ) = 0.18889E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2544
3.7116 2.5159 1.6171 0.9408 0.9408 1.1342 1.1342 0.8682 0.8682 0.4526
0.4526 0.4173
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14406.56964819
-Hartree energ DENC = -20745.54631227
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.24058729
PAW double counting = 18948.63359685 -18804.18160172
entropy T*S EENTRO = 0.04809414
eigenvalues EBANDS = -2151.43293800
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42721992 eV
energy without entropy = -383.47531406 energy(sigma->0) = -383.44325130
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.1186790E-01 (-0.5035776E-03)
number of electron 184.0000074 magnetization
augmentation part 6.1485876 magnetization
Broyden mixing:
rms(total) = 0.20812E-01 rms(broyden)= 0.20732E-01
rms(prec ) = 0.23697E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2427
3.8480 2.5479 1.8097 0.9712 0.9712 1.2141 1.0479 1.0479 0.6872 0.6872
0.4528 0.4528 0.4176
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14406.56964819
-Hartree energ DENC = -20753.79985915
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29540049
PAW double counting = 18936.81641460 -18792.36361653
entropy T*S EENTRO = 0.05100838
eigenvalues EBANDS = -2143.24978940
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43908782 eV
energy without entropy = -383.49009620 energy(sigma->0) = -383.45609061
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.5560820E-02 (-0.3534106E-03)
number of electron 184.0000074 magnetization
augmentation part 6.1492850 magnetization
Broyden mixing:
rms(total) = 0.11237E-01 rms(broyden)= 0.11223E-01
rms(prec ) = 0.13012E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2677
4.1983 2.6154 2.1404 1.3293 1.0034 1.0034 1.0474 1.0474 0.7753 0.7753
0.4492 0.4492 0.4910 0.4223
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14406.56964819
-Hartree energ DENC = -20756.34433918
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29709332
PAW double counting = 18934.50647374 -18790.05277616
entropy T*S EENTRO = 0.05066655
eigenvalues EBANDS = -2140.71312068
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44464864 eV
energy without entropy = -383.49531518 energy(sigma->0) = -383.46153749
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.5264364E-02 (-0.1464406E-03)
number of electron 184.0000074 magnetization
augmentation part 6.1495192 magnetization
Broyden mixing:
rms(total) = 0.13016E-01 rms(broyden)= 0.12998E-01
rms(prec ) = 0.14175E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2674
4.5375 2.4877 2.2014 1.3933 1.0081 1.0081 0.9031 0.9031 0.8737 0.8737
0.7502 0.7502 0.4510 0.4510 0.4186
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14406.56964819
-Hartree energ DENC = -20758.70803286
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.30313471
PAW double counting = 18934.96406626 -18790.50945134
entropy T*S EENTRO = 0.04996246
eigenvalues EBANDS = -2138.36094600
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44991300 eV
energy without entropy = -383.49987546 energy(sigma->0) = -383.46656715
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.1728731E-02 (-0.9607963E-04)
number of electron 184.0000074 magnetization
augmentation part 6.1498512 magnetization
Broyden mixing:
rms(total) = 0.95500E-02 rms(broyden)= 0.95308E-02
rms(prec ) = 0.10787E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3066
5.1374 2.6105 2.3868 1.1039 1.1039 1.3182 1.1107 1.1107 0.8590 0.8590
0.6901 0.6901 0.6024 0.4499 0.4499 0.4223
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14406.56964819
-Hartree energ DENC = -20759.82727340
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.30957583
PAW double counting = 18935.43475773 -18790.97833145
entropy T*S EENTRO = 0.05063430
eigenvalues EBANDS = -2137.25235852
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45164173 eV
energy without entropy = -383.50227603 energy(sigma->0) = -383.46851983
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.5339118E-02 (-0.4589307E-04)
number of electron 184.0000074 magnetization
augmentation part 6.1493523 magnetization
Broyden mixing:
rms(total) = 0.72599E-02 rms(broyden)= 0.72483E-02
rms(prec ) = 0.82116E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3606
5.9597 2.8483 2.4271 1.3976 1.3976 1.1247 0.9826 0.9826 0.9643 0.9643
0.6740 0.6740 0.7058 0.7058 0.4510 0.4510 0.4205
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14406.56964819
-Hartree energ DENC = -20761.63957167
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.31342388
PAW double counting = 18938.28569820 -18793.82922250
entropy T*S EENTRO = 0.05040434
eigenvalues EBANDS = -2135.44906689
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45698085 eV
energy without entropy = -383.50738519 energy(sigma->0) = -383.47378230
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.3610213E-02 (-0.4508271E-04)
number of electron 184.0000074 magnetization
augmentation part 6.1489834 magnetization
Broyden mixing:
rms(total) = 0.43152E-02 rms(broyden)= 0.42972E-02
rms(prec ) = 0.48718E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3714
6.1937 2.9158 2.3213 1.5023 1.5023 1.2686 1.0484 1.0484 1.0347 1.0347
0.7669 0.7669 0.6617 0.6617 0.6359 0.4509 0.4509 0.4207
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14406.56964819
-Hartree energ DENC = -20762.61481852
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.31311459
PAW double counting = 18940.43585707 -18795.97895507
entropy T*S EENTRO = 0.05011437
eigenvalues EBANDS = -2134.47725728
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46059106 eV
energy without entropy = -383.51070543 energy(sigma->0) = -383.47729585
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.3083592E-02 (-0.1810063E-04)
number of electron 184.0000074 magnetization
augmentation part 6.1492234 magnetization
Broyden mixing:
rms(total) = 0.34435E-02 rms(broyden)= 0.34273E-02
rms(prec ) = 0.39551E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4642
6.8596 3.5057 2.3174 2.3174 1.4395 1.4395 1.1145 1.1145 0.9897 0.9897
0.9720 0.6694 0.6694 0.7223 0.7223 0.6545 0.4510 0.4510 0.4205
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14406.56964819
-Hartree energ DENC = -20762.96376288
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.30655151
PAW double counting = 18941.59317618 -18797.13533592
entropy T*S EENTRO = 0.05029807
eigenvalues EBANDS = -2134.12595540
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46367466 eV
energy without entropy = -383.51397272 energy(sigma->0) = -383.48044068
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.3043820E-02 (-0.2157292E-04)
number of electron 184.0000074 magnetization
augmentation part 6.1492072 magnetization
Broyden mixing:
rms(total) = 0.39772E-02 rms(broyden)= 0.39747E-02
rms(prec ) = 0.43448E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4654
7.4534 3.5165 2.2796 2.2796 1.5157 1.5157 1.1346 1.1346 0.9901 0.9901
0.6685 0.6685 0.9183 0.7154 0.7154 0.7907 0.6996 0.4509 0.4509 0.4205
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14406.56964819
-Hartree energ DENC = -20763.45452627
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.30255898
PAW double counting = 18944.70344654 -18800.24544908
entropy T*S EENTRO = 0.05024703
eigenvalues EBANDS = -2133.63434947
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46671848 eV
energy without entropy = -383.51696551 energy(sigma->0) = -383.48346749
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.5483139E-03 (-0.1993171E-05)
number of electron 184.0000074 magnetization
augmentation part 6.1491332 magnetization
Broyden mixing:
rms(total) = 0.20542E-02 rms(broyden)= 0.20505E-02
rms(prec ) = 0.22565E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4960
7.5957 3.7268 2.4638 2.4638 2.0056 1.0995 1.0995 1.2455 0.9808 0.9808
1.0353 1.0353 0.9158 0.6659 0.6659 0.7286 0.7286 0.6574 0.4510 0.4510
0.4205
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14406.56964819
-Hartree energ DENC = -20763.58661221
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.30246728
PAW double counting = 18944.12879978 -18799.67070272
entropy T*S EENTRO = 0.05021727
eigenvalues EBANDS = -2133.50278998
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46726679 eV
energy without entropy = -383.51748406 energy(sigma->0) = -383.48400588
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.8331625E-03 (-0.5217816E-05)
number of electron 184.0000074 magnetization
augmentation part 6.1489857 magnetization
Broyden mixing:
rms(total) = 0.17408E-02 rms(broyden)= 0.17304E-02
rms(prec ) = 0.19031E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5061
7.8402 4.1926 2.0923 2.0923 1.9111 1.9111 1.2595 1.2595 1.0757 1.0757
0.9769 0.9132 0.9132 0.6683 0.6683 0.8279 0.7324 0.7324 0.6687 0.4510
0.4510 0.4205
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14406.56964819
-Hartree energ DENC = -20763.64262614
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.30178335
PAW double counting = 18944.01214304 -18799.55429903
entropy T*S EENTRO = 0.05031265
eigenvalues EBANDS = -2133.44676762
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46809995 eV
energy without entropy = -383.51841261 energy(sigma->0) = -383.48487084
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 255
total energy-change (2. order) :-0.3774425E-03 (-0.1346482E-05)
number of electron 184.0000074 magnetization
augmentation part 6.1489888 magnetization
Broyden mixing:
rms(total) = 0.79340E-03 rms(broyden)= 0.79145E-03
rms(prec ) = 0.88552E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5373
7.9842 4.7816 2.5306 2.5306 1.9303 1.9303 1.0471 1.0471 1.1256 1.1256
1.0684 0.8820 0.8820 0.6668 0.6668 0.8493 0.8493 0.7468 0.7468 0.4510
0.4510 0.6449 0.4205
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14406.56964819
-Hartree energ DENC = -20763.68672974
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.30074434
PAW double counting = 18944.27150712 -18799.81384357
entropy T*S EENTRO = 0.05022575
eigenvalues EBANDS = -2133.40173507
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46847739 eV
energy without entropy = -383.51870314 energy(sigma->0) = -383.48521931
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 246
total energy-change (2. order) :-0.2531283E-03 (-0.1241918E-05)
number of electron 184.0000074 magnetization
augmentation part 6.1489697 magnetization
Broyden mixing:
rms(total) = 0.39166E-03 rms(broyden)= 0.38900E-03
rms(prec ) = 0.44920E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5484
8.1517 5.0623 2.5618 2.5618 1.9565 1.9565 1.0502 1.0502 1.1735 1.1735
0.9681 0.9681 1.0905 0.6672 0.6672 0.9314 0.9314 0.7340 0.7340 0.7892
0.4510 0.4510 0.6612 0.4205
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14406.56964819
-Hartree energ DENC = -20763.70399356
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.30027574
PAW double counting = 18944.08004750 -18799.62242535
entropy T*S EENTRO = 0.05019347
eigenvalues EBANDS = -2133.38418210
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46873052 eV
energy without entropy = -383.51892399 energy(sigma->0) = -383.48546168
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.1154867E-03 (-0.3738821E-06)
number of electron 184.0000074 magnetization
augmentation part 6.1489444 magnetization
Broyden mixing:
rms(total) = 0.64584E-03 rms(broyden)= 0.64478E-03
rms(prec ) = 0.71896E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5602
8.1578 5.2584 2.5913 2.5913 2.2251 2.2251 1.2060 1.2060 1.1720 1.0357
1.0357 0.9619 0.9619 1.0067 1.0067 0.6668 0.6668 0.7463 0.7463 0.4510
0.4510 0.4205 0.8348 0.7277 0.6518
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14406.56964819
-Hartree energ DENC = -20763.73552265
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.30044624
PAW double counting = 18943.93282060 -18799.47524888
entropy T*S EENTRO = 0.05016506
eigenvalues EBANDS = -2133.35286017
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46884601 eV
energy without entropy = -383.51901107 energy(sigma->0) = -383.48556770
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.9409015E-04 (-0.2955035E-06)
number of electron 184.0000074 magnetization
augmentation part 6.1489686 magnetization
Broyden mixing:
rms(total) = 0.26468E-03 rms(broyden)= 0.26378E-03
rms(prec ) = 0.29822E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5886
8.3978 5.6656 2.9987 2.5146 2.2342 2.2342 1.2402 1.2402 1.2803 1.0757
1.0757 0.9410 0.9410 1.0113 1.0113 1.0267 0.6668 0.6668 0.8181 0.8181
0.7324 0.7324 0.4510 0.4510 0.4205 0.6570
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14406.56964819
-Hartree energ DENC = -20763.75303054
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.30052858
PAW double counting = 18943.68154575 -18799.22398164
entropy T*S EENTRO = 0.05019095
eigenvalues EBANDS = -2133.33554698
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46894010 eV
energy without entropy = -383.51913105 energy(sigma->0) = -383.48567042
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.5556987E-04 (-0.2120036E-06)
number of electron 184.0000074 magnetization
augmentation part 6.1489779 magnetization
Broyden mixing:
rms(total) = 0.23539E-03 rms(broyden)= 0.23522E-03
rms(prec ) = 0.25796E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6043
8.5371 5.8839 3.1531 2.3106 2.1741 2.1741 1.6385 1.6385 1.2016 1.2016
1.0077 1.0077 1.1115 1.1115 0.9535 0.9535 0.6669 0.6669 0.7405 0.7405
0.8514 0.8514 0.4510 0.4510 0.4205 0.7599 0.6584
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14406.56964819
-Hartree energ DENC = -20763.76836410
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.30052898
PAW double counting = 18943.51846883 -18799.06090251
entropy T*S EENTRO = 0.05019771
eigenvalues EBANDS = -2133.32027836
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46899567 eV
energy without entropy = -383.51919338 energy(sigma->0) = -383.48572824
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2694453E-04 (-0.9955013E-07)
number of electron 184.0000074 magnetization
augmentation part 6.1489884 magnetization
Broyden mixing:
rms(total) = 0.11278E-03 rms(broyden)= 0.11243E-03
rms(prec ) = 0.12647E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6426
8.6190 6.1883 3.8674 2.2342 2.2342 2.5658 2.3363 1.2335 1.2335 1.0221
1.0221 1.1615 1.1615 0.9463 0.9463 0.6669 0.6669 1.0107 0.9360 0.9360
0.7384 0.7384 0.4510 0.4510 0.4205 0.7745 0.7745 0.6568
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14406.56964819
-Hartree energ DENC = -20763.77059558
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.30042375
PAW double counting = 18943.57837288 -18799.12078918
entropy T*S EENTRO = 0.05020101
eigenvalues EBANDS = -2133.31798929
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46902261 eV
energy without entropy = -383.51922363 energy(sigma->0) = -383.48575629
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1939944E-04 (-0.9376046E-07)
number of electron 184.0000074 magnetization
augmentation part 6.1489897 magnetization
Broyden mixing:
rms(total) = 0.88173E-04 rms(broyden)= 0.87942E-04
rms(prec ) = 0.97195E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6344
8.7651 6.2508 3.9148 2.5503 2.2711 2.1569 2.1569 1.3668 1.3668 1.1808
1.1808 1.0219 1.0219 0.9556 0.9556 0.6669 0.6669 1.0321 1.0321 1.0010
0.4510 0.4510 0.4205 0.7395 0.7395 0.8439 0.7891 0.7891 0.6581
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14406.56964819
-Hartree energ DENC = -20763.77856873
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.30047627
PAW double counting = 18943.51334558 -18799.05574458
entropy T*S EENTRO = 0.05020746
eigenvalues EBANDS = -2133.31011179
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46904201 eV
energy without entropy = -383.51924947 energy(sigma->0) = -383.48577783
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.3106645E-05 (-0.2840193E-07)
number of electron 184.0000074 magnetization
augmentation part 6.1489897 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14406.56964819
-Hartree energ DENC = -20763.78024548
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.30046647
PAW double counting = 18943.50581055 -18799.04819648
entropy T*S EENTRO = 0.05020746
eigenvalues EBANDS = -2133.30844143
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46904512 eV
energy without entropy = -383.51925258 energy(sigma->0) = -383.48578094
--------------------------------------------------------------------------------------------------------
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 -57.5826 2 -57.4183 3 -57.9648 4 -57.6537 5 -57.5619
6 -58.0269 7 -93.0631 8 -93.5199 9 -93.0456 10 -92.7709
11 -92.7660 12 -93.1839 13 -93.5825 14 -93.1342 15 -92.8185
16 -92.7850 17 -79.3644 18 -79.7058 19 -80.4342 20 -80.2478
21 -79.5182 22 -79.8178 23 -80.5029 24 -80.3101 25 -71.9711
26 -72.2115 27 -72.2391 28 -71.9329 29 -72.1478 30 -72.3231
31 -41.7021 32 -41.6078 33 -43.4088 34 -41.2171 35 -41.1714
36 -41.2785 37 -41.7600 38 -41.7962 39 -41.7286 40 -44.7562
41 -44.6926 42 -39.7530 43 -39.7441 44 -39.6918 45 -39.7708
46 -39.7135 47 -39.7967 48 -42.9138 49 -42.9277 50 -42.9037
51 -42.9704 52 -41.7757 53 -41.6927 54 -43.5406 55 -41.4183
56 -41.3618 57 -41.4899 58 -41.8226 59 -41.8479 60 -41.7954
61 -44.8232 62 -44.7611 63 -39.9068 64 -39.8413 65 -39.8459
66 -39.8188 67 -39.7337 68 -39.7846 69 -42.9047 70 -42.9106
71 -43.0301 72 -43.0452
E-fermi : -5.1770 XC(G=0): -1.0316 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0704 2.00000
2 -25.0113 2.00000
3 -24.5287 2.00000
4 -24.4544 2.00000
5 -24.1617 2.00000
6 -24.0571 2.00000
7 -23.6531 2.00000
8 -23.5250 2.00000
9 -20.5226 2.00000
10 -20.5095 2.00000
11 -20.3255 2.00000
12 -20.3242 2.00000
13 -19.5440 2.00000
14 -19.5402 2.00000
15 -17.3051 2.00000
16 -17.2259 2.00000
17 -16.8250 2.00000
18 -16.6984 2.00000
19 -16.4242 2.00000
20 -16.2748 2.00000
21 -13.7221 2.00000
22 -13.5961 2.00000
23 -13.3783 2.00000
24 -13.2305 2.00000
25 -12.8124 2.00000
26 -12.7549 2.00000
27 -12.5746 2.00000
28 -12.5177 2.00000
29 -12.2636 2.00000
30 -12.1375 2.00000
31 -11.7021 2.00000
32 -11.6234 2.00000
33 -11.4390 2.00000
34 -11.3383 2.00000
35 -11.3056 2.00000
36 -11.2855 2.00000
37 -10.5630 2.00000
38 -10.5187 2.00000
39 -10.2517 2.00000
40 -10.1750 2.00000
41 -10.0202 2.00000
42 -9.9211 2.00000
43 -9.8584 2.00000
44 -9.7826 2.00000
45 -9.6575 2.00000
46 -9.6409 2.00000
47 -9.5514 2.00000
48 -9.5220 2.00000
49 -9.4492 2.00000
50 -9.3918 2.00000
51 -9.2922 2.00000
52 -9.1993 2.00000
53 -9.1598 2.00000
54 -9.1004 2.00000
55 -9.0776 2.00000
56 -8.9399 2.00000
57 -8.8137 2.00000
58 -8.7150 2.00000
59 -8.6400 2.00000
60 -8.6347 2.00000
61 -8.4770 2.00000
62 -8.4441 2.00000
63 -8.2219 2.00000
64 -8.1786 2.00000
65 -8.1110 2.00000
66 -8.0722 2.00000
67 -7.9251 2.00000
68 -7.9231 2.00000
69 -7.8609 2.00000
70 -7.7904 2.00000
71 -7.5311 2.00000
72 -7.4643 2.00000
73 -7.4369 2.00000
74 -7.3508 2.00000
75 -7.1959 2.00000
76 -7.1109 2.00000
77 -7.0630 2.00000
78 -7.0344 2.00000
79 -6.8799 2.00000
80 -6.8508 2.00000
81 -6.7745 2.00000
82 -6.7296 2.00000
83 -6.7105 2.00000
84 -6.5616 2.00000
85 -6.1010 2.00000
86 -6.0512 2.00000
87 -5.9485 2.00000
88 -5.8906 2.00001
89 -5.3867 2.05887
90 -5.3854 2.05786
91 -5.3374 1.98098
92 -5.3122 1.90228
93 -0.8333 -0.00000
94 -0.7637 -0.00000
95 -0.3711 -0.00000
96 -0.3101 -0.00000
97 -0.1953 -0.00000
98 -0.1073 -0.00000
99 -0.0479 -0.00000
100 -0.0136 -0.00000
101 0.1501 0.00000
102 0.2523 0.00000
103 0.2879 0.00000
104 0.3440 0.00000
105 0.3869 0.00000
106 0.4087 0.00000
107 0.5254 0.00000
108 0.5365 0.00000
109 0.5624 0.00000
110 0.6133 0.00000
111 0.6539 0.00000
112 0.6694 0.00000
113 0.6766 0.00000
114 0.7047 0.00000
115 0.7521 0.00000
116 0.7787 0.00000
117 0.8076 0.00000
118 0.8210 0.00000
119 0.8402 0.00000
120 0.8561 0.00000
121 0.9111 0.00000
122 0.9225 0.00000
123 0.9368 0.00000
124 1.0521 0.00000
125 1.0655 0.00000
126 1.0817 0.00000
127 1.0974 0.00000
128 1.1173 0.00000
129 1.1614 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 13.536 0.001 0.003 -0.001 -0.004 -0.010 0.003
13.536 17.999 0.002 0.004 -0.001 -0.005 -0.014 0.005
0.001 0.002 -4.316 0.001 -0.003 8.446 -0.003 0.005
0.003 0.004 0.001 -4.314 0.001 -0.003 8.441 -0.002
-0.001 -0.001 -0.003 0.001 -4.310 0.005 -0.002 8.434
-0.004 -0.005 8.446 -0.003 0.005 -18.662 0.005 -0.009
-0.010 -0.014 -0.003 8.441 -0.002 0.005 -18.653 0.003
0.003 0.005 0.005 -0.002 8.434 -0.009 0.003 -18.640
total augmentation occupancy for first ion, spin component: 1
7.252 -3.073 0.102 0.203 -0.036 0.015 0.032 -0.006
-3.073 1.330 -0.077 -0.160 0.035 -0.008 -0.018 0.004
0.102 -0.077 1.591 -0.000 -0.004 0.137 -0.003 0.005
0.203 -0.160 -0.000 1.587 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 4999.10062 3984.78115 5422.67509 645.94161 -455.58120 1350.68259
Hartree 6974.94921 6118.58819 7670.24310 545.94272 -383.96619 1300.88601
E(xc) -723.90334 -724.19689 -723.99581 0.27414 -0.30275 -0.05666
Local -13965.35379-12092.35138-15060.56612 -1184.00145 817.94429 -2653.38406
n-local -65.22755 -62.98889 -64.75513 -0.04057 -0.17882 -1.38964
augment 10.94044 10.20171 10.08144 -0.36062 1.45549 -0.05178
Kinetic 2746.42780 2742.36704 2722.69742 -7.35494 20.78631 3.60009
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.3038732 -10.8363271 -10.8572659 0.4008844 0.1571205 0.2865578
in kB -1.8342924 -1.9290797 -1.9328073 0.0713653 0.0279706 0.0510129
external PRESSURE = -1.8987265 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
-----------------------------------------------------------------------------------------------
0.978E+02 -.310E+02 -.107E+03 -.967E+02 0.297E+02 0.103E+03 -.113E+01 0.136E+01 0.329E+01 0.873E-04 -.353E-05 0.628E-04
0.566E+02 0.183E+03 0.278E+02 -.563E+02 -.180E+03 -.275E+02 -.315E+00 -.306E+01 -.258E+00 0.143E-03 -.187E-04 -.723E-05
0.153E+03 0.112E+03 0.248E+02 -.152E+03 -.109E+03 -.245E+02 -.165E+01 -.260E+01 -.256E+00 0.729E-04 0.268E-04 0.890E-05
-.130E+03 -.302E+02 -.105E+03 0.127E+03 0.304E+02 0.102E+03 0.270E+01 -.156E+00 0.259E+01 -.980E-04 -.210E-04 -.610E-04
0.714E+02 -.609E+02 -.949E+02 -.685E+02 0.603E+02 0.936E+02 -.283E+01 0.662E+00 0.122E+01 -.263E-03 0.506E-04 -.178E-03
0.530E+02 -.150E+03 -.632E+02 -.508E+02 0.149E+03 0.620E+02 -.222E+01 0.165E+01 0.125E+01 -.717E-04 -.145E-03 0.609E-04
0.833E+02 0.547E+02 -.151E+01 -.855E+02 -.565E+02 -.108E+00 0.220E+01 0.183E+01 0.161E+01 0.149E-03 -.856E-05 0.227E-04
0.116E+03 0.231E+02 -.216E+02 -.116E+03 -.259E+02 0.232E+02 0.174E+00 0.284E+01 -.164E+01 0.614E-04 -.144E-04 0.377E-04
-.235E+02 -.159E+03 0.264E+02 0.252E+02 0.162E+03 -.276E+02 -.164E+01 -.252E+01 0.121E+01 0.412E-03 -.735E-04 -.733E-05
-.471E+02 0.967E+02 0.766E+02 0.487E+02 -.976E+02 -.775E+02 -.151E+01 0.817E+00 0.970E+00 0.885E-04 0.465E-03 0.353E-04
0.167E+02 0.163E+03 -.761E+02 -.169E+02 -.165E+03 0.775E+02 0.220E+00 0.218E+01 -.141E+01 0.285E-03 0.675E-04 -.424E-03
-.355E+02 -.506E+02 -.462E+02 0.337E+02 0.534E+02 0.468E+02 0.172E+01 -.276E+01 -.650E+00 -.139E-03 0.970E-04 -.948E-04
-.414E+02 -.889E+02 -.562E+02 0.394E+02 0.885E+02 0.588E+02 0.200E+01 0.355E+00 -.264E+01 -.966E-04 -.128E-03 -.387E-05
-.209E+03 0.102E+03 0.502E+02 0.211E+03 -.104E+03 -.517E+02 -.193E+01 0.227E+01 0.147E+01 0.192E-03 0.102E-03 -.430E-03
0.531E+02 0.101E+03 0.884E+02 -.549E+02 -.102E+03 -.900E+02 0.186E+01 0.402E+00 0.159E+01 -.665E-04 -.201E-03 -.276E-03
0.746E+02 0.111E+03 -.101E+03 -.760E+02 -.112E+03 0.103E+03 0.140E+01 0.162E+00 -.195E+01 -.664E-03 -.945E-04 -.734E-03
-.866E+02 -.648E+02 0.261E+03 0.123E+03 0.620E+02 -.272E+03 -.360E+02 0.278E+01 0.104E+02 0.204E-03 -.806E-04 0.457E-04
0.750E+02 -.558E+02 -.103E+03 -.819E+02 0.528E+02 0.121E+03 0.688E+01 0.292E+01 -.176E+02 0.428E-03 -.272E-04 -.201E-04
0.639E+02 -.111E+03 0.243E+03 -.300E+02 0.102E+03 -.241E+03 -.338E+02 0.874E+01 -.166E+01 0.149E-03 -.123E-03 0.199E-04
0.233E+03 -.228E+03 -.519E+02 -.217E+03 0.261E+03 0.434E+02 -.159E+02 -.332E+02 0.853E+01 0.139E-03 -.731E-04 0.114E-03
-.337E+02 0.215E+02 0.293E+03 0.184E+02 -.502E+02 -.312E+03 0.153E+02 0.287E+02 0.186E+02 -.174E-03 -.227E-04 0.409E-05
-.207E+03 0.460E+02 -.837E+02 0.212E+03 -.444E+02 0.984E+02 -.534E+01 -.168E+01 -.147E+02 -.352E-04 0.352E-03 -.476E-03
-.857E+02 -.119E+03 0.250E+03 0.750E+02 0.864E+02 -.256E+03 0.106E+02 0.328E+02 0.556E+01 -.102E-03 -.236E-03 -.178E-04
-.309E+03 -.172E+03 -.280E+02 0.335E+03 0.158E+03 0.457E+01 -.263E+02 0.139E+02 0.234E+02 -.222E-03 -.253E-03 0.318E-05
-.522E+01 0.497E+02 -.665E+01 0.499E+01 -.513E+02 0.716E+01 0.153E+00 0.156E+01 -.477E+00 0.492E-03 0.235E-03 -.142E-03
0.971E+02 0.413E+02 -.203E+03 -.959E+02 -.565E+02 0.206E+03 -.113E+01 0.152E+02 -.310E+01 0.150E-03 0.208E-03 -.280E-03
0.139E+02 -.120E+03 0.704E+02 -.278E+02 0.121E+03 -.753E+02 0.139E+02 -.177E+00 0.483E+01 -.586E-03 0.526E-04 -.237E-03
-.396E+02 0.129E+03 -.437E-01 0.385E+02 -.130E+03 0.464E+00 0.111E+01 0.663E+00 -.425E+00 -.129E-03 -.110E-03 -.915E-03
-.677E+02 0.790E+02 -.211E+03 0.544E+02 -.843E+02 0.217E+03 0.133E+02 0.532E+01 -.607E+01 0.298E-03 0.211E-03 -.528E-03
-.729E+02 0.183E+03 0.100E+03 0.591E+02 -.184E+03 -.106E+03 0.138E+02 0.118E+01 0.594E+01 -.577E-04 0.518E-04 -.185E-04
0.438E+02 0.278E+02 -.719E+02 -.455E+02 -.305E+02 0.761E+02 0.162E+01 0.270E+01 -.421E+01 0.964E-05 0.598E-05 0.261E-04
0.898E+01 -.738E+02 -.428E+02 -.784E+01 0.786E+02 0.446E+02 -.114E+01 -.485E+01 -.178E+01 0.157E-04 -.598E-05 0.214E-04
0.452E+02 -.465E+02 0.774E+02 -.513E+02 0.498E+02 -.814E+02 0.613E+01 -.337E+01 0.395E+01 0.225E-04 -.867E-05 -.128E-04
0.264E+02 0.632E+02 -.495E+02 -.271E+02 -.655E+02 0.543E+02 0.715E+00 0.230E+01 -.482E+01 0.350E-04 -.352E-05 -.156E-05
-.364E+02 0.600E+02 0.338E+02 0.410E+02 -.618E+02 -.358E+02 -.465E+01 0.190E+01 0.196E+01 0.371E-04 -.519E-05 0.287E-05
0.493E+02 0.583E+02 0.412E+02 -.531E+02 -.600E+02 -.444E+02 0.386E+01 0.172E+01 0.327E+01 0.325E-04 -.949E-05 -.927E-05
0.716E+02 0.143E+02 0.469E+02 -.755E+02 -.138E+02 -.505E+02 0.388E+01 -.550E+00 0.367E+01 0.721E-05 0.518E-05 -.102E-04
0.564E+02 0.406E+02 -.475E+02 -.587E+02 -.424E+02 0.520E+02 0.227E+01 0.179E+01 -.450E+01 0.576E-05 0.740E-05 0.237E-04
0.283E+01 0.677E+02 0.277E+02 0.416E+00 -.716E+02 -.295E+02 -.325E+01 0.393E+01 0.175E+01 0.240E-04 0.863E-06 -.825E-05
0.642E+02 -.602E+02 0.932E+02 -.687E+02 0.642E+02 -.989E+02 0.458E+01 -.401E+01 0.565E+01 0.104E-04 -.576E-05 -.254E-04
0.113E+03 0.200E+00 -.449E+02 -.120E+03 -.207E+01 0.483E+02 0.736E+01 0.186E+01 -.336E+01 -.834E-05 -.710E-05 0.357E-04
-.122E+02 -.344E+02 0.488E+02 0.132E+02 0.353E+02 -.516E+02 -.102E+01 -.863E+00 0.287E+01 0.846E-04 -.271E-04 0.623E-04
0.829E+01 -.628E+02 -.271E+02 -.835E+01 0.653E+02 0.291E+02 0.599E-01 -.246E+01 -.190E+01 0.754E-04 -.467E-04 -.268E-04
-.124E+02 0.412E+02 -.860E+01 0.138E+02 -.433E+02 0.102E+02 -.149E+01 0.211E+01 -.160E+01 -.746E-04 0.923E-04 -.665E-04
-.639E+01 0.229E+02 0.569E+02 0.652E+01 -.237E+02 -.600E+02 -.142E+00 0.727E+00 0.302E+01 -.200E-05 0.759E-04 0.106E-03
0.262E+02 0.599E+02 -.163E+01 -.281E+02 -.620E+02 0.381E+00 0.194E+01 0.205E+01 0.125E+01 0.531E-04 0.180E-04 -.457E-04
-.164E+02 0.440E+02 -.318E+02 0.189E+02 -.455E+02 0.330E+02 -.247E+01 0.146E+01 -.124E+01 0.244E-04 0.419E-04 -.944E-04
0.862E+02 -.192E+02 -.263E+02 -.930E+02 0.214E+02 0.251E+02 0.675E+01 -.225E+01 0.112E+01 -.112E-03 0.664E-04 -.438E-04
-.184E+02 -.432E+02 -.788E+02 0.218E+02 0.474E+02 0.835E+02 -.338E+01 -.421E+01 -.474E+01 0.844E-04 0.114E-03 0.512E-04
-.407E+02 -.386E+02 0.693E+02 0.456E+02 0.408E+02 -.742E+02 -.490E+01 -.218E+01 0.483E+01 -.250E-03 -.944E-04 0.180E-03
0.156E+01 -.545E+02 -.591E+02 -.457E+00 0.578E+02 0.655E+02 -.120E+01 -.323E+01 -.634E+01 -.936E-04 -.142E-03 -.278E-03
-.208E+02 -.105E+02 -.859E+02 0.203E+02 0.106E+02 0.911E+02 0.552E+00 -.103E+00 -.523E+01 -.269E-04 0.124E-04 -.177E-04
-.941E+02 0.160E+02 -.782E+01 0.990E+02 -.178E+02 0.697E+01 -.490E+01 0.182E+01 0.845E+00 -.381E-04 0.891E-06 -.183E-04
-.369E+02 -.628E+02 0.746E+02 0.398E+02 0.696E+02 -.775E+02 -.299E+01 -.685E+01 0.287E+01 -.175E-04 0.474E-06 -.120E-04
0.137E+02 -.448E+01 -.822E+02 -.138E+02 0.348E+01 0.876E+02 0.660E-01 0.102E+01 -.533E+01 -.559E-04 0.471E-04 -.522E-04
0.387E+02 0.248E+02 0.387E+01 -.420E+02 -.286E+02 -.623E+01 0.323E+01 0.372E+01 0.238E+01 -.970E-04 0.375E-04 -.687E-04
0.394E+02 -.664E+02 -.106E+02 -.415E+02 0.711E+02 0.985E+01 0.214E+01 -.478E+01 0.807E+00 -.457E-04 -.446E-04 -.256E-04
0.109E+02 -.821E+02 0.140E+02 -.111E+02 0.870E+02 -.161E+02 0.170E+00 -.493E+01 0.214E+01 -.159E-04 -.382E-04 0.160E-04
0.401E+01 -.356E+02 -.735E+02 -.378E+01 0.361E+02 0.789E+02 -.228E+00 -.553E+00 -.532E+01 -.182E-04 -.240E-04 0.340E-04
0.618E+02 -.152E+02 -.428E+00 -.665E+02 0.129E+02 -.673E+00 0.473E+01 0.232E+01 0.110E+01 -.204E-04 -.397E-04 0.935E-05
-.357E+02 -.890E+02 0.868E+02 0.377E+02 0.953E+02 -.919E+02 -.204E+01 -.627E+01 0.504E+01 -.145E-04 -.310E-04 -.255E-04
-.376E+02 -.904E+02 -.711E+02 0.379E+02 0.965E+02 0.769E+02 -.352E+00 -.607E+01 -.570E+01 -.224E-04 -.104E-04 0.373E-04
-.470E+02 0.151E+02 0.513E+02 0.477E+02 -.153E+02 -.543E+02 -.723E+00 0.156E+00 0.298E+01 0.159E-04 -.193E-05 -.226E-04
-.716E+02 0.256E+02 -.192E+02 0.741E+02 -.265E+02 0.209E+02 -.243E+01 0.841E+00 -.170E+01 0.673E-04 0.476E-05 -.106E-03
0.370E+02 0.444E+02 0.664E-02 -.396E+02 -.458E+02 0.985E+00 0.263E+01 0.134E+01 -.985E+00 -.134E-04 0.306E-05 -.636E-04
0.648E+01 0.176E+01 0.527E+02 -.702E+01 0.157E-01 -.552E+02 0.537E+00 -.178E+01 0.249E+01 -.232E-04 -.185E-04 0.195E-04
0.363E+02 -.228E+01 -.284E+02 -.387E+02 0.429E+01 0.286E+02 0.232E+01 -.201E+01 -.193E+00 -.160E-03 0.748E-04 -.110E-03
0.181E+02 0.575E+02 -.252E+02 -.192E+02 -.603E+02 0.255E+02 0.110E+01 0.285E+01 -.389E+00 -.934E-04 -.870E-04 -.111E-03
-.287E+02 -.579E+02 -.553E+02 0.301E+02 0.647E+02 0.569E+02 -.133E+01 -.686E+01 -.166E+01 0.795E-04 0.412E-03 0.512E-04
-.761E+02 0.573E+02 -.449E+02 0.818E+02 -.615E+02 0.464E+02 -.567E+01 0.414E+01 -.147E+01 0.333E-03 -.206E-03 0.222E-04
-.705E+02 0.118E+02 0.649E+02 0.756E+02 -.102E+02 -.696E+02 -.515E+01 -.153E+01 0.478E+01 -.565E-04 0.112E-05 0.682E-04
-.352E+02 0.833E+02 -.330E+02 0.372E+02 -.887E+02 0.373E+02 -.194E+01 0.539E+01 -.431E+01 -.313E-04 0.773E-04 -.610E-04
-----------------------------------------------------------------------------------------------
0.389E+02 -.587E+02 -.315E+02 0.163E-12 0.341E-12 0.128E-12 -.389E+02 0.587E+02 0.315E+02 0.373E-03 0.527E-03 -.499E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.30819 10.55550 4.77351 0.008098 -0.002813 -0.010413
7.86737 7.95250 4.04101 0.004796 -0.019390 0.007997
3.96141 9.13105 3.29303 0.001820 -0.007191 -0.003905
19.49809 12.76109 7.41603 0.032922 0.038975 0.011192
16.60975 11.60931 7.44403 0.026402 0.058864 -0.026617
17.99934 15.50408 7.41419 -0.004601 -0.014295 0.002470
7.92545 9.81544 4.14694 0.019630 0.002011 -0.004199
4.90789 10.72539 3.55822 0.006159 -0.024881 0.014429
10.67001 10.80104 5.28800 -0.010705 -0.043221 -0.011861
13.33774 9.50699 5.29423 0.060074 -0.024216 0.028040
11.10106 8.45722 7.15447 0.000420 0.003448 -0.014146
18.31642 11.48532 6.70024 0.013928 0.015883 -0.044746
19.42764 14.49446 6.74400 -0.050268 -0.015157 -0.029088
19.22192 8.43187 6.64472 0.020956 0.013019 -0.015694
17.27491 6.40370 5.58774 0.019357 0.031118 -0.015940
17.12159 7.32266 8.51314 0.008159 -0.022503 0.014920
8.30308 10.47569 2.67916 -0.002095 -0.006754 -0.015913
9.12608 10.22124 5.21024 -0.020124 0.002806 -0.005257
5.64293 11.24157 2.14439 -0.004961 0.008574 -0.012558
3.84785 11.94629 3.96346 -0.014558 0.016152 0.008848
18.24017 11.65067 5.05272 -0.008549 0.020146 0.062734
18.90526 9.99051 7.06245 0.021781 -0.024585 0.003191
19.29933 14.27869 5.08623 0.014412 0.002470 0.011328
20.85359 15.32209 6.97867 0.038099 -0.002490 -0.019319
11.71204 9.54192 5.91225 -0.076831 -0.012800 0.027739
10.22699 9.21316 8.43443 0.003971 -0.000595 0.010942
13.98906 11.10273 5.37978 -0.016563 0.073089 -0.034618
17.86179 7.38912 6.91571 -0.012611 -0.010097 -0.005712
18.17817 7.69715 9.81763 -0.004869 0.008327 -0.002755
18.32625 5.15026 5.02770 -0.006968 -0.004436 0.008533
5.96047 9.98287 5.65024 -0.006748 -0.000892 0.006685
6.54420 11.57180 5.13592 0.001259 0.007393 0.000129
7.53841 10.87989 2.21775 -0.000228 -0.002225 -0.000667
7.71282 7.49188 5.02800 -0.005589 -0.005550 0.010836
8.81876 7.57069 3.64009 -0.001867 0.004203 -0.000404
7.06447 7.60982 3.37108 -0.009182 0.001218 -0.007767
3.16606 9.25485 2.54180 0.002064 0.001357 0.003853
3.49517 8.77576 4.22580 0.001235 0.006847 -0.004928
4.63357 8.33468 2.93848 -0.007366 0.002240 0.002850
5.08765 11.70368 1.49661 -0.000029 0.001329 0.000122
2.99581 11.70022 4.35404 0.003337 -0.007518 0.000692
11.16167 11.19885 3.94064 0.006589 0.010770 -0.015388
10.63642 11.97564 6.20264 -0.002062 0.033107 0.028114
14.06644 8.46437 6.08695 -0.013806 0.015573 -0.018768
13.40901 9.16233 3.84744 -0.017471 -0.046651 -0.075888
10.15703 7.47438 6.54952 0.000761 -0.001722 -0.001901
12.28550 7.77208 7.74261 0.002485 -0.000212 -0.001394
9.27891 9.54303 8.27083 -0.019366 -0.000377 -0.008919
10.70668 9.82110 9.09444 0.002297 0.003538 0.005170
14.68899 11.40228 4.70459 0.004078 -0.034183 -0.076004
14.16666 11.54799 6.27634 -0.092412 0.005378 0.025144
19.37386 12.79197 8.51231 0.002608 -0.002184 -0.003827
20.51967 12.38661 7.22966 0.031900 0.003812 -0.002765
18.61336 12.49729 4.72555 -0.016006 -0.024967 0.010711
16.60732 11.41026 8.52289 0.034670 0.012613 0.105161
15.95888 10.86577 6.96559 0.013803 -0.061332 0.008196
16.17024 12.60568 7.27302 0.024208 -0.022714 0.023475
17.97641 16.51236 6.97312 0.002068 0.005847 -0.000556
18.06072 15.61388 8.50866 0.000891 0.005024 -0.008308
17.03692 15.02060 7.18654 0.009003 0.007087 0.001806
19.53856 15.02706 4.51671 0.000539 -0.004413 0.002121
20.86571 16.02214 7.64754 0.001097 0.030322 0.027522
19.56840 8.33151 5.19242 -0.002946 0.002561 0.018589
20.39840 8.02480 7.46615 -0.002857 0.001718 0.001754
16.02257 5.76444 6.07994 -0.013780 -0.006499 0.006805
17.03001 7.26131 4.39336 0.000881 -0.006035 0.010306
16.00566 8.30971 8.60646 -0.005025 -0.001028 0.006033
16.60618 5.93269 8.68803 0.007522 0.010807 -0.002061
18.37565 8.66947 10.04075 -0.000428 -0.007286 -0.002147
18.98921 7.11557 10.01402 -0.000424 0.002944 0.000747
19.06453 5.37162 4.36379 0.000049 -0.000087 -0.004233
18.61202 4.39440 5.64648 -0.003036 0.000728 -0.010520
-----------------------------------------------------------------------------------
total drift: -0.006144 -0.011544 -0.002062
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.4690451201 eV
energy without entropy= -383.5192525847 energy(sigma->0) = -383.48578094
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.177
2 0.672 1.505 0.017 2.194
3 0.672 1.504 0.017 2.192
4 0.672 1.494 0.013 2.179
5 0.673 1.509 0.017 2.199
6 0.671 1.504 0.017 2.192
7 0.667 0.960 0.333 1.960
8 0.672 0.959 0.318 1.949
9 0.678 0.962 0.266 1.905
10 0.679 0.987 0.240 1.906
11 0.679 0.981 0.235 1.895
12 0.666 0.961 0.336 1.963
13 0.672 0.959 0.318 1.950
14 0.673 0.966 0.274 1.913
15 0.679 0.981 0.236 1.895
16 0.679 0.979 0.236 1.895
17 1.244 2.950 0.010 4.204
18 1.236 2.970 0.005 4.211
19 1.242 2.953 0.010 4.205
20 1.245 2.944 0.010 4.200
21 1.244 2.947 0.010 4.201
22 1.234 2.978 0.005 4.216
23 1.242 2.952 0.010 4.204
24 1.245 2.945 0.010 4.201
25 0.974 2.195 0.006 3.175
26 0.964 2.235 0.014 3.212
27 0.965 2.236 0.014 3.215
28 0.975 2.195 0.006 3.176
29 0.961 2.241 0.014 3.216
30 0.964 2.232 0.014 3.210
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 0.153 0.001 0.000 0.153
44 0.151 0.001 0.000 0.152
45 0.152 0.001 0.000 0.153
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 0.166
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 0.165
56 0.161 0.002 0.000 0.164
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 0.152
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 33.11 55.79 3.03 91.92
total amount of memory used by VASP MPI-rank0 563012. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7980. 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): 732.709
User time (sec): 654.692
System time (sec): 78.017
Elapsed time (sec): 734.120
Maximum memory used (kb): 1300432.
Average memory used (kb): N/A
Minor page faults: 508430
Major page faults: 0
Voluntary context switches: 12526