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 17:53:50
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 0.007 0.430 0.093- 74 1.51 18 2.01 22 2.37
2 0.827 0.758 0.454- 44 0.76 4 1.03 58 2.49 57 2.52
3 0.239 0.559 0.174- 64 0.59 46 1.40 62 1.45 47 2.13 75 2.20
4 0.823 0.791 0.398- 2 1.03 44 1.73 58 1.79 43 1.82
5 0.007 0.239 0.431- 49 2.07 25 2.29 6 2.29 16 2.33
6 0.257 0.239 0.316- 50 1.94 24 2.29 5 2.29 8 2.33
7 0.007 0.312 0.062- 8 2.34 27 2.34 18 2.37
8 0.257 0.312 0.186- 6 2.33 7 2.34 26 2.34 10 2.37
9 0.007 0.388 0.435- 10 2.34 29 2.34 16 2.37
10 0.257 0.388 0.312- 9 2.34 28 2.34 8 2.37
11 0.878 0.568 0.551- 42 1.92 23 1.97
12 0.881 0.613 0.087- 45 1.44 47 1.75
13 0.053 0.408 0.747- 19 1.79 18 2.13 38 2.42 14 2.64
14 0.096 0.504 0.838- 31 2.01 13 2.64
15 0.257 0.239 0.816- 34 2.29 17 2.33
16 0.007 0.312 0.562- 5 2.33 17 2.34 36 2.34 9 2.37
17 0.257 0.312 0.686- 15 2.33 16 2.34 19 2.37
18 0.007 0.388 0.935- 1 2.01 13 2.13 19 2.34 38 2.34 7 2.37
19 0.257 0.388 0.812- 13 1.79 30 2.11 18 2.34 37 2.34 17 2.37
20 0.524 0.461 0.059- 63 0.58 48 1.90 37 2.28 22 2.31 31 2.53
21 0.038 0.022 0.789-
22 0.752 0.457 0.199- 67 0.98 74 1.55 48 2.07 29 2.13 20 2.31 1 2.37
23 0.634 0.591 0.541- 11 1.97 42 2.15 40 2.30
24 0.507 0.239 0.431- 6 2.29 25 2.29
25 0.757 0.239 0.316- 5 2.29 24 2.29 27 2.33
26 0.507 0.312 0.062- 34 2.33 27 2.34 8 2.34 37 2.37
27 0.757 0.312 0.186- 25 2.33 7 2.34 26 2.34 29 2.37
28 0.507 0.388 0.435- 10 2.34 29 2.34
29 0.757 0.388 0.312- 22 2.13 9 2.34 28 2.34 27 2.37
30 0.400 0.455 0.750- 41 1.45 19 2.11 39 2.14 32 2.44 31 2.57
31 0.321 0.516 0.928- 14 2.01 20 2.53 30 2.57
32 0.710 0.433 0.760- 38 1.32 30 2.44
33 0.678 0.551 0.888- 45 2.05
34 0.507 0.239 0.931- 53 1.90 35 2.29 15 2.29 26 2.33
35 0.757 0.239 0.816- 54 2.16 34 2.29 36 2.33
36 0.757 0.312 0.686- 35 2.33 16 2.34 38 2.37
37 0.507 0.388 0.935- 65 0.61 20 2.28 38 2.34 19 2.34 26 2.37
38 0.757 0.388 0.812- 32 1.32 18 2.34 37 2.34 36 2.37 13 2.42
39 0.321 0.516 0.625- 41 2.11 30 2.14 40 2.53
40 0.408 0.610 0.673- 59 1.75 23 2.30 39 2.53
41 0.503 0.502 0.768- 30 1.45 39 2.11
42 0.776 0.556 0.391- 11 1.92 23 2.15
43 0.819 0.860 0.446- 58 1.71 4 1.82
44 0.847 0.747 0.518- 2 0.76 4 1.73 57 1.81
45 0.850 0.563 0.030- 12 1.44 47 1.47 33 2.05
46 0.421 0.556 0.163- 3 1.40
47 0.968 0.553 0.134- 62 0.67 45 1.47 12 1.75 3 2.13
48 0.670 0.520 0.090- 20 1.90 22 2.07
49 0.950 0.185 0.568- 5 2.07
50 0.232 0.164 0.280- 6 1.94
51 0.164 0.157 0.962-
52 0.512 0.168 0.257- 71 1.20
53 0.573 0.202 0.077- 34 1.90
54 0.635 0.162 0.819- 73 0.99 35 2.16
55 0.065 0.722 0.754- 57 2.35
56 0.479 0.820 0.006-
57 0.794 0.710 0.657- 44 1.81 55 2.35 2 2.52
58 0.633 0.831 0.389- 43 1.71 4 1.79 2 2.49
59 0.308 0.615 0.529- 40 1.75
60 0.270 0.637 0.966-
61 0.350 0.763 0.716-
62 0.054 0.555 0.145- 47 0.67 3 1.45
63 0.496 0.464 0.010- 20 0.58
64 0.187 0.548 0.143- 3 0.59
65 0.586 0.386 0.929- 37 0.61
66 0.498 0.610 0.172- 75 1.12
67 0.838 0.454 0.265- 22 0.98
68 0.837 0.165 0.445-
69 0.146 0.117 0.329-
70 0.036 0.197 0.872-
71 0.390 0.188 0.205- 52 1.20
72 0.360 0.169 0.035-
73 0.729 0.165 0.757- 54 0.99
74 0.952 0.454 0.216- 1 1.51 22 1.55
75 0.398 0.625 0.106- 66 1.12 3 2.20
-----------------------------------------------------------------------------
| |
| 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)
0.007476550 0.430274600 0.093319700
0.826787330 0.757686800 0.454493800
0.238669750 0.558936510 0.173768570
0.823167600 0.790632530 0.398053000
0.007257650 0.239069350 0.431134110
0.257257650 0.239069350 0.316148710
0.007257650 0.311986710 0.061751250
0.257257650 0.311986710 0.185531570
0.007257650 0.388490840 0.435363700
0.257257650 0.388490840 0.311919120
0.878440540 0.567919680 0.550661220
0.880581090 0.613150530 0.087306870
0.052555530 0.407970120 0.746603750
0.095591360 0.503713930 0.838424660
0.257257650 0.239069350 0.816148710
0.007257650 0.311986710 0.561751250
0.257257650 0.311986710 0.685531570
0.007257650 0.388490840 0.935363700
0.257257650 0.388490840 0.811919120
0.523592620 0.460856090 0.059483740
0.038458120 0.021847870 0.788630300
0.751612500 0.457138030 0.198538970
0.633730310 0.590911500 0.541112340
0.507257650 0.239069350 0.431134110
0.757257650 0.239069350 0.316148710
0.507257650 0.311986710 0.061751250
0.757257650 0.311986710 0.185531570
0.507257650 0.388490840 0.435363700
0.757257650 0.388490840 0.311919120
0.399754500 0.454535700 0.749541140
0.320683340 0.516392010 0.928420130
0.709767690 0.433249500 0.760231610
0.678167660 0.550531910 0.887926020
0.507257650 0.239069350 0.931134110
0.757257650 0.239069350 0.816148710
0.757257650 0.311986710 0.685531570
0.507257650 0.388490840 0.935363700
0.757257650 0.388490840 0.811919120
0.320643770 0.515699040 0.625207580
0.407571740 0.610005000 0.672868410
0.503103210 0.501662090 0.767584170
0.776081420 0.555928150 0.391047540
0.818797980 0.859673190 0.445625330
0.846965110 0.746570670 0.518482000
0.849923810 0.562796600 0.029948740
0.420631740 0.556009870 0.162676160
0.967793190 0.552608470 0.134197010
0.670492860 0.519656790 0.089703270
0.949811140 0.184880870 0.567847030
0.231980740 0.164303210 0.280470060
0.164202000 0.157407320 0.961544800
0.511676310 0.168404250 0.256574000
0.572755010 0.202108720 0.076889980
0.634900700 0.162457630 0.819047530
0.064519160 0.721774840 0.754360030
0.479038260 0.820218810 0.006409860
0.793526150 0.710465430 0.657362220
0.633305260 0.831393870 0.388684820
0.307555230 0.614579430 0.528583400
0.270358080 0.636892030 0.965793390
0.350148960 0.762614570 0.715851690
0.054008880 0.555465920 0.144615020
0.496014400 0.464055810 0.010231430
0.186801520 0.547609310 0.143255760
0.585574180 0.386176630 0.928783340
0.498232780 0.609952190 0.171834840
0.837926710 0.454045270 0.264554660
0.837060310 0.164921040 0.445145550
0.145939240 0.116541110 0.328529310
0.035530770 0.197255770 0.871964940
0.389981570 0.188204100 0.204578940
0.359583120 0.169369350 0.035136580
0.729236400 0.165094160 0.756762390
0.951815390 0.453651140 0.215736490
0.397589860 0.625314570 0.105935600
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)
0.00747655 0.43027460 0.09331970
0.82678733 0.75768680 0.45449380
0.23866975 0.55893651 0.17376857
0.82316760 0.79063253 0.39805300
0.00725765 0.23906935 0.43113411
0.25725765 0.23906935 0.31614871
0.00725765 0.31198671 0.06175125
0.25725765 0.31198671 0.18553157
0.00725765 0.38849084 0.43536370
0.25725765 0.38849084 0.31191912
0.87844054 0.56791968 0.55066122
0.88058109 0.61315053 0.08730687
0.05255553 0.40797012 0.74660375
0.09559136 0.50371393 0.83842466
0.25725765 0.23906935 0.81614871
0.00725765 0.31198671 0.56175125
0.25725765 0.31198671 0.68553157
0.00725765 0.38849084 0.93536370
0.25725765 0.38849084 0.81191912
0.52359262 0.46085609 0.05948374
0.03845812 0.02184787 0.78863030
0.75161250 0.45713803 0.19853897
0.63373031 0.59091150 0.54111234
0.50725765 0.23906935 0.43113411
0.75725765 0.23906935 0.31614871
0.50725765 0.31198671 0.06175125
0.75725765 0.31198671 0.18553157
0.50725765 0.38849084 0.43536370
0.75725765 0.38849084 0.31191912
0.39975450 0.45453570 0.74954114
0.32068334 0.51639201 0.92842013
0.70976769 0.43324950 0.76023161
0.67816766 0.55053191 0.88792602
0.50725765 0.23906935 0.93113411
0.75725765 0.23906935 0.81614871
0.75725765 0.31198671 0.68553157
0.50725765 0.38849084 0.93536370
0.75725765 0.38849084 0.81191912
0.32064377 0.51569904 0.62520758
0.40757174 0.61000500 0.67286841
0.50310321 0.50166209 0.76758417
0.77608142 0.55592815 0.39104754
0.81879798 0.85967319 0.44562533
0.84696511 0.74657067 0.51848200
0.84992381 0.56279660 0.02994874
0.42063174 0.55600987 0.16267616
0.96779319 0.55260847 0.13419701
0.67049286 0.51965679 0.08970327
0.94981114 0.18488087 0.56784703
0.23198074 0.16430321 0.28047006
0.16420200 0.15740732 0.96154480
0.51167631 0.16840425 0.25657400
0.57275501 0.20210872 0.07688998
0.63490070 0.16245763 0.81904753
0.06451916 0.72177484 0.75436003
0.47903826 0.82021881 0.00640986
0.79352615 0.71046543 0.65736222
0.63330526 0.83139387 0.38868482
0.30755523 0.61457943 0.52858340
0.27035808 0.63689203 0.96579339
0.35014896 0.76261457 0.71585169
0.05400888 0.55546592 0.14461502
0.49601440 0.46405581 0.01023143
0.18680152 0.54760931 0.14325576
0.58557418 0.38617663 0.92878334
0.49823278 0.60995219 0.17183484
0.83792671 0.45404527 0.26455466
0.83706031 0.16492104 0.44514555
0.14593924 0.11654111 0.32852931
0.03553077 0.19725577 0.87196494
0.38998157 0.18820410 0.20457894
0.35958312 0.16936935 0.03513658
0.72923640 0.16509416 0.75676239
0.95181539 0.45365114 0.21573649
0.39758986 0.62531457 0.10593560
position of ions in cartesian coordinates (Angst):
0.05729355 10.89722057 1.01132985
6.33575399 19.18932743 4.92546748
1.82895016 14.15573784 1.88317517
6.30801564 20.02371758 4.31380385
0.05561610 6.05471817 4.67231244
1.97139110 6.05471817 3.42618577
0.05561610 7.90143781 0.66921435
1.97139110 7.90143781 2.01065386
0.05561610 9.83899671 4.71814961
1.97139110 9.83899671 3.38034860
6.73157770 14.38324740 5.96765881
6.74798095 15.52877295 0.94616725
0.40273828 10.33233285 8.09113896
0.73252615 12.75715973 9.08622603
1.97139110 6.05471817 8.84481577
0.05561610 7.90143781 6.08784435
1.97139110 7.90143781 7.42928386
0.05561610 9.83899671 10.13677961
1.97139110 9.83899671 8.79897860
4.01234261 11.67173351 0.64464076
0.29470842 0.55332353 8.54659160
5.75968175 11.57756918 2.15161844
4.85633874 14.96554283 5.86417512
3.88716610 6.05471817 4.67231244
5.80294110 6.05471817 3.42618577
3.88716610 7.90143781 0.66921435
5.80294110 7.90143781 2.01065386
3.88716610 9.83899671 4.71814961
5.80294110 9.83899671 3.38034860
3.06335871 11.51166205 8.12297221
2.45742850 13.07824732 10.06153034
5.43902079 10.97256349 8.23882762
5.19686660 13.94288126 9.62268514
3.88716610 6.05471817 10.09094244
5.80294110 6.05471817 8.84481577
5.80294110 7.90143781 7.42928386
3.88716610 9.83899671 10.13677961
5.80294110 9.83899671 8.79897860
2.45712527 13.06069703 6.77553710
3.12326300 15.44910863 7.29204990
3.85533021 12.70519442 8.31850922
5.94718953 14.07954751 4.23788386
6.27453080 21.77225514 4.82935756
6.49037833 18.90779810 5.61892424
6.51305115 14.25349925 0.32456228
3.22334309 14.08161717 1.76296384
7.41629599 13.99547263 1.45432789
5.13805384 13.16093179 0.97213766
7.27849775 4.68232989 6.15390590
1.77769161 4.16117596 3.03952696
1.25829635 3.98652927 10.42051100
3.92102673 4.26503972 2.78055915
4.38907892 5.11864586 0.83327670
4.86530755 4.11443443 8.87623103
0.49441677 18.27981395 8.17519578
3.67091809 20.77302563 0.06946532
6.08087024 17.99338957 7.12400529
4.85308154 21.05604743 4.21227845
2.35682648 15.56496156 5.72839574
2.07178100 16.13005493 10.46655407
2.68322650 19.31412912 7.75787089
0.41387545 14.06784098 1.56723057
3.80100795 11.75277026 0.11088067
1.43147873 13.86886291 1.55249992
4.48731350 9.78038657 10.06546654
3.81800762 15.44777115 1.86221884
6.42111617 11.49924132 2.86704763
6.41447686 4.17682324 4.82415806
1.11834699 2.95154346 3.56035755
0.27227584 4.99573908 9.44971077
2.98846777 4.76649468 2.21707516
2.75552141 4.28948203 0.38078425
5.58821146 4.18120771 8.20123078
7.29385652 11.48925950 2.33799243
3.04677086 15.83684186 1.14805164
--------------------------------------------------------------------------------------------------------
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 477777. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 8409. 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 2356
Maximum index for augmentation-charges 1515 (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 : 3123
total energy-change (2. order) : 0.2144323E+04 (-0.1016061E+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 = 13503.90266018
-Hartree energ DENC = -24601.92132579
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 167.38650456
PAW double counting = 10239.95902789 -9563.30171726
entropy T*S EENTRO = 0.00542242
eigenvalues EBANDS = -399.91308828
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2144.32310762 eV
energy without entropy = 2144.31768520 energy(sigma->0) = 2144.32130015
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 4140
total energy-change (2. order) :-0.1900644E+04 (-0.1821844E+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 = 13503.90266018
-Hartree energ DENC = -24601.92132579
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 167.38650456
PAW double counting = 10239.95902789 -9563.30171726
entropy T*S EENTRO = -0.00294666
eigenvalues EBANDS = -2300.54869396
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 243.67913286 eV
energy without entropy = 243.68207952 energy(sigma->0) = 243.68011508
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 4194
total energy-change (2. order) :-0.3291110E+03 (-0.3151114E+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 = 13503.90266018
-Hartree energ DENC = -24601.92132579
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 167.38650456
PAW double counting = 10239.95902789 -9563.30171726
entropy T*S EENTRO = 0.01631712
eigenvalues EBANDS = -2629.67893093
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -85.43184033 eV
energy without entropy = -85.44815745 energy(sigma->0) = -85.43727937
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 4302
total energy-change (2. order) :-0.1883456E+02 (-0.1830812E+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 = 13503.90266018
-Hartree energ DENC = -24601.92132579
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 167.38650456
PAW double counting = 10239.95902789 -9563.30171726
entropy T*S EENTRO = 0.01089342
eigenvalues EBANDS = -2648.50807217
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.26640527 eV
energy without entropy = -104.27729869 energy(sigma->0) = -104.27003641
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 4257
total energy-change (2. order) :-0.5983441E+00 (-0.5932631E+00)
number of electron 299.0000030 magnetization 0.4125833
augmentation part -3.7913734 magnetization 0.3182850
Broyden mixing:
rms(total) = 0.72885E+02 rms(broyden)= 0.72884E+02
rms(prec ) = 0.72916E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 13503.90266018
-Hartree energ DENC = -24601.92132579
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 167.38650456
PAW double counting = 10239.95902789 -9563.30171726
entropy T*S EENTRO = 0.01223932
eigenvalues EBANDS = -2649.10776221
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.86474941 eV
energy without entropy = -104.87698873 energy(sigma->0) = -104.86882918
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3654
total energy-change (2. order) : 0.6637483E+02 (-0.3093704E+02)
number of electron 299.0000029 magnetization 0.3764750
augmentation part -8.7662169 magnetization 0.3040165
Broyden mixing:
rms(total) = 0.11731E+02 rms(broyden)= 0.11729E+02
rms(prec ) = 0.11942E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1549
1.1549
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 13503.90266018
-Hartree energ DENC = -25188.16574321
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 196.02671836
PAW double counting = 444340.66159373 -443675.21019458
entropy T*S EENTRO = 0.05721779
eigenvalues EBANDS = -2013.96779084
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -38.48991468 eV
energy without entropy = -38.54713247 energy(sigma->0) = -38.50898727
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 4626
total energy-change (2. order) :-0.6422647E+02 (-0.6014632E+02)
number of electron 298.9999976 magnetization 0.3557971
augmentation part -3.9632497 magnetization 0.2732915
Broyden mixing:
rms(total) = 0.22620E+02 rms(broyden)= 0.22619E+02
rms(prec ) = 0.22913E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9584
1.4741 0.4427
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 13503.90266018
-Hartree energ DENC = -24735.38036231
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 184.62511051
PAW double counting = 597618.88651212 -596952.93628649
entropy T*S EENTRO = -0.00171965
eigenvalues EBANDS = -2520.01792389
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -102.71638565 eV
energy without entropy = -102.71466600 energy(sigma->0) = -102.71581244
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 4194
total energy-change (2. order) : 0.3662937E+02 (-0.2076127E+02)
number of electron 298.9999961 magnetization 0.3499035
augmentation part -4.4781236 magnetization 0.2547568
Broyden mixing:
rms(total) = 0.99380E+01 rms(broyden)= 0.99369E+01
rms(prec ) = 0.10355E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7375
1.1230 0.5447 0.5447
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 13503.90266018
-Hartree energ DENC = -24951.96903772
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 191.60412196
PAW double counting = 795313.36326546 -794649.71021725
entropy T*S EENTRO = 0.02589627
eigenvalues EBANDS = -2271.50933292
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -66.08702012 eV
energy without entropy = -66.11291640 energy(sigma->0) = -66.09565221
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 4221
total energy-change (2. order) : 0.2891810E+02 (-0.1416504E+02)
number of electron 299.0000000 magnetization 0.3409620
augmentation part -6.3314383 magnetization 0.2535372
Broyden mixing:
rms(total) = 0.16550E+02 rms(broyden)= 0.16549E+02
rms(prec ) = 0.16822E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6617
1.1244 0.6783 0.6783 0.1658
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 13503.90266018
-Hartree energ DENC = -25013.94496392
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 196.29576352
PAW double counting = 700067.43848739 -699404.42530603
entropy T*S EENTRO = 0.00895401
eigenvalues EBANDS = -2184.65014148
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -37.16892244 eV
energy without entropy = -37.17787645 energy(sigma->0) = -37.17190711
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3501
total energy-change (2. order) : 0.1228768E+02 (-0.5440592E+01)
number of electron 299.0000010 magnetization 0.3320646
augmentation part -6.1093468 magnetization 0.2614306
Broyden mixing:
rms(total) = 0.13258E+02 rms(broyden)= 0.13258E+02
rms(prec ) = 0.13320E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6377
1.1940 0.7018 0.7018 0.2955 0.2955
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 13503.90266018
-Hartree energ DENC = -25015.87777634
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 197.44527102
PAW double counting = 729238.96813473 -728576.28477827
entropy T*S EENTRO = 0.00772918
eigenvalues EBANDS = -2171.24810354
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -24.88123915 eV
energy without entropy = -24.88896833 energy(sigma->0) = -24.88381554
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 4095
total energy-change (2. order) :-0.3432493E+01 (-0.1858139E+01)
number of electron 298.9999994 magnetization 0.3158752
augmentation part -6.5048931 magnetization 0.2458291
Broyden mixing:
rms(total) = 0.89446E+01 rms(broyden)= 0.89440E+01
rms(prec ) = 0.92723E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6172
1.0275 0.7844 0.7844 0.4578 0.4578 0.1914
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 13503.90266018
-Hartree energ DENC = -25046.55689521
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 198.72140324
PAW double counting = 766344.93950387 -765682.71179920
entropy T*S EENTRO = 0.00087048
eigenvalues EBANDS = -2144.81509981
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -28.31373256 eV
energy without entropy = -28.31460304 energy(sigma->0) = -28.31402272
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 4599
total energy-change (2. order) : 0.4403676E+01 (-0.3154766E+01)
number of electron 299.0000002 magnetization 0.3076812
augmentation part -6.3214016 magnetization 0.2353769
Broyden mixing:
rms(total) = 0.35232E+01 rms(broyden)= 0.35211E+01
rms(prec ) = 0.39851E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6162
1.2182 1.2182 0.5549 0.4493 0.4493 0.2402 0.1830
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 13503.90266018
-Hartree energ DENC = -25118.88345397
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 200.32431677
PAW double counting = 779563.52539333 -778901.54639240
entropy T*S EENTRO = 0.02301863
eigenvalues EBANDS = -2069.46122254
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -23.91005611 eV
energy without entropy = -23.93307473 energy(sigma->0) = -23.91772898
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 4095
total energy-change (2. order) : 0.5817199E+01 (-0.6857801E+00)
number of electron 298.9999993 magnetization 0.2953930
augmentation part -6.7634248 magnetization 0.2714205
Broyden mixing:
rms(total) = 0.18528E+01 rms(broyden)= 0.18522E+01
rms(prec ) = 0.22167E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6085
1.3559 1.3559 0.5344 0.5344 0.4245 0.2076 0.2274 0.2274
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 13503.90266018
-Hartree energ DENC = -25179.42583447
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 200.32692506
PAW double counting = 765032.90278892 -764370.84876930
entropy T*S EENTRO = -0.09808424
eigenvalues EBANDS = -2003.05816765
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -18.09285760 eV
energy without entropy = -17.99477336 energy(sigma->0) = -18.06016285
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 4275
total energy-change (2. order) : 0.5843977E+00 (-0.3307574E+01)
number of electron 299.0000001 magnetization 0.2873387
augmentation part -6.8782547 magnetization 0.1837992
Broyden mixing:
rms(total) = 0.13107E+01 rms(broyden)= 0.13101E+01
rms(prec ) = 0.14908E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6076
1.3127 1.3127 0.7379 0.7379 0.3479 0.3479 0.2488 0.2488 0.1736
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 13503.90266018
-Hartree energ DENC = -25126.14515338
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 200.64673015
PAW double counting = 752018.73496424 -751356.60854331
entropy T*S EENTRO = -0.05675087
eigenvalues EBANDS = -2056.18799079
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -17.50845990 eV
energy without entropy = -17.45170902 energy(sigma->0) = -17.48954294
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3906
total energy-change (2. order) : 0.1422792E+01 (-0.5594454E+00)
number of electron 298.9999993 magnetization 0.2810567
augmentation part -6.7193190 magnetization 0.1691889
Broyden mixing:
rms(total) = 0.19263E+01 rms(broyden)= 0.19259E+01
rms(prec ) = 0.20370E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5870
1.3190 1.3190 0.7790 0.7790 0.3990 0.3990 0.2689 0.2689 0.1693 0.1693
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 13503.90266018
-Hartree energ DENC = -25137.85421239
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 200.27316564
PAW double counting = 747754.17587502 -747091.99501156
entropy T*S EENTRO = 0.08314552
eigenvalues EBANDS = -2042.87691425
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -16.08566795 eV
energy without entropy = -16.16881348 energy(sigma->0) = -16.11338313
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3564
total energy-change (2. order) : 0.8441649E+00 (-0.9771108E-01)
number of electron 298.9999995 magnetization 0.2658394
augmentation part -6.6135117 magnetization 0.2842424
Broyden mixing:
rms(total) = 0.11918E+01 rms(broyden)= 0.11917E+01
rms(prec ) = 0.14247E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5759
1.4446 1.0756 1.0756 0.6923 0.4534 0.4534 0.3456 0.2110 0.2110 0.2006
0.1714
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 13503.90266018
-Hartree energ DENC = -25141.50324883
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 200.34939930
PAW double counting = 744795.30172426 -744133.11957864
entropy T*S EENTRO = -0.28803591
eigenvalues EBANDS = -2038.09004736
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -15.24150310 eV
energy without entropy = -14.95346719 energy(sigma->0) = -15.14549113
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3744
total energy-change (2. order) :-0.6412944E+00 (-0.1208882E+01)
number of electron 298.9999992 magnetization 0.2468929
augmentation part -6.5293024 magnetization 0.1078738
Broyden mixing:
rms(total) = 0.19039E+01 rms(broyden)= 0.19036E+01
rms(prec ) = 0.19526E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6328
1.4627 1.4285 1.4285 0.6922 0.6922 0.3702 0.3702 0.3724 0.2018 0.2018
0.2042 0.1689
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 13503.90266018
-Hartree energ DENC = -25129.81384323
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 200.13006772
PAW double counting = 751591.42861369 -750929.16955495
entropy T*S EENTRO = -0.01208008
eigenvalues EBANDS = -2050.55428472
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -15.88279749 eV
energy without entropy = -15.87071741 energy(sigma->0) = -15.87877080
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 4419
total energy-change (2. order) : 0.6363608E+00 (-0.1296044E+00)
number of electron 298.9999998 magnetization 0.2216456
augmentation part -6.7892310 magnetization 0.2533545
Broyden mixing:
rms(total) = 0.78921E+00 rms(broyden)= 0.78854E+00
rms(prec ) = 0.87795E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6761
2.0621 1.4192 1.4192 0.8164 0.6581 0.6581 0.3593 0.3593 0.2757 0.1953
0.1953 0.2043 0.1675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 13503.90266018
-Hartree energ DENC = -25146.12270552
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 200.56544324
PAW double counting = 735141.61426487 -734479.30223977
entropy T*S EENTRO = 0.01523533
eigenvalues EBANDS = -2034.12471892
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -15.24643669 eV
energy without entropy = -15.26167202 energy(sigma->0) = -15.25151514
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 4338
total energy-change (2. order) :-0.5203998E-02 (-0.1306113E+00)
number of electron 298.9999987 magnetization 0.1981210
augmentation part -6.5834565 magnetization 0.4208788
Broyden mixing:
rms(total) = 0.10876E+01 rms(broyden)= 0.10867E+01
rms(prec ) = 0.11401E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6575
2.2348 1.3696 1.3696 0.7098 0.7098 0.6725 0.3940 0.3940 0.2957 0.2957
0.1951 0.1951 0.2013 0.1685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 13503.90266018
-Hartree energ DENC = -25148.88437453
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 200.72641765
PAW double counting = 732503.77071848 -731841.46010349
entropy T*S EENTRO = -0.04071379
eigenvalues EBANDS = -2031.47186907
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -15.25164069 eV
energy without entropy = -15.21092690 energy(sigma->0) = -15.23806943
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 4050
total energy-change (2. order) :-0.6445326E-01 (-0.4330913E+00)
number of electron 298.9999998 magnetization 0.1895459
augmentation part -6.8899679 magnetization 0.3327495
Broyden mixing:
rms(total) = 0.86722E+00 rms(broyden)= 0.86634E+00
rms(prec ) = 0.10212E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6171
2.2365 1.3613 1.3613 0.7039 0.7039 0.6761 0.3982 0.3982 0.3014 0.3014
0.1946 0.1946 0.2011 0.1685 0.0550
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 13503.90266018
-Hartree energ DENC = -25157.99803116
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 200.88562078
PAW double counting = 729342.78473020 -728680.45396586
entropy T*S EENTRO = -0.00730807
eigenvalues EBANDS = -2022.63542391
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -15.31609395 eV
energy without entropy = -15.30878588 energy(sigma->0) = -15.31365793
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3348
total energy-change (2. order) : 0.1536086E+00 (-0.8788871E-01)
number of electron 298.9999996 magnetization 0.1945646
augmentation part -6.7576212 magnetization -0.2723304
Broyden mixing:
rms(total) = 0.51599E+00 rms(broyden)= 0.51581E+00
rms(prec ) = 0.60300E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5819
2.2368 1.3602 1.3602 0.7033 0.7033 0.6772 0.3984 0.3984 0.3034 0.3034
0.1946 0.1946 0.2011 0.1685 0.0784 0.0285
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 13503.90266018
-Hartree energ DENC = -25155.13518980
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 200.91832743
PAW double counting = 726115.42344226 -725453.08780794
entropy T*S EENTRO = 0.05189235
eigenvalues EBANDS = -2025.44143369
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -15.16248533 eV
energy without entropy = -15.21437768 energy(sigma->0) = -15.17978278
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3429
total energy-change (2. order) :-0.6193550E-01 (-0.4981741E-02)
number of electron 298.9999996 magnetization 0.1870546
augmentation part -6.7536906 magnetization -0.3835586
Broyden mixing:
rms(total) = 0.51511E+00 rms(broyden)= 0.51507E+00
rms(prec ) = 0.60446E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5837
2.2259 1.3621 1.3621 0.7071 0.7071 0.6827 0.2796 0.4032 0.4032 0.2461
0.2461 0.2636 0.2636 0.2019 0.1685 0.1998 0.1998
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 13503.90266018
-Hartree energ DENC = -25154.99865992
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 200.92742352
PAW double counting = 726193.49454151 -725531.15876424
entropy T*S EENTRO = 0.05649505
eigenvalues EBANDS = -2025.65374081
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -15.22442082 eV
energy without entropy = -15.28091587 energy(sigma->0) = -15.24325251
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 3753
total energy-change (2. order) : 0.4569816E-01 (-0.1727855E-02)
number of electron 298.9999996 magnetization 0.1759622
augmentation part -6.7487059 magnetization -0.3761121
Broyden mixing:
rms(total) = 0.48250E+00 rms(broyden)= 0.48249E+00
rms(prec ) = 0.57050E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6096
2.3363 1.3549 1.3549 0.4957 0.6935 0.6935 0.4737 0.4737 0.5308 0.5308
0.3724 0.3724 0.3335 0.1968 0.1968 0.1683 0.1976 0.1976
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 13503.90266018
-Hartree energ DENC = -25154.69671505
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 200.92668345
PAW double counting = 725888.47898917 -725226.13892029
entropy T*S EENTRO = 0.04734356
eigenvalues EBANDS = -2025.90438757
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -15.17872266 eV
energy without entropy = -15.22606622 energy(sigma->0) = -15.19450385
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 3501
total energy-change (2. order) :-0.5357248E-01 (-0.2747269E-01)
number of electron 298.9999996 magnetization 0.2270157
augmentation part -6.7597733 magnetization -0.4215114
Broyden mixing:
rms(total) = 0.50216E+00 rms(broyden)= 0.50186E+00
rms(prec ) = 0.59143E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6218
2.3416 1.3053 1.3053 0.7133 0.7133 0.4650 0.6966 0.6966 0.6618 0.4745
0.4745 0.3521 0.3521 0.2985 0.1969 0.1969 0.1683 0.2012 0.2012
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 13503.90266018
-Hartree energ DENC = -25155.11889637
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 200.93622796
PAW double counting = 726239.11958575 -725576.78383640
entropy T*S EENTRO = 0.02625408
eigenvalues EBANDS = -2025.51991424
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -15.23229514 eV
energy without entropy = -15.25854923 energy(sigma->0) = -15.24104650
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 3771
total energy-change (2. order) :-0.1605521E+00 (-0.1686614E-01)
number of electron 298.9999995 magnetization 0.2271247
augmentation part -6.7881744 magnetization -0.7685882
Broyden mixing:
rms(total) = 0.46424E+00 rms(broyden)= 0.46415E+00
rms(prec ) = 0.61691E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6022
2.3550 1.2857 1.2857 0.6991 0.6991 0.6916 0.6916 0.6965 0.4591 0.4872
0.4872 0.3545 0.3545 0.3029 0.1969 0.1969 0.1683 0.2006 0.2006 0.2306
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 13503.90266018
-Hartree energ DENC = -25154.76188313
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 200.95233350
PAW double counting = 725635.52199703 -724973.18919366
entropy T*S EENTRO = 0.04269089
eigenvalues EBANDS = -2026.06707595
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -15.39284725 eV
energy without entropy = -15.43553814 energy(sigma->0) = -15.40707755
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 3402
total energy-change (2. order) :-0.9495532E-04 (-0.9893299E-03)
number of electron 298.9999995 magnetization 0.2265527
augmentation part -6.7890113 magnetization -0.7707476
Broyden mixing:
rms(total) = 0.45946E+00 rms(broyden)= 0.45945E+00
rms(prec ) = 0.61357E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5736
2.3550 1.2856 1.2856 0.6994 0.6994 0.6916 0.6916 0.6970 0.4590 0.4871
0.4871 0.3545 0.3545 0.3029 0.1969 0.1969 0.1683 0.2006 0.2006 0.2311
0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 13503.90266018
-Hartree energ DENC = -25154.75778770
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 200.95343332
PAW double counting = 725635.82853080 -724973.49574412
entropy T*S EENTRO = 0.04267111
eigenvalues EBANDS = -2026.07232967
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -15.39294221 eV
energy without entropy = -15.43561331 energy(sigma->0) = -15.40716591
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 4365
total energy-change (2. order) : 0.5774250E-03 (-0.1508953E-03)
number of electron 298.9999995 magnetization 0.2262098
augmentation part -6.7898240 magnetization -0.7802058
Broyden mixing:
rms(total) = 0.46080E+00 rms(broyden)= 0.46080E+00
rms(prec ) = 0.61504E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5611
2.3353 1.2864 1.2864 0.7345 0.6915 0.6915 0.6250 0.6250 0.4524 0.4851
0.4851 0.3191 0.3191 0.3555 0.3555 0.3057 0.1969 0.1969 0.1683 0.2003
0.2003 0.0294
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 13503.90266018
-Hartree energ DENC = -25154.72947390
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 200.95453567
PAW double counting = 725417.01967448 -724754.68572674
entropy T*S EENTRO = 0.04041942
eigenvalues EBANDS = -2026.10007777
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -15.39236478 eV
energy without entropy = -15.43278420 energy(sigma->0) = -15.40583792
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 3429
total energy-change (2. order) :-0.9695130E-02 (-0.3478092E-03)
number of electron 298.9999995 magnetization 0.2357792
augmentation part -6.7876866 magnetization -0.7815469
Broyden mixing:
rms(total) = 0.44360E+00 rms(broyden)= 0.44360E+00
rms(prec ) = 0.61005E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5810
2.3120 1.2518 1.2518 0.8025 0.8025 0.8528 0.5717 0.6707 0.6707 0.4305
0.4627 0.4627 0.4040 0.4040 0.3571 0.3571 0.3078 0.1969 0.1969 0.1683
0.2001 0.2001 0.0276
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 13503.90266018
-Hartree energ DENC = -25154.78701959
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 200.93357472
PAW double counting = 724775.04601577 -724112.70568087
entropy T*S EENTRO = 0.04886780
eigenvalues EBANDS = -2026.04610182
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -15.40205991 eV
energy without entropy = -15.45092771 energy(sigma->0) = -15.41834918
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 3357
total energy-change (2. order) :-0.7770994E-02 (-0.2971339E-02)
number of electron 298.9999995 magnetization 0.2230634
augmentation part -6.7741701 magnetization -0.7910876
Broyden mixing:
rms(total) = 0.43646E+00 rms(broyden)= 0.43642E+00
rms(prec ) = 0.61056E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5717
2.3173 1.2512 1.2512 0.8223 0.8223 0.6415 0.8557 0.6744 0.6744 0.4323
0.4586 0.4586 0.4662 0.4662 0.3571 0.3571 0.3076 0.1969 0.1969 0.1683
0.2002 0.2002 0.0277 0.1160
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 13503.90266018
-Hartree energ DENC = -25154.85146998
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 200.93756638
PAW double counting = 725987.27327459 -725324.93770614
entropy T*S EENTRO = 0.05345899
eigenvalues EBANDS = -2025.99323882
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -15.40983091 eV
energy without entropy = -15.46328990 energy(sigma->0) = -15.42765057
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 3483
total energy-change (2. order) : 0.1292273E-01 (-0.3842882E-02)
number of electron 298.9999995 magnetization 0.2185945
augmentation part -6.7631155 magnetization -0.6862246
Broyden mixing:
rms(total) = 0.44046E+00 rms(broyden)= 0.44043E+00
rms(prec ) = 0.60497E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5613
2.3116 1.2545 1.2545 0.7916 0.7916 0.6616 0.8390 0.6760 0.6760 0.4341
0.4411 0.4411 0.4657 0.4657 0.3557 0.3557 0.3079 0.1969 0.1969 0.1683
0.2001 0.2001 0.2593 0.2593 0.0277
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 13503.90266018
-Hartree energ DENC = -25154.64826430
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 200.95213118
PAW double counting = 727181.07594865 -726518.74348405
entropy T*S EENTRO = 0.04947987
eigenvalues EBANDS = -2026.19100359
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -15.39690817 eV
energy without entropy = -15.44638805 energy(sigma->0) = -15.41340147
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 3609
total energy-change (2. order) : 0.5612361E-02 (-0.1351675E-02)
number of electron 298.9999996 magnetization 0.1965061
augmentation part -6.7705473 magnetization -0.6264470
Broyden mixing:
rms(total) = 0.43434E+00 rms(broyden)= 0.43432E+00
rms(prec ) = 0.59260E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6031
2.3547 1.2350 1.2350 1.0023 1.0023 0.6961 0.6961 0.7181 0.7181 0.7130
0.6380 0.6380 0.4368 0.4993 0.4993 0.3573 0.3573 0.1969 0.1969 0.3086
0.2929 0.2929 0.1683 0.2001 0.2001 0.0277
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 13503.90266018
-Hartree energ DENC = -25154.83956511
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 200.95436317
PAW double counting = 726968.95340478 -726306.62023967
entropy T*S EENTRO = 0.05061139
eigenvalues EBANDS = -2025.99815444
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -15.39129581 eV
energy without entropy = -15.44190721 energy(sigma->0) = -15.40816628
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 3357
total energy-change (2. order) : 0.2897983E-01 (-0.9121197E-02)
number of electron 298.9999996 magnetization 0.1902736
augmentation part -6.7726979 magnetization -0.4832625
Broyden mixing:
rms(total) = 0.50036E+00 rms(broyden)= 0.50027E+00
rms(prec ) = 0.63014E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5942
2.3473 1.2394 1.2394 1.0349 1.0349 0.7235 0.7235 0.7100 0.7100 0.6514
0.6514 0.4360 0.6911 0.5009 0.5009 0.3570 0.3570 0.3284 0.3284 0.3102
0.1969 0.1969 0.2001 0.2001 0.1683 0.1768 0.0277
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 13503.90266018
-Hartree energ DENC = -25154.92082878
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 201.00240564
PAW double counting = 730142.45093431 -729480.13138177
entropy T*S EENTRO = 0.04149258
eigenvalues EBANDS = -2025.91322203
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -15.36231598 eV
energy without entropy = -15.40380856 energy(sigma->0) = -15.37614684
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 3546
total energy-change (2. order) : 0.2177669E-01 (-0.8882513E-02)
number of electron 298.9999997 magnetization 0.2102478
augmentation part -6.7569749 magnetization -0.3341707
Broyden mixing:
rms(total) = 0.50932E+00 rms(broyden)= 0.50929E+00
rms(prec ) = 0.60240E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5768
2.3442 1.2433 1.2433 1.0326 1.0326 0.7224 0.7224 0.7091 0.7091 0.6444
0.6444 0.6902 0.4360 0.5007 0.5007 0.3564 0.3564 0.3095 0.3161 0.3161
0.1969 0.1969 0.1683 0.2001 0.2001 0.0277 0.1659 0.1659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 13503.90266018
-Hartree energ DENC = -25154.59523210
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 201.02196319
PAW double counting = 730655.91445877 -729993.59629810
entropy T*S EENTRO = 0.02904722
eigenvalues EBANDS = -2026.22276233
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -15.34053929 eV
energy without entropy = -15.36958651 energy(sigma->0) = -15.35022170
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 3528
total energy-change (2. order) : 0.7183634E-02 (-0.2555112E-02)
number of electron 298.9999996 magnetization 0.2073245
augmentation part -6.7617754 magnetization -0.4161473
Broyden mixing:
rms(total) = 0.46889E+00 rms(broyden)= 0.46886E+00
rms(prec ) = 0.57080E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6137
2.3564 1.1116 1.1116 1.2384 1.2384 0.8213 0.8213 0.6209 0.4362 0.7047
0.7047 0.7105 0.7105 0.7018 0.4820 0.4820 0.4915 0.4915 0.3589 0.3589
0.1969 0.1969 0.3075 0.1683 0.2001 0.2001 0.2729 0.2729 0.0277
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 13503.90266018
-Hartree energ DENC = -25154.03509922
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 201.03184801
PAW double counting = 729078.64398474 -728416.31751005
entropy T*S EENTRO = 0.03060506
eigenvalues EBANDS = -2026.79546826
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -15.33335566 eV
energy without entropy = -15.36396071 energy(sigma->0) = -15.34355734
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 3348
total energy-change (2. order) :-0.6207129E-03 (-0.4118845E-03)
number of electron 298.9999997 magnetization 0.2004696
augmentation part -6.7586264 magnetization -0.4098549
Broyden mixing:
rms(total) = 0.47355E+00 rms(broyden)= 0.47355E+00
rms(prec ) = 0.57152E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6160
2.3562 1.1424 1.1424 1.2629 1.2629 0.9238 0.9238 0.6640 0.7186 0.7186
0.4361 0.7169 0.7169 0.6530 0.5097 0.5097 0.4990 0.4990 0.3584 0.3584
0.1969 0.1969 0.3078 0.2860 0.2860 0.1683 0.2001 0.2001 0.2370 0.0277
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 13503.90266018
-Hartree energ DENC = -25154.06498555
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 201.03358176
PAW double counting = 729391.91042382 -728729.58590069
entropy T*S EENTRO = 0.02947202
eigenvalues EBANDS = -2026.76485181
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -15.33397637 eV
energy without entropy = -15.36344839 energy(sigma->0) = -15.34380038
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 3645
total energy-change (2. order) :-0.1223820E-01 (-0.6584214E-02)
number of electron 298.9999997 magnetization 0.2043674
augmentation part -6.7704665 magnetization -0.4433961
Broyden mixing:
rms(total) = 0.59187E+00 rms(broyden)= 0.59182E+00
rms(prec ) = 0.67279E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6057
2.3539 1.1479 1.1479 0.9259 0.9259 1.2630 1.2630 0.6730 0.7072 0.7072
0.4361 0.7123 0.7123 0.6777 0.4928 0.4928 0.4971 0.4971 0.3576 0.3576
0.1969 0.1969 0.2950 0.2950 0.3077 0.1683 0.2001 0.2001 0.2705 0.2705
0.0277
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 13503.90266018
-Hartree energ DENC = -25154.71353904
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 201.07050775
PAW double counting = 731544.12394926 -730881.81342925
entropy T*S EENTRO = 0.03492182
eigenvalues EBANDS = -2026.15690918
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -15.34621457 eV
energy without entropy = -15.38113639 energy(sigma->0) = -15.35785517
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 3501
total energy-change (2. order) :-0.8342403E-04 (-0.2487003E-02)
number of electron 298.9999997 magnetization 0.1804329
augmentation part -6.7670196 magnetization -0.5189815
Broyden mixing:
rms(total) = 0.59084E+00 rms(broyden)= 0.59081E+00
rms(prec ) = 0.67225E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6635
2.3970 1.5791 1.2509 1.2509 1.2979 1.2979 0.9426 0.6969 0.6969 0.8133
0.8133 0.4360 0.7599 0.6845 0.6845 0.6389 0.6389 0.4886 0.4886 0.4507
0.3584 0.3584 0.3696 0.1969 0.1969 0.3074 0.1683 0.2001 0.2001 0.2712
0.2712 0.0277
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 13503.90266018
-Hartree energ DENC = -25154.39805325
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 201.06848080
PAW double counting = 731052.85053363 -730390.53406646
entropy T*S EENTRO = 0.03590339
eigenvalues EBANDS = -2026.47738015
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -15.34629799 eV
energy without entropy = -15.38220138 energy(sigma->0) = -15.35826579
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 3600
total energy-change (2. order) :-0.2046397E-01 (-0.2954729E-02)
number of electron 298.9999997 magnetization 0.1265218
augmentation part -6.7550963 magnetization -0.4256678
Broyden mixing:
rms(total) = 0.70671E+00 rms(broyden)= 0.70668E+00
rms(prec ) = 0.77576E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6966
2.2631 2.3604 1.3320 1.3320 1.3438 1.3438 0.9237 0.7265 0.7265 0.8883
0.8883 0.4360 0.7664 0.7664 0.6830 0.6830 0.5503 0.5503 0.5662 0.4715
0.4715 0.3584 0.3584 0.3577 0.1969 0.1969 0.3073 0.1683 0.2001 0.2001
0.2718 0.2718 0.0277
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 13503.90266018
-Hartree energ DENC = -25154.91668266
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 201.07435251
PAW double counting = 733416.81249991 -732754.50838606
entropy T*S EENTRO = 0.03167918
eigenvalues EBANDS = -2025.96850892
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -15.36676196 eV
energy without entropy = -15.39844114 energy(sigma->0) = -15.37732169
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 3429
total energy-change (2. order) :-0.4279765E-01 (-0.3207958E-01)
number of electron 298.9999999 magnetization 0.1156292
augmentation part -6.7564535 magnetization 0.0942818
Broyden mixing:
rms(total) = 0.96511E+00 rms(broyden)= 0.96495E+00
rms(prec ) = 0.10003E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6878
2.0324 2.3690 1.3604 1.3604 1.3510 1.3510 0.9124 0.7241 0.7241 0.9199
0.9199 0.4360 0.7736 0.7736 0.6957 0.6957 0.5682 0.5682 0.4945 0.4945
0.5076 0.4531 0.3584 0.3584 0.1969 0.1969 0.3424 0.3073 0.1683 0.2001
0.2001 0.2716 0.2716 0.0277
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 13503.90266018
-Hartree energ DENC = -25155.73732242
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 201.19926821
PAW double counting = 736716.79188875 -736054.50098452
entropy T*S EENTRO = 0.00668013
eigenvalues EBANDS = -2025.27737383
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -15.40955961 eV
energy without entropy = -15.41623974 energy(sigma->0) = -15.41178632
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 3258
total energy-change (2. order) : 0.3649191E-01 (-0.7736844E-02)
number of electron 298.9999998 magnetization 0.0999727
augmentation part -6.7392285 magnetization 0.1600554
Broyden mixing:
rms(total) = 0.79691E+00 rms(broyden)= 0.79689E+00
rms(prec ) = 0.83839E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6788
2.0399 2.3574 1.3765 1.3765 1.3615 1.3615 0.9079 0.7241 0.7241 0.9337
0.9337 0.4360 0.7650 0.7650 0.6828 0.6828 0.5271 0.5271 0.5491 0.5103
0.5103 0.3584 0.3584 0.3957 0.3957 0.1969 0.1969 0.3563 0.1683 0.2001
0.2001 0.3072 0.2719 0.2719 0.0277
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 13503.90266018
-Hartree energ DENC = -25155.01430791
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 201.14041425
PAW double counting = 732963.50491576 -732301.18650217
entropy T*S EENTRO = 0.01948900
eigenvalues EBANDS = -2025.94536071
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -15.37306770 eV
energy without entropy = -15.39255670 energy(sigma->0) = -15.37956404
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 3591
total energy-change (2. order) : 0.2930744E-01 (-0.2693400E-02)
number of electron 298.9999998 magnetization 0.1010696
augmentation part -6.7246353 magnetization 0.3921197
Broyden mixing:
rms(total) = 0.75040E+00 rms(broyden)= 0.75039E+00
rms(prec ) = 0.78459E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7153
2.1435 2.2861 1.3670 1.3670 1.4992 1.4992 0.9411 0.9411 0.9791 0.9791
0.7241 0.7241 0.8355 0.8355 0.4360 0.7397 0.7397 0.6543 0.6543 0.5190
0.5190 0.5342 0.4620 0.4620 0.3584 0.3584 0.1969 0.1969 0.3507 0.3073
0.1683 0.2001 0.2001 0.2718 0.2718 0.0277
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 13503.90266018
-Hartree energ DENC = -25154.50494484
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 201.16353907
PAW double counting = 732361.41444630 -731699.09237015
entropy T*S EENTRO = 0.00679297
eigenvalues EBANDS = -2026.43950768
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -15.34376026 eV
energy without entropy = -15.35055323 energy(sigma->0) = -15.34602459
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 3267
total energy-change (2. order) :-0.4176698E-01 (-0.4273081E-02)
number of electron 298.9999998 magnetization 0.0581848
augmentation part -6.7042247 magnetization 0.5035143
Broyden mixing:
rms(total) = 0.93002E+00 rms(broyden)= 0.93000E+00
rms(prec ) = 0.95528E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6970
2.1444 2.3184 1.3648 1.3648 1.4741 1.4741 0.8921 0.7233 0.7233 0.9545
0.9545 0.4360 0.5583 0.5583 0.8228 0.8228 0.7607 0.7607 0.6486 0.6486
0.5163 0.5163 0.5245 0.4597 0.4597 0.3584 0.3584 0.1969 0.1969 0.3505
0.3073 0.1683 0.2001 0.2001 0.2718 0.2718 0.0277
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 13503.90266018
-Hartree energ DENC = -25154.36956957
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 201.15752504
PAW double counting = 734088.52403302 -733426.20576420
entropy T*S EENTRO = 0.00937798
eigenvalues EBANDS = -2026.60941357
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -15.38552724 eV
energy without entropy = -15.39490522 energy(sigma->0) = -15.38865324
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 3285
total energy-change (2. order) : 0.3751034E-01 (-0.4728780E-02)
number of electron 298.9999998 magnetization 0.0568014
augmentation part -6.7080976 magnetization 0.5808374
Broyden mixing:
rms(total) = 0.86125E+00 rms(broyden)= 0.86125E+00
rms(prec ) = 0.88745E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6888
2.1360 2.3054 1.3658 1.3658 1.4826 1.4826 0.8931 0.7232 0.7232 0.9666
0.9666 0.6579 0.6579 0.8349 0.8349 0.4360 0.7510 0.7510 0.6521 0.6521
0.5173 0.5173 0.5295 0.4603 0.4603 0.3584 0.3584 0.1969 0.1969 0.3507
0.3073 0.1683 0.2001 0.2001 0.2718 0.2718 0.0277 0.1441
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 13503.90266018
-Hartree energ DENC = -25154.32291710
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 201.17835775
PAW double counting = 733214.01537121 -732551.69215874
entropy T*S EENTRO = -0.00181008
eigenvalues EBANDS = -2026.63314401
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -15.34801690 eV
energy without entropy = -15.34620682 energy(sigma->0) = -15.34741354
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 3348
total energy-change (2. order) : 0.1310304E-01 (-0.7552380E-03)
number of electron 298.9999998 magnetization 0.0548878
augmentation part -6.7100082 magnetization 0.5632838
Broyden mixing:
rms(total) = 0.82403E+00 rms(broyden)= 0.82403E+00
rms(prec ) = 0.85017E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6932
2.1307 2.3159 1.3707 1.3707 1.4781 1.4781 0.9811 0.9811 0.8951 0.8079
0.8079 0.7232 0.7232 0.8197 0.8197 0.4360 0.7526 0.7526 0.6453 0.6453
0.5160 0.5160 0.5206 0.4587 0.4587 0.3584 0.3584 0.3609 0.3609 0.1969
0.1969 0.3502 0.3073 0.1683 0.2001 0.2001 0.2718 0.2718 0.0277
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 13503.90266018
-Hartree energ DENC = -25154.08223408
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 201.18473222
PAW double counting = 732781.30626880 -732118.98090472
entropy T*S EENTRO = -0.00029155
eigenvalues EBANDS = -2026.87076861
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -15.33491386 eV
energy without entropy = -15.33462231 energy(sigma->0) = -15.33481667
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
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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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