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 2024.09.16 20:06:08
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 2
MAGMOM = -0.003 0 -0.001 0.001 0 0.017 0.061 0.015 -0.001 0.006 3*0.001 0 -0.003 0 0.018 0.01 0.004 0 -0.004 -0.001 0.001 0.172 0.017 0 0.017 -0.041 0.006 2*0 0.001 0 -0.001 -0.008 0.023 0.001 0.004 3*0 -0.001 2*0 0.001 2*0 0.002 0.001 0.006 -0.001 0.014 0.001 -0.002 19*0 0.106 0.004
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.99 0.32 0.75
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Cl 06Sep2000
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
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 Cl 06Sep2000
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
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
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 = 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 10.119 168.010 0.54E-04 0.25E-03 0.48E-07
0 7 10.119 164.674 0.53E-04 0.25E-03 0.47E-07
1 7 10.119 69.222 0.45E-03 0.63E-03 0.13E-06
1 7 10.119 56.786 0.45E-03 0.62E-03 0.13E-06
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
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
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Cl 06Sep2000 :
energy of atom 3 EATOM= -409.7259
kinetic energy error for atom= 0.0089 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 4 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 5 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (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 0.020 0.462 0.075- 3 2.33 12 2.38 22 2.39 18 2.41
2 0.011 0.544 0.433- 43 1.69 23 2.33 4 2.35 11 2.37
3 0.275 0.464 0.193- 1 2.33 10 2.33 4 2.36 20 2.38
4 0.265 0.542 0.312- 44 1.72 2 2.35 3 2.36 21 2.37
5 0.004 0.238 0.432- 49 1.72 25 2.29 6 2.29 16 2.33
6 0.254 0.238 0.317- 50 1.72 24 2.29 5 2.29 8 2.33
7 0.004 0.311 0.062- 8 2.34 27 2.34 18 2.37
8 0.254 0.311 0.186- 6 2.33 7 2.34 26 2.34 10 2.37
9 0.004 0.388 0.436- 10 2.34 29 2.34 11 2.37 16 2.37
10 0.254 0.388 0.313- 3 2.33 9 2.34 28 2.34 8 2.37
11 0.012 0.466 0.555- 32 2.34 9 2.37 2 2.37 13 2.38
12 0.018 0.541 0.957- 45 1.69 14 2.31 33 2.37 1 2.38
13 0.256 0.469 0.691- 11 2.38 30 2.38 19 2.46 14 2.48
14 0.240 0.552 0.815- 41 1.74 12 2.31 31 2.34 13 2.48
15 0.254 0.238 0.817- 51 1.64 34 2.29 17 2.33
16 0.004 0.311 0.562- 5 2.33 17 2.34 36 2.34 9 2.37
17 0.254 0.311 0.686- 15 2.33 16 2.34 19 2.37
18 0.004 0.388 0.936- 19 2.34 38 2.34 7 2.37 1 2.41
19 0.254 0.388 0.813- 18 2.34 37 2.34 17 2.37 13 2.46
20 0.513 0.468 0.052- 48 2.00 3 2.38 37 2.39 22 2.39 31 2.49
21 0.520 0.545 0.436- 42 1.72 23 2.34 4 2.37 30 2.41
22 0.755 0.463 0.191- 23 2.32 29 2.32 1 2.39 20 2.39
23 0.765 0.540 0.307- 46 1.70 22 2.32 2 2.33 21 2.34
24 0.504 0.238 0.432- 6 2.29 25 2.29
25 0.754 0.238 0.317- 52 1.70 24 2.29 5 2.29 27 2.33
26 0.504 0.311 0.062- 34 2.33 27 2.34 8 2.34 37 2.37
27 0.754 0.311 0.186- 25 2.33 7 2.34 26 2.34 29 2.37
28 0.504 0.388 0.436- 10 2.34 29 2.34 30 2.41
29 0.754 0.388 0.313- 22 2.32 9 2.34 28 2.34 27 2.37
30 0.506 0.466 0.560- 32 2.35 13 2.38 21 2.41 28 2.41
31 0.488 0.554 0.941- 47 1.68 14 2.34 33 2.38 20 2.49
32 0.762 0.465 0.680- 11 2.34 30 2.35 33 2.43 38 2.44
33 0.756 0.531 0.843- 48 1.75 12 2.37 31 2.38 32 2.43
34 0.504 0.238 0.932- 53 1.70 35 2.29 15 2.29 26 2.33
35 0.754 0.238 0.817- 54 1.67 34 2.29 36 2.33
36 0.754 0.311 0.686- 35 2.33 16 2.34 38 2.37
37 0.504 0.388 0.936- 19 2.34 38 2.34 26 2.37 20 2.39
38 0.754 0.388 0.813- 18 2.34 37 2.34 36 2.37 32 2.44
39 0.106 0.668 0.788- 41 1.65 55 2.03 57 2.04 59 2.04
40 0.508 0.666 0.472- 42 1.68 75 1.70 58 2.03 56 2.07
41 0.182 0.610 0.743- 39 1.65 14 1.74
42 0.544 0.603 0.514- 40 1.68 21 1.72
43 0.993 0.596 0.527- 60 0.93 2 1.69
44 0.276 0.595 0.213- 61 1.03 4 1.72
45 0.030 0.593 0.054- 62 1.03 12 1.69
46 0.772 0.591 0.203- 63 1.00 23 1.70
47 0.512 0.605 0.039- 64 1.01 31 1.68
48 0.711 0.476 0.933- 65 1.00 33 1.75 20 2.00
49 0.988 0.184 0.529- 68 0.97 5 1.72
50 0.248 0.185 0.219- 69 0.98 6 1.72
51 0.184 0.178 0.790- 70 0.99 15 1.64
52 0.783 0.184 0.228- 71 0.99 25 1.70
53 0.515 0.186 0.030- 72 0.99 34 1.70
54 0.822 0.182 0.753- 73 1.00 35 1.67
55 0.260 0.701 0.921- 39 2.03
56 0.725 0.690 0.373- 40 2.07
57 0.857 0.663 0.853- 39 2.04
58 0.530 0.705 0.635- 40 2.03
59 0.084 0.719 0.643- 39 2.04
60 0.077 0.599 0.589- 43 0.93
61 0.172 0.597 0.154- 44 1.03
62 0.924 0.596 0.112- 45 1.03
63 0.670 0.598 0.149- 46 1.00
64 0.418 0.606 0.104- 47 1.01
65 0.814 0.452 0.947- 48 1.00
66 0.210 0.695 0.445- 75 1.03
67 0.299 0.657 0.329- 75 1.00
68 0.999 0.150 0.490- 49 0.97
69 0.129 0.175 0.194- 50 0.98
70 0.058 0.173 0.773- 51 0.99
71 0.700 0.179 0.159- 52 0.99
72 0.413 0.182 0.086- 53 0.99
73 0.858 0.184 0.664- 54 1.00
74 0.304 0.755 0.346-
75 0.320 0.683 0.398- 67 1.00 66 1.03 40 1.70
LATTYP: Found a simple orthorhombic cell.
ALAT = 7.6631000000
B/A-ratio = 1.4142135689
C/A-ratio = 3.3049549138
Lattice vectors:
A1 = ( -7.6631000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 10.8372600000)
A3 = ( 0.0000000000, 25.3262000000, 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 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
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 constrained configuration has the point symmetry C_1 .
Analysis of structural, dynamic, and magnetic symmetry:
=====================================================================
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 overall 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 : 2103.2651
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
position of ions in fractional coordinates (direct lattice)
0.020371340 0.461740070 0.075381820
0.010932060 0.543528110 0.433404310
0.274850520 0.463727080 0.192554620
0.264746080 0.541634340 0.312165240
0.003628820 0.238090930 0.431813410
0.253628820 0.238090930 0.316828010
0.003628820 0.311008290 0.062430550
0.253628820 0.311008290 0.186210870
0.003628820 0.387512420 0.436043000
0.253628820 0.387512420 0.312598420
0.012459330 0.465708200 0.555485110
0.017988320 0.540924530 0.957060880
0.256376590 0.469335600 0.691060000
0.240368700 0.551503330 0.814814910
0.253628820 0.238090930 0.816828010
0.003628820 0.311008290 0.562430550
0.253628820 0.311008290 0.686210870
0.003628820 0.387512420 0.936043000
0.253628820 0.387512420 0.812598420
0.512984950 0.467947070 0.051574300
0.519996660 0.544891550 0.435521330
0.754815920 0.463133810 0.191048630
0.765170910 0.540272680 0.306541410
0.503628820 0.238090930 0.431813410
0.753628820 0.238090930 0.316828010
0.503628820 0.311008290 0.062430550
0.753628820 0.311008290 0.186210870
0.503628820 0.387512420 0.436043000
0.753628820 0.387512420 0.312598420
0.506145710 0.466439770 0.560185730
0.488441160 0.553819850 0.940869530
0.762273620 0.465480870 0.679729460
0.755779380 0.531122900 0.842683080
0.503628820 0.238090930 0.931813410
0.753628820 0.238090930 0.816828010
0.753628820 0.311008290 0.686210870
0.503628820 0.387512420 0.936043000
0.753628820 0.387512420 0.812598420
0.105905420 0.668411400 0.788337390
0.507746620 0.666117290 0.471952170
0.182101720 0.610487380 0.743092810
0.544062540 0.603346910 0.513909210
0.992502760 0.596410530 0.527162400
0.276249870 0.594627130 0.213288350
0.029543090 0.593023490 0.054459950
0.772230080 0.590798450 0.203404320
0.512011310 0.604547120 0.039496300
0.711071120 0.475528490 0.932534570
0.988306510 0.184397170 0.528697460
0.247542310 0.184667830 0.218613130
0.183996400 0.178115290 0.789875360
0.782935990 0.183657710 0.228057570
0.514790100 0.185966500 0.030303370
0.821872760 0.181726680 0.752523920
0.259999260 0.700640550 0.920754320
0.724565570 0.689983970 0.372569850
0.856740970 0.663111240 0.852547110
0.530331710 0.705097080 0.634650270
0.084326420 0.719498440 0.643371930
0.076806360 0.599217660 0.588782140
0.172171910 0.596961230 0.153533900
0.923878310 0.595999610 0.112093770
0.669820060 0.597806090 0.148611220
0.417823540 0.606126570 0.104432260
0.813736280 0.451715660 0.946727220
0.210186860 0.694788480 0.445116550
0.298970860 0.657329850 0.328936550
0.999099230 0.149957540 0.489548280
0.129224230 0.175087430 0.193639630
0.058146880 0.173379590 0.772929160
0.700253460 0.179249740 0.158883000
0.413090550 0.181898090 0.086059460
0.858283730 0.183748350 0.663954870
0.303880070 0.754590910 0.346464730
0.320338900 0.682919630 0.398058560
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
73 73
74 74
75 75
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 3 1 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.043498497 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000
0.000000000 0.039484802 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.046137123 0.000000000 0.000000000 0.500000000
Length of vectors
0.043498497 0.039484802 0.046137123
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 4 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.333333 0.000000 0.000000 2.000000
0.000000 0.000000 0.500000 1.000000
0.333333 0.000000 0.500000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.043498 0.000000 0.000000 2.000000
0.000000 0.000000 0.046137 1.000000
0.043498 0.000000 0.046137 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 187
number of dos NEDOS = 301 number of ions NIONS = 75
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 272160
max r-space proj IRMAX = 2477 max aug-charges IRDMAX= 4525
dimension x,y,z NGX = 40 NGY = 126 NGZ = 54
dimension x,y,z NGXF= 80 NGYF= 252 NGZF= 108
support grid NGXF= 80 NGYF= 252 NGZF= 108
ions per type = 40 14 5 15 1
NGX,Y,Z is equivalent to a cutoff of 8.68, 8.27, 8.28 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.36, 16.54, 16.57 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 = 2 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. 12.50 41.30 17.67*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 627.1 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= -0.134E-26a.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 = 28.09 16.00 35.45 1.00 14.00
Ionic Valenz
ZVAL = 4.00 6.00 7.00 1.00 5.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.99 0.32 0.75
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00
NELECT = 299.0000 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 = 0.13E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 28.04 189.25
Fermi-wavevector in a.u.,A,eV,Ry = 0.854412 1.614604 9.932518 0.730019
Thomas-Fermi vector in A = 1.971004
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
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 : 2103.27
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.167
0.04349850 0.00000000 0.00000000 0.333
0.00000000 0.00000000 0.04613712 0.167
0.04349850 0.00000000 0.04613712 0.333
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.167
0.33333333 0.00000000 0.00000000 0.333
0.00000000 0.00000000 0.50000000 0.167
0.33333333 0.00000000 0.50000000 0.333
position of ions in fractional coordinates (direct lattice)
0.02037134 0.46174007 0.07538182
0.01093206 0.54352811 0.43340431
0.27485052 0.46372708 0.19255462
0.26474608 0.54163434 0.31216524
0.00362882 0.23809093 0.43181341
0.25362882 0.23809093 0.31682801
0.00362882 0.31100829 0.06243055
0.25362882 0.31100829 0.18621087
0.00362882 0.38751242 0.43604300
0.25362882 0.38751242 0.31259842
0.01245933 0.46570820 0.55548511
0.01798832 0.54092453 0.95706088
0.25637659 0.46933560 0.69106000
0.24036870 0.55150333 0.81481491
0.25362882 0.23809093 0.81682801
0.00362882 0.31100829 0.56243055
0.25362882 0.31100829 0.68621087
0.00362882 0.38751242 0.93604300
0.25362882 0.38751242 0.81259842
0.51298495 0.46794707 0.05157430
0.51999666 0.54489155 0.43552133
0.75481592 0.46313381 0.19104863
0.76517091 0.54027268 0.30654141
0.50362882 0.23809093 0.43181341
0.75362882 0.23809093 0.31682801
0.50362882 0.31100829 0.06243055
0.75362882 0.31100829 0.18621087
0.50362882 0.38751242 0.43604300
0.75362882 0.38751242 0.31259842
0.50614571 0.46643977 0.56018573
0.48844116 0.55381985 0.94086953
0.76227362 0.46548087 0.67972946
0.75577938 0.53112290 0.84268308
0.50362882 0.23809093 0.93181341
0.75362882 0.23809093 0.81682801
0.75362882 0.31100829 0.68621087
0.50362882 0.38751242 0.93604300
0.75362882 0.38751242 0.81259842
0.10590542 0.66841140 0.78833739
0.50774662 0.66611729 0.47195217
0.18210172 0.61048738 0.74309281
0.54406254 0.60334691 0.51390921
0.99250276 0.59641053 0.52716240
0.27624987 0.59462713 0.21328835
0.02954309 0.59302349 0.05445995
0.77223008 0.59079845 0.20340432
0.51201131 0.60454712 0.03949630
0.71107112 0.47552849 0.93253457
0.98830651 0.18439717 0.52869746
0.24754231 0.18466783 0.21861313
0.18399640 0.17811529 0.78987536
0.78293599 0.18365771 0.22805757
0.51479010 0.18596650 0.03030337
0.82187276 0.18172668 0.75252392
0.25999926 0.70064055 0.92075432
0.72456557 0.68998397 0.37256985
0.85674097 0.66311124 0.85254711
0.53033171 0.70509708 0.63465027
0.08432642 0.71949844 0.64337193
0.07680636 0.59921766 0.58878214
0.17217191 0.59696123 0.15353390
0.92387831 0.59599961 0.11209377
0.66982006 0.59780609 0.14861122
0.41782354 0.60612657 0.10443226
0.81373628 0.45171566 0.94672722
0.21018686 0.69478848 0.44511655
0.29897086 0.65732985 0.32893655
0.99909923 0.14995754 0.48954828
0.12922423 0.17508743 0.19363963
0.05814688 0.17337959 0.77292916
0.70025346 0.17924974 0.15888300
0.41309055 0.18189809 0.08605946
0.85828373 0.18374835 0.66395487
0.30388007 0.75459091 0.34646473
0.32033890 0.68291963 0.39805856
position of ions in cartesian coordinates (Angst):
0.15610762 11.69412136 0.81693238
0.08377347 13.76550162 4.69691519
2.10620702 11.74444477 2.08676448
2.02877569 13.71753962 3.38301587
0.02780801 6.02993851 4.67967420
1.94358301 6.02993851 3.43354752
0.02780801 7.87665815 0.67657610
1.94358301 7.87665815 2.01801561
0.02780801 9.81421705 4.72551136
1.94358301 9.81421705 3.38771035
0.09547709 11.79461901 6.01993656
0.13784629 13.69956283 10.37191759
1.96463945 11.88648727 7.48919690
1.84196938 13.96748364 8.83036103
1.94358301 6.02993851 8.85217752
0.02780801 7.87665815 6.09520610
1.94358301 7.87665815 7.43664561
0.02780801 9.81421705 10.14414136
1.94358301 9.81421705 8.80634035
3.93105497 11.85132108 0.55892410
3.98478641 13.80003237 4.71985789
5.78422988 11.72941950 2.07044368
5.86358120 13.68305395 3.32206896
3.85935801 6.02993851 4.67967420
5.77513301 6.02993851 3.43354752
3.85935801 7.87665815 0.67657610
5.77513301 7.87665815 2.01801561
3.85935801 9.81421705 4.72551136
5.77513301 9.81421705 3.38771035
3.87864519 11.81314690 6.07087840
3.74297345 14.02615229 10.19644772
5.84137898 11.78886161 7.36640489
5.79161297 13.45132479 9.13237564
3.85935801 6.02993851 10.09830420
5.77513301 6.02993851 8.85217752
5.77513301 7.87665815 7.43664561
3.85935801 9.81421705 10.14414136
5.77513301 9.81421705 8.80634035
0.81156382 16.92832080 8.54341726
3.89091312 16.87021971 5.11466837
1.39546369 15.46132548 8.05308999
4.16920565 15.28048451 5.56936773
7.60564790 15.10481236 5.71299599
2.11693038 15.05964562 2.31146130
0.22639165 15.01903151 0.59019664
5.91767633 14.96267970 2.20434550
3.92359387 15.31088127 0.42803167
5.44900910 12.04332964 10.10611959
7.57349162 4.67007961 5.72963184
1.89694148 4.67693440 2.36916733
1.40998281 4.51098346 8.56008464
5.99971678 4.65135190 2.47151918
3.94488802 4.70982477 0.32840550
6.29809315 4.60244624 8.15529738
1.99240033 17.74456270 9.97845396
5.55241842 17.47467202 4.03763633
6.56529173 16.79408789 9.23927469
4.06398493 17.85742967 6.87786999
0.64620179 18.22216139 6.97238888
0.58857482 15.17590630 6.38078513
1.31937056 15.11875950 1.66388679
7.07977188 15.09440532 1.21478933
5.13289810 15.14015660 1.61053843
3.20182357 15.35088274 1.13175955
6.23574249 11.44024115 10.25992903
1.61068293 17.59635200 4.82384378
2.29104360 16.64766725 3.56477092
7.65619731 3.79785465 5.30536199
0.99025820 4.43429927 2.09852302
0.44558536 4.39104617 8.37643427
5.36611229 4.53971477 1.72185638
3.16555419 4.60678741 0.93264874
6.57711405 4.65364746 7.19545155
2.32866336 19.11092030 3.75472836
2.45478902 17.29575913 4.31386411
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 38281
k-point 2 : 0.3333 0.0000 0.0000 plane waves: 38169
k-point 3 : 0.0000 0.0000 0.5000 plane waves: 38176
k-point 4 : 0.3333 0.0000 0.5000 plane waves: 38178
maximum and minimum number of plane-waves per node : 38281 38169
maximum number of plane-waves: 38281
maximum index in each direction:
IXMAX= 12 IYMAX= 41 IZMAX= 17
IXMIN= -12 IYMIN= -41 IZMIN= -18
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 50 to avoid them
WARNING: aliasing errors must be expected set NGY to 168 to avoid them
WARNING: aliasing errors must be expected set NGZ to 72 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 1295837. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 8404. kBytes
fftplans : 75476. kBytes
grid : 251919. kBytes
one-center: 460. kBytes
wavefun : 929578. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 25 NGY = 83 NGZ = 35
(NGX = 80 NGY =252 NGZ =108)
gives a total of 72625 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 299.0000000 magnetization 0.4450000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2349
Maximum index for augmentation-charges 4212 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 3104
total energy-change (2. order) : 0.1826070E+04 (-0.1019356E+05)
number of electron 299.0000000 magnetization 0.4450000
augmentation part 299.0000000 magnetization 0.4450000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23504.54726086
-Hartree energ DENC = -34985.49211460
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 173.27367301
PAW double counting = 10239.95902789 -9563.30171726
entropy T*S EENTRO = -0.02659431
eigenvalues EBANDS = -341.09502328
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1826.07013622 eV
energy without entropy = 1826.09673053 energy(sigma->0) = 1826.07900099
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3984
total energy-change (2. order) :-0.1936994E+04 (-0.1862714E+04)
number of electron 299.0000000 magnetization 0.4450000
augmentation part 299.0000000 magnetization 0.4450000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23504.54726086
-Hartree energ DENC = -34985.49211460
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 173.27367301
PAW double counting = 10239.95902789 -9563.30171726
entropy T*S EENTRO = 0.01193705
eigenvalues EBANDS = -2278.12774607
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -110.92405521 eV
energy without entropy = -110.93599226 energy(sigma->0) = -110.92803423
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3384
total energy-change (2. order) :-0.2946492E+03 (-0.2908038E+03)
number of electron 299.0000000 magnetization 0.4450000
augmentation part 299.0000000 magnetization 0.4450000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23504.54726086
-Hartree energ DENC = -34985.49211460
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 173.27367301
PAW double counting = 10239.95902789 -9563.30171726
entropy T*S EENTRO = 0.00753082
eigenvalues EBANDS = -2572.77249027
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.57320564 eV
energy without entropy = -405.58073646 energy(sigma->0) = -405.57571591
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3728
total energy-change (2. order) :-0.1393218E+02 (-0.1387318E+02)
number of electron 299.0000000 magnetization 0.4450000
augmentation part 299.0000000 magnetization 0.4450000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23504.54726086
-Hartree energ DENC = -34985.49211460
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 173.27367301
PAW double counting = 10239.95902789 -9563.30171726
entropy T*S EENTRO = 0.00258740
eigenvalues EBANDS = -2586.69972210
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -419.50538089 eV
energy without entropy = -419.50796828 energy(sigma->0) = -419.50624335
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3824
total energy-change (2. order) :-0.4920540E+00 (-0.4917565E+00)
number of electron 299.0000061 magnetization 0.4170057
augmentation part -2.4063442 magnetization 0.2710410
Broyden mixing:
rms(total) = 0.40437E+01 rms(broyden)= 0.40412E+01
rms(prec ) = 0.41978E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23504.54726086
-Hartree energ DENC = -34985.49211460
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 173.27367301
PAW double counting = 10239.95902789 -9563.30171726
entropy T*S EENTRO = 0.00198114
eigenvalues EBANDS = -2587.19116984
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -419.99743489 eV
energy without entropy = -419.99941603 energy(sigma->0) = -419.99809527
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3784
total energy-change (2. order) : 0.2490843E+02 (-0.1375130E+02)
number of electron 299.0000060 magnetization 0.4013494
augmentation part -3.8445500 magnetization 0.1492644
Broyden mixing:
rms(total) = 0.24616E+01 rms(broyden)= 0.24607E+01
rms(prec ) = 0.25310E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0190
1.0190
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23504.54726086
-Hartree energ DENC = -35356.83864538
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 195.39786305
PAW double counting = 16564.32229161 -15894.33132746
entropy T*S EENTRO = -0.04504454
eigenvalues EBANDS = -2206.34702666
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.08900461 eV
energy without entropy = -395.04396007 energy(sigma->0) = -395.07398976
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3624
total energy-change (2. order) :-0.9507680E+00 (-0.6147670E+01)
number of electron 299.0000063 magnetization 0.3703399
augmentation part -4.4393036 magnetization 0.2910182
Broyden mixing:
rms(total) = 0.13204E+01 rms(broyden)= 0.13198E+01
rms(prec ) = 0.14197E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0834
0.8661 1.3007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23504.54726086
-Hartree energ DENC = -35394.05190211
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 200.51307476
PAW double counting = 23035.73364964 -22366.54046967
entropy T*S EENTRO = 0.01410462
eigenvalues EBANDS = -2174.46111465
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -396.03977265 eV
energy without entropy = -396.05387727 energy(sigma->0) = -396.04447419
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3632
total energy-change (2. order) : 0.2284299E+01 (-0.8933951E+00)
number of electron 299.0000060 magnetization 0.3425450
augmentation part -4.2993210 magnetization 0.2050414
Broyden mixing:
rms(total) = 0.84933E+00 rms(broyden)= 0.84898E+00
rms(prec ) = 0.10030E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0877
1.6306 1.0879 0.5445
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23504.54726086
-Hartree energ DENC = -35420.37430601
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 202.29312161
PAW double counting = 26771.66976576 -26102.91371334
entropy T*S EENTRO = -0.00408776
eigenvalues EBANDS = -2147.17913839
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.75547338 eV
energy without entropy = -393.75138562 energy(sigma->0) = -393.75411079
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3632
total energy-change (2. order) :-0.8526449E+00 (-0.3825313E+01)
number of electron 299.0000061 magnetization 0.3120018
augmentation part -4.2734873 magnetization 0.2101374
Broyden mixing:
rms(total) = 0.55411E+00 rms(broyden)= 0.55363E+00
rms(prec ) = 0.67161E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1800
2.2950 1.0079 1.0079 0.4090
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23504.54726086
-Hartree energ DENC = -35438.40699937
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 204.04440566
PAW double counting = 28674.38759934 -28005.76669343
entropy T*S EENTRO = 0.01787091
eigenvalues EBANDS = -2131.63718616
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.60811830 eV
energy without entropy = -394.62598921 energy(sigma->0) = -394.61407527
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3520
total energy-change (2. order) : 0.1233660E+01 (-0.1499759E+00)
number of electron 299.0000059 magnetization 0.3008532
augmentation part -4.2551303 magnetization 0.1978014
Broyden mixing:
rms(total) = 0.39291E+00 rms(broyden)= 0.39282E+00
rms(prec ) = 0.49357E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0933
2.2921 1.0504 1.0504 0.4657 0.6079
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23504.54726086
-Hartree energ DENC = -35477.95071770
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 206.08308572
PAW double counting = 30194.53637630 -29526.24318679
entropy T*S EENTRO = 0.03399375
eigenvalues EBANDS = -2092.58689459
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.37445856 eV
energy without entropy = -393.40845231 energy(sigma->0) = -393.38578981
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3864
total energy-change (2. order) : 0.9891333E-02 (-0.5726699E+00)
number of electron 299.0000060 magnetization 0.2870712
augmentation part -4.1428427 magnetization 0.0939414
Broyden mixing:
rms(total) = 0.55443E+00 rms(broyden)= 0.55354E+00
rms(prec ) = 0.69573E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0353
2.3628 1.1956 1.1956 0.8257 0.3644 0.2676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23504.54726086
-Hartree energ DENC = -35496.01020684
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 206.33201649
PAW double counting = 30168.64822687 -29500.39928830
entropy T*S EENTRO = -0.02715447
eigenvalues EBANDS = -2074.66104574
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.36456722 eV
energy without entropy = -393.33741276 energy(sigma->0) = -393.35551574
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3456
total energy-change (2. order) : 0.1799751E+00 (-0.6041796E-01)
number of electron 299.0000061 magnetization 0.2796057
augmentation part -4.2042706 magnetization 0.0625945
Broyden mixing:
rms(total) = 0.29192E+00 rms(broyden)= 0.29189E+00
rms(prec ) = 0.35835E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0203
2.5359 1.2286 1.2286 0.7431 0.7431 0.3607 0.3023
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23504.54726086
-Hartree energ DENC = -35499.94807270
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 206.72331118
PAW double counting = 30054.69707204 -29386.45374122
entropy T*S EENTRO = -0.10453628
eigenvalues EBANDS = -2070.85150988
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.18459210 eV
energy without entropy = -393.08005582 energy(sigma->0) = -393.14974667
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3872
total energy-change (2. order) : 0.3963850E-01 (-0.3643488E-01)
number of electron 299.0000060 magnetization 0.2700456
augmentation part -4.2509343 magnetization 0.1644828
Broyden mixing:
rms(total) = 0.11597E+00 rms(broyden)= 0.11547E+00
rms(prec ) = 0.11886E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9220
2.5385 1.2352 1.2352 0.7617 0.7617 0.3392 0.3392 0.1653
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23504.54726086
-Hartree energ DENC = -35504.73808612
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 206.87708837
PAW double counting = 30085.48739604 -29417.22941249
entropy T*S EENTRO = -0.08719677
eigenvalues EBANDS = -2066.20762739
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.14495360 eV
energy without entropy = -393.05775683 energy(sigma->0) = -393.11588801
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3424
total energy-change (2. order) :-0.5543789E-01 (-0.3053419E-01)
number of electron 299.0000060 magnetization 0.2739258
augmentation part -4.2263611 magnetization 0.6789208
Broyden mixing:
rms(total) = 0.31491E+00 rms(broyden)= 0.31472E+00
rms(prec ) = 0.33960E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9385
2.5448 1.5992 1.0904 0.9162 0.9162 0.5818 0.3974 0.2713 0.1291
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23504.54726086
-Hartree energ DENC = -35506.57601346
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 206.83940696
PAW double counting = 29967.83407784 -29299.54657250
entropy T*S EENTRO = -0.06460403
eigenvalues EBANDS = -2064.43957106
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.20039149 eV
energy without entropy = -393.13578746 energy(sigma->0) = -393.17885682
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3696
total energy-change (2. order) :-0.4848765E-01 (-0.3731109E-01)
number of electron 299.0000060 magnetization 0.2776122
augmentation part -4.1862032 magnetization 0.1071233
Broyden mixing:
rms(total) = 0.41136E+00 rms(broyden)= 0.41118E+00
rms(prec ) = 0.52269E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9527
2.6028 1.9745 0.9664 0.9664 1.0618 0.7244 0.4545 0.3326 0.3119 0.1319
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23504.54726086
-Hartree energ DENC = -35508.31907728
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 206.79748545
PAW double counting = 29883.50629431 -29215.19668089
entropy T*S EENTRO = -0.07149377
eigenvalues EBANDS = -2062.71829172
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.24887914 eV
energy without entropy = -393.17738537 energy(sigma->0) = -393.22504789
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3912
total energy-change (2. order) : 0.1088124E+00 (-0.6870878E-01)
number of electron 299.0000060 magnetization 0.2861650
augmentation part -4.2392262 magnetization -0.1056377
Broyden mixing:
rms(total) = 0.39940E-01 rms(broyden)= 0.37518E-01
rms(prec ) = 0.39988E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9853
2.6077 2.6077 0.9476 0.9476 0.8718 0.8718 0.8001 0.4179 0.3173 0.3173
0.1319
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23504.54726086
-Hartree energ DENC = -35508.71279735
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 206.85527805
PAW double counting = 29719.09637587 -29050.75999231
entropy T*S EENTRO = -0.09031683
eigenvalues EBANDS = -2062.28149892
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.14006672 eV
energy without entropy = -393.04974989 energy(sigma->0) = -393.10996111
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3296
total energy-change (2. order) :-0.9556803E-02 (-0.1155886E-02)
number of electron 299.0000060 magnetization 0.2988873
augmentation part -4.2451355 magnetization -0.1282067
Broyden mixing:
rms(total) = 0.43397E-01 rms(broyden)= 0.43209E-01
rms(prec ) = 0.50715E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9755
2.5941 2.5941 0.9207 0.9207 0.9474 0.9474 0.9523 0.6153 0.4399 0.3209
0.3209 0.1319
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23504.54726086
-Hartree energ DENC = -35510.60411240
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 206.83709840
PAW double counting = 29584.35076639 -28915.99009605
entropy T*S EENTRO = -0.08245511
eigenvalues EBANDS = -2060.41370952
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.14962353 eV
energy without entropy = -393.06716842 energy(sigma->0) = -393.12213849
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3512
total energy-change (2. order) :-0.2082156E-02 (-0.1976903E-03)
number of electron 299.0000060 magnetization 0.3197554
augmentation part -4.2461508 magnetization -0.1888278
Broyden mixing:
rms(total) = 0.49401E-01 rms(broyden)= 0.49379E-01
rms(prec ) = 0.62485E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0039
2.5112 2.5112 1.2590 1.2590 0.9359 0.9359 0.9896 0.8291 0.6301 0.4212
0.3184 0.3184 0.1319
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23504.54726086
-Hartree energ DENC = -35511.07591475
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 206.83047682
PAW double counting = 29578.40499720 -28910.04564988
entropy T*S EENTRO = -0.07789738
eigenvalues EBANDS = -2059.94060244
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.15170568 eV
energy without entropy = -393.07380830 energy(sigma->0) = -393.12573989
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3816
total energy-change (2. order) : 0.2199917E-03 (-0.2544844E-03)
number of electron 299.0000060 magnetization 0.3257974
augmentation part -4.2421804 magnetization -0.2857240
Broyden mixing:
rms(total) = 0.20089E-01 rms(broyden)= 0.20051E-01
rms(prec ) = 0.21893E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9375
2.5107 2.5107 1.2213 1.2213 0.9431 0.9431 0.9983 0.8125 0.6312 0.4214
0.3185 0.3185 0.1319 0.1423
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23504.54726086
-Hartree energ DENC = -35512.22235033
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 206.83430929
PAW double counting = 29567.10441040 -28898.75013588
entropy T*S EENTRO = -0.08163172
eigenvalues EBANDS = -2058.78897221
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.15148569 eV
energy without entropy = -393.06985397 energy(sigma->0) = -393.12427512
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3528
total energy-change (2. order) :-0.3708545E-03 (-0.4861832E-04)
number of electron 299.0000060 magnetization 0.3331412
augmentation part -4.2426440 magnetization -0.2998280
Broyden mixing:
rms(total) = 0.19484E-01 rms(broyden)= 0.19482E-01
rms(prec ) = 0.21315E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9148
2.5151 2.5151 1.2140 1.2140 0.9368 0.9368 1.0110 0.8231 0.6221 0.4220
0.3186 0.3186 0.3712 0.3712 0.1319
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23504.54726086
-Hartree energ DENC = -35512.44021401
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 206.83554594
PAW double counting = 29563.63116418 -28895.27689994
entropy T*S EENTRO = -0.08075993
eigenvalues EBANDS = -2058.57357755
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.15185655 eV
energy without entropy = -393.07109662 energy(sigma->0) = -393.12493657
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3384
total energy-change (2. order) :-0.2402258E-03 (-0.4016124E-04)
number of electron 299.0000060 magnetization 0.3104379
augmentation part -4.2403559 magnetization -0.3582592
Broyden mixing:
rms(total) = 0.19944E-01 rms(broyden)= 0.19935E-01
rms(prec ) = 0.21104E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9836
2.5374 2.5374 1.4104 1.2640 1.2640 0.9708 0.9708 0.9694 0.7928 0.6224
0.6224 0.5856 0.4220 0.3186 0.3186 0.1319
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23504.54726086
-Hartree energ DENC = -35512.81066802
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 206.83858709
PAW double counting = 29561.59081447 -28893.23642446
entropy T*S EENTRO = -0.08178364
eigenvalues EBANDS = -2058.20550698
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.15209677 eV
energy without entropy = -393.07031313 energy(sigma->0) = -393.12483556
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3664
total energy-change (2. order) :-0.9603814E-04 (-0.1114806E-03)
number of electron 299.0000060 magnetization 0.2296937
augmentation part -4.2383706 magnetization -0.3892677
Broyden mixing:
rms(total) = 0.31735E-01 rms(broyden)= 0.31723E-01
rms(prec ) = 0.38028E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1097
3.5588 2.5404 2.5404 1.2348 1.2348 1.0392 1.0392 0.8190 0.8190 0.9538
0.8349 0.3186 0.3186 0.4235 0.5487 0.5087 0.1319
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23504.54726086
-Hartree energ DENC = -35512.76206712
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 206.82893288
PAW double counting = 29551.56806133 -28883.21361320
entropy T*S EENTRO = -0.08692853
eigenvalues EBANDS = -2058.23946293
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.15219281 eV
energy without entropy = -393.06526428 energy(sigma->0) = -393.12321663
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 3368
total energy-change (2. order) : 0.1768559E-02 (-0.1209595E-02)
number of electron 299.0000060 magnetization 0.1599216
augmentation part -4.2420303 magnetization -0.2468172
Broyden mixing:
rms(total) = 0.28308E-01 rms(broyden)= 0.28302E-01
rms(prec ) = 0.30816E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3036
6.4468 2.6186 2.6186 1.6402 1.1822 1.1822 1.1071 1.1071 0.8482 0.8482
0.7814 0.7814 0.3186 0.3186 0.4226 0.5559 0.5559 0.1319
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23504.54726086
-Hartree energ DENC = -35511.80999193
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 206.82050242
PAW double counting = 29553.01658211 -28884.66526190
entropy T*S EENTRO = -0.09323013
eigenvalues EBANDS = -2059.17190957
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.15042425 eV
energy without entropy = -393.05719412 energy(sigma->0) = -393.11934754
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 3528
total energy-change (2. order) : 0.6634114E-03 (-0.5724640E-03)
number of electron 299.0000060 magnetization 0.1197733
augmentation part -4.2423722 magnetization -0.1053169
Broyden mixing:
rms(total) = 0.27463E-01 rms(broyden)= 0.27459E-01
rms(prec ) = 0.31026E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3189
6.7224 2.6435 2.6435 1.7583 1.2816 1.2816 1.1378 1.1378 0.8841 0.8841
0.8492 0.7615 0.7615 0.3186 0.3186 0.4228 0.5847 0.5354 0.1319
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23504.54726086
-Hartree energ DENC = -35512.17656744
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 206.82452039
PAW double counting = 29538.87527601 -28870.52452227
entropy T*S EENTRO = -0.09714152
eigenvalues EBANDS = -2058.80421077
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.14976084 eV
energy without entropy = -393.05261932 energy(sigma->0) = -393.11738033
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 4080
total energy-change (2. order) :-0.3192754E-03 (-0.3210505E-03)
number of electron 299.0000060 magnetization 0.0809678
augmentation part -4.2426830 magnetization -0.0579490
Broyden mixing:
rms(total) = 0.15576E-01 rms(broyden)= 0.15542E-01
rms(prec ) = 0.18244E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3469
7.1916 3.0285 2.3611 1.9532 1.3684 1.3684 1.1904 1.1904 0.9060 0.9060
0.9281 0.7919 0.7919 0.3186 0.3186 0.4226 0.6342 0.6070 0.5285 0.1319
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23504.54726086
-Hartree energ DENC = -35513.16145011
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 206.83097731
PAW double counting = 29527.58737274 -28859.23235972
entropy T*S EENTRO = -0.09362237
eigenvalues EBANDS = -2057.83388273
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.15008011 eV
energy without entropy = -393.05645775 energy(sigma->0) = -393.11887266
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 3424
total energy-change (2. order) :-0.1161236E-02 (-0.2172623E-03)
number of electron 299.0000060 magnetization 0.0671897
augmentation part -4.2410970 magnetization 0.0134347
Broyden mixing:
rms(total) = 0.12393E-01 rms(broyden)= 0.12386E-01
rms(prec ) = 0.15659E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3419
7.1910 3.1803 2.5479 2.0706 1.3902 1.3902 1.1050 1.1050 1.0239 0.9002
0.9002 0.8526 0.8526 0.1319 0.6874 0.6874 0.3186 0.3186 0.4227 0.5523
0.5523
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23504.54726086
-Hartree energ DENC = -35514.25825312
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 206.83768043
PAW double counting = 29520.34990589 -28851.99386019
entropy T*S EENTRO = -0.09399350
eigenvalues EBANDS = -2056.74560563
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.15124135 eV
energy without entropy = -393.05724785 energy(sigma->0) = -393.11991018
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 3744
total energy-change (2. order) :-0.1331159E-02 (-0.1615538E-03)
number of electron 299.0000060 magnetization 0.0574561
augmentation part -4.2372476 magnetization 0.0045750
Broyden mixing:
rms(total) = 0.18360E-01 rms(broyden)= 0.18331E-01
rms(prec ) = 0.23494E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3491
7.2147 3.3766 2.5832 2.1343 1.4394 1.4394 1.1890 1.1890 1.0996 0.9149
0.9149 0.8769 0.8769 0.1319 0.7544 0.7544 0.3186 0.3186 0.4227 0.6377
0.5469 0.5469
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23504.54726086
-Hartree energ DENC = -35515.44247854
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 206.83914452
PAW double counting = 29515.53258022 -28847.17652595
entropy T*S EENTRO = -0.09827639
eigenvalues EBANDS = -2055.55990113
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.15257251 eV
energy without entropy = -393.05429612 energy(sigma->0) = -393.11981371
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 3384
total energy-change (2. order) :-0.1440325E-02 (-0.5098777E-04)
number of electron 299.0000060 magnetization 0.0403015
augmentation part -4.2370327 magnetization -0.0190176
Broyden mixing:
rms(total) = 0.21820E-01 rms(broyden)= 0.21817E-01
rms(prec ) = 0.27967E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3300
7.2221 3.5641 2.5092 2.1869 1.3717 1.3717 1.3757 1.3757 1.1143 0.9322
0.9322 0.8683 0.8683 0.1319 0.7254 0.7254 0.3186 0.3186 0.4227 0.6337
0.5586 0.5586 0.5038
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23504.54726086
-Hartree energ DENC = -35516.63550385
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 206.84734340
PAW double counting = 29522.41510211 -28854.05907040
entropy T*S EENTRO = -0.09865073
eigenvalues EBANDS = -2054.37611813
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.15401283 eV
energy without entropy = -393.05536210 energy(sigma->0) = -393.12112926
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 3792
total energy-change (2. order) :-0.8221210E-03 (-0.5268971E-04)
number of electron 299.0000060 magnetization 0.0240562
augmentation part -4.2371793 magnetization -0.0116768
Broyden mixing:
rms(total) = 0.16389E-01 rms(broyden)= 0.16388E-01
rms(prec ) = 0.21065E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2969
7.2300 3.6657 2.5148 2.1595 1.3578 1.3578 1.4168 1.4168 1.1259 0.9327
0.9327 0.8719 0.8719 0.1319 0.7161 0.7161 0.3186 0.3186 0.6350 0.4227
0.5375 0.5375 0.4689 0.4689
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23504.54726086
-Hartree energ DENC = -35517.42786742
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 206.85148848
PAW double counting = 29529.51755495 -28861.16023905
entropy T*S EENTRO = -0.09775583
eigenvalues EBANDS = -2053.59090085
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.15483495 eV
energy without entropy = -393.05707913 energy(sigma->0) = -393.12224968
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 3424
total energy-change (2. order) :-0.8582681E-03 (-0.6471096E-04)
number of electron 299.0000060 magnetization 0.0188453
augmentation part -4.2365975 magnetization -0.0000475
Broyden mixing:
rms(total) = 0.16915E-01 rms(broyden)= 0.16915E-01
rms(prec ) = 0.21540E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2592
7.2298 3.6568 2.5056 2.1610 1.3553 1.3553 1.4238 1.4238 1.1235 0.9319
0.9319 0.8707 0.8707 0.7107 0.7107 0.6339 0.3186 0.3186 0.4227 0.5387
0.5387 0.5439 0.5439 0.1319 0.2264
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23504.54726086
-Hartree energ DENC = -35518.25090692
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 206.85458479
PAW double counting = 29530.99364318 -28862.63563808
entropy T*S EENTRO = -0.09754706
eigenvalues EBANDS = -2052.77271389
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.15569322 eV
energy without entropy = -393.05814616 energy(sigma->0) = -393.12317754
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------