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 2024.09.13 23:06:07
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 60
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
NPAR = 3
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 0.349 0.489 0.157-
2 0.991 0.650 0.409- 41 2.02
3 0.773 0.476 0.235- 22 1.65 29 2.42 56 2.44 23 2.62
4 0.568 0.620 0.347-
5 0.002 0.238 0.432- 49 1.87 25 2.29 6 2.29 16 2.33
6 0.252 0.238 0.317- 5 2.29 24 2.29 8 2.33
7 0.002 0.311 0.063- 8 2.34 27 2.34 18 2.37
8 0.252 0.311 0.187- 6 2.33 7 2.34 26 2.34 10 2.37
9 0.002 0.387 0.436- 10 2.34 29 2.34 16 2.37
10 0.252 0.387 0.313- 9 2.34 28 2.34 8 2.37
11 0.148 0.545 0.449- 23 2.62
12 0.041 0.590 0.004- 45 0.96 57 2.14 23 2.63
13 0.229 0.530 0.713- 32 2.55
14 0.097 0.668 0.667- 41 1.03 40 1.83
15 0.252 0.238 0.817- 51 2.07 34 2.29 17 2.33
16 0.002 0.311 0.563- 5 2.33 17 2.34 36 2.34 9 2.37
17 0.252 0.311 0.687- 15 2.33 16 2.34 19 2.37
18 0.002 0.387 0.936- 58 1.24 38 2.34 19 2.34 7 2.37
19 0.252 0.387 0.813- 18 2.34 37 2.34 17 2.37
20 0.853 0.546 0.814- 57 1.63 46 1.64 32 1.71 48 1.94 33 2.06
21 0.145 0.876 0.076-
22 0.928 0.479 0.129- 3 1.65 23 2.07 58 2.31
23 0.033 0.543 0.221- 22 2.07 11 2.62 3 2.62 12 2.63
24 0.502 0.238 0.432- 6 2.29 25 2.29
25 0.752 0.238 0.317- 53 1.77 52 2.04 5 2.29 24 2.29 27 2.33
26 0.502 0.311 0.063- 50 1.69 34 2.33 8 2.34 27 2.34 37 2.37
27 0.752 0.311 0.187- 53 1.60 25 2.33 26 2.34 7 2.34 29 2.37
28 0.502 0.387 0.436- 56 1.61 44 2.00 10 2.34 29 2.34
29 0.752 0.387 0.313- 56 1.88 28 2.34 9 2.34 27 2.37 3 2.42
30 0.569 0.447 0.708- 44 2.18 38 2.36
31 0.429 0.661 0.837- 66 1.32 55 1.78 33 2.43
32 0.904 0.534 0.663- 20 1.71 13 2.55
33 0.703 0.614 0.808- 57 1.41 40 1.90 20 2.06 31 2.43
34 0.502 0.238 0.932- 50 1.22 35 2.29 15 2.29 26 2.33
35 0.752 0.238 0.817- 54 2.13 34 2.29 36 2.33
36 0.752 0.311 0.687- 35 2.33 16 2.34 38 2.37
37 0.502 0.387 0.936- 19 2.34 38 2.34 26 2.37
38 0.752 0.387 0.813- 18 2.34 37 2.34 30 2.36 36 2.37 58 2.50
39 0.017 0.791 0.747-
40 0.899 0.654 0.755- 57 1.58 14 1.83 33 1.90 41 2.19
41 0.060 0.648 0.589- 14 1.03 2 2.02 40 2.19
42 0.018 0.731 0.281-
43 0.504 0.626 0.139-
44 0.693 0.407 0.553- 56 1.75 28 2.00 30 2.18
45 0.032 0.618 0.065- 12 0.96
46 0.981 0.505 0.888- 20 1.64 58 1.90
47 0.731 0.620 0.076- 62 1.12
48 0.732 0.553 0.970- 20 1.94
49 0.106 0.185 0.528- 68 1.10 5 1.87
50 0.447 0.247 0.036- 34 1.22 26 1.69
51 0.235 0.182 0.956- 15 2.07
52 0.749 0.204 0.146- 71 1.07 53 1.25 25 2.04
53 0.800 0.250 0.160- 52 1.25 27 1.60 25 1.77
54 0.988 0.194 0.793- 73 1.06 35 2.13
55 0.324 0.651 0.982- 31 1.78
56 0.633 0.436 0.413- 28 1.61 44 1.75 29 1.88 3 2.44
57 0.874 0.608 0.852- 33 1.41 40 1.58 20 1.63 12 2.14
58 0.968 0.435 0.945- 18 1.24 46 1.90 22 2.31 38 2.50
59 0.607 0.804 0.640-
60 0.246 0.751 0.170-
61 0.268 0.519 0.911-
62 0.867 0.634 0.056- 47 1.12
63 0.769 0.689 0.149- 75 1.04
64 0.541 0.641 0.026-
65 0.734 0.476 0.964-
66 0.258 0.667 0.838- 31 1.32
67 0.982 0.812 0.467-
68 0.189 0.149 0.527- 49 1.10
69 0.327 0.165 0.255-
70 0.192 0.169 0.728-
71 0.691 0.192 0.060- 52 1.07
72 0.551 0.170 0.047-
73 0.960 0.207 0.702- 54 1.06
74 0.043 0.847 0.435-
75 0.634 0.687 0.142- 63 1.04
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| The distance between some ions is very small. Please check the |
| nearest-neighbor list in the OUTCAR file. |
| I HOPE YOU KNOW WHAT YOU ARE DOING! |
| |
-----------------------------------------------------------------------------
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)
0.348928350 0.488831720 0.156677240
0.991312940 0.650384830 0.409197530
0.773061580 0.476470880 0.234874150
0.567780030 0.620032830 0.347092950
0.001814410 0.237601720 0.432153050
0.251814410 0.237601720 0.317167650
0.001814410 0.310519080 0.062770190
0.251814410 0.310519080 0.186550510
0.001814410 0.387023210 0.436382640
0.251814410 0.387023210 0.312938060
0.148070880 0.545473170 0.448547920
0.041380670 0.590430380 0.004377600
0.228564250 0.529671740 0.713001470
0.097466060 0.668039010 0.667020020
0.251814410 0.237601720 0.817167650
0.001814410 0.310519080 0.562770190
0.251814410 0.310519080 0.686550510
0.001814410 0.387023210 0.936382640
0.251814410 0.387023210 0.812938060
0.853264210 0.546460860 0.813782890
0.145309470 0.876010660 0.075530390
0.927907690 0.479067150 0.129303600
0.033125510 0.543364240 0.221115250
0.501814410 0.237601720 0.432153050
0.751814410 0.237601720 0.317167650
0.501814410 0.310519080 0.062770190
0.751814410 0.310519080 0.186550510
0.501814410 0.387023210 0.436382640
0.751814410 0.387023210 0.312938060
0.568521410 0.446705440 0.707918100
0.428898710 0.660567750 0.837292890
0.903565720 0.534264720 0.663138470
0.702632960 0.613827840 0.807562850
0.501814410 0.237601720 0.932153050
0.751814410 0.237601720 0.817167650
0.751814410 0.310519080 0.686550510
0.501814410 0.387023210 0.936382640
0.751814410 0.387023210 0.812938060
0.016932980 0.791299020 0.746784070
0.898979070 0.654038970 0.755079260
0.059542820 0.647767580 0.589010990
0.017846350 0.730560050 0.281172470
0.504454350 0.626190770 0.138678610
0.692946450 0.406657780 0.553211620
0.032322590 0.617885830 0.065402690
0.980756670 0.505243840 0.887597700
0.731018390 0.620468370 0.076230690
0.731973990 0.552620930 0.970331260
0.106059070 0.184807160 0.528014040
0.447459310 0.246996130 0.035654650
0.235380270 0.181589680 0.956281400
0.748852940 0.203555960 0.146127750
0.799907230 0.250011990 0.160436540
0.987650820 0.194329240 0.792942180
0.323961210 0.650982570 0.982337520
0.633480150 0.435779080 0.413123250
0.874143740 0.608331610 0.852071950
0.968237800 0.434659680 0.945264300
0.606818420 0.803919790 0.639825750
0.245867090 0.750675700 0.169612830
0.268184530 0.518904810 0.911036080
0.867342520 0.634184770 0.055758990
0.769213370 0.688540990 0.149142460
0.540680830 0.640519520 0.025697890
0.733828830 0.476134350 0.964294350
0.257594830 0.667370240 0.837723880
0.981970060 0.811921450 0.467485850
0.189188020 0.149455960 0.527422770
0.327193520 0.164856190 0.254845470
0.192378130 0.168534580 0.728073340
0.691438880 0.191813580 0.060079310
0.551244850 0.169808950 0.046765900
0.959940190 0.207233520 0.701565350
0.042889940 0.846994580 0.434736100
0.634217780 0.687318610 0.141593830
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= 189
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 = 60; 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 39
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)
0.34892835 0.48883172 0.15667724
0.99131294 0.65038483 0.40919753
0.77306158 0.47647088 0.23487415
0.56778003 0.62003283 0.34709295
0.00181441 0.23760172 0.43215305
0.25181441 0.23760172 0.31716765
0.00181441 0.31051908 0.06277019
0.25181441 0.31051908 0.18655051
0.00181441 0.38702321 0.43638264
0.25181441 0.38702321 0.31293806
0.14807088 0.54547317 0.44854792
0.04138067 0.59043038 0.00437760
0.22856425 0.52967174 0.71300147
0.09746606 0.66803901 0.66702002
0.25181441 0.23760172 0.81716765
0.00181441 0.31051908 0.56277019
0.25181441 0.31051908 0.68655051
0.00181441 0.38702321 0.93638264
0.25181441 0.38702321 0.81293806
0.85326421 0.54646086 0.81378289
0.14530947 0.87601066 0.07553039
0.92790769 0.47906715 0.12930360
0.03312551 0.54336424 0.22111525
0.50181441 0.23760172 0.43215305
0.75181441 0.23760172 0.31716765
0.50181441 0.31051908 0.06277019
0.75181441 0.31051908 0.18655051
0.50181441 0.38702321 0.43638264
0.75181441 0.38702321 0.31293806
0.56852141 0.44670544 0.70791810
0.42889871 0.66056775 0.83729289
0.90356572 0.53426472 0.66313847
0.70263296 0.61382784 0.80756285
0.50181441 0.23760172 0.93215305
0.75181441 0.23760172 0.81716765
0.75181441 0.31051908 0.68655051
0.50181441 0.38702321 0.93638264
0.75181441 0.38702321 0.81293806
0.01693298 0.79129902 0.74678407
0.89897907 0.65403897 0.75507926
0.05954282 0.64776758 0.58901099
0.01784635 0.73056005 0.28117247
0.50445435 0.62619077 0.13867861
0.69294645 0.40665778 0.55321162
0.03232259 0.61788583 0.06540269
0.98075667 0.50524384 0.88759770
0.73101839 0.62046837 0.07623069
0.73197399 0.55262093 0.97033126
0.10605907 0.18480716 0.52801404
0.44745931 0.24699613 0.03565465
0.23538027 0.18158968 0.95628140
0.74885294 0.20355596 0.14612775
0.79990723 0.25001199 0.16043654
0.98765082 0.19432924 0.79294218
0.32396121 0.65098257 0.98233752
0.63348015 0.43577908 0.41312325
0.87414374 0.60833161 0.85207195
0.96823780 0.43465968 0.94526430
0.60681842 0.80391979 0.63982575
0.24586709 0.75067570 0.16961283
0.26818453 0.51890481 0.91103608
0.86734252 0.63418477 0.05575899
0.76921337 0.68854099 0.14914246
0.54068083 0.64051952 0.02569789
0.73382883 0.47613435 0.96429435
0.25759483 0.66737024 0.83772388
0.98197006 0.81192145 0.46748585
0.18918802 0.14945596 0.52742277
0.32719352 0.16485619 0.25484547
0.19237813 0.16853458 0.72807334
0.69143888 0.19181358 0.06007931
0.55124485 0.16980895 0.04676590
0.95994019 0.20723352 0.70156535
0.04288994 0.84699458 0.43473610
0.63421778 0.68731861 0.14159383
position of ions in cartesian coordinates (Angst):
2.67387284 12.38024991 1.69795199
7.59653019 16.47177628 4.43458002
5.92404819 12.06719680 2.54539223
4.35095515 15.70307546 3.76153654
0.01390401 6.01754868 4.68335496
1.92967901 6.01754868 3.43722829
0.01390401 7.86426832 0.68025687
1.92967901 7.86426832 2.02169638
0.01390401 9.80182722 4.72919213
1.92967901 9.80182722 3.39139112
1.13468196 13.81476260 4.86103043
0.31710421 14.95335789 0.04744119
1.75151070 13.41457242 7.72698231
0.74689216 16.91888958 7.22866938
1.92967901 6.01754868 8.85585829
0.01390401 7.86426832 6.09888687
1.92967901 7.86426832 7.44032638
0.01390401 9.80182722 10.14782213
1.92967901 9.80182722 8.81002112
6.53864897 13.83977703 8.81917676
1.11352100 22.18602118 0.81854247
7.11064942 12.13295045 1.40129673
0.25384410 13.76135142 2.39628345
3.84545401 6.01754868 4.68335496
5.76122901 6.01754868 3.43722829
3.84545401 7.86426832 0.68025687
5.76122901 7.86426832 2.02169638
3.84545401 9.80182722 4.72919213
5.76122901 9.80182722 3.39139112
4.35663642 11.31335131 7.67189251
3.28669370 16.72967095 9.07396075
6.92411447 13.53089515 7.18660402
5.38434664 15.54592664 8.75176857
3.84545401 6.01754868 10.10198496
5.76122901 6.01754868 8.85585829
5.76122901 7.86426832 7.44032638
3.84545401 9.80182722 10.14782213
5.76122901 9.80182722 8.81002112
0.12975912 20.04059724 8.09309313
6.88896651 16.56432176 8.18299026
0.45628258 16.40549128 6.38326524
0.13675836 18.50230994 3.04713916
3.86568413 15.85903268 1.50289615
5.31011794 10.29909627 5.99529816
0.24769124 15.64870011 0.70878596
7.51563644 12.79590654 9.61912705
5.60186702 15.71410603 0.82613181
5.60918988 13.99578820 10.51573215
0.81274126 4.68046310 5.72222544
3.42892544 6.25547339 0.38639871
1.80374255 4.59897655 10.36347016
5.73853496 5.15529895 1.58362442
6.12976909 6.33185366 1.73869250
7.56846700 4.92162120 8.59332057
2.48254715 16.48691476 10.64584711
4.85442174 11.03662814 4.47712407
6.69865089 15.40672802 9.23412526
7.41970309 11.00827799 10.24407499
4.65011023 20.36023339 6.93395801
1.88410410 19.01176291 1.83813834
2.05512487 13.14188700 9.87313487
6.64653247 16.06149032 0.60427467
5.89455898 17.43812682 1.61629562
4.14329127 16.22192547 0.27849472
5.62340371 12.05867377 10.45030859
1.97397494 16.90195217 9.07863150
7.52493477 20.56288503 5.06626570
1.44976672 3.78515153 5.71581769
2.50731666 4.17518084 2.76182662
1.47421285 4.26834048 7.89032008
5.29856528 4.85790909 0.65109510
4.22424441 4.30061543 0.50681422
7.35611767 5.24843757 7.60304610
0.32866990 21.45115413 4.71134815
4.86007427 17.40716858 1.53448915
--------------------------------------------------------------------------------------------------------
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 477783. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 8415. kBytes
fftplans : 26165. kBytes
grid : 99554. kBytes
one-center: 460. kBytes
wavefun : 313189. 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 2357
Maximum index for augmentation-charges 1507 (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 : 3132
total energy-change (2. order) : 0.2018014E+04 (-0.1016418E+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 = 21263.72490151
-Hartree energ DENC = -32499.98686475
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 171.24488125
PAW double counting = 10239.95902789 -9563.30171726
entropy T*S EENTRO = 0.01149864
eigenvalues EBANDS = -391.84321523
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2018.01413595 eV
energy without entropy = 2018.00263731 energy(sigma->0) = 2018.01030307
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 4086
total energy-change (2. order) :-0.1899095E+04 (-0.1815920E+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 = 21263.72490151
-Hartree energ DENC = -32499.98686475
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 171.24488125
PAW double counting = 10239.95902789 -9563.30171726
entropy T*S EENTRO = 0.00354849
eigenvalues EBANDS = -2290.93065829
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 118.91874274 eV
energy without entropy = 118.91519425 energy(sigma->0) = 118.91755991
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3933
total energy-change (2. order) :-0.3352749E+03 (-0.3226353E+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 = 21263.72490151
-Hartree energ DENC = -32499.98686475
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 171.24488125
PAW double counting = 10239.95902789 -9563.30171726
entropy T*S EENTRO = -0.00516814
eigenvalues EBANDS = -2626.19682602
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.35614162 eV
energy without entropy = -216.35097348 energy(sigma->0) = -216.35441891
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 4023
total energy-change (2. order) :-0.1925491E+02 (-0.1887717E+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 = 21263.72490151
-Hartree energ DENC = -32499.98686475
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 171.24488125
PAW double counting = 10239.95902789 -9563.30171726
entropy T*S EENTRO = -0.00956667
eigenvalues EBANDS = -2645.44733938
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -235.61105352 eV
energy without entropy = -235.60148684 energy(sigma->0) = -235.60786463
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 4176
total energy-change (2. order) :-0.7468296E+00 (-0.7372146E+00)
number of electron 298.9999979 magnetization 0.4118477
augmentation part -3.6172095 magnetization 0.3222334
Broyden mixing:
rms(total) = 0.10489E+02 rms(broyden)= 0.10487E+02
rms(prec ) = 0.10666E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 21263.72490151
-Hartree energ DENC = -32499.98686475
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 171.24488125
PAW double counting = 10239.95902789 -9563.30171726
entropy T*S EENTRO = -0.00565524
eigenvalues EBANDS = -2646.19808045
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -236.35788316 eV
energy without entropy = -236.35222792 energy(sigma->0) = -236.35599808
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3987
total energy-change (2. order) : 0.4564655E+02 (-0.2519674E+02)
number of electron 299.0000002 magnetization 0.3856535
augmentation part -8.5826817 magnetization 0.3108589
Broyden mixing:
rms(total) = 0.68432E+01 rms(broyden)= 0.68404E+01
rms(prec ) = 0.73263E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9746
0.9746
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 21263.72490151
-Hartree energ DENC = -33101.35074724
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 197.42787195
PAW double counting = 22811.01940802 -22143.94450216
entropy T*S EENTRO = -0.00604243
eigenvalues EBANDS = -2015.78785126
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -190.71133773 eV
energy without entropy = -190.70529530 energy(sigma->0) = -190.70932358
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 4608
total energy-change (2. order) :-0.4009947E+02 (-0.2783892E+02)
number of electron 298.9999986 magnetization 0.3495060
augmentation part -4.1068670 magnetization 0.2947947
Broyden mixing:
rms(total) = 0.49513E+01 rms(broyden)= 0.49477E+01
rms(prec ) = 0.58677E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0733
1.7081 0.4385
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 21263.72490151
-Hartree energ DENC = -32645.92311726
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 189.33101585
PAW double counting = 33941.58423153 -33274.03659824
entropy T*S EENTRO = 0.01950468
eigenvalues EBANDS = -2503.71637022
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -230.81080825 eV
energy without entropy = -230.83031293 energy(sigma->0) = -230.81730981
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3960
total energy-change (2. order) : 0.1121111E+00 (-0.1473118E+02)
number of electron 298.9999980 magnetization 0.3390658
augmentation part -4.6863247 magnetization 0.1768186
Broyden mixing:
rms(total) = 0.37056E+01 rms(broyden)= 0.37040E+01
rms(prec ) = 0.52895E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9072
1.8261 0.4477 0.4477
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 21263.72490151
-Hartree energ DENC = -32957.07631265
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 194.72213335
PAW double counting = 47729.88478145 -47064.74871981
entropy T*S EENTRO = -0.04811454
eigenvalues EBANDS = -2195.36299032
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -230.69869712 eV
energy without entropy = -230.65058258 energy(sigma->0) = -230.68265894
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 4680
total energy-change (2. order) : 0.2681347E+02 (-0.1409252E+02)
number of electron 298.9999985 magnetization 0.3291951
augmentation part -5.7127888 magnetization 0.2734698
Broyden mixing:
rms(total) = 0.28681E+01 rms(broyden)= 0.28661E+01
rms(prec ) = 0.40764E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7557
1.8224 0.4793 0.4793 0.2420
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 21263.72490151
-Hartree energ DENC = -32901.88175481
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 197.65702360
PAW double counting = 51187.32399234 -50522.97543710
entropy T*S EENTRO = 0.02476285
eigenvalues EBANDS = -2225.96434039
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -203.88522811 eV
energy without entropy = -203.90999096 energy(sigma->0) = -203.89348239
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 4248
total energy-change (2. order) : 0.2224521E+02 (-0.8287983E+01)
number of electron 298.9999980 magnetization 0.3109414
augmentation part -5.1563635 magnetization 0.2517768
Broyden mixing:
rms(total) = 0.19580E+01 rms(broyden)= 0.19560E+01
rms(prec ) = 0.22900E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7776
1.8966 0.6848 0.6848 0.4070 0.2151
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 21263.72490151
-Hartree energ DENC = -32912.11125678
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 198.59650337
PAW double counting = 52403.60576178 -51739.60776876
entropy T*S EENTRO = -0.00603829
eigenvalues EBANDS = -2194.04774406
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -181.64001734 eV
energy without entropy = -181.63397905 energy(sigma->0) = -181.63800458
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3807
total energy-change (2. order) : 0.1103788E+02 (-0.2642508E+01)
number of electron 298.9999983 magnetization 0.2975114
augmentation part -5.7326489 magnetization 0.2301333
Broyden mixing:
rms(total) = 0.12103E+01 rms(broyden)= 0.12094E+01
rms(prec ) = 0.14320E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7650
1.9933 0.7458 0.7458 0.4463 0.4463 0.2125
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 21263.72490151
-Hartree energ DENC = -32975.24605903
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 201.34485834
PAW double counting = 53668.28580121 -53004.69416339
entropy T*S EENTRO = 0.00147648
eigenvalues EBANDS = -2122.22457535
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -170.60213634 eV
energy without entropy = -170.60361282 energy(sigma->0) = -170.60262850
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3618
total energy-change (2. order) : 0.3209156E+01 (-0.7408056E+00)
number of electron 298.9999989 magnetization 0.2866076
augmentation part -6.1434549 magnetization 0.1883932
Broyden mixing:
rms(total) = 0.82264E+00 rms(broyden)= 0.82124E+00
rms(prec ) = 0.96256E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7443
2.0213 0.8071 0.8071 0.4524 0.4524 0.4520 0.2182
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 21263.72490151
-Hartree energ DENC = -33038.19117911
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 202.07210998
PAW double counting = 54616.26287320 -53952.81640337
entropy T*S EENTRO = -0.03475684
eigenvalues EBANDS = -2056.61614982
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -167.39298055 eV
energy without entropy = -167.35822371 energy(sigma->0) = -167.38139494
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 4212
total energy-change (2. order) : 0.2234277E+00 (-0.7931743E+00)
number of electron 298.9999984 magnetization 0.2787121
augmentation part -6.3864006 magnetization 0.1922200
Broyden mixing:
rms(total) = 0.93266E+00 rms(broyden)= 0.93050E+00
rms(prec ) = 0.11316E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7265
2.0466 0.8812 0.8812 0.6221 0.4648 0.4648 0.2091 0.2422
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 21263.72490151
-Hartree energ DENC = -33007.19155424
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 202.22616589
PAW double counting = 54766.61999994 -54103.02533253
entropy T*S EENTRO = -0.01206760
eigenvalues EBANDS = -2087.71728973
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -167.16955285 eV
energy without entropy = -167.15748526 energy(sigma->0) = -167.16553032
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 4662
total energy-change (2. order) : 0.3283497E+00 (-0.7435979E+00)
number of electron 298.9999986 magnetization 0.2652641
augmentation part -6.1474938 magnetization 0.1134501
Broyden mixing:
rms(total) = 0.57741E+00 rms(broyden)= 0.57620E+00
rms(prec ) = 0.69160E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7675
2.0084 1.0798 1.0798 0.7505 0.7505 0.4112 0.4112 0.2110 0.2051
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 21263.72490151
-Hartree energ DENC = -33026.99120960
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 201.72133004
PAW double counting = 54831.51120921 -54167.78848607
entropy T*S EENTRO = -0.09654259
eigenvalues EBANDS = -2067.12802951
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -166.84120312 eV
energy without entropy = -166.74466053 energy(sigma->0) = -166.80902226
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3960
total energy-change (2. order) : 0.1366286E+00 (-0.2278801E+00)
number of electron 298.9999987 magnetization 0.2495537
augmentation part -6.1433038 magnetization 0.0954046
Broyden mixing:
rms(total) = 0.70387E+00 rms(broyden)= 0.70307E+00
rms(prec ) = 0.80380E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8013
2.2250 1.2889 1.2889 0.8073 0.8073 0.4311 0.4311 0.3152 0.2141 0.2041
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 21263.72490151
-Hartree energ DENC = -33012.65682211
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 201.42028980
PAW double counting = 54628.84033190 -53964.88100659
entropy T*S EENTRO = 0.01197176
eigenvalues EBANDS = -2081.36986466
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -166.70457450 eV
energy without entropy = -166.71654626 energy(sigma->0) = -166.70856509
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 4050
total energy-change (2. order) :-0.1389840E+00 (-0.4184267E+00)
number of electron 298.9999989 magnetization 0.2476861
augmentation part -6.3656466 magnetization 0.0617537
Broyden mixing:
rms(total) = 0.79887E+00 rms(broyden)= 0.79828E+00
rms(prec ) = 0.12950E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7442
2.1601 1.4802 1.1546 0.8242 0.8242 0.4355 0.4355 0.3152 0.2154 0.2154
0.1257
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 21263.72490151
-Hartree energ DENC = -33034.46040726
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 201.50976839
PAW double counting = 54656.83960911 -53992.74571635
entropy T*S EENTRO = 0.00874221
eigenvalues EBANDS = -2059.92608003
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -166.84355852 eV
energy without entropy = -166.85230073 energy(sigma->0) = -166.84647259
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3627
total energy-change (2. order) : 0.8516516E+00 (-0.4354303E+00)
number of electron 298.9999986 magnetization 0.2527168
augmentation part -6.2323081 magnetization -0.1632117
Broyden mixing:
rms(total) = 0.31647E+00 rms(broyden)= 0.31521E+00
rms(prec ) = 0.38527E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7301
2.1583 1.6560 1.1338 0.8302 0.8302 0.4919 0.4420 0.4420 0.2347 0.2072
0.2072 0.1280
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 21263.72490151
-Hartree energ DENC = -33025.19727841
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 201.56503892
PAW double counting = 54626.05177955 -53961.97956204
entropy T*S EENTRO = -0.07657260
eigenvalues EBANDS = -2068.28583777
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -165.99190694 eV
energy without entropy = -165.91533435 energy(sigma->0) = -165.96638274
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 4239
total energy-change (2. order) : 0.8443535E-01 (-0.5147409E-01)
number of electron 298.9999987 magnetization 0.2728008
augmentation part -6.3457378 magnetization -0.5867877
Broyden mixing:
rms(total) = 0.21697E+00 rms(broyden)= 0.21616E+00
rms(prec ) = 0.25179E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6859
2.1207 1.6906 1.1188 0.8348 0.8348 0.4759 0.4460 0.4460 0.2173 0.2191
0.2191 0.1833 0.1102
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 21263.72490151
-Hartree energ DENC = -33023.88255033
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 201.68823628
PAW double counting = 54591.03048303 -53926.96768526
entropy T*S EENTRO = -0.10503697
eigenvalues EBANDS = -2069.60144375
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -165.90747159 eV
energy without entropy = -165.80243462 energy(sigma->0) = -165.87245927
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3510
total energy-change (2. order) :-0.2948163E-01 (-0.2022296E-01)
number of electron 298.9999987 magnetization 0.2615745
augmentation part -6.3705471 magnetization -1.3132480
Broyden mixing:
rms(total) = 0.24780E+00 rms(broyden)= 0.24771E+00
rms(prec ) = 0.27718E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6749
1.9365 1.9365 1.0431 0.8464 0.8464 0.4950 0.4950 0.4091 0.4091 0.2476
0.2552 0.2118 0.1961 0.1203
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 21263.72490151
-Hartree energ DENC = -33023.12748733
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 201.69990340
PAW double counting = 54560.26278531 -53896.19507683
entropy T*S EENTRO = -0.06725677
eigenvalues EBANDS = -2070.44034641
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -165.93695322 eV
energy without entropy = -165.86969646 energy(sigma->0) = -165.91453430
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3411
total energy-change (2. order) : 0.1199505E-01 (-0.4178393E-02)
number of electron 298.9999987 magnetization 0.2321236
augmentation part -6.3804103 magnetization -1.0577646
Broyden mixing:
rms(total) = 0.21951E+00 rms(broyden)= 0.21950E+00
rms(prec ) = 0.25164E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6640
2.2036 1.5827 1.1647 0.8398 0.8398 0.3718 0.4691 0.4691 0.4721 0.4721
0.3160 0.2307 0.2102 0.1967 0.1211
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 21263.72490151
-Hartree energ DENC = -33023.06776027
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 201.69797403
PAW double counting = 54552.28589956 -53888.21760256
entropy T*S EENTRO = -0.08504989
eigenvalues EBANDS = -2070.46894445
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -165.92495817 eV
energy without entropy = -165.83990828 energy(sigma->0) = -165.89660821
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3609
total energy-change (2. order) : 0.2215815E-02 (-0.7038449E-01)
number of electron 298.9999987 magnetization 0.2411906
augmentation part -6.3323268 magnetization 0.0430367
Broyden mixing:
rms(total) = 0.13573E+00 rms(broyden)= 0.13562E+00
rms(prec ) = 0.14567E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6280
2.2125 1.5742 1.1680 0.8386 0.8386 0.3837 0.4749 0.4749 0.4759 0.4759
0.3163 0.2343 0.2107 0.1968 0.1210 0.0512
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 21263.72490151
-Hartree energ DENC = -33022.42122397
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 201.66654022
PAW double counting = 54611.83326124 -53947.76358070
entropy T*S EENTRO = -0.07629741
eigenvalues EBANDS = -2071.09196715
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -165.92274236 eV
energy without entropy = -165.84644495 energy(sigma->0) = -165.89730989
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3222
total energy-change (2. order) :-0.5370708E-01 (-0.8918571E-02)
number of electron 298.9999987 magnetization 0.2189531
augmentation part -6.3507130 magnetization -0.0990159
Broyden mixing:
rms(total) = 0.18318E+00 rms(broyden)= 0.18315E+00
rms(prec ) = 0.20907E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6746
2.3311 1.4051 1.4051 0.6455 0.8346 0.8346 0.3070 0.6099 0.6099 0.4839
0.4839 0.4429 0.3002 0.2454 0.2112 0.1974 0.1209
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 21263.72490151
-Hartree energ DENC = -33022.58359346
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 201.67694125
PAW double counting = 54602.49919804 -53938.43071548
entropy T*S EENTRO = -0.05615285
eigenvalues EBANDS = -2071.01265235
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -165.97644944 eV
energy without entropy = -165.92029659 energy(sigma->0) = -165.95773182
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 3618
total energy-change (2. order) : 0.6818467E-01 (-0.1842768E-01)
number of electron 298.9999987 magnetization 0.1988363
augmentation part -6.3696553 magnetization 0.0235663
Broyden mixing:
rms(total) = 0.16110E+00 rms(broyden)= 0.16090E+00
rms(prec ) = 0.19100E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6581
2.3131 1.4122 1.4122 0.6886 0.8209 0.8209 0.6458 0.6458 0.3109 0.4675
0.4675 0.4331 0.3187 0.3187 0.2409 0.2109 0.1977 0.1210
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 21263.72490151
-Hartree energ DENC = -33023.37079924
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 201.68348470
PAW double counting = 54627.60754299 -53963.54351076
entropy T*S EENTRO = -0.10160944
eigenvalues EBANDS = -2070.11389841
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -165.90826476 eV
energy without entropy = -165.80665533 energy(sigma->0) = -165.87439495
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 3969
total energy-change (2. order) :-0.1614680E-04 (-0.1926700E-01)
number of electron 298.9999987 magnetization 0.1975244
augmentation part -6.3189144 magnetization 0.0282941
Broyden mixing:
rms(total) = 0.10247E+00 rms(broyden)= 0.10182E+00
rms(prec ) = 0.11660E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6511
2.3188 1.4354 1.4354 0.7119 0.8086 0.8086 0.7138 0.7138 0.4457 0.4457
0.4771 0.4122 0.3166 0.3130 0.2433 0.2110 0.1976 0.2420 0.1210
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 21263.72490151
-Hartree energ DENC = -33022.86583908
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 201.63368638
PAW double counting = 54615.35274727 -53951.28340382
entropy T*S EENTRO = -0.09170620
eigenvalues EBANDS = -2070.58429086
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -165.90828091 eV
energy without entropy = -165.81657471 energy(sigma->0) = -165.87771218
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 3168
total energy-change (2. order) :-0.1907244E-01 (-0.2955008E-02)
number of electron 298.9999987 magnetization 0.1635057
augmentation part -6.3275963 magnetization 0.1072220
Broyden mixing:
rms(total) = 0.11785E+00 rms(broyden)= 0.11778E+00
rms(prec ) = 0.13155E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6981
2.3416 1.5559 1.5559 0.8526 0.8054 0.8054 0.8707 0.8707 0.4758 0.3133
0.5883 0.5883 0.4353 0.4353 0.3801 0.3148 0.2439 0.2110 0.1976 0.1210
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 21263.72490151
-Hartree energ DENC = -33023.05282929
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 201.64614684
PAW double counting = 54605.15632694 -53941.08695013
entropy T*S EENTRO = -0.07830665
eigenvalues EBANDS = -2070.44226646
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -165.92735335 eV
energy without entropy = -165.84904670 energy(sigma->0) = -165.90125113
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 3582
total energy-change (2. order) : 0.3081690E-01 (-0.2289996E-01)
number of electron 298.9999987 magnetization 0.1590680
augmentation part -6.3443681 magnetization 0.4998684
Broyden mixing:
rms(total) = 0.11568E+00 rms(broyden)= 0.11565E+00
rms(prec ) = 0.13764E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6700
2.3596 1.5664 1.5664 0.8668 0.8076 0.8076 0.8717 0.8717 0.4748 0.3133
0.5778 0.5778 0.4356 0.4356 0.3802 0.3146 0.2439 0.2110 0.1976 0.1210
0.0699
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 21263.72490151
-Hartree energ DENC = -33023.03365439
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 201.63889995
PAW double counting = 54589.81463118 -53925.73838779
entropy T*S EENTRO = -0.10569614
eigenvalues EBANDS = -2070.40285465
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -165.89653645 eV
energy without entropy = -165.79084031 energy(sigma->0) = -165.86130440
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 3231
total energy-change (2. order) :-0.9731803E-02 (-0.2896290E-02)
number of electron 298.9999987 magnetization 0.1562653
augmentation part -6.3433489 magnetization 0.5138422
Broyden mixing:
rms(total) = 0.12290E+00 rms(broyden)= 0.12290E+00
rms(prec ) = 0.14109E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6826
2.3231 1.6547 1.6547 0.8817 0.9870 0.8084 0.8084 0.5273 0.7587 0.7587
0.3143 0.3053 0.5147 0.4386 0.4386 0.3799 0.3799 0.3102 0.2437 0.2110
0.1976 0.1210
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 21263.72490151
-Hartree energ DENC = -33022.97892243
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 201.63750898
PAW double counting = 54577.63705810 -53913.55971919
entropy T*S EENTRO = -0.09637349
eigenvalues EBANDS = -2070.47634563
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -165.90626825 eV
energy without entropy = -165.80989476 energy(sigma->0) = -165.87414375
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 3438
total energy-change (2. order) : 0.1314621E-01 (-0.4807330E-02)
number of electron 298.9999987 magnetization 0.1600604
augmentation part -6.3382714 magnetization 0.6186127
Broyden mixing:
rms(total) = 0.10561E+00 rms(broyden)= 0.10559E+00
rms(prec ) = 0.11975E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6810
2.2091 1.7477 1.7477 0.8047 0.9585 0.8056 0.8056 0.5552 0.6985 0.6985
0.6399 0.3161 0.3242 0.5031 0.5031 0.4408 0.4408 0.3782 0.3131 0.2438
0.2110 0.1976 0.1210
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 21263.72490151
-Hartree energ DENC = -33022.76794698
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 201.63147636
PAW double counting = 54573.43696904 -53909.35818571
entropy T*S EENTRO = -0.10543244
eigenvalues EBANDS = -2070.66052771
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -165.89312204 eV
energy without entropy = -165.78768960 energy(sigma->0) = -165.85797789
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 3762
total energy-change (2. order) :-0.7767439E-04 (-0.6789571E-02)
number of electron 298.9999987 magnetization 0.1574533
augmentation part -6.3266732 magnetization 0.3735972
Broyden mixing:
rms(total) = 0.62056E-01 rms(broyden)= 0.61907E-01
rms(prec ) = 0.67105E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6558
2.2177 1.7458 1.7458 0.8000 0.9511 0.8061 0.8061 0.5572 0.6721 0.6721
0.3166 0.3238 0.6401 0.5166 0.5166 0.4405 0.4405 0.3759 0.3135 0.2438
0.2110 0.1976 0.1210 0.1082
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 21263.72490151
-Hartree energ DENC = -33023.10221187
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 201.62626124
PAW double counting = 54544.35321471 -53880.27353050
entropy T*S EENTRO = -0.09768939
eigenvalues EBANDS = -2070.32976931
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -165.89319971 eV
energy without entropy = -165.79551032 energy(sigma->0) = -165.86063658
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 3222
total energy-change (2. order) :-0.1620788E-01 (-0.6039284E-02)
number of electron 298.9999987 magnetization 0.1605193
augmentation part -6.3292721 magnetization 0.2896572
Broyden mixing:
rms(total) = 0.74417E-01 rms(broyden)= 0.74393E-01
rms(prec ) = 0.79140E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6930
1.9816 1.9816 1.9132 0.7732 0.9113 0.9113 0.8225 0.8225 0.8517 0.8517
0.5749 0.4005 0.3181 0.3231 0.5327 0.5011 0.5011 0.4367 0.4367 0.3949
0.3123 0.2438 0.2110 0.1976 0.1210
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 21263.72490151
-Hartree energ DENC = -33023.61888630
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 201.63023929
PAW double counting = 54536.28457892 -53872.20489109
entropy T*S EENTRO = -0.08658708
eigenvalues EBANDS = -2069.84438674
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -165.90940760 eV
energy without entropy = -165.82282051 energy(sigma->0) = -165.88054524
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 3375
total energy-change (2. order) : 0.1197038E-01 (-0.7632114E-02)
number of electron 298.9999986 magnetization 0.1550896
augmentation part -6.3223451 magnetization 0.1738090
Broyden mixing:
rms(total) = 0.48673E-01 rms(broyden)= 0.48643E-01
rms(prec ) = 0.54658E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6939
2.1278 1.9379 1.9379 0.7623 0.5878 0.8727 0.8727 0.8344 0.8344 0.8771
0.8771 0.4190 0.3198 0.3198 0.5885 0.5885 0.4644 0.4644 0.4420 0.4420
0.3853 0.3125 0.2438 0.2110 0.1976 0.1210
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 21263.72490151
-Hartree energ DENC = -33023.89374091
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 201.62375716
PAW double counting = 54522.43665885 -53858.35621292
entropy T*S EENTRO = -0.09607018
eigenvalues EBANDS = -2069.54235461
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -165.89743722 eV
energy without entropy = -165.80136704 energy(sigma->0) = -165.86541382
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 3798
total energy-change (2. order) :-0.2334567E-02 (-0.2720273E-02)
number of electron 298.9999987 magnetization 0.1521296
augmentation part -6.3378308 magnetization 0.1174522
Broyden mixing:
rms(total) = 0.26764E-01 rms(broyden)= 0.26629E-01
rms(prec ) = 0.28538E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6817
2.0266 2.0266 1.9396 0.7626 0.8727 0.8727 0.8373 0.8373 0.8802 0.8621
0.5859 0.6330 0.6330 0.4755 0.4755 0.4400 0.4400 0.3877 0.3124 0.2438
0.2110 0.1976 0.4215 0.3173 0.3249 0.1210 0.2677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 21263.72490151
-Hartree energ DENC = -33024.66680090
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 201.64136262
PAW double counting = 54522.36103716 -53858.28154359
entropy T*S EENTRO = -0.09765707
eigenvalues EBANDS = -2068.78669541
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -165.89977178 eV
energy without entropy = -165.80211472 energy(sigma->0) = -165.86721943
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 3186
total energy-change (2. order) :-0.2009184E-02 (-0.3122086E-03)
number of electron 298.9999987 magnetization 0.1517591
augmentation part -6.3362452 magnetization 0.1120576
Broyden mixing:
rms(total) = 0.29443E-01 rms(broyden)= 0.29413E-01
rms(prec ) = 0.30802E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7082
2.1819 2.1819 1.7729 1.1292 0.8003 0.8955 0.8955 0.8289 0.8289 0.6876
0.6075 0.7034 0.7034 0.4163 0.3194 0.3194 0.6763 0.5302 0.4970 0.4970
0.4401 0.4401 0.3899 0.3124 0.2438 0.2110 0.1976 0.1210
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 21263.72490151
-Hartree energ DENC = -33024.73347876
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 201.63938066
PAW double counting = 54525.91761259 -53861.83787776
entropy T*S EENTRO = -0.09692391
eigenvalues EBANDS = -2068.72101919
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -165.90178097 eV
energy without entropy = -165.80485706 energy(sigma->0) = -165.86947300
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 3294
total energy-change (2. order) : 0.1903895E-02 (-0.8264570E-03)
number of electron 298.9999987 magnetization 0.1448041
augmentation part -6.3388358 magnetization 0.1021966
Broyden mixing:
rms(total) = 0.23417E-01 rms(broyden)= 0.23375E-01
rms(prec ) = 0.25259E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6866
2.1817 2.1817 1.7770 1.1268 0.7988 0.8969 0.8969 0.8294 0.8294 0.6849
0.6080 0.7058 0.7058 0.4161 0.3194 0.3194 0.6804 0.5326 0.4951 0.4951
0.4401 0.4401 0.3898 0.3124 0.2438 0.2110 0.1976 0.1210 0.0752
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 21263.72490151
-Hartree energ DENC = -33024.82578989
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 201.64357652
PAW double counting = 54526.34119810 -53862.26270787
entropy T*S EENTRO = -0.09888849
eigenvalues EBANDS = -2068.62779084
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -165.89987707 eV
energy without entropy = -165.80098859 energy(sigma->0) = -165.86691425
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 3294
total energy-change (2. order) :-0.1304138E-02 (-0.4543340E-03)
number of electron 298.9999987 magnetization 0.1462866
augmentation part -6.3335153 magnetization 0.1476319
Broyden mixing:
rms(total) = 0.22500E-01 rms(broyden)= 0.22431E-01
rms(prec ) = 0.24046E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7200
2.2236 2.2236 1.8118 1.1749 1.1361 0.7586 0.9143 0.9143 0.8361 0.8361
0.7320 0.7320 0.5794 0.5545 0.4165 0.3195 0.3195 0.6574 0.5729 0.5729
0.4783 0.4783 0.4411 0.4411 0.3892 0.3124 0.2438 0.2110 0.1976 0.1210
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 21263.72490151
-Hartree energ DENC = -33024.86233493
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 201.63835282
PAW double counting = 54528.00712972 -53863.92702987
entropy T*S EENTRO = -0.09710286
eigenvalues EBANDS = -2068.59072151
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -165.90118121 eV
energy without entropy = -165.80407836 energy(sigma->0) = -165.86881359
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------