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 20:06:10
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 0.021 0.462 0.075- 3 2.32 12 2.36 22 2.39 18 2.41
2 0.012 0.543 0.433- 43 1.71 23 2.33 4 2.35 11 2.37
3 0.274 0.464 0.192- 1 2.32 10 2.32 4 2.35 20 2.38
4 0.265 0.541 0.312- 44 1.75 3 2.35 2 2.35 21 2.36
5 0.005 0.239 0.431- 49 1.73 25 2.29 6 2.29 16 2.33
6 0.255 0.239 0.316- 50 1.73 24 2.29 5 2.29 8 2.33
7 0.005 0.311 0.062- 8 2.34 27 2.34 18 2.37
8 0.255 0.311 0.186- 6 2.33 7 2.34 26 2.34 10 2.37
9 0.005 0.388 0.436- 10 2.34 29 2.34 11 2.36 16 2.37
10 0.255 0.388 0.312- 3 2.32 9 2.34 28 2.34 8 2.37
11 0.013 0.466 0.556- 32 2.34 9 2.36 2 2.37 13 2.38
12 0.018 0.541 0.957- 45 1.71 14 2.31 1 2.36 33 2.38
13 0.257 0.470 0.691- 11 2.38 30 2.38 19 2.45 14 2.46
14 0.241 0.551 0.816- 41 1.79 12 2.31 31 2.34 13 2.46
15 0.255 0.239 0.816- 51 1.65 34 2.29 17 2.33
16 0.005 0.311 0.562- 5 2.33 17 2.34 36 2.34 9 2.37
17 0.255 0.311 0.686- 15 2.33 16 2.34 19 2.37
18 0.005 0.388 0.936- 19 2.34 38 2.34 7 2.37 1 2.41
19 0.255 0.388 0.812- 18 2.34 37 2.34 17 2.37 13 2.45
20 0.514 0.468 0.052- 48 2.00 3 2.38 37 2.39 22 2.40 31 2.48
21 0.519 0.544 0.434- 42 1.80 23 2.35 4 2.36 30 2.38
22 0.756 0.463 0.191- 23 2.31 29 2.31 1 2.39 20 2.40
23 0.766 0.540 0.306- 46 1.71 22 2.31 2 2.33 21 2.35
24 0.505 0.239 0.431- 6 2.29 25 2.29
25 0.755 0.239 0.316- 52 1.70 24 2.29 5 2.29 27 2.33
26 0.505 0.311 0.062- 34 2.33 27 2.34 8 2.34 37 2.37
27 0.755 0.311 0.186- 25 2.33 7 2.34 26 2.34 29 2.37
28 0.505 0.388 0.436- 10 2.34 29 2.34 30 2.40
29 0.755 0.388 0.312- 22 2.31 9 2.34 28 2.34 27 2.37
30 0.507 0.467 0.560- 32 2.35 21 2.38 13 2.38 28 2.40
31 0.489 0.554 0.941- 47 1.70 14 2.34 33 2.38 20 2.48
32 0.762 0.466 0.679- 11 2.34 30 2.35 33 2.42 38 2.44
33 0.756 0.531 0.842- 48 1.74 12 2.38 31 2.38 32 2.42
34 0.505 0.239 0.931- 53 1.70 35 2.29 15 2.29 26 2.33
35 0.755 0.239 0.816- 54 1.68 34 2.29 36 2.33
36 0.755 0.311 0.686- 35 2.33 16 2.34 38 2.37
37 0.505 0.388 0.936- 19 2.34 38 2.34 26 2.37 20 2.39
38 0.755 0.388 0.812- 18 2.34 37 2.34 36 2.37 32 2.44
39 0.105 0.668 0.790- 41 1.63 57 2.03 55 2.04 59 2.08
40 0.512 0.668 0.473- 42 1.60 75 1.99 58 2.01 56 2.05
41 0.182 0.611 0.742- 39 1.63 14 1.79
42 0.529 0.607 0.510- 40 1.60 21 1.80
43 0.998 0.599 0.524- 60 0.93 2 1.71
44 0.276 0.597 0.217- 61 1.04 4 1.75
45 0.031 0.594 0.055- 62 1.02 12 1.71
46 0.772 0.592 0.204- 63 1.00 23 1.71
47 0.512 0.605 0.040- 64 1.00 31 1.70
48 0.711 0.476 0.933- 65 1.01 33 1.74 20 2.00
49 0.989 0.185 0.529- 68 0.97 5 1.73
50 0.248 0.185 0.219- 69 0.98 6 1.73
51 0.185 0.178 0.790- 70 0.99 15 1.65
52 0.784 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 0.752- 73 1.00 35 1.68
55 0.260 0.701 0.921- 39 2.04
56 0.719 0.692 0.367- 40 2.05
57 0.856 0.664 0.853- 39 2.03
58 0.530 0.706 0.635- 40 2.01
59 0.085 0.720 0.642- 39 2.08
60 0.076 0.598 0.591- 43 0.93
61 0.173 0.597 0.154- 44 1.04
62 0.925 0.596 0.112- 45 1.02
63 0.670 0.598 0.148- 46 1.00
64 0.418 0.606 0.104- 47 1.00
65 0.814 0.452 0.946- 48 1.01
66 0.210 0.687 0.451- 75 0.99
67 0.300 0.663 0.326- 75 1.13
68 1.000 0.150 0.489- 49 0.97
69 0.129 0.176 0.193- 50 0.98
70 0.059 0.174 0.773- 51 0.99
71 0.701 0.180 0.159- 52 0.99
72 0.413 0.182 0.086- 53 0.99
73 0.859 0.184 0.664- 54 1.00
74 0.314 0.726 0.359- 75 0.82
75 0.301 0.698 0.392- 74 0.82 66 0.99 67 1.13 40 1.99
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)
0.020699130 0.462197650 0.074891270
0.011568070 0.543238970 0.433491290
0.274489240 0.463777660 0.192012080
0.265247770 0.540992830 0.311695080
0.005443240 0.238580140 0.431473760
0.255443240 0.238580140 0.316488360
0.005443240 0.311497500 0.062090900
0.255443240 0.311497500 0.185871220
0.005443240 0.388001630 0.435703350
0.255443240 0.388001630 0.312258770
0.012868570 0.465905810 0.555811870
0.018455520 0.540755990 0.957323380
0.257251330 0.469669810 0.690932730
0.240908540 0.550782170 0.815635970
0.255443240 0.238580140 0.816488360
0.005443240 0.311497500 0.562090900
0.255443240 0.311497500 0.685871220
0.005443240 0.388001630 0.935703350
0.255443240 0.388001630 0.812258770
0.513572350 0.468162070 0.051517340
0.518819380 0.543672410 0.434339060
0.755574940 0.463301350 0.191252070
0.765688300 0.540181710 0.306460110
0.505443240 0.238580140 0.431473760
0.755443240 0.238580140 0.316488360
0.505443240 0.311497500 0.062090900
0.755443240 0.311497500 0.185871220
0.505443240 0.388001630 0.435703350
0.755443240 0.388001630 0.312258770
0.506580550 0.466649230 0.559851330
0.489210920 0.553627930 0.940866350
0.762272750 0.465696020 0.679468880
0.756360230 0.531040310 0.842327440
0.505443240 0.238580140 0.931473760
0.755443240 0.238580140 0.816488360
0.755443240 0.311497500 0.685871220
0.505443240 0.388001630 0.935703350
0.755443240 0.388001630 0.812258770
0.104618720 0.667571140 0.789975800
0.512315080 0.667505330 0.472808460
0.181885840 0.611348340 0.742215190
0.528594090 0.606769200 0.510273960
0.997810460 0.598516030 0.524144630
0.275911390 0.596952730 0.216888900
0.030994390 0.593840260 0.054907360
0.772442820 0.591745050 0.204104760
0.512087710 0.605262580 0.039668390
0.711458930 0.476075960 0.932916370
0.988896700 0.184647350 0.528695190
0.247509040 0.184681440 0.218582810
0.184992400 0.178304720 0.789548510
0.784413250 0.183700100 0.227709570
0.515229180 0.186167930 0.029968960
0.821896620 0.181790220 0.752282470
0.260201230 0.701182300 0.920549320
0.719224390 0.691533220 0.367210850
0.855777430 0.664006740 0.853026570
0.529937160 0.705828090 0.634640080
0.085034350 0.719611780 0.642392560
0.075550820 0.598353120 0.590543910
0.172979230 0.597167180 0.154128600
0.924787590 0.595925710 0.111980120
0.670483510 0.597576970 0.148357480
0.418451760 0.605987780 0.104129270
0.814023110 0.451729190 0.946126600
0.209946460 0.686602750 0.450955700
0.300033440 0.663087230 0.325812640
0.999623480 0.150294080 0.489227550
0.128947590 0.175596400 0.193134770
0.058843250 0.173755020 0.772834640
0.700851710 0.179565790 0.158811910
0.413456580 0.182205820 0.085908310
0.858601860 0.183923780 0.663784940
0.314160910 0.726487680 0.359112350
0.301096310 0.697689930 0.391548150
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)
0.02069913 0.46219765 0.07489127
0.01156807 0.54323897 0.43349129
0.27448924 0.46377766 0.19201208
0.26524777 0.54099283 0.31169508
0.00544324 0.23858014 0.43147376
0.25544324 0.23858014 0.31648836
0.00544324 0.31149750 0.06209090
0.25544324 0.31149750 0.18587122
0.00544324 0.38800163 0.43570335
0.25544324 0.38800163 0.31225877
0.01286857 0.46590581 0.55581187
0.01845552 0.54075599 0.95732338
0.25725133 0.46966981 0.69093273
0.24090854 0.55078217 0.81563597
0.25544324 0.23858014 0.81648836
0.00544324 0.31149750 0.56209090
0.25544324 0.31149750 0.68587122
0.00544324 0.38800163 0.93570335
0.25544324 0.38800163 0.81225877
0.51357235 0.46816207 0.05151734
0.51881938 0.54367241 0.43433906
0.75557494 0.46330135 0.19125207
0.76568830 0.54018171 0.30646011
0.50544324 0.23858014 0.43147376
0.75544324 0.23858014 0.31648836
0.50544324 0.31149750 0.06209090
0.75544324 0.31149750 0.18587122
0.50544324 0.38800163 0.43570335
0.75544324 0.38800163 0.31225877
0.50658055 0.46664923 0.55985133
0.48921092 0.55362793 0.94086635
0.76227275 0.46569602 0.67946888
0.75636023 0.53104031 0.84232744
0.50544324 0.23858014 0.93147376
0.75544324 0.23858014 0.81648836
0.75544324 0.31149750 0.68587122
0.50544324 0.38800163 0.93570335
0.75544324 0.38800163 0.81225877
0.10461872 0.66757114 0.78997580
0.51231508 0.66750533 0.47280846
0.18188584 0.61134834 0.74221519
0.52859409 0.60676920 0.51027396
0.99781046 0.59851603 0.52414463
0.27591139 0.59695273 0.21688890
0.03099439 0.59384026 0.05490736
0.77244282 0.59174505 0.20410476
0.51208771 0.60526258 0.03966839
0.71145893 0.47607596 0.93291637
0.98889670 0.18464735 0.52869519
0.24750904 0.18468144 0.21858281
0.18499240 0.17830472 0.78954851
0.78441325 0.18370010 0.22770957
0.51522918 0.18616793 0.02996896
0.82189662 0.18179022 0.75228247
0.26020123 0.70118230 0.92054932
0.71922439 0.69153322 0.36721085
0.85577743 0.66400674 0.85302657
0.52993716 0.70582809 0.63464008
0.08503435 0.71961178 0.64239256
0.07555082 0.59835312 0.59054391
0.17297923 0.59716718 0.15412860
0.92478759 0.59592571 0.11198012
0.67048351 0.59757697 0.14835748
0.41845176 0.60598778 0.10412927
0.81402311 0.45172919 0.94612660
0.20994646 0.68660275 0.45095570
0.30003344 0.66308723 0.32581264
0.99962348 0.15029408 0.48922755
0.12894759 0.17559640 0.19313477
0.05884325 0.17375502 0.77283464
0.70085171 0.17956579 0.15881191
0.41345658 0.18220582 0.08590831
0.85860186 0.18392378 0.66378494
0.31416091 0.72648768 0.35911235
0.30109631 0.69768993 0.39154815
position of ions in cartesian coordinates (Angst):
0.15861950 11.70571012 0.81161616
0.08864728 13.75817880 4.69785782
2.10343850 11.74572577 2.08088483
2.03262019 13.70129261 3.37792062
0.04171209 6.04232834 4.67599332
1.95748709 6.04232834 3.42986664
0.04171209 7.88904798 0.67289523
1.95748709 7.88904798 2.01433474
0.04171209 9.82660688 4.72183049
1.95748709 9.82660688 3.38402948
0.09861314 11.79962373 6.02347775
0.14142650 13.69529435 10.37476237
1.97134267 11.89495154 7.48781764
1.84610623 13.94921939 8.83925907
1.95748709 6.04232834 8.84849664
0.04171209 7.88904798 6.09152523
1.95748709 7.88904798 7.43296474
0.04171209 9.82660688 10.14046049
1.95748709 9.82660688 8.80265948
3.93555628 11.85676622 0.55830681
3.97576479 13.76915619 4.70704532
5.79004632 11.73366265 2.07264841
5.86754601 13.68075002 3.32118789
3.87326209 6.04232834 4.67599332
5.78903709 6.04232834 3.42986664
3.87326209 7.88904798 0.67289523
5.78903709 7.88904798 2.01433474
3.87326209 9.82660688 4.72183049
5.78903709 9.82660688 3.38402948
3.88197741 11.81845173 6.06725442
3.74887220 14.02129168 10.19641326
5.84137231 11.79431054 7.36358091
5.79606408 13.44923310 9.12852147
3.87326209 6.04232834 10.09462332
5.78903709 6.04232834 8.84849664
5.78903709 7.88904798 7.43296474
3.87326209 9.82660688 10.14046049
5.78903709 9.82660688 8.80265948
0.80170371 16.90704021 8.56117314
3.92592169 16.90537349 5.12394821
1.39380938 15.48313033 8.04357899
4.05066937 15.36715811 5.52997158
7.64632134 15.15813668 5.68029163
2.11433657 15.11854423 2.35048140
0.23751311 15.03971719 0.59504534
5.91930657 14.98665349 2.21193635
3.92417933 15.32900115 0.42989666
5.45198093 12.05719498 10.11025726
7.57801430 4.67641572 5.72960723
1.89668652 4.67727909 2.36883874
1.41761526 4.51578100 8.55654249
6.01103718 4.65242547 2.46774781
3.94825273 4.71492623 0.32478141
6.29827599 4.60405547 8.15268072
1.99394805 17.75828317 9.97623232
5.51148842 17.51390864 3.97955946
6.55790802 16.81676750 9.24447073
4.06096145 17.87594337 6.87775955
0.65162673 18.22503186 6.96177519
0.57895349 15.15401079 6.39987789
1.32555714 15.12397543 1.67033171
7.08673978 15.09253372 1.21355768
5.13798219 15.13435386 1.60778858
3.20663768 15.34736771 1.12847597
6.23794049 11.44058381 10.25341996
1.60884072 17.38903857 4.88712417
2.29918625 16.79347980 3.53091629
7.66021469 3.80637793 5.30188616
0.98813828 4.44718955 2.09305172
0.45092171 4.40055439 8.37540993
5.37069674 4.54771911 1.72108596
3.16835912 4.61458104 0.93101069
6.57955191 4.65809044 7.19360998
2.40744647 18.39917228 3.89179391
2.30733113 17.66983471 4.24330910
--------------------------------------------------------------------------------------------------------
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 1295834. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 8401. 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 4218 (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) : 0.1831327E+04 (-0.1020197E+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 = 23307.54134186
-Hartree energ DENC = -34778.93993403
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 173.78966133
PAW double counting = 10239.95902789 -9563.30171726
entropy T*S EENTRO = -0.02497077
eigenvalues EBANDS = -345.90167412
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1831.32735880 eV
energy without entropy = 1831.35232957 energy(sigma->0) = 1831.33568239
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 4000
total energy-change (2. order) :-0.1944889E+04 (-0.1870571E+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 = 23307.54134186
-Hartree energ DENC = -34778.93993403
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 173.78966133
PAW double counting = 10239.95902789 -9563.30171726
entropy T*S EENTRO = 0.00631021
eigenvalues EBANDS = -2290.82233112
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -113.56201722 eV
energy without entropy = -113.56832743 energy(sigma->0) = -113.56412062
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3432
total energy-change (2. order) :-0.2937173E+03 (-0.2902777E+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 = 23307.54134186
-Hartree energ DENC = -34778.93993403
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 173.78966133
PAW double counting = 10239.95902789 -9563.30171726
entropy T*S EENTRO = 0.00018645
eigenvalues EBANDS = -2584.53349564
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.27930550 eV
energy without entropy = -407.27949195 energy(sigma->0) = -407.27936765
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3792
total energy-change (2. order) :-0.1360312E+02 (-0.1354603E+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 = 23307.54134186
-Hartree energ DENC = -34778.93993403
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 173.78966133
PAW double counting = 10239.95902789 -9563.30171726
entropy T*S EENTRO = 0.00300163
eigenvalues EBANDS = -2598.13943179
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -420.88242647 eV
energy without entropy = -420.88542810 energy(sigma->0) = -420.88342701
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3792
total energy-change (2. order) :-0.4381892E+00 (-0.4378570E+00)
number of electron 299.0000127 magnetization 0.4135153
augmentation part -2.3702582 magnetization 0.3066941
Broyden mixing:
rms(total) = 0.40338E+01 rms(broyden)= 0.40313E+01
rms(prec ) = 0.41831E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23307.54134186
-Hartree energ DENC = -34778.93993403
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 173.78966133
PAW double counting = 10239.95902789 -9563.30171726
entropy T*S EENTRO = 0.00317921
eigenvalues EBANDS = -2598.57779861
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -421.32061571 eV
energy without entropy = -421.32379492 energy(sigma->0) = -421.32167545
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3824
total energy-change (2. order) : 0.2666506E+02 (-0.1092376E+02)
number of electron 299.0000119 magnetization 0.3841743
augmentation part -3.9498953 magnetization 0.2599784
Broyden mixing:
rms(total) = 0.23895E+01 rms(broyden)= 0.23888E+01
rms(prec ) = 0.24196E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0781
1.0781
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23307.54134186
-Hartree energ DENC = -35129.10673276
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 196.09375523
PAW double counting = 16501.11173118 -15831.08528520
entropy T*S EENTRO = 0.00653972
eigenvalues EBANDS = -2237.42252890
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.65555498 eV
energy without entropy = -394.66209469 energy(sigma->0) = -394.65773488
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3368
total energy-change (2. order) : 0.2623211E+00 (-0.1536211E+01)
number of electron 299.0000119 magnetization 0.3512485
augmentation part -4.4880590 magnetization 0.2349867
Broyden mixing:
rms(total) = 0.10987E+01 rms(broyden)= 0.10985E+01
rms(prec ) = 0.11260E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1966
1.1966 1.1966
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23307.54134186
-Hartree energ DENC = -35209.88932934
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 201.21031546
PAW double counting = 23698.06258973 -23029.03052421
entropy T*S EENTRO = 0.01844983
eigenvalues EBANDS = -2160.51170113
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.39323391 eV
energy without entropy = -394.41168374 energy(sigma->0) = -394.39938385
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3912
total energy-change (2. order) : 0.7118106E+00 (-0.2496509E+00)
number of electron 299.0000121 magnetization 0.3060353
augmentation part -4.2906908 magnetization 0.1920926
Broyden mixing:
rms(total) = 0.51920E+00 rms(broyden)= 0.51916E+00
rms(prec ) = 0.53398E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4824
2.3708 1.0382 1.0382
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23307.54134186
-Hartree energ DENC = -35242.70859274
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 203.01787218
PAW double counting = 26790.14039111 -26121.34349206
entropy T*S EENTRO = 0.02032601
eigenvalues EBANDS = -2128.55489358
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.68142332 eV
energy without entropy = -393.70174933 energy(sigma->0) = -393.68819866
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3568
total energy-change (2. order) : 0.1871674E+00 (-0.9087177E-01)
number of electron 299.0000121 magnetization 0.2864306
augmentation part -4.1986679 magnetization 0.1787282
Broyden mixing:
rms(total) = 0.13446E+00 rms(broyden)= 0.13441E+00
rms(prec ) = 0.14721E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3596
2.5418 1.0649 1.0649 0.7670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23307.54134186
-Hartree energ DENC = -35315.85904812
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 206.91528263
PAW double counting = 29300.47328880 -28632.31226647
entropy T*S EENTRO = 0.02079405
eigenvalues EBANDS = -2058.47927261
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.49425596 eV
energy without entropy = -393.51505001 energy(sigma->0) = -393.50118731
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3552
total energy-change (2. order) : 0.4721738E-02 (-0.4571616E-01)
number of electron 299.0000120 magnetization 0.2737758
augmentation part -4.2352148 magnetization 0.1642528
Broyden mixing:
rms(total) = 0.11505E+00 rms(broyden)= 0.11501E+00
rms(prec ) = 0.12376E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2503
2.5785 1.0974 1.0974 0.9304 0.5480
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23307.54134186
-Hartree energ DENC = -35330.09489685
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 207.52387313
PAW double counting = 29554.68896988 -28886.55302119
entropy T*S EENTRO = 0.01811330
eigenvalues EBANDS = -2044.81953825
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.48953423 eV
energy without entropy = -393.50764752 energy(sigma->0) = -393.49557199
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3544
total energy-change (2. order) : 0.7623275E-02 (-0.1069728E-01)
number of electron 299.0000121 magnetization 0.2597099
augmentation part -4.2539150 magnetization 0.1505373
Broyden mixing:
rms(total) = 0.93012E-01 rms(broyden)= 0.92997E-01
rms(prec ) = 0.98167E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1919
2.5956 1.1167 1.1167 0.8644 0.7290 0.7290
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23307.54134186
-Hartree energ DENC = -35337.25993863
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 207.61173657
PAW double counting = 29575.69162623 -28907.51180932
entropy T*S EENTRO = 0.01764297
eigenvalues EBANDS = -2037.77813454
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.48191095 eV
energy without entropy = -393.49955392 energy(sigma->0) = -393.48779194
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3584
total energy-change (2. order) : 0.6660478E-02 (-0.1528349E-02)
number of electron 299.0000121 magnetization 0.2306434
augmentation part -4.2462410 magnetization 0.1222193
Broyden mixing:
rms(total) = 0.58095E-01 rms(broyden)= 0.58093E-01
rms(prec ) = 0.63991E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3147
2.7427 1.9692 0.9876 0.9876 0.9696 0.9696 0.5767
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23307.54134186
-Hartree energ DENC = -35341.83754223
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 207.62527598
PAW double counting = 29503.29875368 -28835.07351147
entropy T*S EENTRO = 0.01705007
eigenvalues EBANDS = -2033.25224225
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.47525047 eV
energy without entropy = -393.49230055 energy(sigma->0) = -393.48093383
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3688
total energy-change (2. order) : 0.7075984E-02 (-0.2140526E-02)
number of electron 299.0000121 magnetization 0.2146191
augmentation part -4.2365390 magnetization 0.1070292
Broyden mixing:
rms(total) = 0.21371E-01 rms(broyden)= 0.21359E-01
rms(prec ) = 0.26503E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2835
2.7638 2.4126 0.9146 0.9146 0.9533 0.9533 0.7618 0.5939
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23307.54134186
-Hartree energ DENC = -35352.90672518
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 207.69775181
PAW double counting = 29412.32714854 -28744.04073199
entropy T*S EENTRO = 0.01624120
eigenvalues EBANDS = -2022.30882462
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.46817449 eV
energy without entropy = -393.48441569 energy(sigma->0) = -393.47358822
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3632
total energy-change (2. order) : 0.1071660E-02 (-0.7549828E-03)
number of electron 299.0000121 magnetization 0.2035592
augmentation part -4.2294196 magnetization 0.0957382
Broyden mixing:
rms(total) = 0.20556E-01 rms(broyden)= 0.20552E-01
rms(prec ) = 0.23753E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2601
2.7607 2.6216 0.8759 0.8759 1.0529 1.0529 0.9206 0.6492 0.5313
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23307.54134186
-Hartree energ DENC = -35357.61147928
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 207.70301669
PAW double counting = 29359.28465466 -28690.97433669
entropy T*S EENTRO = 0.01554093
eigenvalues EBANDS = -2017.63146489
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.46710283 eV
energy without entropy = -393.48264376 energy(sigma->0) = -393.47228314
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3560
total energy-change (2. order) :-0.2390643E-03 (-0.6000755E-03)
number of electron 299.0000121 magnetization 0.1914680
augmentation part -4.2284684 magnetization 0.0826647
Broyden mixing:
rms(total) = 0.13738E-01 rms(broyden)= 0.13731E-01
rms(prec ) = 0.16503E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2365
2.6283 2.6283 1.1657 1.1657 0.9631 0.9631 0.8078 0.8078 0.6541 0.5809
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23307.54134186
-Hartree energ DENC = -35360.75115180
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 207.72881169
PAW double counting = 29367.76269115 -28699.45356741
entropy T*S EENTRO = 0.01519209
eigenvalues EBANDS = -2014.51628338
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.46734189 eV
energy without entropy = -393.48253398 energy(sigma->0) = -393.47240592
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3856
total energy-change (2. order) :-0.7495596E-03 (-0.1838669E-03)
number of electron 299.0000121 magnetization 0.1754137
augmentation part -4.2333949 magnetization 0.0653929
Broyden mixing:
rms(total) = 0.92985E-02 rms(broyden)= 0.92952E-02
rms(prec ) = 0.11910E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2809
2.7427 2.7427 1.8134 0.8414 0.8414 0.9590 0.9590 1.0132 1.0132 0.6305
0.5332
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23307.54134186
-Hartree energ DENC = -35363.84418944
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 207.77681141
PAW double counting = 29405.90029947 -28737.60300101
entropy T*S EENTRO = 0.01491454
eigenvalues EBANDS = -2011.45989218
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.46809145 eV
energy without entropy = -393.48300599 energy(sigma->0) = -393.47306297
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3696
total energy-change (2. order) :-0.9100149E-03 (-0.9595595E-04)
number of electron 299.0000121 magnetization 0.1577344
augmentation part -4.2351207 magnetization 0.0457539
Broyden mixing:
rms(total) = 0.60671E-02 rms(broyden)= 0.60649E-02
rms(prec ) = 0.78947E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3483
3.2527 2.6322 2.2291 1.3224 0.9867 0.9867 0.9478 0.9478 0.8517 0.8517
0.6310 0.5393
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23307.54134186
-Hartree energ DENC = -35367.56026004
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 207.79943623
PAW double counting = 29412.45512259 -28744.15905388
entropy T*S EENTRO = 0.01467730
eigenvalues EBANDS = -2007.76588942
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.46900147 eV
energy without entropy = -393.48367877 energy(sigma->0) = -393.47389390
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3720
total energy-change (2. order) :-0.1371879E-02 (-0.1406562E-03)
number of electron 299.0000121 magnetization 0.1500777
augmentation part -4.2331688 magnetization 0.0353543
Broyden mixing:
rms(total) = 0.42750E-02 rms(broyden)= 0.42706E-02
rms(prec ) = 0.52629E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3670
4.0614 2.5099 2.3843 1.1665 1.1665 0.9682 0.9682 0.8295 0.8295 1.0266
0.7028 0.6223 0.5353
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23307.54134186
-Hartree energ DENC = -35370.88729920
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 207.80864413
PAW double counting = 29409.68737892 -28741.38849501
entropy T*S EENTRO = 0.01451696
eigenvalues EBANDS = -2004.45208490
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.47037335 eV
energy without entropy = -393.48489031 energy(sigma->0) = -393.47521233
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3688
total energy-change (2. order) :-0.6422297E-03 (-0.4062465E-04)
number of electron 299.0000121 magnetization 0.1478016
augmentation part -4.2330721 magnetization 0.0310179
Broyden mixing:
rms(total) = 0.43926E-02 rms(broyden)= 0.43915E-02
rms(prec ) = 0.50276E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3234
4.2690 2.5696 2.2657 1.1301 1.1301 1.0039 0.9995 0.9995 0.8400 0.8400
0.5435 0.6279 0.6544 0.6544
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23307.54134186
-Hartree energ DENC = -35372.36376063
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 207.82265681
PAW double counting = 29414.18297373 -28745.88540257
entropy T*S EENTRO = 0.01442561
eigenvalues EBANDS = -2002.98887428
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.47101558 eV
energy without entropy = -393.48544119 energy(sigma->0) = -393.47582412
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3560
total energy-change (2. order) :-0.2285493E-03 (-0.1093080E-04)
number of electron 299.0000121 magnetization 0.1406819
augmentation part -4.2334962 magnetization 0.0230230
Broyden mixing:
rms(total) = 0.35652E-02 rms(broyden)= 0.35647E-02
rms(prec ) = 0.41751E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3432
4.4178 2.4865 2.2681 1.2149 1.2149 0.9691 0.9691 1.0811 1.0811 1.0102
0.8101 0.8101 0.5374 0.6570 0.6210
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23307.54134186
-Hartree energ DENC = -35372.74868941
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 207.82510064
PAW double counting = 29415.32177391 -28747.02426191
entropy T*S EENTRO = 0.01443446
eigenvalues EBANDS = -2002.60656757
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.47124413 eV
energy without entropy = -393.48567858 energy(sigma->0) = -393.47605561
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3480
total energy-change (2. order) :-0.8154808E-03 (-0.3625504E-04)
number of electron 299.0000121 magnetization 0.1340695
augmentation part -4.2328241 magnetization 0.0123512
Broyden mixing:
rms(total) = 0.18352E-02 rms(broyden)= 0.18342E-02
rms(prec ) = 0.24074E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3666
4.6676 2.4731 2.3196 1.6617 1.6617 0.9078 0.9078 1.0180 1.0180 0.8164
0.8164 0.9069 0.7621 0.7621 0.5394 0.6276
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23307.54134186
-Hartree energ DENC = -35373.69305255
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 207.82724966
PAW double counting = 29417.48635049 -28749.18849390
entropy T*S EENTRO = 0.01452657
eigenvalues EBANDS = -2001.66560563
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.47205961 eV
energy without entropy = -393.48658617 energy(sigma->0) = -393.47690180
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3480
total energy-change (2. order) :-0.7385693E-03 (-0.3939485E-04)
number of electron 299.0000121 magnetization 0.1332174
augmentation part -4.2324295 magnetization 0.0069821
Broyden mixing:
rms(total) = 0.26610E-02 rms(broyden)= 0.26604E-02
rms(prec ) = 0.28755E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3257
4.6183 2.5343 2.2791 1.5635 1.5635 0.8806 0.8806 0.8828 0.8828 0.9519
0.9881 0.9881 0.8917 0.8917 0.6296 0.5371 0.5742
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23307.54134186
-Hartree energ DENC = -35374.47838656
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 207.82703266
PAW double counting = 29417.54598767 -28749.24857928
entropy T*S EENTRO = 0.01465258
eigenvalues EBANDS = -2000.88047101
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.47279818 eV
energy without entropy = -393.48745076 energy(sigma->0) = -393.47768237
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2912
total energy-change (2. order) :-0.1702770E-03 (-0.8875860E-05)
number of electron 299.0000121 magnetization 0.1325393
augmentation part -4.2326798 magnetization 0.0042529
Broyden mixing:
rms(total) = 0.21649E-02 rms(broyden)= 0.21646E-02
rms(prec ) = 0.23724E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3759
4.7484 1.6903 2.4776 2.2443 1.8325 1.8325 0.8869 0.8869 0.8389 0.8389
0.9513 0.9513 0.9607 0.9607 0.8740 0.5385 0.6392 0.6133
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23307.54134186
-Hartree energ DENC = -35374.55474567
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 207.82543648
PAW double counting = 29416.38090966 -28748.08337688
entropy T*S EENTRO = 0.01471458
eigenvalues EBANDS = -2000.80287238
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.47296845 eV
energy without entropy = -393.48768304 energy(sigma->0) = -393.47787331
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 3080
total energy-change (2. order) :-0.1692533E-03 (-0.1376095E-04)
number of electron 299.0000121 magnetization 0.1319419
augmentation part -4.2328599 magnetization 0.0009414
Broyden mixing:
rms(total) = 0.17006E-02 rms(broyden)= 0.17002E-02
rms(prec ) = 0.18914E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4514
4.8259 3.8044 2.4019 2.4019 1.6897 1.6897 0.9195 0.9195 0.9496 0.9496
0.8791 0.8791 0.9358 0.9358 0.8238 0.5387 0.7342 0.6771 0.6223
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23307.54134186
-Hartree energ DENC = -35374.63948144
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 207.82397335
PAW double counting = 29415.10129048 -28746.80352964
entropy T*S EENTRO = 0.01479246
eigenvalues EBANDS = -2000.71714867
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.47313771 eV
energy without entropy = -393.48793017 energy(sigma->0) = -393.47806853
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2864
total energy-change (2. order) :-0.1491360E-03 (-0.1253775E-04)
number of electron 299.0000121 magnetization 0.1318921
augmentation part -4.2328729 magnetization -0.0017785
Broyden mixing:
rms(total) = 0.16653E-02 rms(broyden)= 0.16651E-02
rms(prec ) = 0.18090E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5328
5.7985 4.9421 2.4756 2.4756 1.2932 1.2932 1.2967 1.2967 0.9310 0.9310
1.0250 1.0250 0.8718 0.8718 0.8769 0.7277 0.7277 0.5387 0.6395 0.6178
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23307.54134186
-Hartree energ DENC = -35374.74578857
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 207.82335896
PAW double counting = 29414.40935422 -28746.11135029
entropy T*S EENTRO = 0.01488019
eigenvalues EBANDS = -2000.61070710
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.47328684 eV
energy without entropy = -393.48816703 energy(sigma->0) = -393.47824691
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) : 0.1636027E-04 (-0.7313128E-06)
number of electron 299.0000121 magnetization 0.1309771
augmentation part -4.2328515 magnetization -0.0022032
Broyden mixing:
rms(total) = 0.16430E-02 rms(broyden)= 0.16430E-02
rms(prec ) = 0.17903E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5294
6.5526 5.0027 2.6250 2.4074 1.3343 1.3343 1.3883 1.3883 0.9030 0.9030
0.9910 0.9910 0.8664 0.8664 0.8804 0.8804 0.7999 0.5387 0.6358 0.6105
0.2188
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23307.54134186
-Hartree energ DENC = -35374.73826936
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 207.82331413
PAW double counting = 29414.37741453 -28746.07943497
entropy T*S EENTRO = 0.01486342
eigenvalues EBANDS = -2000.61812398
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.47327048 eV
energy without entropy = -393.48813390 energy(sigma->0) = -393.47822496
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 2568
total energy-change (2. order) : 0.2728563E-04 (-0.9545432E-05)
number of electron 299.0000121 magnetization 0.1258382
augmentation part -4.2328952 magnetization -0.0050451
Broyden mixing:
rms(total) = 0.16212E-02 rms(broyden)= 0.16211E-02
rms(prec ) = 0.17743E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6670
8.5671 5.2889 3.1310 2.2728 2.0336 1.4647 1.4647 0.9159 0.9159 1.1349
1.1349 1.0632 0.8653 0.8653 0.9354 0.9354 0.8592 0.5385 0.6692 0.6123
0.6123 0.3929
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23307.54134186
-Hartree energ DENC = -35374.74315820
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 207.82277791
PAW double counting = 29414.08402337 -28745.78609740
entropy T*S EENTRO = 0.01478550
eigenvalues EBANDS = -2000.61254014
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.47324320 eV
energy without entropy = -393.48802870 energy(sigma->0) = -393.47817170
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 3224
total energy-change (2. order) :-0.2257317E-04 (-0.1571432E-03)
number of electron 299.0000121 magnetization 0.1211662
augmentation part -4.2329980 magnetization -0.0002999
Broyden mixing:
rms(total) = 0.21679E-02 rms(broyden)= 0.21665E-02
rms(prec ) = 0.22949E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6798
8.8264 5.7321 3.1006 2.2906 2.2906 1.3867 1.3867 1.3948 1.3948 0.9102
0.9102 0.9585 0.9585 0.8472 0.8472 0.9170 0.9170 0.7459 0.6708 0.5389
0.6301 0.5789 0.4026
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23307.54134186
-Hartree energ DENC = -35374.86473493
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 207.82125362
PAW double counting = 29413.09601603 -28744.79786209
entropy T*S EENTRO = 0.01449544
eigenvalues EBANDS = -2000.48939960
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.47326577 eV
energy without entropy = -393.48776121 energy(sigma->0) = -393.47809758
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 3344
total energy-change (2. order) :-0.1116624E-03 (-0.6500455E-04)
number of electron 299.0000121 magnetization 0.1147556
augmentation part -4.2329537 magnetization -0.0005863
Broyden mixing:
rms(total) = 0.20002E-02 rms(broyden)= 0.19991E-02
rms(prec ) = 0.21065E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7198
9.0402 6.3598 3.4789 2.3865 2.3865 1.4484 1.4484 1.5363 1.5363 0.9117
0.9117 0.9795 0.9795 0.8566 0.8566 0.8562 0.8562 0.7806 0.7806 0.7113
0.5386 0.6415 0.6084 0.3853
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23307.54134186
-Hartree energ DENC = -35375.07767622
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 207.82215942
PAW double counting = 29413.55019463 -28745.25177571
entropy T*S EENTRO = 0.01433054
eigenvalues EBANDS = -2000.27757585
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.47337743 eV
energy without entropy = -393.48770798 energy(sigma->0) = -393.47815428
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 3304
total energy-change (2. order) :-0.2126130E-03 (-0.7191202E-04)
number of electron 299.0000121 magnetization 0.1129851
augmentation part -4.2328164 magnetization 0.0042518
Broyden mixing:
rms(total) = 0.14535E-02 rms(broyden)= 0.14518E-02
rms(prec ) = 0.15279E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7186
8.9900 6.9252 3.6420 2.3720 2.3720 1.4576 1.4576 1.6472 1.6472 0.9102
0.9102 0.9799 0.9799 0.8587 0.8587 0.9067 0.9067 0.9258 0.7424 0.7424
0.6393 0.6116 0.5387 0.5475 0.3946
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23307.54134186
-Hartree energ DENC = -35375.32135394
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 207.82274967
PAW double counting = 29413.91484694 -28745.61644978
entropy T*S EENTRO = 0.01418479
eigenvalues EBANDS = -2000.03453348
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.47359005 eV
energy without entropy = -393.48777483 energy(sigma->0) = -393.47831831
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 2480
total energy-change (2. order) :-0.7966353E-04 (-0.2481356E-05)
number of electron 299.0000121 magnetization 0.1093529
augmentation part -4.2328816 magnetization 0.0016576
Broyden mixing:
rms(total) = 0.12426E-02 rms(broyden)= 0.12424E-02
rms(prec ) = 0.12999E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7270
9.1813 7.2794 3.8985 2.4714 2.3110 1.4341 1.4341 1.5750 1.5750 0.9129
0.9129 0.8608 0.8608 0.9951 0.9951 1.1102 1.0028 1.0028 0.8109 0.8109
0.5386 0.6460 0.6460 0.6502 0.5981 0.3879
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23307.54134186
-Hartree energ DENC = -35375.39939382
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 207.82345501
PAW double counting = 29413.89247766 -28745.59415708
entropy T*S EENTRO = 0.01416279
eigenvalues EBANDS = -1999.95718002
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.47366971 eV
energy without entropy = -393.48783250 energy(sigma->0) = -393.47839064
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------