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 16:45:24
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 0.225 0.472 0.108-
2 0.958 0.591 0.430- 23 2.37 11 2.43
3 0.566 0.470 0.239- 22 2.09 29 2.65
4 0.360 0.566 0.346- 58 0.60 56 1.19
5 0.001 0.237 0.432- 49 1.99 25 2.29 6 2.29 16 2.33
6 0.251 0.237 0.317- 5 2.29 24 2.29 8 2.33
7 0.001 0.310 0.063- 8 2.34 27 2.34 18 2.37
8 0.251 0.310 0.187- 6 2.33 7 2.34 26 2.34 10 2.37
9 0.001 0.387 0.437- 10 2.34 29 2.34 16 2.37
10 0.251 0.387 0.313- 9 2.34 28 2.34 8 2.37
11 0.057 0.503 0.483- 2 2.43
12 0.035 0.559 0.979- 45 2.03 46 2.17
13 0.210 0.493 0.749- 44 2.20 30 2.62
14 0.170 0.604 0.773- 31 2.20 39 2.25
15 0.251 0.237 0.817- 51 2.18 34 2.29 17 2.33
16 0.001 0.310 0.563- 5 2.33 17 2.34 36 2.34 9 2.37
17 0.251 0.310 0.687- 15 2.33 16 2.34 19 2.37
18 0.001 0.387 0.937- 19 2.34 38 2.34 7 2.37
19 0.251 0.387 0.813- 18 2.34 37 2.34 17 2.37
20 0.738 0.504 0.864- 48 1.34 65 1.58 33 1.62 32 2.04
21 0.766 0.690 0.762- 43 1.69 57 1.96 59 2.20 39 2.23
22 0.832 0.473 0.197- 23 1.83 3 2.09 29 2.60
23 0.854 0.539 0.263- 22 1.83 2 2.37
24 0.501 0.237 0.432- 6 2.29 25 2.29
25 0.751 0.237 0.317- 52 2.09 24 2.29 5 2.29 27 2.33
26 0.501 0.310 0.063- 34 2.33 27 2.34 8 2.34 37 2.37
27 0.751 0.310 0.187- 25 2.33 7 2.34 26 2.34 29 2.37
28 0.501 0.387 0.437- 10 2.34 29 2.34
29 0.751 0.387 0.313- 9 2.34 28 2.34 27 2.37 22 2.60 3 2.65
30 0.475 0.447 0.640- 13 2.62
31 0.429 0.595 0.858- 44 2.19 14 2.20 33 2.40
32 0.830 0.495 0.688- 20 2.04 40 2.45 33 2.53
33 0.726 0.567 0.834- 20 1.62 43 1.62 57 1.95 40 1.97 48 2.09 31 2.40 32 2.53
34 0.501 0.237 0.932- 74 0.33 35 2.29 15 2.29 26 2.33
35 0.751 0.237 0.817- 54 1.66 34 2.29 36 2.33
36 0.751 0.310 0.687- 35 2.33 16 2.34 38 2.37
37 0.501 0.387 0.937- 19 2.34 38 2.34 26 2.37
38 0.751 0.387 0.813- 18 2.34 37 2.34 36 2.37
39 0.055 0.686 0.781- 41 1.74 57 2.13 21 2.23 14 2.25
40 0.772 0.590 0.663- 43 1.76 33 1.97 57 2.38 32 2.45
41 0.141 0.671 0.636- 39 1.74
42 0.222 0.623 0.525- 67 1.25 56 1.60
43 0.792 0.626 0.802- 57 0.80 33 1.62 21 1.69 40 1.76
44 0.339 0.518 0.921- 31 2.19 13 2.20
45 0.023 0.613 0.115- 62 1.01 12 2.03
46 0.770 0.552 0.046- 48 1.26 12 2.17
47 0.565 0.606 0.098- 64 0.85
48 0.707 0.515 0.983- 46 1.26 20 1.34 33 2.09
49 0.046 0.173 0.533- 68 0.72 5 1.99
50 0.316 0.213 0.121-
51 0.147 0.172 0.927- 15 2.18
52 0.679 0.189 0.170- 71 0.98 53 1.04 25 2.09
53 0.726 0.220 0.118- 52 1.04 71 1.14
54 0.860 0.185 0.766- 73 0.28 35 1.66
55 0.295 0.678 0.976-
56 0.292 0.575 0.443- 58 1.08 4 1.19 42 1.60
57 0.869 0.630 0.850- 43 0.80 33 1.95 21 1.96 39 2.13 40 2.38
58 0.325 0.587 0.350- 4 0.60 56 1.08
59 0.844 0.742 0.608- 21 2.20
60 0.150 0.681 0.423-
61 0.233 0.574 0.101-
62 0.896 0.615 0.090- 45 1.01
63 0.720 0.633 0.163-
64 0.469 0.623 0.088- 47 0.85
65 0.726 0.452 0.941- 20 1.58
66 0.364 0.650 0.438-
67 0.175 0.639 0.421- 42 1.25
68 0.071 0.148 0.507- 49 0.72
69 0.275 0.164 0.246-
70 0.161 0.169 0.769-
71 0.622 0.190 0.089- 52 0.98 53 1.14
72 0.452 0.166 0.086-
73 0.878 0.187 0.744- 54 0.28
74 0.532 0.237 0.953- 34 0.33
75 0.371 0.797 0.831-
-----------------------------------------------------------------------------
| |
| 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)
0.224597200 0.472081980 0.108337330
0.958117220 0.590949440 0.429704570
0.566182520 0.469564200 0.239160420
0.359704850 0.565858320 0.346013450
0.000907210 0.237357110 0.432322880
0.250907210 0.237357110 0.317337480
0.000907210 0.310274470 0.062940020
0.250907210 0.310274470 0.186720340
0.000907210 0.386778600 0.436552470
0.250907210 0.386778600 0.313107890
0.057178880 0.502705520 0.483355410
0.035048880 0.558608690 0.979209740
0.209869030 0.493118090 0.749059260
0.170172530 0.603765780 0.773076720
0.250907210 0.237357110 0.817337480
0.000907210 0.310274470 0.562940020
0.250907210 0.310274470 0.686720340
0.000907210 0.386778600 0.936552470
0.250907210 0.386778600 0.813107890
0.738287040 0.504410950 0.864263090
0.765730580 0.690345660 0.762269350
0.831913720 0.472956680 0.196616130
0.853808020 0.538892410 0.263210420
0.500907210 0.237357110 0.432322880
0.750907210 0.237357110 0.317337480
0.500907210 0.310274470 0.062940020
0.750907210 0.310274470 0.186720340
0.500907210 0.386778600 0.436552470
0.750907210 0.386778600 0.313107890
0.474866480 0.447212720 0.639824390
0.428809070 0.595498510 0.858413820
0.829694830 0.495355830 0.688276660
0.725687210 0.566808690 0.834267020
0.500907210 0.237357110 0.932322880
0.750907210 0.237357110 0.817337480
0.750907210 0.310274470 0.686720340
0.500907210 0.386778600 0.936552470
0.750907210 0.386778600 0.813107890
0.055042510 0.685526660 0.781226040
0.772263410 0.589940460 0.663428130
0.141461420 0.670746760 0.636352170
0.222101250 0.623045460 0.524951990
0.791546550 0.626040910 0.801581850
0.338827170 0.517705670 0.920992110
0.022891740 0.613368910 0.115323170
0.769641620 0.552059300 0.046353650
0.564881980 0.606291780 0.098154720
0.707049990 0.514913040 0.983163310
0.046052650 0.172869830 0.533065310
0.316162930 0.212950670 0.120549240
0.147473320 0.172355160 0.927473350
0.678784810 0.188520890 0.170319360
0.726108430 0.219646230 0.118035160
0.860019250 0.185233880 0.766049860
0.294998940 0.677941350 0.976430560
0.292090910 0.575166310 0.442819250
0.869182370 0.630268050 0.849552220
0.324853290 0.586809900 0.349894110
0.844234750 0.741757810 0.608313560
0.150453410 0.681212020 0.423401370
0.232549460 0.573721580 0.100914440
0.896199650 0.615104040 0.090302320
0.720345510 0.633417350 0.163317190
0.469186500 0.622819730 0.087810410
0.726174720 0.451558570 0.941103230
0.364053440 0.649580630 0.437992750
0.174931630 0.638839800 0.421197560
0.071275630 0.147918110 0.507327870
0.274867050 0.163981520 0.245700020
0.161397130 0.168785020 0.768920170
0.621820570 0.190016510 0.088943460
0.452034540 0.166200100 0.086018980
0.878369910 0.186568390 0.744032760
0.532482590 0.236629470 0.952599150
0.371489220 0.797288360 0.830653640
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)
0.22459720 0.47208198 0.10833733
0.95811722 0.59094944 0.42970457
0.56618252 0.46956420 0.23916042
0.35970485 0.56585832 0.34601345
0.00090721 0.23735711 0.43232288
0.25090721 0.23735711 0.31733748
0.00090721 0.31027447 0.06294002
0.25090721 0.31027447 0.18672034
0.00090721 0.38677860 0.43655247
0.25090721 0.38677860 0.31310789
0.05717888 0.50270552 0.48335541
0.03504888 0.55860869 0.97920974
0.20986903 0.49311809 0.74905926
0.17017253 0.60376578 0.77307672
0.25090721 0.23735711 0.81733748
0.00090721 0.31027447 0.56294002
0.25090721 0.31027447 0.68672034
0.00090721 0.38677860 0.93655247
0.25090721 0.38677860 0.81310789
0.73828704 0.50441095 0.86426309
0.76573058 0.69034566 0.76226935
0.83191372 0.47295668 0.19661613
0.85380802 0.53889241 0.26321042
0.50090721 0.23735711 0.43232288
0.75090721 0.23735711 0.31733748
0.50090721 0.31027447 0.06294002
0.75090721 0.31027447 0.18672034
0.50090721 0.38677860 0.43655247
0.75090721 0.38677860 0.31310789
0.47486648 0.44721272 0.63982439
0.42880907 0.59549851 0.85841382
0.82969483 0.49535583 0.68827666
0.72568721 0.56680869 0.83426702
0.50090721 0.23735711 0.93232288
0.75090721 0.23735711 0.81733748
0.75090721 0.31027447 0.68672034
0.50090721 0.38677860 0.93655247
0.75090721 0.38677860 0.81310789
0.05504251 0.68552666 0.78122604
0.77226341 0.58994046 0.66342813
0.14146142 0.67074676 0.63635217
0.22210125 0.62304546 0.52495199
0.79154655 0.62604091 0.80158185
0.33882717 0.51770567 0.92099211
0.02289174 0.61336891 0.11532317
0.76964162 0.55205930 0.04635365
0.56488198 0.60629178 0.09815472
0.70704999 0.51491304 0.98316331
0.04605265 0.17286983 0.53306531
0.31616293 0.21295067 0.12054924
0.14747332 0.17235516 0.92747335
0.67878481 0.18852089 0.17031936
0.72610843 0.21964623 0.11803516
0.86001925 0.18523388 0.76604986
0.29499894 0.67794135 0.97643056
0.29209091 0.57516631 0.44281925
0.86918237 0.63026805 0.84955222
0.32485329 0.58680990 0.34989411
0.84423475 0.74175781 0.60831356
0.15045341 0.68121202 0.42340137
0.23254946 0.57372158 0.10091444
0.89619965 0.61510404 0.09030232
0.72034551 0.63341735 0.16331719
0.46918650 0.62281973 0.08781041
0.72617472 0.45155857 0.94110323
0.36405344 0.64958063 0.43799275
0.17493163 0.63883980 0.42119756
0.07127563 0.14791811 0.50732787
0.27486705 0.16398152 0.24570002
0.16139713 0.16878502 0.76892017
0.62182057 0.19001651 0.08894346
0.45203454 0.16620010 0.08601898
0.87836991 0.18656839 0.74403276
0.53248259 0.23662947 0.95259915
0.37148922 0.79728836 0.83065364
position of ions in cartesian coordinates (Angst):
1.72111080 11.95604264 1.17407981
7.34214807 14.96650371 4.65682015
4.33871327 11.89227684 2.59184365
2.75645424 14.33104098 3.74983772
0.00695204 6.01135364 4.68519545
1.92272704 6.01135364 3.43906878
0.00695204 7.85807328 0.68209736
1.92272704 7.85807328 2.02353687
0.00695204 9.79563218 4.73103262
1.92272704 9.79563218 3.39323161
0.43816748 12.73162054 5.23824825
0.26858307 14.14743540 10.61195055
1.60824736 12.48880737 8.11774996
1.30404911 15.29109290 8.37803341
1.92272704 6.01135364 8.85769878
0.00695204 7.85807328 6.10072736
1.92272704 7.85807328 7.44216687
0.00695204 9.79563218 10.14966262
1.92272704 9.79563218 8.81186161
5.65756742 12.77481260 9.36624381
5.86787001 17.48383225 8.26091114
6.37503803 11.97819547 2.13078012
6.54281624 13.64809695 2.85247976
3.83850204 6.01135364 4.68519545
5.75427704 6.01135364 3.43906878
3.83850204 7.85807328 0.68209736
5.75427704 7.85807328 2.02353687
3.83850204 9.79563218 4.73103262
5.75427704 9.79563218 3.39323161
3.63894932 11.32619879 6.93394327
3.28600678 15.08171436 9.30285375
6.35803445 12.54548082 7.45903312
5.56101366 14.35511024 9.04116861
3.83850204 6.01135364 10.10382545
5.75427704 6.01135364 8.85769878
5.75427704 7.85807328 7.44216687
3.83850204 9.79563218 10.14966262
5.75427704 9.79563218 8.81186161
0.42179626 17.36178530 8.46634971
5.91793174 14.94095008 7.18974314
1.08403301 16.98746659 6.89631392
1.70198409 15.77937393 5.68904120
6.06570037 15.85523729 8.68695092
2.59646649 13.11151734 9.98103095
0.17542169 15.53430369 1.24978718
5.89784070 13.98156424 0.50234656
4.32874710 15.35506688 1.06372822
5.41819478 13.04079063 10.65479641
0.35290606 4.37813589 5.77696736
2.42278815 5.39323126 1.30642346
1.13010280 4.36510125 10.05126984
5.20159588 4.77451776 1.84579519
5.56424151 5.56280435 1.27917772
6.59041351 4.69127029 8.30188151
2.26060638 17.16967822 10.58183185
2.23832185 14.56677700 4.79894735
6.66063142 15.96229469 9.20681829
2.48938325 14.86166489 3.79189344
6.46945531 18.78590665 6.59245221
1.15293953 17.25251186 4.58851073
1.78204977 14.53018748 1.09363602
6.86766754 15.57824794 0.97862972
5.52007968 16.04205449 1.76991085
3.59542307 15.77365705 0.95162424
5.56474950 11.43626266 10.19898039
2.78977792 16.45140895 4.74664131
1.34051857 16.17938454 4.56462747
0.54619228 3.74620364 5.49804403
2.10633369 4.15302877 2.66271500
1.23680235 4.27468317 8.33298780
4.76507321 4.81239614 0.96390340
3.46398588 4.20921697 0.93221005
6.73103646 4.72506836 8.06327647
4.08046734 5.99292528 10.32356466
2.84675904 20.19228446 9.00200947
--------------------------------------------------------------------------------------------------------
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 477776. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 8408. 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 2352
Maximum index for augmentation-charges 1508 (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 : 3168
total energy-change (2. order) : 0.2784404E+04 (-0.1032370E+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 = 27218.45500475
-Hartree energ DENC = -37643.67414484
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 184.66758746
PAW double counting = 10239.95902789 -9563.30171726
entropy T*S EENTRO = -0.00347785
eigenvalues EBANDS = -449.90430191
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2784.40360214 eV
energy without entropy = 2784.40708000 energy(sigma->0) = 2784.40476143
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 4176
total energy-change (2. order) :-0.2041290E+04 (-0.1966099E+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 = 27218.45500475
-Hartree energ DENC = -37643.67414484
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 184.66758746
PAW double counting = 10239.95902789 -9563.30171726
entropy T*S EENTRO = 0.00079244
eigenvalues EBANDS = -2491.19868469
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 743.11348965 eV
energy without entropy = 743.11269721 energy(sigma->0) = 743.11322550
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 4662
total energy-change (2. order) :-0.3839196E+03 (-0.3672492E+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 = 27218.45500475
-Hartree energ DENC = -37643.67414484
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 184.66758746
PAW double counting = 10239.95902789 -9563.30171726
entropy T*S EENTRO = 0.01933331
eigenvalues EBANDS = -2875.13682570
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 359.19388952 eV
energy without entropy = 359.17455621 energy(sigma->0) = 359.18744508
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 4176
total energy-change (2. order) :-0.2432618E+02 (-0.2327329E+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 = 27218.45500475
-Hartree energ DENC = -37643.67414484
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 184.66758746
PAW double counting = 10239.95902789 -9563.30171726
entropy T*S EENTRO = 0.08768253
eigenvalues EBANDS = -2899.53135037
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 334.86771406 eV
energy without entropy = 334.78003153 energy(sigma->0) = 334.83848655
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 4464
total energy-change (2. order) :-0.1131717E+01 (-0.1122785E+01)
number of electron 298.9999671 magnetization 0.4083507
augmentation part -2.8257399 magnetization 0.3545178
Broyden mixing:
rms(total) = 0.19048E+03 rms(broyden)= 0.19048E+03
rms(prec ) = 0.19049E+03
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 27218.45500475
-Hartree energ DENC = -37643.67414484
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 184.66758746
PAW double counting = 10239.95902789 -9563.30171726
entropy T*S EENTRO = 0.09253903
eigenvalues EBANDS = -2900.66792419
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 333.73599674 eV
energy without entropy = 333.64345771 energy(sigma->0) = 333.70515040
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 4644
total energy-change (2. order) : 0.6296710E+01 (-0.9549484E+02)
number of electron 298.9999712 magnetization 0.3746404
augmentation part -7.3171124 magnetization 0.2732325
Broyden mixing:
rms(total) = 0.56694E+02 rms(broyden)= 0.56693E+02
rms(prec ) = 0.56923E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1986
1.1986
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 27218.45500475
-Hartree energ DENC = -38088.43159518
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 214.73445007
PAW double counting = 2107629.64648226 -2106964.60184177
entropy T*S EENTRO = -0.03352846
eigenvalues EBANDS = -2467.94188844
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 340.03270712 eV
energy without entropy = 340.06623558 energy(sigma->0) = 340.04388327
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 5418
total energy-change (2. order) :-0.4512968E+03 (-0.3877538E+03)
number of electron 298.9999775 magnetization 0.3471804
augmentation part -4.8615778 magnetization 0.3951754
Broyden mixing:
rms(total) = 0.11075E+03 rms(broyden)= 0.11075E+03
rms(prec ) = 0.11188E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0202
1.6767 0.3638
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 27218.45500475
-Hartree energ DENC = -38038.61630341
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 200.73383479
PAW double counting = 3337397.92140098 -3336734.12654942
entropy T*S EENTRO = -0.01049862
eigenvalues EBANDS = -2953.82660937
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -111.26409641 eV
energy without entropy = -111.25359779 energy(sigma->0) = -111.26059687
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 5175
total energy-change (2. order) : 0.3687689E+03 (-0.7421682E+03)
number of electron 298.9999834 magnetization 0.3219095
augmentation part -4.8765329 magnetization 0.4525990
Broyden mixing:
rms(total) = 0.16578E+02 rms(broyden)= 0.16576E+02
rms(prec ) = 0.19238E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8740
1.6325 0.5791 0.4104
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 27218.45500475
-Hartree energ DENC = -38130.68898045
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 198.29731815
PAW double counting = 4996762.24829867 -4996098.58980678
entropy T*S EENTRO = -0.00719256
eigenvalues EBANDS = -2490.41542631
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 257.50483936 eV
energy without entropy = 257.51203193 energy(sigma->0) = 257.50723688
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 4923
total energy-change (2. order) :-0.4209111E+02 (-0.5051323E+03)
number of electron 298.9999763 magnetization 0.3183073
augmentation part -4.2142267 magnetization 0.2937468
Broyden mixing:
rms(total) = 0.39775E+02 rms(broyden)= 0.39774E+02
rms(prec ) = 0.41385E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6746
1.5744 0.5090 0.5090 0.1059
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 27218.45500475
-Hartree energ DENC = -37535.68574511
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 198.44823235
PAW double counting = 4896329.48799468 -4895664.53963709
entropy T*S EENTRO = -0.00385013
eigenvalues EBANDS = -3128.95389832
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 215.41372502 eV
energy without entropy = 215.41757515 energy(sigma->0) = 215.41500839
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 4248
total energy-change (2. order) : 0.8884259E+02 (-0.1168249E+03)
number of electron 298.9999702 magnetization 0.3222089
augmentation part -4.0437266 magnetization 0.3543787
Broyden mixing:
rms(total) = 0.48871E+02 rms(broyden)= 0.48870E+02
rms(prec ) = 0.49444E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6388
1.6281 0.2875 0.5825 0.4751 0.2210
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 27218.45500475
-Hartree energ DENC = -37695.82396815
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 200.67465245
PAW double counting = 4645222.98755399 -4644558.15617806
entropy T*S EENTRO = 0.02300490
eigenvalues EBANDS = -2882.10938228
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 304.25631149 eV
energy without entropy = 304.23330659 energy(sigma->0) = 304.24864319
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3969
total energy-change (2. order) :-0.1490627E+02 (-0.1986625E+02)
number of electron 298.9999681 magnetization 0.3478678
augmentation part -3.5432791 magnetization 0.1855568
Broyden mixing:
rms(total) = 0.41068E+02 rms(broyden)= 0.41068E+02
rms(prec ) = 0.41450E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7253
1.8359 0.7833 0.5581 0.5581 0.3294 0.2870
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 27218.45500475
-Hartree energ DENC = -37539.20870582
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 197.17277158
PAW double counting = 4837496.38923534 -4836830.15091516
entropy T*S EENTRO = -0.03197481
eigenvalues EBANDS = -3051.48100141
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 289.35003837 eV
energy without entropy = 289.38201318 energy(sigma->0) = 289.36069664
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3834
total energy-change (2. order) : 0.7401638E+01 (-0.9562324E+01)
number of electron 298.9999668 magnetization 0.3471765
augmentation part -3.0414727 magnetization 0.3091788
Broyden mixing:
rms(total) = 0.35603E+02 rms(broyden)= 0.35603E+02
rms(prec ) = 0.35725E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6268
1.8460 0.7498 0.5601 0.5601 0.3417 0.2825 0.0471
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 27218.45500475
-Hartree energ DENC = -37524.01215843
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 199.31181850
PAW double counting = 5501823.13690979 -5501157.59395125
entropy T*S EENTRO = -0.00186547
eigenvalues EBANDS = -3060.74970575
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 296.75167603 eV
energy without entropy = 296.75354150 energy(sigma->0) = 296.75229786
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3735
total energy-change (2. order) :-0.4082856E+01 (-0.3253354E+01)
number of electron 298.9999659 magnetization 0.3359501
augmentation part -3.0959560 magnetization 0.2893641
Broyden mixing:
rms(total) = 0.32021E+02 rms(broyden)= 0.32021E+02
rms(prec ) = 0.32155E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6141
1.9379 0.4785 0.4785 0.6334 0.4187 0.4187 0.2738 0.2738
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 27218.45500475
-Hartree energ DENC = -37523.32357034
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 199.26678147
PAW double counting = 5508495.13427351 -5507829.55689150
entropy T*S EENTRO = -0.00910750
eigenvalues EBANDS = -3065.50329400
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 292.66882028 eV
energy without entropy = 292.67792778 energy(sigma->0) = 292.67185612
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 4248
total energy-change (2. order) : 0.4056935E+02 (-0.1732734E+01)
number of electron 298.9999679 magnetization 0.2872245
augmentation part -3.4028476 magnetization 0.2214453
Broyden mixing:
rms(total) = 0.29820E+02 rms(broyden)= 0.29820E+02
rms(prec ) = 0.29945E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7159
2.0475 0.6921 0.6921 0.6811 0.6811 0.5222 0.5222 0.3023 0.3023
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 27218.45500475
-Hartree energ DENC = -37588.90823905
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 201.48696725
PAW double counting = 5615193.19342441 -5614529.20924156
entropy T*S EENTRO = -0.03472638
eigenvalues EBANDS = -2959.95064093
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 333.23817237 eV
energy without entropy = 333.27289875 energy(sigma->0) = 333.24974783
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 4464
total energy-change (2. order) : 0.7218753E+02 (-0.5427012E+02)
number of electron 298.9999712 magnetization 0.2507109
augmentation part -3.8734642 magnetization -0.0240731
Broyden mixing:
rms(total) = 0.24316E+02 rms(broyden)= 0.24316E+02
rms(prec ) = 0.24428E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7158
1.8632 0.6219 0.6219 0.8121 0.8121 0.6624 0.6624 0.5124 0.2949 0.2949
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 27218.45500475
-Hartree energ DENC = -38047.82572638
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 207.52003344
PAW double counting = 5501775.93679830 -5501116.75907672
entropy T*S EENTRO = 0.02294666
eigenvalues EBANDS = -2430.12990165
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 405.42570229 eV
energy without entropy = 405.40275562 energy(sigma->0) = 405.41805340
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 4158
total energy-change (2. order) :-0.8825262E+02 (-0.5307650E+02)
number of electron 298.9999812 magnetization 0.2314686
augmentation part -6.5754610 magnetization 0.1013189
Broyden mixing:
rms(total) = 0.16591E+02 rms(broyden)= 0.16590E+02
rms(prec ) = 0.16838E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6971
1.9870 0.9436 0.9436 0.5960 0.5960 0.5543 0.5543 0.4413 0.4413 0.3050
0.3050
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 27218.45500475
-Hartree energ DENC = -38324.27859324
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 219.80674119
PAW double counting = 4931805.90685766 -4931151.51495625
entropy T*S EENTRO = -0.01947045
eigenvalues EBANDS = -2249.38812854
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 317.17307902 eV
energy without entropy = 317.19254947 energy(sigma->0) = 317.17956917
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3870
total energy-change (2. order) : 0.4383720E+01 (-0.9040434E+01)
number of electron 298.9999795 magnetization 0.1880223
augmentation part -5.3307453 magnetization 0.0828027
Broyden mixing:
rms(total) = 0.14365E+02 rms(broyden)= 0.14365E+02
rms(prec ) = 0.14672E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7182
1.9419 1.2414 1.2414 0.5716 0.5716 0.5095 0.5095 0.5203 0.5203 0.4149
0.2877 0.2877
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 27218.45500475
-Hartree energ DENC = -38434.22821446
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 219.68989211
PAW double counting = 4848534.19063863 -4847880.39059048
entropy T*S EENTRO = 0.01364408
eigenvalues EBANDS = -2134.37919993
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 321.55679859 eV
energy without entropy = 321.54315452 energy(sigma->0) = 321.55225057
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 4410
total energy-change (2. order) :-0.3018040E+02 (-0.4182757E+01)
number of electron 298.9999787 magnetization 0.1406834
augmentation part -6.0182321 magnetization 0.0886253
Broyden mixing:
rms(total) = 0.15872E+02 rms(broyden)= 0.15871E+02
rms(prec ) = 0.16205E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7415
1.9146 1.4107 1.4107 0.5793 0.5793 0.7918 0.5713 0.5713 0.4247 0.4247
0.2988 0.2988 0.3639
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 27218.45500475
-Hartree energ DENC = -38605.45344193
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 223.92723147
PAW double counting = 4472715.22335032 -4472062.25628453
entropy T*S EENTRO = -0.03177488
eigenvalues EBANDS = -1996.69331463
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 291.37639446 eV
energy without entropy = 291.40816934 energy(sigma->0) = 291.38698609
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 4059
total energy-change (2. order) : 0.5003787E+01 (-0.2915350E+01)
number of electron 298.9999775 magnetization 0.1178559
augmentation part -5.3617402 magnetization 0.2244889
Broyden mixing:
rms(total) = 0.23640E+02 rms(broyden)= 0.23640E+02
rms(prec ) = 0.23924E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7149
1.8672 1.3532 1.3532 0.5852 0.5852 0.7908 0.6241 0.6241 0.4371 0.4371
0.3870 0.3870 0.2885 0.2885
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 27218.45500475
-Hartree energ DENC = -38614.67108250
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 223.04397440
PAW double counting = 4181557.95287883 -4180903.60877003
entropy T*S EENTRO = -0.02379434
eigenvalues EBANDS = -1982.97365324
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 296.38018175 eV
energy without entropy = 296.40397609 energy(sigma->0) = 296.38811319
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 4878
total energy-change (2. order) : 0.5321526E+01 (-0.2275467E+01)
number of electron 298.9999771 magnetization 0.0764654
augmentation part -5.7832667 magnetization 0.0916726
Broyden mixing:
rms(total) = 0.27258E+02 rms(broyden)= 0.27258E+02
rms(prec ) = 0.27442E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7525
2.1513 1.5642 1.5642 0.5903 0.5903 0.7581 0.6834 0.6834 0.5271 0.5271
0.4091 0.4091 0.2900 0.2900 0.2496
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 27218.45500475
-Hartree energ DENC = -38566.52650320
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 223.20229727
PAW double counting = 4080079.80144618 -4079424.79457858
entropy T*S EENTRO = 0.00576589
eigenvalues EBANDS = -2026.64734840
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 301.70170781 eV
energy without entropy = 301.69594192 energy(sigma->0) = 301.69978584
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3951
total energy-change (2. order) : 0.2147215E+02 (-0.2231237E+01)
number of electron 298.9999740 magnetization 0.0801419
augmentation part -4.9417860 magnetization 0.0509519
Broyden mixing:
rms(total) = 0.35395E+02 rms(broyden)= 0.35395E+02
rms(prec ) = 0.35558E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7552
2.2088 1.5645 1.5645 0.5896 0.5896 0.8188 0.8188 0.8485 0.5371 0.5371
0.4290 0.3840 0.3840 0.2955 0.2955 0.2171
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 27218.45500475
-Hartree energ DENC = -38491.45423455
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 221.36840354
PAW double counting = 4038698.18111956 -4038040.78219884
entropy T*S EENTRO = 0.00987991
eigenvalues EBANDS = -2080.80974528
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 323.17385298 eV
energy without entropy = 323.16397307 energy(sigma->0) = 323.17055968
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3537
total energy-change (2. order) : 0.3117613E+02 (-0.1703514E+01)
number of electron 298.9999740 magnetization 0.0758425
augmentation part -4.9768636 magnetization 0.0391820
Broyden mixing:
rms(total) = 0.36303E+02 rms(broyden)= 0.36302E+02
rms(prec ) = 0.36412E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7421
2.2451 1.6319 1.6319 0.5889 0.5889 0.8940 0.8508 0.8508 0.5385 0.5385
0.3776 0.3776 0.3805 0.3045 0.3045 0.2563 0.2563
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 27218.45500475
-Hartree energ DENC = -38441.15031732
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 220.92962557
PAW double counting = 4139757.99800634 -4139099.65636133
entropy T*S EENTRO = 0.00777424
eigenvalues EBANDS = -2100.43937319
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 354.34998296 eV
energy without entropy = 354.34220873 energy(sigma->0) = 354.34739155
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 3600
total energy-change (2. order) : 0.3895793E+01 (-0.4293038E+00)
number of electron 298.9999737 magnetization 0.0748362
augmentation part -4.9724075 magnetization 0.0269270
Broyden mixing:
rms(total) = 0.36529E+02 rms(broyden)= 0.36529E+02
rms(prec ) = 0.36640E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7097
2.2364 1.6195 1.6195 0.5886 0.5886 0.8608 0.8608 0.8873 0.5351 0.5351
0.3945 0.3707 0.3707 0.2988 0.2988 0.2521 0.2521 0.2055
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 27218.45500475
-Hartree energ DENC = -38431.47668066
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 220.92156641
PAW double counting = 4141643.47401231 -4140984.72359414
entropy T*S EENTRO = -0.00309982
eigenvalues EBANDS = -2106.60705651
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 358.24577622 eV
energy without entropy = 358.24887604 energy(sigma->0) = 358.24680950
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 3762
total energy-change (2. order) : 0.4370402E+01 (-0.1059970E+00)
number of electron 298.9999736 magnetization 0.0713696
augmentation part -4.9607289 magnetization 0.0269194
Broyden mixing:
rms(total) = 0.36737E+02 rms(broyden)= 0.36737E+02
rms(prec ) = 0.36838E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7341
2.1985 1.5867 1.5867 0.5869 0.5869 0.8716 0.8716 0.8730 0.6815 0.6815
0.5363 0.5363 0.3945 0.3945 0.3694 0.3694 0.2925 0.2925 0.2370
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 27218.45500475
-Hartree energ DENC = -38431.41384605
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 221.05167200
PAW double counting = 4137298.08940391 -4136639.16519707
entropy T*S EENTRO = -0.00208577
eigenvalues EBANDS = -2102.60439775
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 362.61617792 eV
energy without entropy = 362.61826368 energy(sigma->0) = 362.61687317
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 3960
total energy-change (2. order) : 0.2538911E+01 (-0.7405109E-01)
number of electron 298.9999735 magnetization 0.0729332
augmentation part -5.0205064 magnetization 0.0172190
Broyden mixing:
rms(total) = 0.37842E+02 rms(broyden)= 0.37842E+02
rms(prec ) = 0.37945E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7772
2.1802 1.8421 1.8421 1.0493 1.0493 0.5871 0.5871 0.8668 0.8668 0.8068
0.5535 0.5535 0.4214 0.4214 0.3800 0.3800 0.2955 0.2955 0.3313 0.2335
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 27218.45500475
-Hartree energ DENC = -38429.83492645
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 221.28542029
PAW double counting = 4120201.02590262 -4119541.85117295
entropy T*S EENTRO = -0.00292965
eigenvalues EBANDS = -2102.12783407
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 365.15508843 eV
energy without entropy = 365.15801809 energy(sigma->0) = 365.15606499
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 3645
total energy-change (2. order) : 0.1858978E+02 (-0.1192272E+01)
number of electron 298.9999720 magnetization 0.0858335
augmentation part -5.0529454 magnetization 0.0400549
Broyden mixing:
rms(total) = 0.39807E+02 rms(broyden)= 0.39807E+02
rms(prec ) = 0.39890E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7955
2.1077 2.1077 2.1694 1.1317 1.1317 0.5873 0.5873 0.8939 0.8939 0.7819
0.5536 0.5536 0.4473 0.4473 0.3676 0.3676 0.3775 0.3775 0.2935 0.2935
0.2344
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 27218.45500475
-Hartree energ DENC = -38386.80788961
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 221.35449407
PAW double counting = 4160911.46559697 -4160251.14649743
entropy T*S EENTRO = 0.02700684
eigenvalues EBANDS = -2127.80847231
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 383.74486716 eV
energy without entropy = 383.71786032 energy(sigma->0) = 383.73586488
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 3636
total energy-change (2. order) : 0.1997647E+02 (-0.1552819E+01)
number of electron 298.9999716 magnetization 0.0881735
augmentation part -5.0802466 magnetization 0.0895223
Broyden mixing:
rms(total) = 0.38322E+02 rms(broyden)= 0.38322E+02
rms(prec ) = 0.38387E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7975
2.1638 2.1638 2.2304 1.1871 1.1871 0.5874 0.5874 0.8837 0.8837 0.7831
0.5530 0.5530 0.5123 0.5123 0.4084 0.4084 0.3763 0.3763 0.3636 0.2946
0.2946 0.2340
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 27218.45500475
-Hartree energ DENC = -38305.35370508
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 220.61627020
PAW double counting = 4286399.07542579 -4285737.76907147
entropy T*S EENTRO = 0.01513561
eigenvalues EBANDS = -2189.52335092
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 403.72133277 eV
energy without entropy = 403.70619716 energy(sigma->0) = 403.71628757
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 4140
total energy-change (2. order) : 0.4705166E+01 (-0.4181888E+00)
number of electron 298.9999712 magnetization 0.0886477
augmentation part -5.0510736 magnetization -0.0063020
Broyden mixing:
rms(total) = 0.34519E+02 rms(broyden)= 0.34519E+02
rms(prec ) = 0.34595E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7698
2.1727 2.1727 2.2320 1.1868 1.1868 0.5874 0.5874 0.8781 0.8781 0.7777
0.5566 0.5566 0.5226 0.5226 0.4114 0.4114 0.3699 0.3699 0.3776 0.2944
0.2944 0.2340 0.1254
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 27218.45500475
-Hartree energ DENC = -38259.93378884
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 220.07237602
PAW double counting = 4339786.42055961 -4339124.95388880
entropy T*S EENTRO = 0.02398965
eigenvalues EBANDS = -2229.86337788
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 408.42649841 eV
energy without entropy = 408.40250876 energy(sigma->0) = 408.41850186
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 3600
total energy-change (2. order) : 0.1314935E+01 (-0.7834024E-01)
number of electron 298.9999713 magnetization 0.0927485
augmentation part -5.0438627 magnetization 0.0109347
Broyden mixing:
rms(total) = 0.33683E+02 rms(broyden)= 0.33683E+02
rms(prec ) = 0.33752E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8017
2.1640 2.1640 2.1626 1.2341 1.2341 0.5874 0.5874 0.9377 0.9377 0.7787
0.7787 0.7825 0.5582 0.5582 0.4936 0.4936 0.4477 0.4134 0.4134 0.2941
0.2941 0.3454 0.3454 0.2341
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 27218.45500475
-Hartree energ DENC = -38259.62700112
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 220.10006776
PAW double counting = 4309624.15756198 -4308962.84004070
entropy T*S EENTRO = 0.01786358
eigenvalues EBANDS = -2228.72764694
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 409.74143321 eV
energy without entropy = 409.72356963 energy(sigma->0) = 409.73547868
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 3744
total energy-change (2. order) :-0.2691286E+00 (-0.2518180E+00)
number of electron 298.9999714 magnetization 0.1142349
augmentation part -5.0792336 magnetization 0.0489351
Broyden mixing:
rms(total) = 0.32927E+02 rms(broyden)= 0.32927E+02
rms(prec ) = 0.32995E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8710
2.5991 2.5991 2.3248 1.4930 1.4930 0.9339 0.9339 0.5874 0.5874 0.9782
0.9038 0.9038 0.5628 0.5628 0.5484 0.5484 0.4400 0.4400 0.4170 0.4170
0.2940 0.2940 0.3391 0.3391 0.2341
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 27218.45500475
-Hartree energ DENC = -38267.42668636
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 220.24171669
PAW double counting = 4212043.11472457 -4211382.36574286
entropy T*S EENTRO = 0.01447371
eigenvalues EBANDS = -2220.76680977
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 409.47230462 eV
energy without entropy = 409.45783091 energy(sigma->0) = 409.46748005
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 4068
total energy-change (2. order) :-0.9989676E+03 (-0.9674503E+03)
number of electron 298.9999716 magnetization 0.1149932
augmentation part -5.7427907 magnetization 0.2245392
Broyden mixing:
rms(total) = 0.27083E+02 rms(broyden)= 0.27050E+02
rms(prec ) = 0.27191E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8385
2.6034 2.6034 2.3312 1.4909 1.4909 0.9350 0.9350 0.5874 0.5874 0.9815
0.9050 0.9050 0.5629 0.5629 0.5502 0.5502 0.4409 0.4409 0.4172 0.4172
0.2940 0.2940 0.3391 0.3391 0.2341 0.0029
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 27218.45500475
-Hartree energ DENC = -38144.60666479
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 219.97097151
PAW double counting = 4230865.32287618 -4230204.20848554
entropy T*S EENTRO = 0.00858850
eigenvalues EBANDS = -3342.64321483
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -589.49530033 eV
energy without entropy = -589.50388883 energy(sigma->0) = -589.49816316
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 3753
total energy-change (2. order) : 0.1013731E+04 (-0.4119522E+03)
number of electron 298.9999717 magnetization 0.1413152
augmentation part -5.7563881 magnetization -1.9138751
Broyden mixing:
rms(total) = 0.24815E+02 rms(broyden)= 0.24792E+02
rms(prec ) = 0.24850E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8121
2.6321 2.6321 2.3184 1.4297 1.4297 0.9165 0.9165 0.5874 0.5874 1.0803
0.9271 0.9271 0.5626 0.5626 0.5523 0.5523 0.4266 0.4266 0.4312 0.4312
0.2940 0.2940 0.3411 0.3411 0.2341 0.0082 0.0834
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 27218.45500475
-Hartree energ DENC = -38143.25388851
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 224.26332537
PAW double counting = 4228658.74330058 -4227997.62659287
entropy T*S EENTRO = -0.01587939
eigenvalues EBANDS = -2334.53513886
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 424.23575497 eV
energy without entropy = 424.25163436 energy(sigma->0) = 424.24104810
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 3636
total energy-change (2. order) :-0.4991909E+01 (-0.2703553E+01)
number of electron 298.9999714 magnetization 0.1397088
augmentation part -5.7239498 magnetization -0.8656583
Broyden mixing:
rms(total) = 0.26028E+02 rms(broyden)= 0.26027E+02
rms(prec ) = 0.26079E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7856
2.6396 2.6396 2.3228 1.4338 1.4338 1.0746 0.9168 0.9168 0.5874 0.5874
0.9298 0.9298 0.5626 0.5626 0.5554 0.5554 0.4276 0.4276 0.4306 0.4306
0.3410 0.3410 0.2940 0.2940 0.2341 0.0607 0.0607 0.0078
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 27218.45500475
-Hartree energ DENC = -38149.99504774
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 220.47874194
PAW double counting = 4228441.31224530 -4227780.18433713
entropy T*S EENTRO = 0.00756979
eigenvalues EBANDS = -2329.03595503
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 419.24384577 eV
energy without entropy = 419.23627599 energy(sigma->0) = 419.24132251
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 3609
total energy-change (2. order) :-0.2514765E+01 (-0.1179854E+01)
number of electron 298.9999714 magnetization 0.1314357
augmentation part -5.7344393 magnetization -0.1580742
Broyden mixing:
rms(total) = 0.26017E+02 rms(broyden)= 0.26017E+02
rms(prec ) = 0.26068E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7636
2.6289 2.6289 2.3163 1.4113 1.4113 1.0899 0.9166 0.9166 0.9457 0.9457
0.5874 0.5874 0.5625 0.5625 0.5546 0.5546 0.4343 0.4343 0.4184 0.4184
0.3419 0.3419 0.2940 0.2940 0.2341 0.0909 0.0909 0.0079 0.1231
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 27218.45500475
-Hartree energ DENC = -38146.34884682
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 219.42097951
PAW double counting = 4231441.98164522 -4230780.85465847
entropy T*S EENTRO = 0.01075350
eigenvalues EBANDS = -2334.14142052
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 416.72908107 eV
energy without entropy = 416.71832757 energy(sigma->0) = 416.72549657
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 3861
total energy-change (2. order) :-0.3216400E+00 (-0.2106409E+00)
number of electron 298.9999715 magnetization 0.1286446
augmentation part -5.7091667 magnetization 0.1311439
Broyden mixing:
rms(total) = 0.26116E+02 rms(broyden)= 0.26116E+02
rms(prec ) = 0.26169E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7431
2.6321 2.6321 2.3256 1.4198 1.4198 1.0840 0.9144 0.9144 0.9443 0.9443
0.5874 0.5874 0.5625 0.5625 0.5550 0.5550 0.4340 0.4340 0.4184 0.4184
0.3420 0.3420 0.2940 0.2940 0.2341 0.0704 0.1121 0.1121 0.0079 0.1395
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 27218.45500475
-Hartree energ DENC = -38146.00228411
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 219.39183537
PAW double counting = 4231324.24502075 -4230663.04694825
entropy T*S EENTRO = 0.00582085
eigenvalues EBANDS = -2334.84663216
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 416.40744109 eV
energy without entropy = 416.40162024 energy(sigma->0) = 416.40550080
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 3753
total energy-change (2. order) : 0.5325188E-01 (-0.1806158E-01)
number of electron 298.9999715 magnetization 0.1293546
augmentation part -5.7077116 magnetization 0.1422267
Broyden mixing:
rms(total) = 0.26138E+02 rms(broyden)= 0.26138E+02
rms(prec ) = 0.26191E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7305
2.6360 2.6360 2.3316 1.4316 1.4316 1.0692 0.9125 0.9125 0.9441 0.9441
0.5874 0.5874 0.5625 0.5625 0.5556 0.5556 0.4336 0.4336 0.4195 0.4195
0.3416 0.3416 0.2940 0.2940 0.2341 0.1597 0.1610 0.1610 0.0079 0.1430
0.1430
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 27218.45500475
-Hartree energ DENC = -38146.72543389
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 219.41067553
PAW double counting = 4230522.53180839 -4229861.33235421
entropy T*S EENTRO = 0.00592977
eigenvalues EBANDS = -2334.09056126
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 416.46069297 eV
energy without entropy = 416.45476320 energy(sigma->0) = 416.45871638
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 3600
total energy-change (2. order) :-0.1799631E+01 (-0.8491898E+00)
number of electron 298.9999719 magnetization 0.1273485
augmentation part -5.7379107 magnetization 0.3278188
Broyden mixing:
rms(total) = 0.26343E+02 rms(broyden)= 0.26343E+02
rms(prec ) = 0.26396E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7104
2.6318 2.6318 2.3286 1.4305 1.4305 1.0675 0.9078 0.9078 0.9427 0.9427
0.5874 0.5874 0.5624 0.5624 0.5514 0.5514 0.4341 0.4341 0.4174 0.4174
0.3421 0.3421 0.2940 0.2940 0.2341 0.1752 0.1684 0.1684 0.1257 0.1257
0.0079 0.1283
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 27218.45500475
-Hartree energ DENC = -38143.03142885
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 219.42269912
PAW double counting = 4230245.22574500 -4229583.97943462
entropy T*S EENTRO = 0.00417634
eigenvalues EBANDS = -2339.64132370
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 414.66106192 eV
energy without entropy = 414.65688558 energy(sigma->0) = 414.65966980
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 3195
total energy-change (2. order) : 0.2433091E+01 (-0.8493474E+01)
number of electron 298.9999715 magnetization 0.1278749
augmentation part -5.6960728 magnetization 0.0830603
Broyden mixing:
rms(total) = 0.26025E+02 rms(broyden)= 0.26025E+02
rms(prec ) = 0.26078E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6938
2.6290 2.6290 2.3305 1.4356 1.4356 1.0526 0.9100 0.9100 0.9413 0.9413
0.5874 0.5874 0.5624 0.5624 0.5523 0.5523 0.4332 0.4332 0.4189 0.4189
0.3419 0.3419 0.2940 0.2940 0.1685 0.1685 0.2341 0.1692 0.1692 0.0079
0.1537 0.1537 0.0751
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 27218.45500475
-Hartree energ DENC = -38143.08322057
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 219.38209567
PAW double counting = 4233958.85709886 -4233297.63873895
entropy T*S EENTRO = 0.00506163
eigenvalues EBANDS = -2337.08877195
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 417.09415334 eV
energy without entropy = 417.08909171 energy(sigma->0) = 417.09246613
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 3852
total energy-change (2. order) :-0.2862359E+02 (-0.1853770E+02)
number of electron 298.9999723 magnetization 0.1248566
augmentation part -5.4480790 magnetization 0.1147507
Broyden mixing:
rms(total) = 0.25878E+02 rms(broyden)= 0.25877E+02
rms(prec ) = 0.25953E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6725
2.6294 2.6294 2.3276 1.4403 1.4403 1.0469 0.9087 0.9087 0.9382 0.9382
0.5874 0.5874 0.5624 0.5624 0.5508 0.5508 0.4328 0.4328 0.4182 0.4182
0.3421 0.3421 0.2940 0.2940 0.2341 0.1634 0.1634 0.1675 0.1675 0.1481
0.1481 0.0035 0.0079 0.0790
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 27218.45500475
-Hartree energ DENC = -38142.83925282
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 219.35165786
PAW double counting = 4234217.72108966 -4233556.47935245
entropy T*S EENTRO = 0.00512097
eigenvalues EBANDS = -2365.94932968
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 388.47056217 eV
energy without entropy = 388.46544121 energy(sigma->0) = 388.46885518
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 3231
total energy-change (2. order) : 0.3137521E+02 (-0.1118667E+03)
number of electron 298.9999714 magnetization 0.1258855
augmentation part -5.6469112 magnetization 0.0412462
Broyden mixing:
rms(total) = 0.25720E+02 rms(broyden)= 0.25719E+02
rms(prec ) = 0.25773E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6544
2.6287 2.6287 2.3258 1.4392 1.4392 1.0492 0.9086 0.9086 0.9377 0.9377
0.5874 0.5874 0.5624 0.5624 0.5512 0.5512 0.4331 0.4331 0.4181 0.4181
0.3421 0.3421 0.2940 0.2940 0.2341 0.1757 0.1757 0.1693 0.1693 0.1526
0.1526 0.0062 0.0062 0.0079 0.0755
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 27218.45500475
-Hartree energ DENC = -38144.02539652
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 220.76002367
PAW double counting = 4234750.82484621 -4234089.67809034
entropy T*S EENTRO = 0.00445306
eigenvalues EBANDS = -2334.70069200
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 419.84577272 eV
energy without entropy = 419.84131967 energy(sigma->0) = 419.84428837
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 3177
total energy-change (2. order) :-0.2666453E+01 (-0.7175138E+00)
number of electron 298.9999714 magnetization 0.1254731
augmentation part -5.6798516 magnetization 0.0979923
Broyden mixing:
rms(total) = 0.25967E+02 rms(broyden)= 0.25967E+02
rms(prec ) = 0.26020E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6418
2.6345 2.6345 2.3154 1.4251 1.4251 1.0633 0.9033 0.9033 0.9379 0.9379
0.5874 0.5874 0.5623 0.5623 0.5486 0.5486 0.4335 0.4335 0.4155 0.4155
0.3423 0.3423 0.2940 0.2940 0.2361 0.2393 0.2393 0.2341 0.1516 0.1516
0.0250 0.0373 0.0373 0.0079 0.0252 0.1742
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 27218.45500475
-Hartree energ DENC = -38144.04623719
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 219.47363010
PAW double counting = 4234290.07825360 -4233628.91984537
entropy T*S EENTRO = 0.00506047
eigenvalues EBANDS = -2336.07217074
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 417.17931951 eV
energy without entropy = 417.17425905 energy(sigma->0) = 417.17763269
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 3447
total energy-change (2. order) : 0.1307232E+01 (-0.2485692E+00)
number of electron 298.9999716 magnetization 0.1290312
augmentation part -5.7390518 magnetization 0.0972380
Broyden mixing:
rms(total) = 0.25666E+02 rms(broyden)= 0.25666E+02
rms(prec ) = 0.25718E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6413
2.6419 2.6419 2.3099 1.4193 1.4193 1.0550 0.9007 0.9007 0.9351 0.9351
0.5874 0.5874 0.5623 0.5623 0.5469 0.5469 0.3298 0.3784 0.3784 0.4324
0.4324 0.4158 0.4158 0.3419 0.3419 0.2940 0.2940 0.2341 0.1763 0.1763
0.2005 0.2005 0.0244 0.0498 0.0250 0.0250 0.0079
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 27218.45500475
-Hartree energ DENC = -38144.19746998
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 219.34404628
PAW double counting = 4235840.86410707 -4235179.82783739
entropy T*S EENTRO = 0.00178550
eigenvalues EBANDS = -2334.35870885
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 418.48655126 eV
energy without entropy = 418.48476576 energy(sigma->0) = 418.48595610
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 3681
total energy-change (2. order) : 0.4563138E+00 (-0.8880307E-02)
number of electron 298.9999716 magnetization 0.1267028
augmentation part -5.7536394 magnetization 0.0601985
Broyden mixing:
rms(total) = 0.25465E+02 rms(broyden)= 0.25465E+02
rms(prec ) = 0.25517E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6245
2.6420 2.6420 2.3099 1.4194 1.4194 1.0550 0.9007 0.9007 0.9351 0.9351
0.5874 0.5874 0.5623 0.5623 0.5469 0.5469 0.3294 0.3783 0.3783 0.4324
0.4324 0.4159 0.4159 0.3419 0.3419 0.2940 0.2940 0.2341 0.1764 0.1764
0.2011 0.2011 0.0498 0.0244 0.0250 0.0250 0.0032 0.0079
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 27218.45500475
-Hartree energ DENC = -38141.87213953
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 219.28306328
PAW double counting = 4240925.20130569 -4240264.23989735
entropy T*S EENTRO = -0.00026540
eigenvalues EBANDS = -2336.08983030
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 418.94286504 eV
energy without entropy = 418.94313044 energy(sigma->0) = 418.94295351
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 3501
total energy-change (2. order) : 0.3050673E-01 (-0.1455323E-02)
number of electron 298.9999716 magnetization 0.1359565
augmentation part -5.7550097 magnetization 0.0872756
Broyden mixing:
rms(total) = 0.25449E+02 rms(broyden)= 0.25449E+02
rms(prec ) = 0.25501E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6478
2.6403 2.6403 2.2928 1.3831 1.3831 1.0571 0.9098 0.9098 0.9471 0.9471
0.5874 0.5874 0.6235 0.6235 0.5623 0.5623 0.4157 0.5489 0.5489 0.4204
0.4204 0.4247 0.4247 0.4240 0.4240 0.3404 0.3404 0.2940 0.2940 0.2341
0.2745 0.2745 0.1854 0.1854 0.0245 0.0252 0.0252 0.0079 0.0488
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 27218.45500475
-Hartree energ DENC = -38142.75978277
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 219.32220915
PAW double counting = 4237553.58539409 -4236892.59931774
entropy T*S EENTRO = 0.00110827
eigenvalues EBANDS = -2335.23686788
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 418.97337177 eV
energy without entropy = 418.97226350 energy(sigma->0) = 418.97300235
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 5139
total energy-change (2. order) :-0.2166354E+03 (-0.2076274E+03)
number of electron 298.9999697 magnetization 0.1372162
augmentation part -5.9180040 magnetization -1.2753244
Broyden mixing:
rms(total) = 0.27067E+02 rms(broyden)= 0.27023E+02
rms(prec ) = 0.27155E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6318
2.6391 2.6391 2.2918 1.3811 1.3811 1.0604 0.9112 0.9112 0.9462 0.9462
0.5874 0.5874 0.6281 0.6281 0.5623 0.5623 0.4163 0.5488 0.5488 0.4202
0.4202 0.4246 0.4246 0.4241 0.4241 0.3404 0.3404 0.2940 0.2940 0.2341
0.2744 0.2744 0.1854 0.1854 0.0245 0.0488 0.0252 0.0252 0.0017 0.0079
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 27218.45500475
-Hartree energ DENC = -38144.14088865
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 219.12006954
PAW double counting = 4249657.99750021 -4248994.66140152
entropy T*S EENTRO = -0.02372202
eigenvalues EBANDS = -2552.61425091
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 202.33793529 eV
energy without entropy = 202.36165731 energy(sigma->0) = 202.34584263
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
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| EEEEEEE RRRRRR RRRRRR OOOOOOO RRRRRR ### ### ### |
| E R R R R O O R R ### ### ### |
| E R R R R O O R R ### ### ### |
| EEEEE RRRRRR RRRRRR O O RRRRRR # # # |
| E R R R R O O R R |
| E R R R R O O R R ### ### ### |
| EEEEEEE R R R R OOOOOOO R R ### ### ### |
| |
| Error EDDDAV: Call to ZHEGV failed. Returncode = 8 1 9 |
| |
| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
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