iterations/neb0_image05_iter9_OUTCAR.out output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
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 2024.09.19 09:55:19
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
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 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 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 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
POTCAR: PAW_PBE F 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 = 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
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 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
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 H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (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 0.849 0.307 0.063- 13 2.36 24 2.38 3 2.38 19 2.38
2 0.849 0.385 0.444- 12 2.35 25 2.35 4 2.36 18 2.37
3 0.099 0.307 0.193- 4 2.36 1 2.38 22 2.38 10 2.38
4 0.099 0.383 0.318- 9 2.34 2 2.36 3 2.36 23 2.36
5 0.857 0.541 0.436- 51 1.67 6 2.35 27 2.36 18 2.38
6 0.103 0.537 0.307- 44 1.69 26 2.35 5 2.35 9 2.35
7 0.848 0.459 0.066- 13 2.34 16 2.35 9 2.36 30 2.36
8 0.845 0.229 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.099 0.458 0.192- 4 2.34 6 2.35 28 2.36 7 2.36
10 0.095 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38
11 0.338 0.656 0.524- 78 1.59 76 1.62 43 1.63 74 1.72
12 0.849 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.849 0.384 0.939- 7 2.34 35 2.36 1 2.36 15 2.36
14 0.099 0.309 0.694- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.100 0.387 0.813- 13 2.36 33 2.36 14 2.36 20 2.38
16 0.851 0.537 0.949- 55 1.69 17 2.33 7 2.35 37 2.37
17 0.100 0.539 0.825- 48 1.68 16 2.33 36 2.36 20 2.36
18 0.851 0.464 0.562- 2 2.37 20 2.37 40 2.38 5 2.38
19 0.845 0.229 0.943- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.100 0.465 0.692- 17 2.36 18 2.37 38 2.38 15 2.38
21 0.095 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.349 0.307 0.063- 33 2.36 24 2.38 3 2.38 39 2.38
23 0.349 0.385 0.444- 32 2.35 25 2.35 4 2.36 38 2.36
24 0.599 0.307 0.193- 25 2.36 1 2.38 22 2.38 31 2.38
25 0.600 0.384 0.318- 30 2.34 23 2.35 2 2.35 24 2.36
26 0.352 0.539 0.433- 43 1.68 6 2.35 27 2.35 38 2.37
27 0.606 0.540 0.311- 52 1.69 26 2.35 5 2.36 30 2.37
28 0.352 0.458 0.067- 33 2.34 36 2.35 9 2.36 30 2.37
29 0.345 0.229 0.442- 45 1.69 10 2.37 31 2.37 32 2.39
30 0.601 0.460 0.197- 25 2.34 7 2.36 28 2.37 27 2.37
31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38
32 0.348 0.308 0.565- 23 2.35 34 2.37 14 2.37 29 2.39
33 0.350 0.384 0.939- 28 2.34 35 2.36 22 2.36 15 2.36
34 0.599 0.308 0.693- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.600 0.386 0.812- 13 2.36 33 2.36 34 2.36 40 2.38
36 0.351 0.537 0.951- 47 1.68 28 2.35 17 2.36 37 2.36
37 0.599 0.540 0.822- 56 1.67 36 2.36 16 2.37 40 2.39
38 0.350 0.463 0.562- 23 2.36 26 2.37 40 2.37 20 2.38
39 0.345 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.601 0.464 0.691- 38 2.37 35 2.38 18 2.38 37 2.39
41 0.595 0.229 0.815- 58 1.69 19 2.36 39 2.36 34 2.39
42 0.603 0.660 0.743- 75 1.58 77 1.58 56 1.62 74 1.74
43 0.344 0.592 0.525- 11 1.63 26 1.68
44 0.112 0.590 0.211- 59 1.01 6 1.69
45 0.334 0.178 0.541- 68 1.01 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.362 0.589 0.047- 62 1.01 36 1.68
48 0.119 0.599 0.764- 63 1.01 17 1.68
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.084 0.179 0.714- 65 1.01 21 1.69
51 0.858 0.594 0.530- 66 0.98 5 1.67
52 0.616 0.590 0.209- 67 1.01 27 1.69
53 0.834 0.178 0.541- 60 1.01 8 1.69
54 0.584 0.177 0.216- 69 1.00 31 1.69
55 0.862 0.590 0.044- 70 1.01 16 1.69
56 0.593 0.596 0.742- 42 1.62 37 1.67
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.584 0.179 0.715- 72 1.01 41 1.69
59 0.012 0.594 0.151- 44 1.01
60 0.933 0.175 0.601- 53 1.01
61 0.183 0.174 0.156- 46 1.00
62 0.262 0.594 0.107- 47 1.01
63 0.055 0.628 0.717- 48 1.01
64 0.933 0.174 0.101- 57 1.00
65 0.184 0.175 0.654- 50 1.01
66 0.947 0.621 0.527- 51 0.98
67 0.514 0.594 0.151- 52 1.01
68 0.433 0.175 0.601- 45 1.01
69 0.683 0.174 0.156- 54 1.00
70 0.763 0.594 0.105- 55 1.01
71 0.433 0.174 0.101- 49 1.00
72 0.683 0.175 0.655- 58 1.01
73 0.445 0.745 0.647- 79 1.08
74 0.464 0.687 0.634- 11 1.72 42 1.74
75 0.799 0.677 0.721- 42 1.58
76 0.336 0.681 0.386- 11 1.62
77 0.550 0.681 0.876- 42 1.58
78 0.141 0.667 0.563- 11 1.59
79 0.431 0.787 0.664- 73 1.08
80 0.565 0.728 0.510-
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 .
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)
0.848677890 0.307362640 0.062916030
0.849181500 0.385218670 0.444472300
0.098559410 0.307205840 0.192719050
0.098863720 0.383284920 0.317801120
0.857280040 0.541470290 0.436269720
0.103045520 0.537367070 0.306755320
0.847839840 0.458631910 0.065994020
0.845033470 0.229475670 0.442076130
0.099187920 0.458396730 0.192420640
0.094927200 0.228749840 0.313980200
0.337776680 0.656401730 0.523839070
0.848972460 0.307852290 0.564703840
0.849257140 0.383948610 0.938975510
0.098770880 0.308573920 0.693994410
0.099844350 0.386895070 0.812601780
0.851270510 0.537033020 0.949456150
0.099853970 0.538810010 0.825416080
0.850684030 0.464132350 0.561547500
0.845052760 0.228711610 0.942613450
0.099987170 0.465256240 0.691538220
0.095142190 0.229714250 0.815003760
0.348619880 0.307360620 0.063020440
0.349450670 0.384722390 0.443829220
0.598716860 0.307457630 0.192633310
0.599634880 0.383598410 0.317767320
0.352300650 0.538645960 0.432969730
0.606045840 0.539835740 0.310821760
0.351682020 0.458446880 0.067404840
0.344929580 0.229210810 0.441952430
0.600804250 0.459926240 0.196711070
0.595016380 0.228961100 0.313997440
0.348421360 0.307541140 0.564640190
0.350052660 0.384010630 0.939378620
0.598662520 0.308101190 0.693322000
0.599598560 0.386071430 0.812240170
0.350720660 0.536750300 0.951280330
0.598932190 0.540014290 0.822480750
0.350369760 0.463115660 0.562223020
0.345069720 0.228714710 0.942729550
0.600593640 0.464370090 0.691390660
0.595002390 0.229468580 0.814917960
0.603137670 0.659968270 0.743355730
0.343812010 0.592121000 0.524725130
0.112489570 0.589641200 0.210667200
0.334053040 0.177893240 0.540914550
0.083845840 0.177093290 0.216000680
0.362299860 0.589206730 0.046507730
0.118829000 0.599346010 0.764042430
0.333991970 0.177199080 0.041075290
0.084198920 0.179007510 0.714404970
0.857527080 0.593774180 0.529649970
0.615831490 0.590158470 0.209274540
0.833920940 0.178250850 0.541282500
0.584181580 0.177332730 0.215888350
0.862093550 0.589757090 0.044097540
0.592639320 0.596068090 0.742058890
0.834111570 0.177206990 0.040984510
0.583992250 0.178646030 0.714649040
0.012387110 0.593754890 0.150533110
0.933137730 0.174943440 0.601477900
0.182829960 0.173540180 0.155848750
0.262250270 0.593673260 0.106559590
0.055431310 0.628039060 0.717226440
0.933023430 0.173681070 0.101230060
0.183602960 0.175366640 0.654473870
0.947312090 0.621354080 0.527349560
0.513777820 0.594295100 0.150548430
0.433106860 0.174545540 0.601193680
0.683118640 0.173767220 0.155680670
0.762791150 0.593696530 0.105079500
0.433014270 0.173684700 0.101211920
0.683313600 0.175200270 0.654566240
0.445379460 0.744773260 0.646897150
0.463878920 0.686863200 0.633543080
0.799349240 0.676610760 0.721036210
0.336323390 0.681011900 0.385903990
0.550087300 0.680672900 0.876069500
0.141265510 0.666683930 0.563210150
0.431129730 0.786699690 0.664048500
0.564743180 0.728089460 0.510178900
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
76 76
77 77
78 78
79 79
80 80
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 1 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.065247746 0.000000000 0.000000000 0.500000000 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
0.065247746 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
0.500000 0.000000 0.000000 1.000000
0.000000 0.000000 0.500000 1.000000
0.500000 0.000000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.065248 0.000000 0.000000 1.000000
0.000000 0.000000 0.046137 1.000000
0.065248 0.000000 0.046137 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 204
number of dos NEDOS = 301 number of ions NIONS = 80
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 = 42 16 15 1 6
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 = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 12.50 41.30 17.67*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 627.1 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050 -0.00050
ROPT = -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.134E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 28.09 16.00 1.00 14.00 19.00
Ionic Valenz
ZVAL = 4.00 6.00 1.00 5.00 7.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.32 0.75 0.72
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00
NELECT = 326.0000 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 = 0.12E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 26.29 177.42
Fermi-wavevector in a.u.,A,eV,Ry = 0.879392 1.661811 10.521806 0.773331
Thomas-Fermi vector in A = 1.999610
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
non-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 41
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 0.250
0.06524775 0.00000000 0.00000000 0.250
0.00000000 0.00000000 0.04613712 0.250
0.06524775 0.00000000 0.04613712 0.250
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.50000000 0.00000000 0.00000000 0.250
0.00000000 0.00000000 0.50000000 0.250
0.50000000 0.00000000 0.50000000 0.250
position of ions in fractional coordinates (direct lattice)
0.84867789 0.30736264 0.06291603
0.84918150 0.38521867 0.44447230
0.09855941 0.30720584 0.19271905
0.09886372 0.38328492 0.31780112
0.85728004 0.54147029 0.43626972
0.10304552 0.53736707 0.30675532
0.84783984 0.45863191 0.06599402
0.84503347 0.22947567 0.44207613
0.09918792 0.45839673 0.19242064
0.09492720 0.22874984 0.31398020
0.33777668 0.65640173 0.52383907
0.84897246 0.30785229 0.56470384
0.84925714 0.38394861 0.93897551
0.09877088 0.30857392 0.69399441
0.09984435 0.38689507 0.81260178
0.85127051 0.53703302 0.94945615
0.09985397 0.53881001 0.82541608
0.85068403 0.46413235 0.56154750
0.84505276 0.22871161 0.94261345
0.09998717 0.46525624 0.69153822
0.09514219 0.22971425 0.81500376
0.34861988 0.30736062 0.06302044
0.34945067 0.38472239 0.44382922
0.59871686 0.30745763 0.19263331
0.59963488 0.38359841 0.31776732
0.35230065 0.53864596 0.43296973
0.60604584 0.53983574 0.31082176
0.35168202 0.45844688 0.06740484
0.34492958 0.22921081 0.44195243
0.60080425 0.45992624 0.19671107
0.59501638 0.22896110 0.31399744
0.34842136 0.30754114 0.56464019
0.35005266 0.38401063 0.93937862
0.59866252 0.30810119 0.69332200
0.59959856 0.38607143 0.81224017
0.35072066 0.53675030 0.95128033
0.59893219 0.54001429 0.82248075
0.35036976 0.46311566 0.56222302
0.34506972 0.22871471 0.94272955
0.60059364 0.46437009 0.69139066
0.59500239 0.22946858 0.81491796
0.60313767 0.65996827 0.74335573
0.34381201 0.59212100 0.52472513
0.11248957 0.58964120 0.21066720
0.33405304 0.17789324 0.54091455
0.08384584 0.17709329 0.21600068
0.36229986 0.58920673 0.04650773
0.11882900 0.59934601 0.76404243
0.33399197 0.17719908 0.04107529
0.08419892 0.17900751 0.71440497
0.85752708 0.59377418 0.52964997
0.61583149 0.59015847 0.20927454
0.83392094 0.17825085 0.54128250
0.58418158 0.17733273 0.21588835
0.86209355 0.58975709 0.04409754
0.59263932 0.59606809 0.74205889
0.83411157 0.17720699 0.04098451
0.58399225 0.17864603 0.71464904
0.01238711 0.59375489 0.15053311
0.93313773 0.17494344 0.60147790
0.18282996 0.17354018 0.15584875
0.26225027 0.59367326 0.10655959
0.05543131 0.62803906 0.71722644
0.93302343 0.17368107 0.10123006
0.18360296 0.17536664 0.65447387
0.94731209 0.62135408 0.52734956
0.51377782 0.59429510 0.15054843
0.43310686 0.17454554 0.60119368
0.68311864 0.17376722 0.15568067
0.76279115 0.59369653 0.10507950
0.43301427 0.17368470 0.10121192
0.68331360 0.17520027 0.65456624
0.44537946 0.74477326 0.64689715
0.46387892 0.68686320 0.63354308
0.79934924 0.67661076 0.72103621
0.33632339 0.68101190 0.38590399
0.55008730 0.68067290 0.87606950
0.14126551 0.66668393 0.56321015
0.43112973 0.78669969 0.66404850
0.56474318 0.72808946 0.51017890
position of ions in cartesian coordinates (Angst):
6.50350354 7.78432769 0.68183738
6.50736275 9.75612508 4.81686188
0.75527061 7.78035655 2.08854645
0.75760257 9.70715054 3.44409337
6.56942267 13.71338486 4.72796839
0.78964812 13.60946589 3.32438716
6.49708148 11.61540348 0.71519435
6.47557598 5.81174671 4.79089396
0.76008695 11.60944726 2.08531251
0.72743663 5.79336420 3.40268506
2.58841648 16.62416149 5.67698020
6.50576086 7.79672867 6.11984234
6.50794239 9.72395929 10.17592174
0.75689113 7.81500481 7.52099786
0.76511724 9.79858192 8.80637677
6.52337105 13.60100567 10.28950316
0.76519096 13.64601008 8.94524867
6.51887679 11.75470872 6.08563626
6.47572381 5.79239598 10.21534704
0.76621168 11.78317259 7.49437949
0.72908412 5.81778904 8.83240765
2.67150900 7.78427653 0.68296889
2.67787543 9.74355619 4.80989265
4.58802717 7.78673343 2.08761727
4.59506205 9.71509005 3.44372707
2.69971511 13.64185531 4.69220554
4.64418988 13.67198792 3.36845623
2.69497449 11.61071737 0.73048378
2.64322986 5.80503882 4.78955339
4.60402305 11.64818394 2.13180901
4.55967002 5.79871461 3.40287190
2.66998772 7.78884842 6.11915255
2.68248854 9.72553002 10.18029034
4.58761076 7.80303236 7.51371078
4.59478373 9.77772225 8.80245790
2.68760749 13.59384545 10.30927227
4.58967727 13.67650991 8.91343773
2.68491851 11.72895983 6.09295705
2.64430377 5.79247449 10.21660524
4.60240912 11.76072977 7.49278034
4.55956281 5.81156715 8.83147781
4.62190428 16.71448840 8.05593932
2.63466581 14.99617487 5.68658266
0.86201882 14.93337096 2.28305522
2.55988185 4.50535977 5.86203162
0.64251906 4.48510008 2.34085553
2.77634006 14.92236749 0.50401636
0.91059851 15.17915692 8.28012646
2.55941387 4.48777934 0.44514360
0.64522474 4.53358000 7.74219241
6.57131577 15.03804364 5.73995443
4.71917829 14.94647144 2.26796260
6.39041956 4.51441668 5.86601919
4.47664187 4.49116419 2.33963818
6.60630908 14.93630601 0.47789651
4.54145437 15.09613966 8.04188513
6.39188037 4.48797967 0.44415979
4.47519101 4.52442508 7.74483746
0.09492366 15.03755510 1.63136645
7.15072774 4.43065255 6.51837239
1.40104427 4.39511331 1.68897342
2.00965004 15.03548772 1.15481398
0.42477567 15.90584284 7.77276941
7.14985185 4.39868152 1.09705648
1.40696784 4.44137060 7.09270349
7.25934728 15.73653770 5.71502429
3.93713081 15.05123656 1.63153248
3.31894118 4.42057526 6.51529222
5.23480645 4.40086337 1.68715190
5.84534486 15.03607706 1.13877386
3.31823165 4.39877345 1.09685989
5.23630045 4.43715708 7.09370453
3.41298734 18.86227654 7.01059261
3.55475055 17.39563478 6.86587108
6.12549316 17.13597943 7.81405688
2.57727977 17.24744358 4.18214187
4.21537399 17.23885800 9.49419295
1.08253173 16.88457055 6.10365483
3.30379023 19.92411369 7.19646625
4.32768346 18.43973928 5.52894139
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 38281
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 38132
k-point 3 : 0.0000 0.0000 0.5000 plane waves: 38176
k-point 4 : 0.5000 0.0000 0.5000 plane waves: 38184
maximum and minimum number of plane-waves per node : 38281 38132
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 810214. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9199. kBytes
fftplans : 75476. kBytes
grid : 187729. kBytes
one-center: 245. kBytes
wavefun : 507565. 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 326.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2350
Maximum index for augmentation-charges 4210 (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 : 1704
total energy-change (2. order) : 0.2091780E+04 (-0.1160715E+05)
number of electron 326.0000000 magnetization
augmentation part 326.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23052.60364534
-Hartree energ DENC = -37237.31908680
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.83851359
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00978690
eigenvalues EBANDS = -533.44064346
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2091.77956846 eV
energy without entropy = 2091.76978156 energy(sigma->0) = 2091.77630616
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.2229777E+04 (-0.2138292E+04)
number of electron 326.0000000 magnetization
augmentation part 326.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23052.60364534
-Hartree energ DENC = -37237.31908680
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.83851359
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00396023
eigenvalues EBANDS = -2763.21186498
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -137.99747973 eV
energy without entropy = -138.00143996 energy(sigma->0) = -137.99879980
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.3250582E+03 (-0.3201835E+03)
number of electron 326.0000000 magnetization
augmentation part 326.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23052.60364534
-Hartree energ DENC = -37237.31908680
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.83851359
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03209577
eigenvalues EBANDS = -3088.23400531
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -463.05567606 eV
energy without entropy = -463.02358029 energy(sigma->0) = -463.04497747
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) :-0.1302973E+02 (-0.1297901E+02)
number of electron 326.0000000 magnetization
augmentation part 326.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23052.60364534
-Hartree energ DENC = -37237.31908680
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.83851359
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03092234
eigenvalues EBANDS = -3101.26490963
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -476.08540694 eV
energy without entropy = -476.05448461 energy(sigma->0) = -476.07509950
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) :-0.4467835E+00 (-0.4465505E+00)
number of electron 325.9999706 magnetization
augmentation part 12.2454216 magnetization
Broyden mixing:
rms(total) = 0.42935E+01 rms(broyden)= 0.42903E+01
rms(prec ) = 0.44933E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23052.60364534
-Hartree energ DENC = -37237.31908680
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.83851359
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03089045
eigenvalues EBANDS = -3101.71172502
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -476.53219044 eV
energy without entropy = -476.50130000 energy(sigma->0) = -476.52189363
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) : 0.2796170E+02 (-0.1496568E+02)
number of electron 325.9999747 magnetization
augmentation part 8.6468085 magnetization
Broyden mixing:
rms(total) = 0.34058E+01 rms(broyden)= 0.34029E+01
rms(prec ) = 0.36319E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6719
0.6719
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23052.60364534
-Hartree energ DENC = -37638.22197305
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.46219953
PAW double counting = 19908.57877733 -19239.83676604
entropy T*S EENTRO = 0.02611950
eigenvalues EBANDS = -2693.06436343
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -448.57048661 eV
energy without entropy = -448.59660611 energy(sigma->0) = -448.57919311
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.1612051E+01 (-0.1579410E+02)
number of electron 325.9999742 magnetization
augmentation part 9.4009905 magnetization
Broyden mixing:
rms(total) = 0.19099E+01 rms(broyden)= 0.19068E+01
rms(prec ) = 0.20349E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8263
1.1855 0.4671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23052.60364534
-Hartree energ DENC = -37657.97625121
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.99383849
PAW double counting = 24643.28513929 -23973.40949472
entropy T*S EENTRO = -0.01856232
eigenvalues EBANDS = -2676.54272717
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -450.18253810 eV
energy without entropy = -450.16397578 energy(sigma->0) = -450.17635066
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) : 0.4896791E+01 (-0.9726769E+00)
number of electron 325.9999737 magnetization
augmentation part 9.1434847 magnetization
Broyden mixing:
rms(total) = 0.11633E+01 rms(broyden)= 0.11610E+01
rms(prec ) = 0.12188E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9029
1.2721 0.9717 0.4648
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23052.60364534
-Hartree energ DENC = -37699.35168419
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.17760106
PAW double counting = 29733.33405627 -29063.96810247
entropy T*S EENTRO = 0.02098122
eigenvalues EBANDS = -2633.98411836
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.28574692 eV
energy without entropy = -445.30672814 energy(sigma->0) = -445.29274066
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) : 0.3830911E+00 (-0.2488102E+01)
number of electron 325.9999742 magnetization
augmentation part 9.3855979 magnetization
Broyden mixing:
rms(total) = 0.84037E+00 rms(broyden)= 0.83788E+00
rms(prec ) = 0.97365E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9875
1.9926 0.9164 0.6524 0.3886
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23052.60364534
-Hartree energ DENC = -37715.41782081
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.30671144
PAW double counting = 32249.49979734 -31580.58038542
entropy T*S EENTRO = -0.02419691
eigenvalues EBANDS = -2619.17228096
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.90265578 eV
energy without entropy = -444.87845887 energy(sigma->0) = -444.89459014
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) :-0.6549763E+00 (-0.1300005E+01)
number of electron 325.9999731 magnetization
augmentation part 8.9857403 magnetization
Broyden mixing:
rms(total) = 0.10558E+01 rms(broyden)= 0.10501E+01
rms(prec ) = 0.11056E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7933
1.9884 0.9169 0.6475 0.3901 0.0238
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23052.60364534
-Hartree energ DENC = -37731.06596739
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.33129174
PAW double counting = 35057.73726549 -34388.84393293
entropy T*S EENTRO = 0.01878429
eigenvalues EBANDS = -2607.22059285
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.55763209 eV
energy without entropy = -445.57641638 energy(sigma->0) = -445.56389352
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) : 0.3716289E+00 (-0.8846589E-01)
number of electron 325.9999733 magnetization
augmentation part 8.9651754 magnetization
Broyden mixing:
rms(total) = 0.98748E+00 rms(broyden)= 0.98733E+00
rms(prec ) = 0.10401E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7661
1.8438 0.9007 0.6815 0.3994 0.3855 0.3855
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23052.60364534
-Hartree energ DENC = -37731.29134215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.32160219
PAW double counting = 35014.11872555 -34345.16256389
entropy T*S EENTRO = 0.00687959
eigenvalues EBANDS = -2606.66482405
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.18600322 eV
energy without entropy = -445.19288280 energy(sigma->0) = -445.18829641
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2232
total energy-change (2. order) : 0.7572294E+00 (-0.5066188E-01)
number of electron 325.9999733 magnetization
augmentation part 9.0199718 magnetization
Broyden mixing:
rms(total) = 0.69460E+00 rms(broyden)= 0.69449E+00
rms(prec ) = 0.73485E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9831
1.8096 1.8096 1.1291 0.6171 0.6171 0.5079 0.3916
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23052.60364534
-Hartree energ DENC = -37729.78442966
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.98385441
PAW double counting = 34377.44203958 -33708.28257412
entropy T*S EENTRO = 0.01309867
eigenvalues EBANDS = -2607.28628219
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42877377 eV
energy without entropy = -444.44187244 energy(sigma->0) = -444.43313999
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) :-0.7874491E+00 (-0.1512399E+01)
number of electron 325.9999741 magnetization
augmentation part 9.5085486 magnetization
Broyden mixing:
rms(total) = 0.10745E+01 rms(broyden)= 0.10682E+01
rms(prec ) = 0.11894E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9054
2.2375 1.1944 1.1944 0.5620 0.5620 0.6513 0.4917 0.3502
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23052.60364534
-Hartree energ DENC = -37737.75824611
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.54084258
PAW double counting = 33745.13233693 -33075.47380640
entropy T*S EENTRO = -0.00528746
eigenvalues EBANDS = -2601.13758199
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.21622291 eV
energy without entropy = -445.21093545 energy(sigma->0) = -445.21446042
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) : 0.8854844E+00 (-0.8796143E-01)
number of electron 325.9999740 magnetization
augmentation part 9.3723790 magnetization
Broyden mixing:
rms(total) = 0.71986E+00 rms(broyden)= 0.71977E+00
rms(prec ) = 0.78740E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8550
2.2846 1.1987 0.9687 0.5882 0.5882 0.6430 0.6430 0.3905 0.3905
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23052.60364534
-Hartree energ DENC = -37737.11664932
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.83251529
PAW double counting = 34058.21788742 -33388.65263418
entropy T*S EENTRO = -0.05598247
eigenvalues EBANDS = -2601.04139477
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.33073849 eV
energy without entropy = -444.27475602 energy(sigma->0) = -444.31207766
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) : 0.2327061E+00 (-0.1915350E+00)
number of electron 325.9999737 magnetization
augmentation part 9.1664307 magnetization
Broyden mixing:
rms(total) = 0.24020E+00 rms(broyden)= 0.23548E+00
rms(prec ) = 0.24855E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8838
2.3784 1.4881 0.7265 0.7265 0.8742 0.5334 0.5334 0.6622 0.5345 0.3810
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23052.60364534
-Hartree energ DENC = -37736.16879210
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.99980157
PAW double counting = 34386.13061095 -33716.61580045
entropy T*S EENTRO = -0.02374555
eigenvalues EBANDS = -2601.90562640
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.09803243 eV
energy without entropy = -444.07428688 energy(sigma->0) = -444.09011725
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) : 0.6427373E-02 (-0.1367921E-01)
number of electron 325.9999737 magnetization
augmentation part 9.1487140 magnetization
Broyden mixing:
rms(total) = 0.12343E+00 rms(broyden)= 0.12267E+00
rms(prec ) = 0.12979E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9122
2.4649 1.5539 0.8279 0.8279 0.8898 0.8898 0.5656 0.5656 0.5960 0.4696
0.3827
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23052.60364534
-Hartree energ DENC = -37735.59621296
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.08563403
PAW double counting = 34543.43691824 -33873.91425673
entropy T*S EENTRO = -0.02273632
eigenvalues EBANDS = -2602.56647086
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.09160506 eV
energy without entropy = -444.06886874 energy(sigma->0) = -444.08402629
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) : 0.3901288E-02 (-0.5294470E-02)
number of electron 325.9999737 magnetization
augmentation part 9.1652599 magnetization
Broyden mixing:
rms(total) = 0.78543E-01 rms(broyden)= 0.78489E-01
rms(prec ) = 0.82228E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9116
2.5039 1.6315 0.8882 0.8882 1.0858 0.5656 0.5656 0.6584 0.6584 0.3812
0.5564 0.5564
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23052.60364534
-Hartree energ DENC = -37735.24729457
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.13022267
PAW double counting = 34574.58677416 -33905.02217853
entropy T*S EENTRO = -0.02014060
eigenvalues EBANDS = -2603.00060644
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.08770377 eV
energy without entropy = -444.06756317 energy(sigma->0) = -444.08099024
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2232
total energy-change (2. order) :-0.1052077E-04 (-0.9194672E-03)
number of electron 325.9999737 magnetization
augmentation part 9.1739318 magnetization
Broyden mixing:
rms(total) = 0.70514E-01 rms(broyden)= 0.70491E-01
rms(prec ) = 0.74955E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9918
2.6423 1.9307 1.1673 0.9945 0.9945 0.8214 0.8214 0.9173 0.5655 0.5655
0.5954 0.3818 0.4957
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23052.60364534
-Hartree energ DENC = -37735.32265207
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.17028427
PAW double counting = 34606.00477609 -33936.43099778
entropy T*S EENTRO = -0.02105168
eigenvalues EBANDS = -2602.97359267
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.08771429 eV
energy without entropy = -444.06666261 energy(sigma->0) = -444.08069706
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.8881309E-03 (-0.9287491E-03)
number of electron 325.9999737 magnetization
augmentation part 9.1714889 magnetization
Broyden mixing:
rms(total) = 0.44010E-01 rms(broyden)= 0.43987E-01
rms(prec ) = 0.49141E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0214
2.7150 2.2479 1.3966 0.8377 0.8377 0.9438 0.9438 0.5657 0.5657 0.8916
0.8916 0.5760 0.3817 0.5047
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23052.60364534
-Hartree energ DENC = -37734.99414490
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.23566818
PAW double counting = 34683.41939506 -34013.83637815
entropy T*S EENTRO = -0.01999493
eigenvalues EBANDS = -2603.37866723
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.08860242 eV
energy without entropy = -444.06860749 energy(sigma->0) = -444.08193745
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) :-0.6463318E-03 (-0.5756402E-03)
number of electron 325.9999737 magnetization
augmentation part 9.1650735 magnetization
Broyden mixing:
rms(total) = 0.21382E-01 rms(broyden)= 0.21289E-01
rms(prec ) = 0.23948E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9843
2.7606 2.1358 1.6309 0.8408 0.8408 0.9304 0.9304 0.8818 0.5656 0.5656
0.3817 0.6306 0.4892 0.5904 0.5904
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23052.60364534
-Hartree energ DENC = -37734.53667352
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.26841807
PAW double counting = 34725.04638605 -34055.46702979
entropy T*S EENTRO = -0.01708588
eigenvalues EBANDS = -2603.86878323
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.08924875 eV
energy without entropy = -444.07216288 energy(sigma->0) = -444.08355346
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.6152255E-03 (-0.6169961E-04)
number of electron 325.9999737 magnetization
augmentation part 9.1647819 magnetization
Broyden mixing:
rms(total) = 0.17287E-01 rms(broyden)= 0.17281E-01
rms(prec ) = 0.19828E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0539
2.7618 2.0784 2.0784 1.1123 1.1123 0.8267 0.8267 0.8537 0.8537 0.8797
0.8797 0.5647 0.5647 0.3817 0.5876 0.5009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23052.60364534
-Hartree energ DENC = -37734.39700471
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.28041816
PAW double counting = 34736.82025990 -34067.24401123
entropy T*S EENTRO = -0.01655065
eigenvalues EBANDS = -2604.01849498
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.08986398 eV
energy without entropy = -444.07331332 energy(sigma->0) = -444.08434709
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.1132289E-02 (-0.8045224E-04)
number of electron 325.9999737 magnetization
augmentation part 9.1626170 magnetization
Broyden mixing:
rms(total) = 0.89847E-02 rms(broyden)= 0.89682E-02
rms(prec ) = 0.11004E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0771
2.8819 2.1694 1.8856 1.3852 1.2424 1.2424 0.8286 0.8286 0.5647 0.5647
0.8233 0.8233 0.7968 0.7968 0.3817 0.5948 0.4998
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23052.60364534
-Hartree energ DENC = -37734.00478898
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.29897123
PAW double counting = 34751.95188381 -34082.38293350
entropy T*S EENTRO = -0.01475440
eigenvalues EBANDS = -2604.42489397
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.09099627 eV
energy without entropy = -444.07624187 energy(sigma->0) = -444.08607813
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2352
total energy-change (2. order) :-0.1484770E-02 (-0.1147159E-03)
number of electron 325.9999737 magnetization
augmentation part 9.1604706 magnetization
Broyden mixing:
rms(total) = 0.79928E-02 rms(broyden)= 0.79182E-02
rms(prec ) = 0.90005E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0214
2.8866 2.1628 1.9045 1.3794 1.2389 1.2389 0.8288 0.8288 0.5647 0.5647
0.8208 0.8208 0.7964 0.7964 0.3817 0.5957 0.4997 0.0753
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23052.60364534
-Hartree energ DENC = -37733.07598183
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.30322749
PAW double counting = 34758.98189857 -34089.41502907
entropy T*S EENTRO = -0.01108670
eigenvalues EBANDS = -2605.36102904
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.09248104 eV
energy without entropy = -444.08139434 energy(sigma->0) = -444.08878547
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) :-0.2854267E-03 (-0.3872710E-04)
number of electron 325.9999737 magnetization
augmentation part 9.1600560 magnetization
Broyden mixing:
rms(total) = 0.10488E-01 rms(broyden)= 0.10466E-01
rms(prec ) = 0.11558E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0362
2.9308 2.4186 1.5527 1.5527 1.2569 1.2569 0.8298 0.8298 0.5647 0.5647
0.8284 0.8284 0.7480 0.7480 0.3817 0.7342 0.5007 0.5809 0.5797
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23052.60364534
-Hartree energ DENC = -37732.80651638
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.30439159
PAW double counting = 34759.92782827 -34090.36154741
entropy T*S EENTRO = -0.00910567
eigenvalues EBANDS = -2605.63333641
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.09276647 eV
energy without entropy = -444.08366079 energy(sigma->0) = -444.08973124
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1592
total energy-change (2. order) :-0.1245856E-03 (-0.8787735E-05)
number of electron 325.9999737 magnetization
augmentation part 9.1591204 magnetization
Broyden mixing:
rms(total) = 0.11568E-01 rms(broyden)= 0.11566E-01
rms(prec ) = 0.12649E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1473
3.4388 2.6368 1.6572 1.7859 1.7859 1.0950 1.0950 1.1898 0.8277 0.8277
0.5646 0.5646 0.8822 0.8822 0.7946 0.7946 0.3817 0.5002 0.5909 0.6494
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23052.60364534
-Hartree energ DENC = -37732.82205418
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.30212911
PAW double counting = 34760.58746953 -34091.02213363
entropy T*S EENTRO = -0.01029099
eigenvalues EBANDS = -2605.61353044
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.09289105 eV
energy without entropy = -444.08260006 energy(sigma->0) = -444.08946072
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 2120
total energy-change (2. order) :-0.8981026E-03 (-0.5787668E-04)
number of electron 325.9999737 magnetization
augmentation part 9.1600405 magnetization
Broyden mixing:
rms(total) = 0.11765E-01 rms(broyden)= 0.11738E-01
rms(prec ) = 0.12564E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1968
3.7421 2.2255 2.6218 2.4578 1.3776 1.3776 1.1860 1.1860 0.8282 0.8282
0.5646 0.5646 0.3817 0.8277 0.8277 0.5002 0.5886 0.7732 0.7732 0.7503
0.7503
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23052.60364534
-Hartree energ DENC = -37732.86070267
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.29444085
PAW double counting = 34758.25696781 -34088.69204339
entropy T*S EENTRO = -0.01391554
eigenvalues EBANDS = -2605.56405575
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.09378915 eV
energy without entropy = -444.07987361 energy(sigma->0) = -444.08915064
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.6465516E-03 (-0.7839961E-04)
number of electron 325.9999737 magnetization
augmentation part 9.1588459 magnetization
Broyden mixing:
rms(total) = 0.15357E-01 rms(broyden)= 0.15340E-01
rms(prec ) = 0.16487E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2026
3.7943 2.6181 2.4753 2.4753 1.4013 1.4013 1.2455 1.2455 0.8283 0.8283
0.5646 0.5646 0.8082 0.8082 0.8653 0.8653 0.8027 0.8027 0.3817 0.5002
0.5899 0.5899
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23052.60364534
-Hartree energ DENC = -37733.23258164
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.29696243
PAW double counting = 34767.15108598 -34097.58918864
entropy T*S EENTRO = -0.01712790
eigenvalues EBANDS = -2605.18910548
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.09443570 eV
energy without entropy = -444.07730780 energy(sigma->0) = -444.08872640
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.3626156E-03 (-0.5100067E-04)
number of electron 325.9999737 magnetization
augmentation part 9.1590669 magnetization
Broyden mixing:
rms(total) = 0.16359E-01 rms(broyden)= 0.16352E-01
rms(prec ) = 0.17522E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1858
3.7513 2.9180 2.5117 2.4580 1.3529 1.3529 1.3005 1.3005 0.8301 0.8301
0.8540 0.8540 0.5646 0.5646 0.8671 0.8671 0.7813 0.7813 0.3817 0.5840
0.5003 0.5332 0.5332
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23052.60364534
-Hartree energ DENC = -37733.72710439
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.29611559
PAW double counting = 34768.88063982 -34099.31929363
entropy T*S EENTRO = -0.01901977
eigenvalues EBANDS = -2604.69165549
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.09479832 eV
energy without entropy = -444.07577855 energy(sigma->0) = -444.08845840
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) :-0.6547715E-03 (-0.7891878E-04)
number of electron 325.9999737 magnetization
augmentation part 9.1595301 magnetization
Broyden mixing:
rms(total) = 0.21548E-01 rms(broyden)= 0.21544E-01
rms(prec ) = 0.23142E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2123
3.9405 1.9984 2.4218 2.2933 1.3024 1.6795 1.6795 1.3692 1.2780 0.8282
0.8282 0.9324 0.9324 0.9763 0.9763 0.5646 0.5646 0.7872 0.7872 0.3817
0.5002 0.7880 0.5893 0.6960
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23052.60364534
-Hartree energ DENC = -37734.38566444
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.29293952
PAW double counting = 34768.22608768 -34098.66601655
entropy T*S EENTRO = -0.02038404
eigenvalues EBANDS = -2604.02793481
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.09545309 eV
energy without entropy = -444.07506906 energy(sigma->0) = -444.08865841
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) : 0.3028164E-03 (-0.9208221E-04)
number of electron 325.9999737 magnetization
augmentation part 9.1620571 magnetization
Broyden mixing:
rms(total) = 0.12703E-01 rms(broyden)= 0.12692E-01
rms(prec ) = 0.13608E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2465
4.4346 1.8449 1.8449 2.3932 2.3932 1.7410 1.7410 1.5891 1.3607 0.8282
0.8282 0.5646 0.5646 0.9917 0.9917 0.9223 0.9223 0.8211 0.8211 0.3817
0.7823 0.5002 0.5902 0.6548 0.6548
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23052.60364534
-Hartree energ DENC = -37733.55282989
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.28713242
PAW double counting = 34760.99452882 -34091.42880202
entropy T*S EENTRO = -0.01917599
eigenvalues EBANDS = -2604.86152316
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.09515028 eV
energy without entropy = -444.07597428 energy(sigma->0) = -444.08875828
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 2224
total energy-change (2. order) :-0.1865130E-04 (-0.1011912E-03)
number of electron 325.9999737 magnetization
augmentation part 9.1621779 magnetization
Broyden mixing:
rms(total) = 0.77371E-02 rms(broyden)= 0.77239E-02
rms(prec ) = 0.83339E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2470
4.5079 1.9285 1.9285 2.2504 2.2504 1.7970 1.7970 1.8073 1.2616 1.2616
0.8283 0.8283 0.5646 0.5646 0.9374 0.9374 0.8761 0.8761 0.3817 0.8042
0.8042 0.7426 0.7426 0.5002 0.5893 0.6548
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23052.60364534
-Hartree energ DENC = -37732.71942358
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.28776697
PAW double counting = 34764.26967523 -34094.70248138
entropy T*S EENTRO = -0.01700420
eigenvalues EBANDS = -2605.69922152
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.09516893 eV
energy without entropy = -444.07816473 energy(sigma->0) = -444.08950086
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) : 0.4174291E-04 (-0.2243713E-04)
number of electron 325.9999737 magnetization
augmentation part 9.1607865 magnetization
Broyden mixing:
rms(total) = 0.83400E-02 rms(broyden)= 0.83303E-02
rms(prec ) = 0.89876E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2410
4.8007 1.9479 1.9479 2.4024 2.4024 1.6482 1.6482 1.5609 0.9570 0.9570
0.8284 0.8284 0.5646 0.5646 1.1021 1.1021 1.1027 0.8993 0.8993 0.3817
0.8250 0.8250 0.5002 0.5898 0.7890 0.7158 0.7158
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23052.60364534
-Hartree energ DENC = -37732.39333976
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.28931484
PAW double counting = 34767.98161825 -34098.41564226
entropy T*S EENTRO = -0.01575963
eigenvalues EBANDS = -2606.02683817
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.09512718 eV
energy without entropy = -444.07936755 energy(sigma->0) = -444.08987397
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) : 0.1918656E-03 (-0.5886400E-04)
number of electron 325.9999737 magnetization
augmentation part 9.1617791 magnetization
Broyden mixing:
rms(total) = 0.93509E-02 rms(broyden)= 0.93029E-02
rms(prec ) = 0.10004E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2486
5.2709 1.9358 1.9358 2.4443 2.4443 1.6682 1.6682 1.4373 1.4373 1.2098
1.2098 0.8284 0.8284 0.5646 0.5646 0.9017 0.9017 0.8583 0.8583 0.8692
0.8692 0.8696 0.3817 0.6791 0.6791 0.5002 0.5910 0.5527
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23052.60364534
-Hartree energ DENC = -37731.60939651
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.28694044
PAW double counting = 34765.14875785 -34095.58068800
entropy T*S EENTRO = -0.01112638
eigenvalues EBANDS = -2606.81494227
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.09493532 eV
energy without entropy = -444.08380894 energy(sigma->0) = -444.09122652
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 2224
total energy-change (2. order) : 0.5330801E-03 (-0.8146964E-04)
number of electron 325.9999737 magnetization
augmentation part 9.1628225 magnetization
Broyden mixing:
rms(total) = 0.16261E-01 rms(broyden)= 0.16173E-01
rms(prec ) = 0.17378E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2514
5.4991 2.5959 2.5959 1.9178 1.9178 1.4846 1.4846 1.6005 1.6005 1.2203
1.2203 0.8284 0.8284 1.0147 1.0147 0.5646 0.5646 0.8876 0.8876 0.9057
0.8272 0.8272 0.3817 0.7310 0.7310 0.5002 0.5896 0.6602 0.4077
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23052.60364534
-Hartree energ DENC = -37730.84484347
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.28675707
PAW double counting = 34764.99963264 -34095.43057390
entropy T*S EENTRO = -0.00396795
eigenvalues EBANDS = -2607.58692618
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.09440224 eV
energy without entropy = -444.09043429 energy(sigma->0) = -444.09307959
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.2854898E-03 (-0.6396522E-04)
number of electron 325.9999737 magnetization
augmentation part 9.1620189 magnetization
Broyden mixing:
rms(total) = 0.88014E-02 rms(broyden)= 0.87385E-02
rms(prec ) = 0.93972E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2573
5.4758 2.7795 1.8529 1.8529 2.2305 2.2305 1.4693 1.4693 1.4951 1.4951
0.7867 1.2448 1.0665 1.0665 0.8283 0.8283 0.5646 0.5646 0.8839 0.8839
0.3817 0.8280 0.8280 0.7879 0.7879 0.5002 0.7117 0.5897 0.6170 0.6170
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23052.60364534
-Hartree energ DENC = -37731.37891058
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.28352036
PAW double counting = 34762.88250549 -34093.31366695
entropy T*S EENTRO = -0.01048090
eigenvalues EBANDS = -2607.04317470
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.09468773 eV
energy without entropy = -444.08420683 energy(sigma->0) = -444.09119410
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) :-0.4552249E-03 (-0.1048985E-03)
number of electron 325.9999737 magnetization
augmentation part 9.1617371 magnetization
Broyden mixing:
rms(total) = 0.67460E-02 rms(broyden)= 0.66228E-02
rms(prec ) = 0.70999E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2398
5.2636 1.7912 1.7912 2.7636 2.3932 2.3932 1.5922 1.5922 1.4727 1.4727
0.9595 1.1510 1.0683 1.0683 0.8283 0.8283 0.8821 0.8821 0.5646 0.5646
0.8249 0.8249 0.3817 0.7600 0.7600 0.7737 0.5002 0.5893 0.5991 0.5485
0.5485
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23052.60364534
-Hartree energ DENC = -37732.11896582
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.28135463
PAW double counting = 34759.99769691 -34090.42948958
entropy T*S EENTRO = -0.01602975
eigenvalues EBANDS = -2606.29522889
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.09514295 eV
energy without entropy = -444.07911320 energy(sigma->0) = -444.08979970
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 2120
total energy-change (2. order) :-0.4199479E-03 (-0.5148089E-04)
number of electron 325.9999737 magnetization
augmentation part 9.1621384 magnetization
Broyden mixing:
rms(total) = 0.79253E-02 rms(broyden)= 0.78960E-02
rms(prec ) = 0.84711E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2532
4.8319 2.9621 1.9313 2.5264 2.5264 1.3706 1.3706 1.9187 1.9187 1.2396
1.2396 1.1338 1.1338 0.8282 0.8282 0.5646 0.5646 0.7728 0.7728 0.8829
0.8829 1.0024 0.3817 0.8432 0.8432 0.8075 0.8075 0.5002 0.5896 0.7011
0.7127 0.7127
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23052.60364534
-Hartree energ DENC = -37732.67059390
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.28034567
PAW double counting = 34757.37772497 -34087.81019775
entropy T*S EENTRO = -0.01827499
eigenvalues EBANDS = -2605.74008645
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.09556290 eV
energy without entropy = -444.07728791 energy(sigma->0) = -444.08947124
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.6237818E-03 (-0.1124228E-03)
number of electron 325.9999737 magnetization
augmentation part 9.1632274 magnetization
Broyden mixing:
rms(total) = 0.13163E-01 rms(broyden)= 0.13151E-01
rms(prec ) = 0.14129E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2758
2.7411 3.6879 3.6879 3.2851 2.8186 1.2305 1.2305 1.8432 1.8432 1.2966
1.2966 1.2277 1.2277 0.8284 0.8284 0.8928 0.8928 0.5646 0.5646 1.0776
0.8508 0.8508 0.3817 0.8164 0.8164 0.6621 0.6621 0.5002 0.7436 0.7436
0.7837 0.5895 0.6341
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23052.60364534
-Hartree energ DENC = -37733.72178601
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.28007407
PAW double counting = 34755.83105876 -34086.26512089
entropy T*S EENTRO = -0.02022890
eigenvalues EBANDS = -2604.68570326
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.09618668 eV
energy without entropy = -444.07595778 energy(sigma->0) = -444.08944372
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 2192
total energy-change (2. order) :-0.8057710E-03 (-0.1035157E-03)
number of electron 325.9999737 magnetization
augmentation part 9.1641560 magnetization
Broyden mixing:
rms(total) = 0.19515E-01 rms(broyden)= 0.19512E-01
rms(prec ) = 0.20955E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2401
2.7795 3.6696 3.6696 3.3179 2.8134 1.2264 1.2264 1.8424 1.8424 1.3002
1.3002 1.2317 1.2317 1.0768 0.8284 0.8284 0.8895 0.8895 0.5646 0.5646
0.8500 0.8500 0.8171 0.8171 0.3817 0.7710 0.7447 0.7447 0.6688 0.6688
0.5002 0.5894 0.6156 0.0526
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23052.60364534
-Hartree energ DENC = -37734.58084562
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.28008486
PAW double counting = 34755.11411397 -34085.54923357
entropy T*S EENTRO = -0.02074709
eigenvalues EBANDS = -2603.82588454
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.09699245 eV
energy without entropy = -444.07624536 energy(sigma->0) = -444.09007676
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) : 0.8153963E-04 (-0.1919817E-04)
number of electron 325.9999737 magnetization
augmentation part 9.1645563 magnetization
Broyden mixing:
rms(total) = 0.19015E-01 rms(broyden)= 0.19015E-01
rms(prec ) = 0.20389E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2066
4.2127 2.6405 3.1439 3.1439 2.8408 1.2394 1.2394 1.8400 1.8400 1.2468
1.2468 1.2253 1.2253 0.8284 0.8284 0.8862 0.8862 0.5646 0.5646 1.0711
0.8606 0.8606 0.3817 0.8213 0.8213 0.5002 0.5897 0.7577 0.7437 0.7437
0.7015 0.7015 0.2155 0.4080 0.4080
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23052.60364534
-Hartree energ DENC = -37734.42493477
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.28012790
PAW double counting = 34755.04449769 -34085.47955734
entropy T*S EENTRO = -0.02069035
eigenvalues EBANDS = -2603.98187358
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.09691091 eV
energy without entropy = -444.07622057 energy(sigma->0) = -444.09001413
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) : 0.4061117E-03 (-0.2438982E-04)
number of electron 325.9999737 magnetization
augmentation part 9.1637910 magnetization
Broyden mixing:
rms(total) = 0.15803E-01 rms(broyden)= 0.15802E-01
rms(prec ) = 0.16933E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1773
4.1822 2.6538 3.1647 3.1647 2.8369 1.2383 1.2383 1.8399 1.8399 1.2510
1.2510 1.2252 1.2252 1.0731 0.8284 0.8284 0.8875 0.8875 0.5646 0.5646
0.8607 0.8607 0.8219 0.8219 0.7523 0.7436 0.7436 0.7073 0.7073 0.5897
0.3817 0.5002 0.1465 0.1465 0.4272 0.4272
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23052.60364534
-Hartree energ DENC = -37733.95439474
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.28105343
PAW double counting = 34756.94886651 -34087.38393123
entropy T*S EENTRO = -0.02041562
eigenvalues EBANDS = -2604.45320270
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.09650480 eV
energy without entropy = -444.07608918 energy(sigma->0) = -444.08969960
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 1480
total energy-change (2. order) : 0.1023922E-03 (-0.7129927E-05)
number of electron 325.9999737 magnetization
augmentation part 9.1635755 magnetization
Broyden mixing:
rms(total) = 0.14605E-01 rms(broyden)= 0.14605E-01
rms(prec ) = 0.15658E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1818
4.5348 3.4065 2.0190 2.7953 2.7953 1.3930 1.8201 1.8201 1.0822 1.0822
1.2411 1.2411 1.2054 1.2054 0.8284 0.8284 1.1013 0.9032 0.9032 0.5646
0.5646 0.8599 0.8599 0.3817 0.8042 0.8042 0.5002 0.5897 0.7484 0.7484
0.7158 0.6988 0.6988 0.5214 0.5214 0.4694 0.4694
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23052.60364534
-Hartree energ DENC = -37733.82354918
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.28123984
PAW double counting = 34757.50735057 -34087.94239801
entropy T*S EENTRO = -0.02030805
eigenvalues EBANDS = -2604.58425713
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.09640241 eV
energy without entropy = -444.07609436 energy(sigma->0) = -444.08963306
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 1760
total energy-change (2. order) : 0.3264608E-03 (-0.2370768E-04)
number of electron 325.9999737 magnetization
augmentation part 9.1631484 magnetization
Broyden mixing:
rms(total) = 0.11354E-01 rms(broyden)= 0.11352E-01
rms(prec ) = 0.12184E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2659
6.6407 2.6166 2.6166 2.9841 2.5520 2.5520 1.0820 1.0820 1.7197 1.7197
1.4335 1.4335 1.2147 1.2147 0.6914 0.6914 0.8283 0.8283 1.0728 0.9359
0.9359 0.5646 0.5646 0.8656 0.8656 0.8566 0.8566 0.7938 0.7938 0.3817
0.7150 0.7150 0.5002 0.7093 0.5897 0.6215 0.4320 0.4320
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23052.60364534
-Hartree energ DENC = -37733.33913886
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.28229844
PAW double counting = 34758.64035642 -34089.07549586
entropy T*S EENTRO = -0.01972040
eigenvalues EBANDS = -2605.06989524
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.09607595 eV
energy without entropy = -444.07635555 energy(sigma->0) = -444.08950248
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 2288
total energy-change (2. order) : 0.8314280E-03 (-0.2601397E-03)
number of electron 325.9999737 magnetization
augmentation part 9.1621802 magnetization
Broyden mixing:
rms(total) = 0.80927E-02 rms(broyden)= 0.79953E-02
rms(prec ) = 0.85745E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2646
7.3080 2.7395 2.7395 2.8794 2.5499 2.5499 1.0868 1.0868 1.4597 1.4597
1.5805 1.5805 1.1873 1.1873 0.6974 0.6974 1.1440 0.8284 0.8284 0.9376
0.9376 0.5646 0.5646 0.8009 0.8009 0.8405 0.8405 0.3817 0.7763 0.7763
0.8026 0.8026 0.5002 0.5896 0.6494 0.6480 0.6480 0.4340 0.4340
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23052.60364534
-Hartree energ DENC = -37731.59695180
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.28575445
PAW double counting = 34763.36460181 -34093.80033333
entropy T*S EENTRO = -0.01329234
eigenvalues EBANDS = -2606.82054285
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.09524452 eV
energy without entropy = -444.08195218 energy(sigma->0) = -444.09081374
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) : 0.2591575E-03 (-0.1153353E-03)
number of electron 325.9999737 magnetization
augmentation part 9.1622859 magnetization
Broyden mixing:
rms(total) = 0.10530E-01 rms(broyden)= 0.10465E-01
rms(prec ) = 0.11251E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2500
7.5227 2.7996 2.7996 2.7195 2.6340 2.6340 1.0891 1.0891 1.4729 1.4729
1.4495 1.4495 1.2538 0.7125 0.7125 1.1544 1.1544 0.8285 0.8285 0.8658
0.8658 0.8777 0.8777 0.5646 0.5646 0.8458 0.8458 0.8087 0.8087 0.7846
0.7846 0.3817 0.5002 0.6630 0.5899 0.6165 0.5560 0.5560 0.4322 0.4322
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23052.60364534
-Hartree energ DENC = -37730.99685242
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.28591339
PAW double counting = 34764.12597736 -34094.56115847
entropy T*S EENTRO = -0.00871342
eigenvalues EBANDS = -2607.42567135
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.09498536 eV
energy without entropy = -444.08627194 energy(sigma->0) = -444.09208089
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 1544
total energy-change (2. order) : 0.1652009E-03 (-0.1207458E-04)
number of electron 325.9999737 magnetization
augmentation part 9.1621366 magnetization
Broyden mixing:
rms(total) = 0.11790E-01 rms(broyden)= 0.11776E-01
rms(prec ) = 0.12662E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2224
7.5422 2.8160 2.8160 2.7248 2.6408 2.6408 1.0896 1.0896 1.4771 1.4771
1.4548 1.4548 1.2339 1.1531 1.1531 0.7145 0.7145 0.8284 0.8284 0.8570
0.8570 0.8809 0.8809 0.5646 0.5646 0.8464 0.8464 0.8113 0.8113 0.7838
0.7838 0.3817 0.6644 0.5002 0.5888 0.5776 0.5568 0.5568 0.0865 0.4331
0.4331
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23052.60364534
-Hartree energ DENC = -37730.82626518
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.28556343
PAW double counting = 34763.40962698 -34093.84428323
entropy T*S EENTRO = -0.00725814
eigenvalues EBANDS = -2607.59772357
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.09482016 eV
energy without entropy = -444.08756202 energy(sigma->0) = -444.09240078
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 1096
total energy-change (2. order) : 0.1339770E-03 (-0.1572240E-05)
number of electron 325.9999737 magnetization
augmentation part 9.1622623 magnetization
Broyden mixing:
rms(total) = 0.12715E-01 rms(broyden)= 0.12711E-01
rms(prec ) = 0.13669E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2074
7.6120 2.8603 2.8603 2.6891 2.6891 2.6346 1.0908 1.0908 1.4768 1.4768
1.4713 1.4713 0.7182 0.7182 1.1609 1.1609 1.1932 0.8282 0.8282 0.8450
0.8450 0.8866 0.8866 0.5646 0.5646 0.8482 0.8482 0.8180 0.8180 0.7802
0.7802 0.6716 0.3817 0.5895 0.5850 0.5850 0.5002 0.2548 0.2548 0.5034
0.4350 0.4350
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23052.60364534
-Hartree energ DENC = -37730.72842532
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.28558737
PAW double counting = 34763.40377958 -34093.83836467
entropy T*S EENTRO = -0.00634731
eigenvalues EBANDS = -2607.69643539
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.09468619 eV
energy without entropy = -444.08833888 energy(sigma->0) = -444.09257042
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
eigenvalue-minimisations : 1040
total energy-change (2. order) : 0.8600099E-04 (-0.6867765E-06)
number of electron 325.9999737 magnetization
augmentation part 9.1623023 magnetization
Broyden mixing:
rms(total) = 0.13264E-01 rms(broyden)= 0.13263E-01
rms(prec ) = 0.14264E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1916
7.6455 2.8208 2.8208 2.8165 2.6010 2.6010 1.0889 1.0889 1.5002 1.5002
1.4488 1.4488 1.2140 1.1354 1.1354 0.3762 0.7229 0.7229 0.8282 0.8282
0.8449 0.8449 0.8872 0.8872 0.8502 0.8502 0.5646 0.5646 0.8207 0.8207
0.7777 0.7777 0.3817 0.5002 0.6614 0.5898 0.6217 0.5121 0.5121 0.3610
0.3610 0.4505 0.4505
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23052.60364534
-Hartree energ DENC = -37730.67235536
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.28564494
PAW double counting = 34763.46819768 -34093.90275108
entropy T*S EENTRO = -0.00579651
eigenvalues EBANDS = -2607.75305940
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.09460019 eV
energy without entropy = -444.08880368 energy(sigma->0) = -444.09266802
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
eigenvalue-minimisations : 1088
total energy-change (2. order) :-0.2919574E-04 (-0.1163129E-05)
number of electron 325.9999737 magnetization
augmentation part 9.1621171 magnetization
Broyden mixing:
rms(total) = 0.12206E-01 rms(broyden)= 0.12205E-01
rms(prec ) = 0.13125E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1930
7.4886 2.4503 2.4503 2.7997 2.6591 2.6591 1.6058 1.0859 1.0859 1.5741
1.5741 1.4056 1.4056 1.3067 0.7426 0.7426 1.0685 1.0685 0.8283 0.8283
0.7961 0.7961 0.8934 0.8934 0.8569 0.8569 0.8276 0.8276 0.7804 0.7804
0.5646 0.5646 0.3817 0.5002 0.5900 0.6444 0.6236 0.6000 0.6000 0.5701
0.5701 0.4266 0.4266 0.2928
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23052.60364534
-Hartree energ DENC = -37730.76705125
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.28543596
PAW double counting = 34763.18085256 -34093.61542010
entropy T*S EENTRO = -0.00675355
eigenvalues EBANDS = -2607.65721256
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.09462938 eV
energy without entropy = -444.08787583 energy(sigma->0) = -444.09237820
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 50) ---------------------------------------
eigenvalue-minimisations : 1728
total energy-change (2. order) :-0.2940605E-03 (-0.5438438E-04)
number of electron 325.9999737 magnetization
augmentation part 9.1615457 magnetization
Broyden mixing:
rms(total) = 0.74533E-02 rms(broyden)= 0.73599E-02
rms(prec ) = 0.79091E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3954
6.6502 6.6502 7.3404 2.7973 2.7973 2.4881 1.8589 1.8589 1.5641 1.5641
0.5123 0.5123 0.2771 1.0518 1.0518 0.7801 0.7801 0.6655 0.6655 0.9620
0.9620 0.9986 0.9986 0.8325 0.8325 0.3580 0.3580 0.5468 0.5468 0.8008
0.8008 0.7190 0.7190 0.7523 0.3686 0.3686 0.4360 0.4360 0.5307 0.6216
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23052.60364534
-Hartree energ DENC = -37731.41700155
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.28430985
PAW double counting = 34761.13763434 -34091.57206930
entropy T*S EENTRO = -0.01231710
eigenvalues EBANDS = -2607.00099923
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.09492344 eV
energy without entropy = -444.08260634 energy(sigma->0) = -444.09081774
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 51) ---------------------------------------
eigenvalue-minimisations : 2192
total energy-change (2. order) :-0.4243209E-03 (-0.9142773E-04)
number of electron 325.9999737 magnetization
augmentation part 9.1616532 magnetization
Broyden mixing:
rms(total) = 0.64783E-02 rms(broyden)= 0.63830E-02
rms(prec ) = 0.68644E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3304
8.3146 7.2271 2.7584 2.7584 2.5467 1.2048 1.6988 1.6988 1.3892 1.3892
1.0223 1.0223 1.6076 1.6076 0.6048 0.7587 0.7587 0.8933 0.8933 1.0512
1.0512 0.9609 0.9609 0.5278 0.5278 0.2639 0.2639 0.8293 0.8293 0.4467
0.4467 0.3141 0.7988 0.7988 0.7282 0.7282 0.4468 0.5372 0.5372 0.6713
0.6713
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23052.60364534
-Hartree energ DENC = -37732.25256911
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.28304916
PAW double counting = 34758.45216419 -34088.88634674
entropy T*S EENTRO = -0.01685475
eigenvalues EBANDS = -2606.16031005
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.09534776 eV
energy without entropy = -444.07849301 energy(sigma->0) = -444.08972951
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 52) ---------------------------------------
eigenvalue-minimisations : 2240
total energy-change (2. order) :-0.6258439E-03 (-0.1550539E-03)
number of electron 325.9999737 magnetization
augmentation part 9.1624872 magnetization
Broyden mixing:
rms(total) = 0.11346E-01 rms(broyden)= 0.11316E-01
rms(prec ) = 0.12168E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3437
7.0429 5.4338 5.4338 2.7149 2.6316 2.6316 1.8170 1.8170 1.7516 1.7516
1.5837 1.5837 0.7392 0.7392 0.3115 0.7859 0.7859 0.3270 0.3270 0.9625
0.9625 1.0790 1.0790 0.9292 0.9292 0.4669 0.4669 0.4924 0.4924 0.8256
0.8256 0.3130 0.8223 0.8223 0.7115 0.7115 0.6705 0.6705 0.5486 0.5486
0.4679 0.4273
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23052.60364534
-Hartree energ DENC = -37733.50440888
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.28173265
PAW double counting = 34755.47863800 -34085.91324146
entropy T*S EENTRO = -0.01988273
eigenvalues EBANDS = -2604.90433074
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.09597361 eV
energy without entropy = -444.07609088 energy(sigma->0) = -444.08934603
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 53) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.6281280E-03 (-0.8559238E-04)
number of electron 325.9999737 magnetization
augmentation part 9.1633843 magnetization
Broyden mixing:
rms(total) = 0.16456E-01 rms(broyden)= 0.16452E-01
rms(prec ) = 0.17641E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4041
11.2887 7.0618 2.5645 2.5645 2.7252 2.4183 2.4183 1.1077 1.1077 2.0069
2.0069 1.5461 1.5461 0.6480 0.6480 0.8183 0.8183 1.0013 1.0013 0.3348
0.3348 0.9389 0.9389 0.9335 0.9335 0.8435 0.8435 0.4021 0.4021 0.5570
0.5570 0.7878 0.7878 0.7163 0.7163 0.7439 0.6848 0.5497 0.5497 0.3141
0.3904 0.3904 0.4289
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23052.60364534
-Hartree energ DENC = -37734.18840288
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.28130312
PAW double counting = 34754.37798214 -34084.81306647
entropy T*S EENTRO = -0.02050221
eigenvalues EBANDS = -2604.21943498
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.09660173 eV
energy without entropy = -444.07609952 energy(sigma->0) = -444.08976766
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 54) ---------------------------------------
eigenvalue-minimisations : 2216
total energy-change (2. order) :-0.1013585E-02 (-0.8722753E-04)
number of electron 325.9999737 magnetization
augmentation part 9.1646683 magnetization
Broyden mixing:
rms(total) = 0.23426E-01 rms(broyden)= 0.23424E-01
rms(prec ) = 0.25109E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3456
6.2242 6.2242 7.0018 2.4144 2.4144 2.7044 2.4786 2.4786 1.8636 1.8636
1.5519 1.5519 0.5406 0.6482 0.6482 0.8065 0.8065 0.9958 0.9958 0.2556
0.2556 0.9383 0.9383 0.9242 0.9242 0.8622 0.8622 0.3413 0.3413 0.5511
0.5511 0.2619 0.2619 0.8111 0.8111 0.7585 0.7064 0.7064 0.3234 0.5485
0.5485 0.3965 0.4696 0.6421
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23052.60364534
-Hartree energ DENC = -37735.21978835
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.28040760
PAW double counting = 34752.51408774 -34082.94947142
entropy T*S EENTRO = -0.02087670
eigenvalues EBANDS = -2603.18749373
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.09761532 eV
energy without entropy = -444.07673861 energy(sigma->0) = -444.09065642
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 55) ---------------------------------------
eigenvalue-minimisations : 1728
total energy-change (2. order) :-0.3660465E-03 (-0.2739872E-04)
number of electron 325.9999737 magnetization
augmentation part 9.1652602 magnetization
Broyden mixing:
rms(total) = 0.25861E-01 rms(broyden)= 0.25860E-01
rms(prec ) = 0.27708E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6340
21.1597 6.2579 4.1183 2.4953 2.2905 1.7226 1.7226 1.7934 1.7934 1.7668
1.0455 1.0455 0.7793 0.7793 1.2095 1.2095 0.2142 1.0734 1.0734 0.9453
0.9453 0.9275 0.0346 0.6729 0.6729 0.1012 0.4276 0.4276 0.5783 0.5783
0.7496 0.7496 0.7056 0.7056 0.5544 0.5544 0.3866 0.3866 0.3157 0.3884
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23052.60364534
-Hartree energ DENC = -37735.49879698
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.28037289
PAW double counting = 34752.33966676 -34082.77522900
entropy T*S EENTRO = -0.02092171
eigenvalues EBANDS = -2602.90859287
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.09798137 eV
energy without entropy = -444.07705965 energy(sigma->0) = -444.09100746
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 56) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) :-0.7977030E-03 (-0.2841510E-04)
number of electron 325.9999737 magnetization
augmentation part 9.1660996 magnetization
Broyden mixing:
rms(total) = 0.29912E-01 rms(broyden)= 0.29912E-01
rms(prec ) = 0.32052E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9140
34.7468 6.2494 2.2640 2.2640 2.4939 2.1469 2.1469 0.9758 0.9758 1.4664
1.4664 1.5490 1.5490 1.3237 1.3237 0.7371 0.7371 1.0653 1.0653 0.9464
0.9464 0.0497 0.6714 0.6714 0.0009 0.9194 0.5794 0.5794 0.7609 0.7609
0.6710 0.6710 0.6001 0.6001 0.3415 0.3415 0.2241 0.4495 0.4495 0.3103
0.3819
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23052.60364534
-Hartree energ DENC = -37736.05775755
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.27932624
PAW double counting = 34749.99935186 -34080.43512873
entropy T*S EENTRO = -0.02097634
eigenvalues EBANDS = -2602.34911409
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.09877907 eV
energy without entropy = -444.07780273 energy(sigma->0) = -444.09178696
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 57) ---------------------------------------
eigenvalue-minimisations : 1388
total energy-change (2. order) : 0.3260604E-05 (-0.5865886E-05)
number of electron 325.9999737 magnetization
augmentation part 9.1660996 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23052.60364534
-Hartree energ DENC = -37736.04639925
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.27930206
PAW double counting = 34749.97221326 -34080.40797725
entropy T*S EENTRO = -0.02097558
eigenvalues EBANDS = -2602.36045860
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.09877581 eV
energy without entropy = -444.07780023 energy(sigma->0) = -444.09178395
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.5201 0.7089 0.7167
(the norm of the test charge is 1.0000)
1 -89.7436 2 -89.7853 3 -89.7418 4 -89.7613 5 -89.9420
6 -89.9153 7 -89.6113 8 -90.0809 9 -89.6259 10 -90.0738
11 -90.9028 12 -89.7145 13 -89.7698 14 -89.7275 15 -89.8255
16 -89.8622 17 -89.9097 18 -89.7490 19 -90.0680 20 -89.7603
21 -90.0776 22 -89.7408 23 -89.8004 24 -89.7443 25 -89.7486
26 -90.0915 27 -89.9529 28 -89.5963 29 -90.0841 30 -89.6244
31 -90.0766 32 -89.7190 33 -89.7700 34 -89.7244 35 -89.8182
36 -89.8522 37 -90.0939 38 -89.7907 39 -90.0673 40 -89.7991
41 -90.0801 42 -90.8522 43 -76.7862 44 -76.7227 45 -76.8681
46 -76.8703 47 -76.6249 48 -76.1440 49 -76.8694 50 -76.8697
51 -76.4798 52 -76.7229 53 -76.8634 54 -76.8690 55 -76.6574
56 -76.8074 57 -76.8708 58 -76.8657 59 -39.8948 60 -40.1732
61 -40.2046 62 -39.8040 63 -39.9256 64 -40.2016 65 -40.1762
66 -40.3934 67 -39.8393 68 -40.1821 69 -40.2006 70 -39.8191
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.181 26.766 0.002 0.001 0.000 0.003 0.002 0.000
26.766 37.354 0.002 0.002 0.000 0.004 0.003 0.000
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 29006.38929-34497.47280 28543.62144 158.67035 -77.13266 -17.46387
Hartree 33426.68931-28192.66424 32494.95481 95.31383 -49.56553 1.51483
E(xc) -1327.96297 -1328.83777 -1326.89170 0.18970 -0.09302 -0.10596
Local -66696.53676 58428.46187-65265.65994 -251.83816 112.85003 7.89829
n-local 897.35760 909.90171 909.38143 1.24585 -2.05625 1.50343
augment -22.91716 -21.19752 -24.10003 -0.51858 1.90611 1.56253
Kinetic 4574.22640 4532.54315 4502.60765 -3.40419 17.42257 2.75434
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 1.8023640 -24.7089296 -21.5296821 -0.3411925 3.3312420 -2.3364006
in kB 1.3729637 -18.8222049 -16.4003903 -0.2599059 2.5375976 -1.7797700
external PRESSURE = -11.2832105 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
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
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
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POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50350 7.78433 0.68184 -0.000439 -0.002026 0.002090
6.50736 9.75613 4.81686 0.006918 -0.010827 0.014667
0.75527 7.78036 2.08855 0.002521 -0.005987 0.001472
0.75760 9.70715 3.44409 -0.007101 0.004459 -0.016174
6.56942 13.71338 4.72797 0.015739 0.236776 0.191733
0.78965 13.60947 3.32439 -0.010200 0.044854 -0.073012
6.49708 11.61540 0.71519 -0.027540 0.006331 0.029839
6.47558 5.81175 4.79089 0.003406 0.012058 -0.008587
0.76009 11.60945 2.08531 0.002875 -0.000565 -0.023270
0.72744 5.79336 3.40269 0.001777 0.006473 0.008467
2.58842 16.62416 5.67698 0.232987 0.633877 -1.174346
6.50576 7.79673 6.11984 0.004372 -0.001039 -0.001416
6.50794 9.72396 10.17592 0.000254 0.012308 0.022385
0.75689 7.81500 7.52100 0.001104 -0.004417 0.010236
0.76512 9.79858 8.80638 -0.003679 -0.030423 -0.019750
6.52337 13.60101 10.28950 -0.206284 0.045521 0.054994
0.76519 13.64601 8.94525 0.011235 1.557129 -0.488555
6.51888 11.75471 6.08564 -0.008549 -0.019449 0.030786
6.47572 5.79240 10.21535 0.004954 0.008744 -0.012448
0.76621 11.78317 7.49438 -0.029862 -0.215187 -0.107603
0.72908 5.81779 8.83241 0.005701 0.009910 0.005429
2.67151 7.78428 0.68297 0.002754 -0.001729 0.000233
2.67788 9.74356 4.80989 -0.008903 -0.001695 0.006015
4.58803 7.78673 2.08762 0.001105 0.002703 0.007583
4.59506 9.71509 3.44373 0.005440 0.010058 0.002373
2.69972 13.64186 4.69221 0.008939 0.436670 0.227468
4.64419 13.67199 3.36846 0.036147 -0.022369 -0.164525
2.69497 11.61072 0.73048 0.023173 0.021561 0.024609
2.64323 5.80504 4.78955 0.005555 0.011492 -0.014691
4.60402 11.64818 2.13181 0.001382 -0.060844 -0.043080
4.55967 5.79871 3.40287 0.005586 0.009172 0.012344
2.66999 7.78885 6.11915 0.000747 0.004694 0.001083
2.68249 9.72553 10.18029 -0.002111 0.011433 0.025462
4.58761 7.80303 7.51371 0.003959 -0.001771 0.001697
4.59478 9.77772 8.80246 -0.002317 0.000101 -0.013286
2.68761 13.59385 10.30927 0.038231 0.064020 0.004554
4.58968 13.67651 8.91344 -0.045570 0.163298 0.048502
2.68492 11.72896 6.09296 0.006673 -0.000091 0.076325
2.64430 5.79247 10.21661 0.004029 0.007535 -0.011538
4.60241 11.76073 7.49278 0.007686 0.022099 -0.013590
4.55956 5.81157 8.83148 0.004803 0.007729 0.008611
4.62190 16.71449 8.05594 -0.129681 0.114893 -0.337593
2.63467 14.99617 5.68658 0.528519 -0.300776 -0.518559
0.86202 14.93337 2.28306 -0.028905 -0.039449 0.060624
2.55988 4.50536 5.86203 0.003275 -0.000545 0.007909
0.64252 4.48510 2.34086 -0.000389 -0.010927 -0.012930
2.77634 14.92237 0.50402 0.017013 -0.098445 -0.072204
0.91060 15.17916 8.28013 -0.179660 0.283716 -0.279437
2.55941 4.48778 0.44514 -0.001302 -0.011642 0.009714
0.64522 4.53358 7.74219 -0.002035 -0.013245 -0.011927
6.57132 15.03804 5.73995 -0.054770 -0.142469 -0.129886
4.71918 14.94647 2.26796 -0.090054 -0.019464 0.180520
6.39042 4.51442 5.86602 0.001111 -0.005651 0.008007
4.47664 4.49116 2.33964 0.000573 -0.003507 -0.008875
6.60631 14.93631 0.47790 0.074685 -0.078982 -0.095424
4.54145 15.09614 8.04189 -0.057596 -0.416405 0.140790
6.39188 4.48798 0.44416 -0.001170 -0.009343 0.011100
4.47519 4.52443 7.74484 0.000233 -0.012103 -0.013052
0.09492 15.03756 1.63137 0.011222 -0.018142 0.010353
7.15073 4.43065 6.51837 0.000528 0.001007 -0.003587
1.40104 4.39511 1.68897 0.000421 0.000409 0.001604
2.00965 15.03549 1.15481 0.007338 -0.002794 -0.033213
0.42478 15.90584 7.77277 0.392768 -1.525821 0.947788
7.14985 4.39868 1.09706 0.000581 -0.001295 -0.004471
1.40697 4.44137 7.09270 0.001111 -0.001218 0.000858
7.25935 15.73654 5.71502 -0.091273 -0.102951 -0.185058
3.93713 15.05124 1.63153 0.014656 -0.029789 0.027289
3.31894 4.42058 6.51529 0.002504 0.001071 -0.004602
5.23481 4.40086 1.68715 -0.000782 0.001424 0.003878
5.84534 15.03608 1.13877 -0.023238 -0.003829 -0.012216
3.31823 4.39877 1.09686 -0.000178 0.000668 -0.001734
5.23630 4.43716 7.09370 0.001578 -0.002493 0.001386
3.41299 18.86228 7.01059 -0.600525 3.042175 0.716923
3.55475 17.39563 6.86587 0.537377 -0.090432 -0.682983
6.12549 17.13598 7.81406 0.493898 0.220857 -0.100582
2.57728 17.24744 4.18214 0.178935 -0.839481 0.699178
4.21537 17.23886 9.49419 -0.109400 0.098005 0.161088
1.08253 16.88457 6.10365 -1.465159 0.381516 0.458049
3.30379 19.92411 7.19647 0.001269 -2.187481 0.049980
4.32768 18.43974 5.52894 0.469028 -1.149645 0.378208
-----------------------------------------------------------------------------------
total drift: 0.042327 -0.015950 0.081858
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.0987758077 eV
energy without entropy= -444.0778002308 energy(sigma->0) = -444.09178395
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 11.4 %
volume of typ 2: 1.2 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.724 0.925 0.057 1.706
2 0.723 0.927 0.061 1.712
3 0.724 0.926 0.057 1.707
4 0.723 0.932 0.062 1.718
5 0.704 0.920 0.160 1.784
6 0.708 0.931 0.152 1.790
7 0.726 0.939 0.059 1.724
8 0.706 0.915 0.148 1.770
9 0.725 0.940 0.060 1.725
10 0.706 0.917 0.149 1.772
11 0.628 0.945 0.478 2.051
12 0.725 0.927 0.057 1.709
13 0.723 0.931 0.062 1.716
14 0.725 0.924 0.057 1.706
15 0.723 0.920 0.060 1.704
16 0.710 0.928 0.151 1.788
17 0.703 0.905 0.161 1.769
18 0.725 0.921 0.056 1.702
19 0.706 0.918 0.149 1.773
20 0.726 0.923 0.056 1.705
21 0.706 0.916 0.149 1.771
22 0.724 0.925 0.057 1.706
23 0.723 0.928 0.061 1.712
24 0.724 0.925 0.057 1.706
25 0.723 0.933 0.062 1.719
26 0.706 0.911 0.154 1.771
27 0.709 0.922 0.150 1.781
28 0.726 0.940 0.059 1.725
29 0.706 0.915 0.148 1.770
30 0.726 0.935 0.058 1.720
31 0.706 0.916 0.148 1.771
32 0.725 0.927 0.057 1.709
33 0.723 0.930 0.062 1.715
34 0.725 0.926 0.057 1.708
35 0.723 0.923 0.060 1.707
36 0.709 0.925 0.151 1.785
37 0.704 0.906 0.157 1.768
38 0.724 0.924 0.057 1.705
39 0.706 0.918 0.149 1.773
40 0.724 0.919 0.056 1.698
41 0.706 0.916 0.149 1.771
42 0.627 0.963 0.500 2.090
43 1.240 2.958 0.005 4.203
44 1.247 2.934 0.009 4.190
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.247 2.934 0.009 4.190
48 1.230 2.938 0.007 4.175
49 1.247 2.932 0.009 4.188
50 1.247 2.933 0.009 4.189
51 1.243 2.940 0.009 4.192
52 1.246 2.935 0.009 4.190
53 1.247 2.932 0.009 4.188
54 1.247 2.932 0.009 4.188
55 1.247 2.933 0.009 4.189
56 1.237 2.969 0.005 4.211
57 1.247 2.932 0.009 4.188
58 1.247 2.933 0.009 4.188
59 0.136 0.006 0.000 0.142
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.136 0.006 0.000 0.142
63 0.135 0.005 0.000 0.140
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.146 0.006 0.000 0.152
67 0.135 0.006 0.000 0.142
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.136 0.006 0.000 0.142
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.113 0.005 0.000 0.118
74 1.010 2.041 0.008 3.059
75 1.473 3.759 0.006 5.238
76 1.476 3.736 0.006 5.218
77 1.475 3.750 0.006 5.231
78 1.471 3.775 0.005 5.251
79 1.473 3.725 0.004 5.203
80 1.500 3.577 0.002 5.080
--------------------------------------------------
tot 61.78 110.30 4.99 177.07
total amount of memory used by VASP MPI-rank0 810214. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9199. kBytes
fftplans : 75476. kBytes
grid : 187729. kBytes
one-center: 245. kBytes
wavefun : 507565. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 905.302
User time (sec): 902.498
System time (sec): 2.804
Elapsed time (sec): 905.427
Maximum memory used (kb): 1645088.
Average memory used (kb): N/A
Minor page faults: 264008
Major page faults: 0
Voluntary context switches: 10831