iterations/neb0_image04_iter75_OUTCAR.out output for 3: !!! 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
terminated
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 14:09:58
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 1.11 32 1.11 8 1.86 7 1.88
2 0.262 0.398 0.269- 36 1.10 34 1.10 35 1.10 7 1.87
3 0.132 0.457 0.219- 39 1.10 38 1.10 37 1.10 8 1.88
4 0.649 0.638 0.495- 53 1.10 52 1.11 13 1.86 12 1.90
5 0.552 0.580 0.492- 55 1.10 56 1.11 57 1.12 12 1.88
6 0.600 0.775 0.495- 58 1.10 60 1.10 59 1.10 13 1.87
7 0.264 0.491 0.276- 17 1.66 18 1.66 2 1.87 1 1.88
8 0.163 0.536 0.237- 20 1.67 19 1.68 1 1.86 3 1.88
9 0.355 0.540 0.352- 43 1.49 42 1.51 18 1.66 25 1.75
10 0.445 0.476 0.354- 45 1.48 44 1.54 27 1.75 25 1.75
11 0.370 0.423 0.478- 47 1.48 46 1.49 26 1.71 25 1.77
12 0.610 0.574 0.445- 22 1.65 21 1.67 5 1.88 4 1.90
13 0.648 0.725 0.450- 24 1.66 23 1.67 4 1.86 6 1.87
14 0.641 0.421 0.443- 63 1.49 64 1.49 22 1.66 28 1.73
15 0.576 0.320 0.373- 65 1.48 66 1.48 30 1.74 28 1.76
16 0.571 0.367 0.568- 67 1.50 68 1.50 29 1.70 28 1.75
17 0.277 0.526 0.179- 33 0.99 7 1.66
18 0.304 0.510 0.348- 9 1.66 7 1.66
19 0.188 0.562 0.143- 40 0.96 8 1.68
20 0.128 0.597 0.263- 41 0.96 8 1.67
21 0.610 0.582 0.335- 54 0.99 12 1.67
22 0.630 0.499 0.471- 12 1.65 14 1.66
23 0.643 0.714 0.340- 61 0.97 13 1.67
24 0.695 0.765 0.465- 62 0.99 13 1.66
25 0.390 0.477 0.394- 10 1.75 9 1.75 11 1.77
26 0.341 0.461 0.562- 49 1.01 48 1.02 11 1.71
27 0.470 0.555 0.365- 51 1.01 50 1.07 10 1.75
28 0.596 0.369 0.462- 14 1.73 16 1.75 15 1.76
29 0.606 0.385 0.654- 69 1.02 70 1.03 16 1.70
30 0.611 0.257 0.336- 72 1.01 71 1.02 15 1.74
31 0.198 0.499 0.377- 1 1.11
32 0.218 0.579 0.342- 1 1.11
33 0.251 0.544 0.148- 17 0.99
34 0.257 0.375 0.335- 2 1.10
35 0.294 0.379 0.242- 2 1.10
36 0.235 0.381 0.224- 2 1.10
37 0.105 0.462 0.169- 3 1.10
38 0.116 0.439 0.281- 3 1.10
39 0.155 0.417 0.195- 3 1.10
40 0.170 0.585 0.100- 19 0.96
41 0.100 0.586 0.289- 20 0.96
42 0.372 0.560 0.261- 9 1.51
43 0.355 0.599 0.413- 9 1.49
44 0.469 0.421 0.408- 10 1.54
45 0.447 0.461 0.258- 10 1.48
46 0.338 0.374 0.436- 11 1.49
47 0.409 0.389 0.516- 11 1.48
48 0.309 0.477 0.551- 26 1.02
49 0.357 0.491 0.606- 26 1.01
50 0.491 0.573 0.312- 27 1.07
51 0.476 0.577 0.424- 27 1.01
52 0.646 0.640 0.568- 4 1.11
53 0.683 0.618 0.482- 4 1.10
54 0.621 0.626 0.315- 21 0.99
55 0.552 0.568 0.564- 5 1.10
56 0.528 0.545 0.461- 5 1.11
57 0.538 0.632 0.484- 5 1.12
58 0.600 0.825 0.465- 6 1.10
59 0.602 0.780 0.568- 6 1.10
60 0.568 0.750 0.479- 6 1.10
61 0.651 0.751 0.302- 23 0.97
62 0.696 0.801 0.510- 24 0.99
63 0.652 0.416 0.346- 14 1.49
64 0.680 0.401 0.497- 14 1.49
65 0.534 0.288 0.406- 15 1.48
66 0.568 0.363 0.294- 15 1.48
67 0.534 0.416 0.573- 16 1.50
68 0.554 0.297 0.580- 16 1.50
69 0.613 0.433 0.670- 29 1.02
70 0.633 0.356 0.668- 29 1.03
71 0.636 0.269 0.292- 30 1.02
72 0.621 0.220 0.378- 30 1.01
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)
0.209966180 0.527775280 0.318373010
0.262092070 0.397616350 0.268732560
0.131736860 0.456575140 0.219101730
0.649003300 0.638073800 0.494958700
0.551904360 0.580155330 0.492471650
0.600324200 0.774975550 0.495043620
0.263660980 0.490697640 0.275816330
0.163416160 0.536350920 0.237118080
0.355263020 0.539859760 0.351999300
0.445246450 0.475600860 0.354421650
0.369720430 0.422566150 0.477755300
0.609729140 0.573527340 0.445300730
0.647520400 0.724570600 0.449792510
0.640902470 0.420953190 0.442623390
0.575905190 0.320102320 0.372987880
0.571209950 0.366556910 0.567585960
0.277034100 0.525611520 0.179294800
0.303723140 0.510378510 0.347502700
0.187824760 0.562149830 0.142509400
0.127718400 0.597399840 0.263047620
0.609640590 0.581689060 0.334821590
0.629601640 0.499198620 0.470925050
0.642864770 0.713896840 0.339854130
0.695179400 0.764995780 0.465428980
0.390312930 0.477086650 0.394059170
0.340846260 0.461422760 0.561663470
0.469719620 0.554613360 0.364754340
0.595604230 0.369261180 0.461653260
0.605807830 0.384711840 0.654042610
0.611251270 0.257131110 0.335965070
0.198345200 0.498866370 0.376761650
0.217719430 0.578846370 0.342448330
0.250991920 0.544095240 0.147661660
0.257090980 0.375213380 0.334906060
0.293912180 0.378964790 0.242142540
0.235334310 0.380593980 0.224371650
0.105121950 0.462412960 0.168820890
0.116293320 0.438505200 0.281363200
0.154504250 0.417083120 0.195350340
0.169673250 0.584889650 0.099576510
0.099720930 0.585912050 0.289415810
0.371774470 0.559962890 0.260987810
0.354529640 0.598786680 0.412945260
0.469360160 0.420984550 0.407937000
0.447222730 0.460588540 0.257780460
0.338394050 0.374014960 0.436175600
0.409195640 0.388972950 0.515572920
0.309034530 0.477151280 0.550870020
0.357281190 0.490653030 0.605674350
0.490598240 0.572640810 0.312468970
0.476210070 0.576909810 0.423764470
0.645963990 0.639711420 0.568374990
0.682609180 0.617906440 0.482013500
0.621127190 0.625723090 0.315281460
0.552148390 0.568467270 0.564090410
0.528112360 0.545042760 0.461079000
0.538088360 0.631626320 0.483550190
0.599563320 0.825204670 0.465176330
0.602162140 0.780364700 0.568246850
0.568464720 0.750314600 0.479280490
0.651409410 0.751404570 0.302030570
0.695810610 0.801161590 0.510463500
0.652497860 0.416379030 0.346488410
0.679981770 0.400925430 0.497441980
0.534489210 0.288179360 0.405810050
0.567962750 0.362831480 0.293737100
0.533693750 0.416167550 0.573308330
0.553611160 0.296717280 0.579616900
0.612905470 0.433127420 0.670183620
0.633272870 0.355751170 0.667850440
0.635930770 0.268729150 0.291627050
0.620834050 0.220015040 0.377556860
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)
0.20996618 0.52777528 0.31837301
0.26209207 0.39761635 0.26873256
0.13173686 0.45657514 0.21910173
0.64900330 0.63807380 0.49495870
0.55190436 0.58015533 0.49247165
0.60032420 0.77497555 0.49504362
0.26366098 0.49069764 0.27581633
0.16341616 0.53635092 0.23711808
0.35526302 0.53985976 0.35199930
0.44524645 0.47560086 0.35442165
0.36972043 0.42256615 0.47775530
0.60972914 0.57352734 0.44530073
0.64752040 0.72457060 0.44979251
0.64090247 0.42095319 0.44262339
0.57590519 0.32010232 0.37298788
0.57120995 0.36655691 0.56758596
0.27703410 0.52561152 0.17929480
0.30372314 0.51037851 0.34750270
0.18782476 0.56214983 0.14250940
0.12771840 0.59739984 0.26304762
0.60964059 0.58168906 0.33482159
0.62960164 0.49919862 0.47092505
0.64286477 0.71389684 0.33985413
0.69517940 0.76499578 0.46542898
0.39031293 0.47708665 0.39405917
0.34084626 0.46142276 0.56166347
0.46971962 0.55461336 0.36475434
0.59560423 0.36926118 0.46165326
0.60580783 0.38471184 0.65404261
0.61125127 0.25713111 0.33596507
0.19834520 0.49886637 0.37676165
0.21771943 0.57884637 0.34244833
0.25099192 0.54409524 0.14766166
0.25709098 0.37521338 0.33490606
0.29391218 0.37896479 0.24214254
0.23533431 0.38059398 0.22437165
0.10512195 0.46241296 0.16882089
0.11629332 0.43850520 0.28136320
0.15450425 0.41708312 0.19535034
0.16967325 0.58488965 0.09957651
0.09972093 0.58591205 0.28941581
0.37177447 0.55996289 0.26098781
0.35452964 0.59878668 0.41294526
0.46936016 0.42098455 0.40793700
0.44722273 0.46058854 0.25778046
0.33839405 0.37401496 0.43617560
0.40919564 0.38897295 0.51557292
0.30903453 0.47715128 0.55087002
0.35728119 0.49065303 0.60567435
0.49059824 0.57264081 0.31246897
0.47621007 0.57690981 0.42376447
0.64596399 0.63971142 0.56837499
0.68260918 0.61790644 0.48201350
0.62112719 0.62572309 0.31528146
0.55214839 0.56846727 0.56409041
0.52811236 0.54504276 0.46107900
0.53808836 0.63162632 0.48355019
0.59956332 0.82520467 0.46517633
0.60216214 0.78036470 0.56824685
0.56846472 0.75031460 0.47928049
0.65140941 0.75140457 0.30203057
0.69581061 0.80116159 0.51046350
0.65249786 0.41637903 0.34648841
0.67998177 0.40092543 0.49744198
0.53448921 0.28817936 0.40581005
0.56796275 0.36283148 0.29373710
0.53369375 0.41616755 0.57330833
0.55361116 0.29671728 0.57961690
0.61290547 0.43312742 0.67018362
0.63327287 0.35575117 0.66785044
0.63593077 0.26872915 0.29162705
0.62083405 0.22001504 0.37755686
position of ions in cartesian coordinates (Angst):
6.29898540 10.55550560 4.77559515
7.86276210 7.95232700 4.03098840
3.95210580 9.13150280 3.28652595
19.47009900 12.76147600 7.42438050
16.55713080 11.60310660 7.38707475
18.00972600 15.49951100 7.42565430
7.90982940 9.81395280 4.13724495
4.90248480 10.72701840 3.55677120
10.65789060 10.79719520 5.27998950
13.35739350 9.51201720 5.31632475
11.09161290 8.45132300 7.16632950
18.29187420 11.47054680 6.67951095
19.42561200 14.49141200 6.74688765
19.22707410 8.41906380 6.63935085
17.27715570 6.40204640 5.59481820
17.13629850 7.33113820 8.51378940
8.31102300 10.51223040 2.68942200
9.11169420 10.20757020 5.21254050
5.63474280 11.24299660 2.13764100
3.83155200 11.94799680 3.94571430
18.28921770 11.63378120 5.02232385
18.88804920 9.98397240 7.06387575
19.28594310 14.27793680 5.09781195
20.85538200 15.29991560 6.98143470
11.70938790 9.54173300 5.91088755
10.22538780 9.22845520 8.42495205
14.09158860 11.09226720 5.47131510
17.86812690 7.38522360 6.92479890
18.17423490 7.69423680 9.81063915
18.33753810 5.14262220 5.03947605
5.95035600 9.97732740 5.65142475
6.53158290 11.57692740 5.13672495
7.52975760 10.88190480 2.21492490
7.71272940 7.50426760 5.02359090
8.81736540 7.57929580 3.63213810
7.06002930 7.61187960 3.36557475
3.15365850 9.24825920 2.53231335
3.48879960 8.77010400 4.22044800
4.63512750 8.34166240 2.93025510
5.09019750 11.69779300 1.49364765
2.99162790 11.71824100 4.34123715
11.15323410 11.19925780 3.91481715
10.63588920 11.97573360 6.19417890
14.08080480 8.41969100 6.11905500
13.41668190 9.21177080 3.86670690
10.15182150 7.48029920 6.54263400
12.27586920 7.77945900 7.73359380
9.27103590 9.54302560 8.26305030
10.71843570 9.81306060 9.08511525
14.71794720 11.45281620 4.68703455
14.28630210 11.53819620 6.35646705
19.37891970 12.79422840 8.52562485
20.47827540 12.35812880 7.23020250
18.63381570 12.51446180 4.72922190
16.56445170 11.36934540 8.46135615
15.84337080 10.90085520 6.91618500
16.14265080 12.63252640 7.25325285
17.98689960 16.50409340 6.97764495
18.06486420 15.60729400 8.52370275
17.05394160 15.00629200 7.18920735
19.54228230 15.02809140 4.53045855
20.87431830 16.02323180 7.65695250
19.57493580 8.32758060 5.19732615
20.39945310 8.01850860 7.46162970
16.03467630 5.76358720 6.08715075
17.03888250 7.25662960 4.40605650
16.01081250 8.32335100 8.59962495
16.60833480 5.93434560 8.69425350
18.38716410 8.66254840 10.05275430
18.99818610 7.11502340 10.01775660
19.07792310 5.37458300 4.37440575
18.62502150 4.40030080 5.66335290
--------------------------------------------------------------------------------------------------------
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 563021. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7989. 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 2391
Maximum index for augmentation-charges 1426 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.085
Maximum number of real-space cells 2x 3x 4
Maximum number of reciprocal cells 4x 3x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 330
total energy-change (2. order) : 0.1446765E+04 (-0.4417605E+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 = 14401.85630821
-Hartree energ DENC = -19924.98770386
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.75232379
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.00487530
eigenvalues EBANDS = -1099.71029595
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1446.76545968 eV
energy without entropy = 1446.76058438 energy(sigma->0) = 1446.76383458
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 426
total energy-change (2. order) :-0.1218353E+04 (-0.1143359E+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 = 14401.85630821
-Hartree energ DENC = -19924.98770386
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.75232379
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05977432
eigenvalues EBANDS = -2318.11788894
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 228.41276571 eV
energy without entropy = 228.35299139 energy(sigma->0) = 228.39284094
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5888781E+03 (-0.5855734E+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 = 14401.85630821
-Hartree energ DENC = -19924.98770386
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.75232379
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03385208
eigenvalues EBANDS = -2906.97005892
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -360.46532650 eV
energy without entropy = -360.49917859 energy(sigma->0) = -360.47661053
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7215857E+02 (-0.7189957E+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 = 14401.85630821
-Hartree energ DENC = -19924.98770386
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.75232379
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04017076
eigenvalues EBANDS = -2979.13494280
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -432.62389171 eV
energy without entropy = -432.66406247 energy(sigma->0) = -432.63728196
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1633694E+01 (-0.1630658E+01)
number of electron 184.0000263 magnetization
augmentation part 8.2662353 magnetization
Broyden mixing:
rms(total) = 0.42412E+01 rms(broyden)= 0.42387E+01
rms(prec ) = 0.44008E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14401.85630821
-Hartree energ DENC = -19924.98770386
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.75232379
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04006855
eigenvalues EBANDS = -2980.76853491
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.25758603 eV
energy without entropy = -434.29765458 energy(sigma->0) = -434.27094222
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4553454E+02 (-0.1468318E+02)
number of electron 184.0000221 magnetization
augmentation part 6.3786088 magnetization
Broyden mixing:
rms(total) = 0.20705E+01 rms(broyden)= 0.20697E+01
rms(prec ) = 0.21087E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1494
1.1494
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14401.85630821
-Hartree energ DENC = -20351.69790568
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.90768195
PAW double counting = 10087.73587548 -9942.21027422
entropy T*S EENTRO = 0.04559810
eigenvalues EBANDS = -2528.60203373
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.72304430 eV
energy without entropy = -388.76864240 energy(sigma->0) = -388.73824367
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.3414508E+01 (-0.1320511E+01)
number of electron 184.0000216 magnetization
augmentation part 6.0914907 magnetization
Broyden mixing:
rms(total) = 0.10366E+01 rms(broyden)= 0.10363E+01
rms(prec ) = 0.10617E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2855
1.2855 1.2855
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14401.85630821
-Hartree energ DENC = -20493.59131547
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.01557604
PAW double counting = 14934.84908533 -14790.02832962
entropy T*S EENTRO = 0.02428174
eigenvalues EBANDS = -2390.67584771
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.30853589 eV
energy without entropy = -385.33281763 energy(sigma->0) = -385.31662980
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1465372E+01 (-0.1893512E+00)
number of electron 184.0000219 magnetization
augmentation part 6.1824093 magnetization
Broyden mixing:
rms(total) = 0.42915E+00 rms(broyden)= 0.42909E+00
rms(prec ) = 0.44822E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4831
2.2926 1.0784 1.0784
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14401.85630821
-Hartree energ DENC = -20567.13746189
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 460.98344090
PAW double counting = 17132.67904516 -16988.07210756
entropy T*S EENTRO = 0.04288320
eigenvalues EBANDS = -2319.43697744
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.84316383 eV
energy without entropy = -383.88604703 energy(sigma->0) = -383.85745823
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.5272248E+00 (-0.1524090E+00)
number of electron 184.0000218 magnetization
augmentation part 6.1532464 magnetization
Broyden mixing:
rms(total) = 0.14115E+00 rms(broyden)= 0.14096E+00
rms(prec ) = 0.16034E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3022
2.2777 1.1031 0.9141 0.9141
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14401.85630821
-Hartree energ DENC = -20651.40966391
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.22215923
PAW double counting = 18824.55014959 -18680.24812490
entropy T*S EENTRO = 0.02652358
eigenvalues EBANDS = -2238.55499638
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.31593898 eV
energy without entropy = -383.34246256 energy(sigma->0) = -383.32478018
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.6335827E-01 (-0.4093431E-01)
number of electron 184.0000219 magnetization
augmentation part 6.1482561 magnetization
Broyden mixing:
rms(total) = 0.11517E+00 rms(broyden)= 0.11496E+00
rms(prec ) = 0.13284E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1761
2.3053 1.0612 1.0612 0.7264 0.7264
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14401.85630821
-Hartree energ DENC = -20665.62361593
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.53038963
PAW double counting = 18837.10747490 -18692.76839697
entropy T*S EENTRO = 0.03688278
eigenvalues EBANDS = -2224.63332894
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.25258072 eV
energy without entropy = -383.28946350 energy(sigma->0) = -383.26487498
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) : 0.3640080E-01 (-0.2193000E-01)
number of electron 184.0000218 magnetization
augmentation part 6.1446892 magnetization
Broyden mixing:
rms(total) = 0.70251E-01 rms(broyden)= 0.70044E-01
rms(prec ) = 0.86852E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1680
2.2362 1.4776 1.0429 1.0429 0.6041 0.6041
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14401.85630821
-Hartree energ DENC = -20674.19602760
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.73201689
PAW double counting = 18867.83747609 -18723.47852015
entropy T*S EENTRO = 0.03844920
eigenvalues EBANDS = -2216.24758815
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.21617992 eV
energy without entropy = -383.25462911 energy(sigma->0) = -383.22899632
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.2267157E-01 (-0.3950332E-02)
number of electron 184.0000218 magnetization
augmentation part 6.1448650 magnetization
Broyden mixing:
rms(total) = 0.68289E-01 rms(broyden)= 0.68184E-01
rms(prec ) = 0.81942E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1502
2.1185 1.8231 1.0564 1.0564 0.7542 0.7542 0.4883
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14401.85630821
-Hartree energ DENC = -20690.94730965
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.01725651
PAW double counting = 18860.56643740 -18716.14827880
entropy T*S EENTRO = 0.04215118
eigenvalues EBANDS = -2199.82177878
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.19350834 eV
energy without entropy = -383.23565952 energy(sigma->0) = -383.20755874
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 390
total energy-change (2. order) : 0.8227495E-02 (-0.1712968E-01)
number of electron 184.0000219 magnetization
augmentation part 6.1398580 magnetization
Broyden mixing:
rms(total) = 0.70829E-01 rms(broyden)= 0.70534E-01
rms(prec ) = 0.83180E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1899
2.3254 2.3254 1.1112 1.1112 0.8658 0.6029 0.6029 0.5739
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14401.85630821
-Hartree energ DENC = -20701.45186794
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.20488323
PAW double counting = 18845.65612023 -18701.21744129
entropy T*S EENTRO = 0.03976020
eigenvalues EBANDS = -2189.51474908
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.18528085 eV
energy without entropy = -383.22504105 energy(sigma->0) = -383.19853425
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.1612808E-01 (-0.7697313E-02)
number of electron 184.0000218 magnetization
augmentation part 6.1382332 magnetization
Broyden mixing:
rms(total) = 0.50296E-01 rms(broyden)= 0.50135E-01
rms(prec ) = 0.60156E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2158
2.6577 2.6577 1.1067 1.1067 1.0286 0.6149 0.6149 0.5774 0.5774
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14401.85630821
-Hartree energ DENC = -20719.29711387
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.48490646
PAW double counting = 18833.21266896 -18688.72965344
entropy T*S EENTRO = 0.03856884
eigenvalues EBANDS = -2171.97654353
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.16915277 eV
energy without entropy = -383.20772161 energy(sigma->0) = -383.18200905
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.9680812E-03 (-0.6100252E-02)
number of electron 184.0000218 magnetization
augmentation part 6.1386504 magnetization
Broyden mixing:
rms(total) = 0.37068E-01 rms(broyden)= 0.36795E-01
rms(prec ) = 0.43523E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2063
3.0494 2.5579 1.1183 1.1183 0.9821 0.9821 0.5882 0.5882 0.5392 0.5392
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14401.85630821
-Hartree energ DENC = -20731.51262815
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.65228151
PAW double counting = 18818.71237680 -18674.20698491
entropy T*S EENTRO = 0.04115071
eigenvalues EBANDS = -2159.95239446
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.16818469 eV
energy without entropy = -383.20933540 energy(sigma->0) = -383.18190159
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.4053063E-02 (-0.7964594E-03)
number of electron 184.0000218 magnetization
augmentation part 6.1373353 magnetization
Broyden mixing:
rms(total) = 0.17437E-01 rms(broyden)= 0.17315E-01
rms(prec ) = 0.23390E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2634
3.6383 2.4883 1.3453 1.1327 1.1327 0.9583 0.9583 0.5926 0.5926 0.5290
0.5290
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14401.85630821
-Hartree energ DENC = -20739.06497674
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.72899353
PAW double counting = 18803.23508869 -18658.72213230
entropy T*S EENTRO = 0.03816674
eigenvalues EBANDS = -2152.48539148
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.17223775 eV
energy without entropy = -383.21040450 energy(sigma->0) = -383.18496000
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.1064786E-01 (-0.5621141E-03)
number of electron 184.0000218 magnetization
augmentation part 6.1362685 magnetization
Broyden mixing:
rms(total) = 0.12206E-01 rms(broyden)= 0.12159E-01
rms(prec ) = 0.15729E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3876
4.6788 2.4463 2.3162 1.0242 1.0242 1.0101 1.0101 0.9074 0.5827 0.5827
0.5344 0.5344
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14401.85630821
-Hartree energ DENC = -20749.55133563
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.81859304
PAW double counting = 18787.98730785 -18643.46947004
entropy T*S EENTRO = 0.03909199
eigenvalues EBANDS = -2142.10508661
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.18288561 eV
energy without entropy = -383.22197759 energy(sigma->0) = -383.19591627
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1156834E-01 (-0.3922084E-03)
number of electron 184.0000218 magnetization
augmentation part 6.1356779 magnetization
Broyden mixing:
rms(total) = 0.59501E-02 rms(broyden)= 0.59275E-02
rms(prec ) = 0.77262E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4254
5.2823 2.5527 2.4758 1.2248 1.0161 1.0161 0.9718 0.9718 0.7830 0.5835
0.5835 0.5347 0.5347
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14401.85630821
-Hartree energ DENC = -20757.43141235
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.85866150
PAW double counting = 18778.95774479 -18634.43892422
entropy T*S EENTRO = 0.03848786
eigenvalues EBANDS = -2134.27702533
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.19445395 eV
energy without entropy = -383.23294180 energy(sigma->0) = -383.20728323
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.7706062E-02 (-0.1246576E-03)
number of electron 184.0000218 magnetization
augmentation part 6.1365065 magnetization
Broyden mixing:
rms(total) = 0.74579E-02 rms(broyden)= 0.74454E-02
rms(prec ) = 0.85342E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4110
5.5901 2.5942 2.5377 1.2514 1.0798 1.0798 1.0310 1.0310 0.5348 0.5348
0.5850 0.5850 0.6600 0.6600
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14401.85630821
-Hartree energ DENC = -20759.45374191
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.85121678
PAW double counting = 18779.54799755 -18635.02814375
entropy T*S EENTRO = 0.03846503
eigenvalues EBANDS = -2132.25596750
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.20216001 eV
energy without entropy = -383.24062503 energy(sigma->0) = -383.21498168
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.5261661E-02 (-0.3287276E-04)
number of electron 184.0000218 magnetization
augmentation part 6.1362867 magnetization
Broyden mixing:
rms(total) = 0.53974E-02 rms(broyden)= 0.53945E-02
rms(prec ) = 0.62139E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4859
6.3181 3.0210 2.4352 1.6863 1.1825 1.1825 0.9262 0.9262 0.8119 0.7832
0.7832 0.5821 0.5821 0.5340 0.5340
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14401.85630821
-Hartree energ DENC = -20760.40058308
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.84736318
PAW double counting = 18784.67102613 -18640.15094680
entropy T*S EENTRO = 0.03861250
eigenvalues EBANDS = -2131.31090740
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.20742167 eV
energy without entropy = -383.24603416 energy(sigma->0) = -383.22029250
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.5675794E-02 (-0.2885214E-04)
number of electron 184.0000218 magnetization
augmentation part 6.1363222 magnetization
Broyden mixing:
rms(total) = 0.22437E-02 rms(broyden)= 0.22278E-02
rms(prec ) = 0.28474E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5384
6.8457 3.3006 2.3113 2.1844 1.3083 1.0026 1.0026 0.9873 0.9873 0.9095
0.7715 0.7715 0.5338 0.5338 0.5824 0.5824
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14401.85630821
-Hartree energ DENC = -20761.42472459
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.83884202
PAW double counting = 18789.34877060 -18644.82761577
entropy T*S EENTRO = 0.03871385
eigenvalues EBANDS = -2130.28509737
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.21309746 eV
energy without entropy = -383.25181132 energy(sigma->0) = -383.22600208
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.4106555E-02 (-0.2591386E-04)
number of electron 184.0000218 magnetization
augmentation part 6.1360191 magnetization
Broyden mixing:
rms(total) = 0.25727E-02 rms(broyden)= 0.25657E-02
rms(prec ) = 0.29229E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5839
7.2576 3.6642 2.4307 2.4307 1.2772 1.2772 1.0814 1.0814 0.8090 0.8090
0.8895 0.8895 0.7954 0.5340 0.5340 0.5827 0.5827
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14401.85630821
-Hartree energ DENC = -20762.00756617
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.83620227
PAW double counting = 18793.09034300 -18648.56875652
entropy T*S EENTRO = 0.03868913
eigenvalues EBANDS = -2129.70412952
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.21720402 eV
energy without entropy = -383.25589315 energy(sigma->0) = -383.23010039
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.2154477E-02 (-0.1026727E-04)
number of electron 184.0000218 magnetization
augmentation part 6.1358949 magnetization
Broyden mixing:
rms(total) = 0.11632E-02 rms(broyden)= 0.11607E-02
rms(prec ) = 0.13660E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5748
7.4465 3.7697 2.3942 2.3942 1.2509 1.2509 1.1832 1.1832 0.8272 0.8272
0.9436 0.9125 0.9125 0.8163 0.5340 0.5340 0.5828 0.5828
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14401.85630821
-Hartree energ DENC = -20762.19091794
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.83237915
PAW double counting = 18794.11886582 -18649.59721681
entropy T*S EENTRO = 0.03867893
eigenvalues EBANDS = -2129.51916144
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.21935849 eV
energy without entropy = -383.25803742 energy(sigma->0) = -383.23225147
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.6845371E-03 (-0.3145617E-05)
number of electron 184.0000218 magnetization
augmentation part 6.1359178 magnetization
Broyden mixing:
rms(total) = 0.17779E-02 rms(broyden)= 0.17753E-02
rms(prec ) = 0.20040E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6434
7.8962 4.4825 2.5619 2.5619 1.7569 1.0729 1.0729 1.2014 1.2014 0.8291
0.8291 0.9213 0.9213 0.8409 0.8409 0.5340 0.5340 0.5829 0.5829
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14401.85630821
-Hartree energ DENC = -20762.25017133
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.83133822
PAW double counting = 18793.31072323 -18648.78924484
entropy T*S EENTRO = 0.03876755
eigenvalues EBANDS = -2129.45946967
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.22004303 eV
energy without entropy = -383.25881058 energy(sigma->0) = -383.23296555
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 273
total energy-change (2. order) :-0.9391230E-03 (-0.4696434E-05)
number of electron 184.0000218 magnetization
augmentation part 6.1358862 magnetization
Broyden mixing:
rms(total) = 0.88313E-03 rms(broyden)= 0.87656E-03
rms(prec ) = 0.97840E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6419
8.0163 4.7240 2.5971 2.5971 1.8892 1.0748 1.0748 1.2669 1.2058 1.0364
1.0364 0.8328 0.8328 0.5340 0.5340 0.5828 0.5828 0.7974 0.8116 0.8116
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14401.85630821
-Hartree energ DENC = -20762.33078888
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.83003252
PAW double counting = 18792.75044232 -18648.22920552
entropy T*S EENTRO = 0.03866486
eigenvalues EBANDS = -2129.37814127
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.22098215 eV
energy without entropy = -383.25964701 energy(sigma->0) = -383.23387044
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.2309393E-03 (-0.7236263E-06)
number of electron 184.0000218 magnetization
augmentation part 6.1358841 magnetization
Broyden mixing:
rms(total) = 0.48718E-03 rms(broyden)= 0.48646E-03
rms(prec ) = 0.57304E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6793
8.2961 5.0669 2.6147 2.6147 1.8780 1.8780 1.1145 1.1145 1.1591 1.1591
0.8303 0.8303 0.5340 0.5340 0.5828 0.5828 1.0843 0.9053 0.9053 0.7901
0.7901
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14401.85630821
-Hartree energ DENC = -20762.36549474
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.83014174
PAW double counting = 18792.35064227 -18647.82942115
entropy T*S EENTRO = 0.03868102
eigenvalues EBANDS = -2129.34377603
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.22121309 eV
energy without entropy = -383.25989412 energy(sigma->0) = -383.23410677
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.2199392E-03 (-0.1455610E-05)
number of electron 184.0000218 magnetization
augmentation part 6.1359266 magnetization
Broyden mixing:
rms(total) = 0.84203E-03 rms(broyden)= 0.83959E-03
rms(prec ) = 0.92731E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6819
8.3934 5.3928 2.8535 2.5365 2.0576 1.7437 1.1411 1.1411 1.3798 1.1025
1.1025 0.8224 0.8224 0.5340 0.5340 0.5828 0.5828 0.9135 0.9135 0.9052
0.7733 0.7733
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14401.85630821
-Hartree energ DENC = -20762.38150232
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.82954440
PAW double counting = 18792.16238668 -18647.64104145
entropy T*S EENTRO = 0.03862124
eigenvalues EBANDS = -2129.32745539
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.22143303 eV
energy without entropy = -383.26005427 energy(sigma->0) = -383.23430678
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.9226251E-04 (-0.4073337E-06)
number of electron 184.0000218 magnetization
augmentation part 6.1359352 magnetization
Broyden mixing:
rms(total) = 0.28039E-03 rms(broyden)= 0.27735E-03
rms(prec ) = 0.31258E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6783
8.4844 5.4569 3.0659 2.5362 2.2263 1.6450 1.3361 1.3361 1.1064 1.1064
1.1101 1.1101 0.8239 0.8239 0.5340 0.5340 0.5828 0.5828 0.8929 0.8929
0.8656 0.7736 0.7736
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14401.85630821
-Hartree energ DENC = -20762.39766490
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.82979407
PAW double counting = 18791.92888954 -18647.40764181
entropy T*S EENTRO = 0.03867070
eigenvalues EBANDS = -2129.31158670
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.22152530 eV
energy without entropy = -383.26019599 energy(sigma->0) = -383.23441553
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.4788258E-04 (-0.3042968E-06)
number of electron 184.0000218 magnetization
augmentation part 6.1359218 magnetization
Broyden mixing:
rms(total) = 0.17229E-03 rms(broyden)= 0.17212E-03
rms(prec ) = 0.19823E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6856
8.4957 5.8224 3.3028 2.5579 2.1400 1.7141 1.2653 1.2653 1.2294 1.2294
1.1459 1.1459 0.8245 0.8245 0.5340 0.5340 0.5828 0.5828 0.9341 0.9341
1.0262 0.8651 0.7491 0.7491
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14401.85630821
-Hartree energ DENC = -20762.40412554
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.82977710
PAW double counting = 18791.83338271 -18647.31213708
entropy T*S EENTRO = 0.03867029
eigenvalues EBANDS = -2129.30515447
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.22157318 eV
energy without entropy = -383.26024347 energy(sigma->0) = -383.23446328
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.3699903E-04 (-0.1021897E-06)
number of electron 184.0000218 magnetization
augmentation part 6.1359138 magnetization
Broyden mixing:
rms(total) = 0.18185E-03 rms(broyden)= 0.18154E-03
rms(prec ) = 0.20431E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7177
8.6639 6.1290 3.7469 2.4638 2.4638 1.7728 1.7728 1.1933 1.1933 1.2571
1.1058 1.1058 0.5340 0.5340 0.8259 0.8259 0.5828 0.5828 0.9979 0.9979
0.9161 0.9161 0.8476 0.7564 0.7564
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14401.85630821
-Hartree energ DENC = -20762.40899728
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.82974870
PAW double counting = 18791.86916076 -18647.34788814
entropy T*S EENTRO = 0.03866208
eigenvalues EBANDS = -2129.30031010
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.22161018 eV
energy without entropy = -383.26027226 energy(sigma->0) = -383.23449754
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.2688848E-04 (-0.1017576E-06)
number of electron 184.0000218 magnetization
augmentation part 6.1359100 magnetization
Broyden mixing:
rms(total) = 0.97709E-04 rms(broyden)= 0.97435E-04
rms(prec ) = 0.10803E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7235
8.7170 6.3103 3.8752 2.5186 2.5186 1.7864 1.7864 1.2586 1.2586 1.2415
1.2415 1.1155 1.1155 0.5340 0.5340 0.8266 0.8266 0.5828 0.5828 1.0880
0.9367 0.9367 0.8466 0.8466 0.7636 0.7636
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14401.85630821
-Hartree energ DENC = -20762.41863873
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.82983977
PAW double counting = 18791.95787451 -18647.43659490
entropy T*S EENTRO = 0.03866868
eigenvalues EBANDS = -2129.29080021
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.22163707 eV
energy without entropy = -383.26030575 energy(sigma->0) = -383.23452663
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.9947742E-05 (-0.3473889E-07)
number of electron 184.0000218 magnetization
augmentation part 6.1359100 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14401.85630821
-Hartree energ DENC = -20762.42217906
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.82983953
PAW double counting = 18791.94900586 -18647.42773850
entropy T*S EENTRO = 0.03866624
eigenvalues EBANDS = -2129.28725488
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.22164701 eV
energy without entropy = -383.26031325 energy(sigma->0) = -383.23453576
--------------------------------------------------------------------------------------------------------
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 -57.6355 2 -57.4485 3 -57.9748 4 -57.6071 5 -57.5619
6 -57.9933 7 -93.0816 8 -93.5521 9 -93.0345 10 -92.8516
11 -92.6938 12 -93.2042 13 -93.5175 14 -93.1482 15 -92.7794
16 -92.8266 17 -79.3775 18 -79.6461 19 -80.4433 20 -80.2380
21 -79.4546 22 -79.7754 23 -80.5438 24 -80.3033 25 -71.8686
26 -72.1195 27 -72.2785 28 -71.9155 29 -72.4403 30 -72.1662
31 -41.7235 32 -41.6185 33 -43.3534 34 -41.2615 35 -41.2115
36 -41.3388 37 -41.7292 38 -41.7796 39 -41.7113 40 -44.9144
41 -44.8434 42 -39.6712 43 -39.6950 44 -39.5656 45 -39.8708
46 -39.6982 47 -39.8450 48 -42.8555 49 -42.9504 50 -42.5073
51 -43.0957 52 -41.6954 53 -41.6403 54 -43.3860 55 -41.3676
56 -41.2781 57 -41.3747 58 -41.8071 59 -41.8060 60 -41.7741
61 -44.8064 62 -44.5187 63 -39.9934 64 -39.9074 65 -39.8587
66 -39.8525 67 -39.6792 68 -39.7306 69 -43.0973 70 -43.0359
71 -42.8602 72 -42.9874
E-fermi : -5.0614 XC(G=0): -1.0317 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0777 2.00000
2 -25.0597 2.00000
3 -24.5049 2.00000
4 -24.4585 2.00000
5 -24.0728 2.00000
6 -24.0160 2.00000
7 -23.5597 2.00000
8 -23.4696 2.00000
9 -20.6264 2.00000
10 -20.3817 2.00000
11 -20.3119 2.00000
12 -20.1961 2.00000
13 -19.5744 2.00000
14 -19.3804 2.00000
15 -17.2577 2.00000
16 -17.2304 2.00000
17 -16.7462 2.00000
18 -16.7083 2.00000
19 -16.3502 2.00000
20 -16.3074 2.00000
21 -13.6810 2.00000
22 -13.6318 2.00000
23 -13.3476 2.00000
24 -13.1776 2.00000
25 -12.8088 2.00000
26 -12.7226 2.00000
27 -12.5652 2.00000
28 -12.5527 2.00000
29 -12.2135 2.00000
30 -12.0995 2.00000
31 -11.6589 2.00000
32 -11.6104 2.00000
33 -11.4309 2.00000
34 -11.3816 2.00000
35 -11.3315 2.00000
36 -11.2318 2.00000
37 -10.6010 2.00000
38 -10.4340 2.00000
39 -10.2082 2.00000
40 -10.1599 2.00000
41 -9.9972 2.00000
42 -9.9156 2.00000
43 -9.8468 2.00000
44 -9.7725 2.00000
45 -9.6635 2.00000
46 -9.5909 2.00000
47 -9.5466 2.00000
48 -9.4797 2.00000
49 -9.4351 2.00000
50 -9.3426 2.00000
51 -9.2823 2.00000
52 -9.1791 2.00000
53 -9.1620 2.00000
54 -9.1043 2.00000
55 -9.0557 2.00000
56 -8.9084 2.00000
57 -8.8010 2.00000
58 -8.6947 2.00000
59 -8.6509 2.00000
60 -8.6070 2.00000
61 -8.4247 2.00000
62 -8.3730 2.00000
63 -8.1950 2.00000
64 -8.1190 2.00000
65 -8.1084 2.00000
66 -8.0721 2.00000
67 -7.9246 2.00000
68 -7.9169 2.00000
69 -7.8685 2.00000
70 -7.7755 2.00000
71 -7.5174 2.00000
72 -7.4275 2.00000
73 -7.4179 2.00000
74 -7.3317 2.00000
75 -7.1823 2.00000
76 -7.1054 2.00000
77 -7.0761 2.00000
78 -7.0440 2.00000
79 -6.8585 2.00000
80 -6.8138 2.00000
81 -6.7852 2.00000
82 -6.7182 2.00000
83 -6.6780 2.00000
84 -6.5426 2.00000
85 -6.0972 2.00000
86 -6.0322 2.00000
87 -5.9472 2.00000
88 -5.8261 2.00000
89 -5.5649 2.00214
90 -5.2797 2.06439
91 -5.2440 2.02711
92 -5.1977 1.90636
93 -0.8592 -0.00000
94 -0.7439 -0.00000
95 -0.4034 -0.00000
96 -0.3002 -0.00000
97 -0.1879 -0.00000
98 -0.1304 -0.00000
99 -0.0346 -0.00000
100 -0.0106 -0.00000
101 0.1553 -0.00000
102 0.2482 -0.00000
103 0.2859 0.00000
104 0.3503 0.00000
105 0.3771 0.00000
106 0.4069 0.00000
107 0.5050 0.00000
108 0.5292 0.00000
109 0.5669 0.00000
110 0.6148 0.00000
111 0.6555 0.00000
112 0.6712 0.00000
113 0.6762 0.00000
114 0.7029 0.00000
115 0.7459 0.00000
116 0.7691 0.00000
117 0.8105 0.00000
118 0.8208 0.00000
119 0.8305 0.00000
120 0.8494 0.00000
121 0.9094 0.00000
122 0.9184 0.00000
123 0.9325 0.00000
124 1.0377 0.00000
125 1.0569 0.00000
126 1.0762 0.00000
127 1.1030 0.00000
128 1.1250 0.00000
129 1.1681 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
10.183 13.541 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.541 18.005 0.002 0.004 -0.002 -0.005 -0.013 0.005
0.001 0.002 -4.319 0.001 -0.003 8.452 -0.003 0.005
0.003 0.004 0.001 -4.317 0.001 -0.003 8.447 -0.002
-0.001 -0.002 -0.003 0.001 -4.313 0.005 -0.002 8.440
-0.004 -0.005 8.452 -0.003 0.005 -18.675 0.005 -0.009
-0.010 -0.013 -0.003 8.447 -0.002 0.005 -18.666 0.003
0.004 0.005 0.005 -0.002 8.440 -0.009 0.003 -18.652
total augmentation occupancy for first ion, spin component: 1
7.227 -3.058 0.097 0.194 -0.039 0.014 0.030 -0.007
-3.058 1.322 -0.074 -0.153 0.038 -0.008 -0.017 0.004
0.097 -0.074 1.587 -0.001 -0.005 0.137 -0.003 0.005
0.194 -0.153 -0.001 1.582 0.001 -0.003 0.130 -0.002
-0.039 0.038 -0.005 0.001 1.599 0.005 -0.002 0.124
0.014 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001
0.030 -0.017 -0.003 0.130 -0.002 -0.000 0.011 -0.000
-0.007 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 5019.49330 3963.27900 5419.07171 649.62228 -452.21671 1377.33325
Hartree 6990.76200 6114.72997 7656.93242 546.26320 -379.27872 1311.90053
E(xc) -723.33468 -723.60363 -723.44199 0.30779 -0.32248 0.02425
Local -14001.84400-12069.56739-15041.62394 -1187.00197 809.28195 -2687.69210
n-local -64.47441 -63.77747 -63.57173 -0.07716 -0.14364 -1.41138
augment 10.88778 10.27627 10.01876 -0.37005 1.45952 -0.08238
Kinetic 2743.64386 2741.18702 2717.94388 -8.62509 22.10466 1.70358
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -12.1033953 -14.7134872 -11.9081404 0.1190043 0.8845771 1.7757477
in kB -2.1546428 -2.6192906 -2.1198836 0.0211851 0.1574722 0.3161181
external PRESSURE = -2.2979390 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 9000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-.345E+02 -.635E+02 0.716E+02 0.370E+02 0.700E+02 -.740E+02 -.267E+01 -.682E+01 0.250E+01 0.139E-04 0.189E-04 -.592E-04
0.133E+02 -.298E+01 -.815E+02 -.133E+02 0.189E+01 0.869E+02 0.217E-01 0.120E+01 -.525E+01 -.262E-04 0.773E-05 0.699E-04
0.365E+02 0.223E+02 0.183E+01 -.395E+02 -.257E+02 -.405E+01 0.345E+01 0.344E+01 0.228E+01 -.124E-04 -.600E-05 0.425E-04
0.370E+02 -.673E+02 -.121E+02 -.387E+02 0.715E+02 0.117E+02 0.191E+01 -.467E+01 0.596E+00 -.208E-04 0.224E-04 0.342E-04
0.108E+02 -.822E+02 0.141E+02 -.110E+02 0.872E+02 -.163E+02 0.165E+00 -.492E+01 0.218E+01 -.123E-04 -.503E-04 0.321E-04
0.416E+01 -.354E+02 -.736E+02 -.397E+01 0.360E+02 0.787E+02 -.195E+00 -.533E+00 -.528E+01 -.148E-04 -.195E-04 0.462E-04
0.615E+02 -.151E+02 -.377E+00 -.662E+02 0.127E+02 -.740E+00 0.469E+01 0.237E+01 0.114E+01 -.751E-05 -.170E-04 0.255E-04
-.369E+02 -.888E+02 0.862E+02 0.390E+02 0.948E+02 -.910E+02 -.214E+01 -.616E+01 0.492E+01 -.478E-05 -.507E-04 -.439E-04
-.381E+02 -.891E+02 -.688E+02 0.384E+02 0.941E+02 0.733E+02 -.390E+00 -.567E+01 -.520E+01 -.101E-04 -.429E-04 0.105E-04
-.472E+02 0.151E+02 0.514E+02 0.480E+02 -.153E+02 -.545E+02 -.746E+00 0.140E+00 0.304E+01 0.314E-04 0.245E-04 -.281E-04
-.718E+02 0.254E+02 -.192E+02 0.743E+02 -.263E+02 0.210E+02 -.245E+01 0.841E+00 -.172E+01 0.246E-04 -.473E-05 0.573E-05
0.371E+02 0.447E+02 -.182E-01 -.399E+02 -.461E+02 0.108E+01 0.266E+01 0.138E+01 -.101E+01 -.712E-04 0.741E-05 0.109E-04
0.652E+01 0.193E+01 0.529E+02 -.707E+01 -.576E-01 -.555E+02 0.531E+00 -.181E+01 0.252E+01 -.378E-04 0.369E-04 -.306E-04
0.362E+02 -.214E+01 -.285E+02 -.384E+02 0.401E+01 0.287E+02 0.229E+01 -.197E+01 -.156E+00 -.420E-04 0.869E-05 0.273E-04
0.183E+02 0.574E+02 -.253E+02 -.193E+02 -.600E+02 0.257E+02 0.110E+01 0.279E+01 -.380E+00 -.186E-04 0.149E-05 0.120E-05
-.298E+02 -.572E+02 -.563E+02 0.311E+02 0.639E+02 0.580E+02 -.144E+01 -.675E+01 -.177E+01 -.644E-06 0.425E-04 0.192E-04
-.758E+02 0.563E+02 -.453E+02 0.809E+02 -.601E+02 0.467E+02 -.553E+01 0.393E+01 -.149E+01 0.285E-04 -.103E-04 -.336E-06
-.702E+02 0.113E+02 0.646E+02 0.752E+02 -.984E+01 -.691E+02 -.505E+01 -.158E+01 0.469E+01 0.138E-03 0.817E-04 -.103E-03
-.357E+02 0.833E+02 -.339E+02 0.378E+02 -.889E+02 0.385E+02 -.200E+01 0.543E+01 -.446E+01 0.486E-04 -.919E-04 0.133E-03
-----------------------------------------------------------------------------------------------
0.423E+02 -.623E+02 -.302E+02 0.213E-13 -.171E-12 0.568E-13 -.423E+02 0.623E+02 0.302E+02 0.112E-03 -.169E-02 0.177E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.29899 10.55551 4.77560 -0.063438 0.052243 0.009957
7.86276 7.95233 4.03099 0.014412 0.093910 0.013420
3.95211 9.13150 3.28653 0.026237 -0.036406 -0.040045
19.47010 12.76148 7.42438 -0.074413 -0.207720 -0.030124
16.55713 11.60311 7.38707 -0.099695 0.244033 0.000472
18.00973 15.49951 7.42565 -0.079654 0.017641 0.066719
7.90983 9.81395 4.13724 0.309883 0.174735 0.128474
4.90248 10.72702 3.55677 -0.201366 0.040625 -0.098416
10.65789 10.79720 5.27999 0.082409 -0.152834 -0.104117
13.35739 9.51202 5.31632 0.171754 0.107784 0.638405
11.09161 8.45132 7.16633 0.000850 0.330855 -0.466448
18.29187 11.47055 6.67951 -0.001625 0.155839 -0.086604
19.42561 14.49141 6.74689 -0.111656 -0.162297 0.251666
19.22707 8.41906 6.63935 -0.160720 0.394689 0.173607
17.27716 6.40205 5.59482 0.353621 -0.255922 -0.007635
17.13630 7.33114 8.51379 -0.756875 -0.263500 -0.385843
8.31102 10.51223 2.68942 -0.299744 -0.007921 -0.076776
9.11169 10.20757 5.21254 0.067127 0.059106 -0.068868
5.63474 11.24300 2.13764 0.362262 -0.339035 0.505476
3.83155 11.94800 3.94571 0.660425 0.136003 -0.261749
18.28922 11.63378 5.02232 0.081456 0.326862 0.185306
18.88805 9.98397 7.06388 0.077656 -0.242700 -0.058146
19.28594 14.27794 5.09781 0.064482 0.185966 -0.328848
20.85538 15.29992 6.98143 0.248217 0.829201 0.659808
11.70939 9.54173 5.91089 0.129156 -0.032645 -0.010864
10.22539 9.22846 8.42495 -0.207871 -0.242363 -0.095503
14.09159 11.09227 5.47132 0.387989 -0.073860 -1.874214
17.86813 7.38522 6.92480 0.074701 -0.024515 -0.121380
18.17423 7.69424 9.81064 0.930658 0.094308 0.618833
18.33754 5.14262 5.03948 -0.141549 0.446042 -0.255198
5.95036 9.97733 5.65142 0.018311 0.052766 -0.057533
6.53158 11.57693 5.13672 0.008544 -0.116698 -0.024548
7.52976 10.88190 2.21492 0.192185 -0.053219 0.079699
7.71273 7.50427 5.02359 -0.016696 -0.037747 0.012185
8.81737 7.57930 3.63214 0.003693 -0.016143 -0.012307
7.06003 7.61188 3.36557 -0.073717 -0.089171 -0.064482
3.15366 9.24826 2.53231 0.096352 0.011496 0.083911
3.48880 8.77010 4.22045 0.027392 0.021556 -0.054005
4.63513 8.34166 2.93026 -0.074265 0.027059 0.027026
5.09020 11.69779 1.49365 -0.361406 0.294546 -0.407040
2.99163 11.71824 4.34124 -0.559536 -0.184547 0.271139
11.15323 11.19926 3.91482 -0.079078 -0.065118 0.245873
10.63589 11.97573 6.19418 -0.038103 0.009151 -0.019678
14.08080 8.41969 6.11905 -0.293518 0.416125 -0.341133
13.41668 9.21177 3.86671 0.059432 -0.031039 -0.166369
10.15182 7.48030 6.54263 -0.032982 -0.054745 0.016568
12.27587 7.77946 7.73359 0.175649 -0.135694 0.128220
9.27104 9.54303 8.26305 0.084072 0.045793 0.073570
10.71844 9.81306 9.08512 0.020349 0.221470 0.209891
14.71795 11.45282 4.68703 -1.015793 -0.589805 1.422731
14.28630 11.53820 6.35647 -0.071753 0.143152 0.066165
19.37892 12.79423 8.52562 -0.106456 -0.014617 -0.076675
20.47828 12.35813 7.23020 0.098205 0.020965 -0.052292
18.63382 12.51446 4.72922 -0.116963 -0.337895 0.080326
16.56445 11.36935 8.46136 0.030720 0.102987 0.103495
15.84337 10.90086 6.91618 0.516198 0.047792 0.059899
16.14265 12.63253 7.25325 0.232540 -0.403994 0.103777
17.98690 16.50409 6.97764 -0.031152 0.040251 0.029658
18.06486 15.60729 8.52370 0.002530 0.004806 -0.122928
17.05394 15.00629 7.18921 -0.012052 0.045099 0.025362
19.54228 15.02809 4.53046 -0.061682 -0.181595 0.094522
20.87432 16.02323 7.65695 -0.038826 -0.718454 -0.663487
19.57494 8.32758 5.19733 0.024333 -0.016495 -0.129702
20.39945 8.01851 7.46163 0.067196 0.005756 0.051877
16.03468 5.76359 6.08715 -0.148854 -0.051587 0.052514
17.03888 7.25663 4.40606 -0.023884 0.068947 -0.084491
16.01081 8.32335 8.59962 0.131767 -0.098531 0.038943
16.60833 5.93435 8.69425 0.071546 0.172319 -0.004704
18.38716 8.66255 10.05275 -0.124207 -0.082191 -0.054037
18.99819 7.11502 10.01776 -0.387361 0.146712 -0.106193
19.07792 5.37458 4.37441 -0.132041 -0.072122 0.145926
18.62502 4.40030 5.66335 0.094621 -0.195465 0.136963
-----------------------------------------------------------------------------------
total drift: -0.022303 0.007077 0.000549
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.2216470132 eV
energy without entropy= -383.2603132489 energy(sigma->0) = -383.23453576
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.671 1.490 0.013 2.174
2 0.672 1.508 0.017 2.197
3 0.671 1.499 0.017 2.187
4 0.671 1.489 0.013 2.173
5 0.672 1.495 0.017 2.184
6 0.672 1.505 0.017 2.194
7 0.668 0.957 0.330 1.954
8 0.672 0.954 0.315 1.941
9 0.675 0.952 0.260 1.888
10 0.675 0.963 0.228 1.866
11 0.681 0.985 0.236 1.901
12 0.664 0.948 0.328 1.940
13 0.674 0.969 0.326 1.968
14 0.675 0.966 0.271 1.912
15 0.679 0.981 0.234 1.895
16 0.679 0.986 0.244 1.909
17 1.245 2.943 0.010 4.198
18 1.236 2.966 0.005 4.207
19 1.241 2.961 0.010 4.211
20 1.244 2.952 0.011 4.207
21 1.245 2.938 0.010 4.193
22 1.234 2.973 0.004 4.211
23 1.242 2.953 0.010 4.205
24 1.245 2.936 0.010 4.191
25 0.973 2.183 0.006 3.163
26 0.961 2.247 0.014 3.222
27 0.960 2.213 0.012 3.185
28 0.974 2.201 0.006 3.182
29 0.964 2.236 0.014 3.214
30 0.963 2.232 0.014 3.209
31 0.159 0.002 0.000 0.161
32 0.158 0.002 0.000 0.160
33 0.147 0.006 0.000 0.153
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.163 0.002 0.000 0.165
37 0.161 0.002 0.000 0.163
38 0.161 0.002 0.000 0.163
39 0.161 0.002 0.000 0.163
40 0.158 0.006 0.000 0.164
41 0.159 0.006 0.000 0.165
42 0.149 0.001 0.000 0.150
43 0.152 0.001 0.000 0.153
44 0.147 0.001 0.000 0.147
45 0.152 0.001 0.000 0.153
46 0.152 0.001 0.000 0.153
47 0.153 0.001 0.000 0.154
48 0.160 0.004 0.000 0.165
49 0.163 0.004 0.000 0.167
50 0.148 0.003 0.000 0.151
51 0.162 0.004 0.000 0.167
52 0.159 0.002 0.000 0.161
53 0.159 0.002 0.000 0.161
54 0.146 0.006 0.000 0.152
55 0.162 0.002 0.000 0.164
56 0.159 0.002 0.000 0.162
57 0.159 0.002 0.000 0.161
58 0.162 0.002 0.000 0.164
59 0.161 0.002 0.000 0.163
60 0.161 0.002 0.000 0.163
61 0.153 0.006 0.000 0.159
62 0.149 0.005 0.000 0.154
63 0.153 0.001 0.000 0.153
64 0.153 0.001 0.000 0.154
65 0.153 0.001 0.000 0.153
66 0.152 0.001 0.000 0.153
67 0.151 0.001 0.000 0.151
68 0.151 0.001 0.000 0.151
69 0.160 0.004 0.000 0.164
70 0.158 0.004 0.000 0.162
71 0.160 0.004 0.000 0.164
72 0.163 0.004 0.000 0.167
--------------------------------------------------
tot 33.07 55.69 3.01 91.76
total amount of memory used by VASP MPI-rank0 563021. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7989. 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): 666.509
User time (sec): 597.849
System time (sec): 68.660
Elapsed time (sec): 667.321
Maximum memory used (kb): 1305216.
Average memory used (kb): N/A
Minor page faults: 368437
Major page faults: 0
Voluntary context switches: 11676