iterations/neb0_image01_iter18_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 12:05:26
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 0.848 0.307 0.063- 13 2.36 3 2.38 24 2.38 19 2.38
2 0.848 0.385 0.445- 12 2.36 4 2.36 25 2.36 18 2.37
3 0.098 0.307 0.193- 4 2.36 1 2.38 22 2.38 10 2.38
4 0.098 0.383 0.318- 9 2.34 2 2.36 3 2.36 23 2.36
5 0.854 0.541 0.435- 51 1.66 6 2.35 27 2.35 18 2.39
6 0.103 0.537 0.309- 44 1.69 5 2.35 26 2.36 9 2.36
7 0.849 0.458 0.065- 13 2.34 16 2.36 30 2.36 9 2.36
8 0.844 0.229 0.442- 53 1.69 10 2.36 31 2.36 12 2.39
9 0.099 0.458 0.193- 4 2.34 6 2.36 28 2.36 7 2.36
10 0.094 0.228 0.314- 46 1.69 8 2.36 29 2.36 3 2.38
11 0.348 0.658 0.521- 76 1.59 78 1.62 43 1.63 74 1.69
12 0.848 0.307 0.564- 2 2.36 34 2.37 14 2.37 8 2.39
13 0.849 0.383 0.939- 7 2.34 35 2.36 1 2.36 15 2.36
14 0.098 0.307 0.693- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.099 0.385 0.812- 14 2.36 33 2.36 13 2.36 20 2.37
16 0.849 0.537 0.949- 55 1.68 17 2.35 7 2.36 37 2.36
17 0.098 0.540 0.823- 48 1.66 16 2.35 36 2.36 20 2.39
18 0.850 0.464 0.563- 2 2.37 20 2.37 40 2.38 5 2.39
19 0.844 0.228 0.943- 57 1.69 41 2.36 21 2.36 1 2.38
20 0.099 0.464 0.693- 15 2.37 18 2.37 38 2.38 17 2.39
21 0.094 0.229 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.348 0.307 0.063- 33 2.36 24 2.38 3 2.38 39 2.38
23 0.348 0.385 0.444- 32 2.36 4 2.36 25 2.36 38 2.37
24 0.598 0.307 0.193- 25 2.36 22 2.38 1 2.38 31 2.38
25 0.598 0.383 0.318- 30 2.34 24 2.36 2 2.36 23 2.36
26 0.355 0.539 0.433- 43 1.66 27 2.35 6 2.36 38 2.39
27 0.605 0.537 0.307- 52 1.68 26 2.35 5 2.35 30 2.35
28 0.349 0.458 0.066- 33 2.34 36 2.35 9 2.36 30 2.36
29 0.344 0.229 0.442- 45 1.69 10 2.36 31 2.36 32 2.39
30 0.599 0.458 0.193- 25 2.34 27 2.35 7 2.36 28 2.36
31 0.594 0.228 0.314- 54 1.69 8 2.36 29 2.36 24 2.38
32 0.348 0.307 0.564- 23 2.36 14 2.37 34 2.37 29 2.39
33 0.348 0.383 0.939- 28 2.34 22 2.36 15 2.36 35 2.36
34 0.598 0.307 0.693- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.599 0.385 0.813- 34 2.36 13 2.36 33 2.36 40 2.37
36 0.347 0.536 0.950- 47 1.68 37 2.35 28 2.35 17 2.36
37 0.597 0.539 0.824- 56 1.65 36 2.35 16 2.36 40 2.39
38 0.349 0.463 0.564- 23 2.37 40 2.37 20 2.38 26 2.39
39 0.344 0.228 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.600 0.464 0.693- 35 2.37 38 2.37 18 2.38 37 2.39
41 0.594 0.229 0.815- 58 1.69 19 2.36 39 2.36 34 2.39
42 0.604 0.658 0.741- 77 1.60 75 1.61 56 1.63 74 1.69
43 0.363 0.593 0.518- 11 1.63 26 1.66
44 0.112 0.590 0.213- 59 1.01 6 1.69
45 0.333 0.178 0.542- 68 1.01 29 1.69
46 0.083 0.177 0.216- 61 1.00 10 1.69
47 0.361 0.589 0.046- 62 1.01 36 1.68
48 0.112 0.596 0.743- 63 0.98 17 1.66
49 0.333 0.176 0.041- 71 1.00 39 1.69
50 0.083 0.178 0.715- 65 1.01 21 1.69
51 0.842 0.596 0.517- 66 0.98 5 1.66
52 0.614 0.589 0.210- 67 1.01 27 1.68
53 0.833 0.178 0.542- 60 1.01 8 1.69
54 0.583 0.176 0.216- 69 1.00 31 1.69
55 0.862 0.589 0.044- 70 1.01 16 1.68
56 0.591 0.594 0.743- 42 1.63 37 1.65
57 0.833 0.176 0.041- 64 1.00 19 1.69
58 0.583 0.178 0.715- 72 1.01 41 1.69
59 0.012 0.593 0.153- 44 1.01
60 0.933 0.175 0.602- 53 1.01
61 0.182 0.173 0.156- 46 1.00
62 0.261 0.593 0.106- 47 1.01
63 0.017 0.622 0.739- 48 0.98
64 0.932 0.173 0.101- 57 1.00
65 0.183 0.175 0.655- 50 1.01
66 0.940 0.621 0.519- 51 0.98
67 0.512 0.593 0.151- 52 1.01
68 0.432 0.174 0.602- 45 1.01
69 0.682 0.173 0.156- 54 1.00
70 0.762 0.593 0.105- 55 1.01
71 0.432 0.173 0.101- 49 1.00
72 0.683 0.175 0.655- 58 1.01
73 0.458 0.726 0.640- 74 1.05
74 0.471 0.685 0.633- 73 1.05 42 1.69 11 1.69
75 0.808 0.672 0.721- 42 1.61
76 0.391 0.680 0.387- 11 1.59
77 0.562 0.681 0.875- 42 1.60
78 0.142 0.671 0.538- 11 1.62
79 0.421 0.793 0.668- 80 1.65
80 0.579 0.796 0.566- 79 1.65
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)
0.847813710 0.306655840 0.063416720
0.848074790 0.385019010 0.444732920
0.097646850 0.306688090 0.193227830
0.098001660 0.382911130 0.318076640
0.853681220 0.540679570 0.434767360
0.103298780 0.537093960 0.308533910
0.849150360 0.457901060 0.065140580
0.844156200 0.228836970 0.441992300
0.099054140 0.458108390 0.193083870
0.094221360 0.228199430 0.314246450
0.347607020 0.657585000 0.520878160
0.847645440 0.307314260 0.564203750
0.849062130 0.383026960 0.938981320
0.097729430 0.307380380 0.693137300
0.098903210 0.385277700 0.811960640
0.849350330 0.536621410 0.949190160
0.097786300 0.540398980 0.822917830
0.849707130 0.463849380 0.562899320
0.844124850 0.228089210 0.942792090
0.098681260 0.463907380 0.693016290
0.094118860 0.228863180 0.815006890
0.347573850 0.306612890 0.063441330
0.348405200 0.384770360 0.444388060
0.597675280 0.306547250 0.192997670
0.598474360 0.382764130 0.317705870
0.355376800 0.539039100 0.433269210
0.605362600 0.536874640 0.307147820
0.348686660 0.457819220 0.065562340
0.344339990 0.228740300 0.441951300
0.599471180 0.457901070 0.192543290
0.594272780 0.228049870 0.313983740
0.347790560 0.307183430 0.564248870
0.348432970 0.383000630 0.939185360
0.597763710 0.307379190 0.693267340
0.598759500 0.385174960 0.812577460
0.347483680 0.536496490 0.950026430
0.596953590 0.539093890 0.824327000
0.349206320 0.463209540 0.563739490
0.343968280 0.228049810 0.942859020
0.599607640 0.463572780 0.692625240
0.594063240 0.228855890 0.815132430
0.604267250 0.658345300 0.740836920
0.363335320 0.593337270 0.518408580
0.111518550 0.589500140 0.212903890
0.333301900 0.177618620 0.541596350
0.083149420 0.176552600 0.216055290
0.360652060 0.588566960 0.045969630
0.111837160 0.595988420 0.742679910
0.333109800 0.176426470 0.041101390
0.083341610 0.177860450 0.715009180
0.842435380 0.595780810 0.517001400
0.613723790 0.588697130 0.210179430
0.833301500 0.177780150 0.541819350
0.583348080 0.176368330 0.215882250
0.862107730 0.589068160 0.044308030
0.591139120 0.594168330 0.742612980
0.833370340 0.176482160 0.041093190
0.583258080 0.177889720 0.715050150
0.011779860 0.593082670 0.152594390
0.932574920 0.174525980 0.602026910
0.182154070 0.173083830 0.155879900
0.261164150 0.593133300 0.106108890
0.016833330 0.622099840 0.738756970
0.932236870 0.173148290 0.101457930
0.182658060 0.174532130 0.654891100
0.939764510 0.620831580 0.518839060
0.512469470 0.592804100 0.151159510
0.432471420 0.174356540 0.601857760
0.682244440 0.172969370 0.155572480
0.762083970 0.593061700 0.104651960
0.432147390 0.172995480 0.101276480
0.682585960 0.174618850 0.654906440
0.458230090 0.725780590 0.640295160
0.471222770 0.684558290 0.633113690
0.807841140 0.672150310 0.721157520
0.391221290 0.680061970 0.386932120
0.561790100 0.681042930 0.874888050
0.142294600 0.670580860 0.537932500
0.420679480 0.793266740 0.668367890
0.578914460 0.795775270 0.565895100
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)
0.84781371 0.30665584 0.06341672
0.84807479 0.38501901 0.44473292
0.09764685 0.30668809 0.19322783
0.09800166 0.38291113 0.31807664
0.85368122 0.54067957 0.43476736
0.10329878 0.53709396 0.30853391
0.84915036 0.45790106 0.06514058
0.84415620 0.22883697 0.44199230
0.09905414 0.45810839 0.19308387
0.09422136 0.22819943 0.31424645
0.34760702 0.65758500 0.52087816
0.84764544 0.30731426 0.56420375
0.84906213 0.38302696 0.93898132
0.09772943 0.30738038 0.69313730
0.09890321 0.38527770 0.81196064
0.84935033 0.53662141 0.94919016
0.09778630 0.54039898 0.82291783
0.84970713 0.46384938 0.56289932
0.84412485 0.22808921 0.94279209
0.09868126 0.46390738 0.69301629
0.09411886 0.22886318 0.81500689
0.34757385 0.30661289 0.06344133
0.34840520 0.38477036 0.44438806
0.59767528 0.30654725 0.19299767
0.59847436 0.38276413 0.31770587
0.35537680 0.53903910 0.43326921
0.60536260 0.53687464 0.30714782
0.34868666 0.45781922 0.06556234
0.34433999 0.22874030 0.44195130
0.59947118 0.45790107 0.19254329
0.59427278 0.22804987 0.31398374
0.34779056 0.30718343 0.56424887
0.34843297 0.38300063 0.93918536
0.59776371 0.30737919 0.69326734
0.59875950 0.38517496 0.81257746
0.34748368 0.53649649 0.95002643
0.59695359 0.53909389 0.82432700
0.34920632 0.46320954 0.56373949
0.34396828 0.22804981 0.94285902
0.59960764 0.46357278 0.69262524
0.59406324 0.22885589 0.81513243
0.60426725 0.65834530 0.74083692
0.36333532 0.59333727 0.51840858
0.11151855 0.58950014 0.21290389
0.33330190 0.17761862 0.54159635
0.08314942 0.17655260 0.21605529
0.36065206 0.58856696 0.04596963
0.11183716 0.59598842 0.74267991
0.33310980 0.17642647 0.04110139
0.08334161 0.17786045 0.71500918
0.84243538 0.59578081 0.51700140
0.61372379 0.58869713 0.21017943
0.83330150 0.17778015 0.54181935
0.58334808 0.17636833 0.21588225
0.86210773 0.58906816 0.04430803
0.59113912 0.59416833 0.74261298
0.83337034 0.17648216 0.04109319
0.58325808 0.17788972 0.71505015
0.01177986 0.59308267 0.15259439
0.93257492 0.17452598 0.60202691
0.18215407 0.17308383 0.15587990
0.26116415 0.59313330 0.10610889
0.01683333 0.62209984 0.73875697
0.93223687 0.17314829 0.10145793
0.18265806 0.17453213 0.65489110
0.93976451 0.62083158 0.51883906
0.51246947 0.59280410 0.15115951
0.43247142 0.17435654 0.60185776
0.68224444 0.17296937 0.15557248
0.76208397 0.59306170 0.10465196
0.43214739 0.17299548 0.10127648
0.68258596 0.17461885 0.65490644
0.45823009 0.72578059 0.64029516
0.47122277 0.68455829 0.63311369
0.80784114 0.67215031 0.72115752
0.39122129 0.68006197 0.38693212
0.56179010 0.68104293 0.87488805
0.14229460 0.67058086 0.53793250
0.42067948 0.79326674 0.66836789
0.57891446 0.79577527 0.56589510
position of ions in cartesian coordinates (Angst):
6.49688124 7.76642714 0.68726348
6.49888192 9.75106845 4.81968628
0.74827758 7.76724390 2.09406023
0.75099652 9.69768386 3.44707925
6.54184456 13.69335893 4.71168692
0.79158888 13.60254905 3.34366220
6.50712412 11.59689383 0.70594540
6.46885338 5.79557087 4.78998547
0.75906178 11.60214471 2.09250010
0.72202770 5.77942440 3.40557048
2.66374735 16.65412923 5.64489205
6.49559177 7.78310241 6.11442273
6.50644801 9.70061739 10.17598470
0.74891040 7.78477698 7.51170914
0.75790519 9.75762009 8.79942857
6.50865651 13.59058115 10.28662055
0.74934620 13.68625265 8.91817448
6.51139071 11.74754217 6.10028628
6.46861314 5.77663295 10.21728301
0.75620436 11.74901109 7.51039772
0.72124224 5.79623467 8.83244157
2.66349317 7.76533937 0.68753019
2.66986389 9.74477109 4.81594895
4.58004544 7.76367696 2.09156593
4.58616887 9.69396091 3.44306112
2.72328796 13.65181205 4.69545108
4.63895414 13.59699451 3.32864078
2.67202074 11.59482113 0.71051612
2.63871178 5.79312259 4.78954115
4.59380760 11.59689408 2.08664169
4.55397174 5.77563662 3.40272343
2.66515384 7.77978898 6.11491171
2.67007669 9.69995056 10.17819593
4.58072309 7.78474684 7.51311841
4.58835392 9.75501807 8.80611320
2.66280219 13.58741741 10.29568343
4.57451506 13.65319968 8.93344602
2.67600295 11.73133745 6.10939143
2.63586333 5.77563510 10.21800834
4.59485331 11.74053694 7.50615981
4.55236601 5.79605004 8.83380208
4.63056036 16.67338474 8.02864232
2.78427489 15.02697837 5.61812857
0.85457780 14.92979845 2.30729481
2.55412579 4.49840469 5.86942046
0.63718232 4.47140646 2.34144735
2.76371280 14.90616454 0.49818483
0.85701934 15.09412192 8.04861528
2.55265371 4.46821206 0.44542645
0.63865509 4.50452933 7.74874039
6.45566656 15.08886395 5.60287859
4.70302678 14.90946125 2.27776913
6.38567272 4.50249563 5.87183717
4.47025467 4.46673960 2.33957207
6.60641775 14.91885803 0.48017764
4.52995819 15.04802596 8.04788994
6.38620025 4.46962248 0.44533758
4.46956499 4.50527063 7.74918439
0.09027025 15.02053032 1.65370508
7.14641487 4.42007987 6.52432215
1.39586485 4.38355570 1.68931101
2.00132700 15.02181258 1.14992963
0.12899549 15.75542497 8.00610136
7.14382436 4.38518822 1.09952597
1.39972698 4.42023563 7.09722512
7.20150942 15.72330476 5.62279379
3.92710480 15.01347520 1.63815491
3.31407174 4.41578860 6.52248903
5.22810737 4.38065686 1.68597941
5.83992567 15.01999923 1.13414050
3.31158866 4.38131813 1.09755955
5.23072447 4.42243192 7.09739137
3.51146300 18.38126438 6.93904513
3.61102721 17.33726016 6.86121767
6.19056744 17.02301318 7.81537155
2.99796787 17.22338546 4.19328399
4.30505372 17.24822945 9.48138927
1.09041775 16.98326498 5.82971436
3.22370892 20.09043211 7.24327660
4.43627940 20.15396364 6.13275233
--------------------------------------------------------------------------------------------------------
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 810234. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9219. 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 2360
Maximum index for augmentation-charges 4212 (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) : 0.2087774E+04 (-0.1160584E+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 = 21703.76911639
-Hartree energ DENC = -35888.39146436
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.63117877
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00275519
eigenvalues EBANDS = -537.32537403
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2087.77356485 eV
energy without entropy = 2087.77080966 energy(sigma->0) = 2087.77264645
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.2228993E+04 (-0.2141464E+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 = 21703.76911639
-Hartree energ DENC = -35888.39146436
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.63117877
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00659785
eigenvalues EBANDS = -2766.32236732
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.21958578 eV
energy without entropy = -141.22618363 energy(sigma->0) = -141.22178507
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.3206322E+03 (-0.3167155E+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 = 21703.76911639
-Hartree energ DENC = -35888.39146436
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.63117877
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.00243813
eigenvalues EBANDS = -3086.94553436
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -461.85178881 eV
energy without entropy = -461.84935068 energy(sigma->0) = -461.85097610
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.1377916E+02 (-0.1361508E+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 = 21703.76911639
-Hartree energ DENC = -35888.39146436
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.63117877
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02811867
eigenvalues EBANDS = -3100.69901016
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.63094515 eV
energy without entropy = -475.60282647 energy(sigma->0) = -475.62157225
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2108
total energy-change (2. order) :-0.4602673E+00 (-0.4599606E+00)
number of electron 325.9999828 magnetization
augmentation part 12.3484435 magnetization
Broyden mixing:
rms(total) = 0.43376E+01 rms(broyden)= 0.43345E+01
rms(prec ) = 0.45433E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21703.76911639
-Hartree energ DENC = -35888.39146436
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.63117877
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02873439
eigenvalues EBANDS = -3101.15866173
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -476.09121244 eV
energy without entropy = -476.06247805 energy(sigma->0) = -476.08163431
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) : 0.1899051E+02 (-0.1960703E+02)
number of electron 325.9999851 magnetization
augmentation part 7.8746229 magnetization
Broyden mixing:
rms(total) = 0.41123E+01 rms(broyden)= 0.41104E+01
rms(prec ) = 0.45119E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5388
0.5388
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21703.76911639
-Hartree energ DENC = -36272.27034233
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.97004772
PAW double counting = 19957.37454354 -19288.99543612
entropy T*S EENTRO = 0.02103091
eigenvalues EBANDS = -2718.85154102
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -457.10070670 eV
energy without entropy = -457.12173762 energy(sigma->0) = -457.10771701
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1768
total energy-change (2. order) : 0.4876910E+01 (-0.4224958E+01)
number of electron 325.9999862 magnetization
augmentation part 9.6024051 magnetization
Broyden mixing:
rms(total) = 0.22009E+01 rms(broyden)= 0.21983E+01
rms(prec ) = 0.23413E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7613
1.1602 0.3624
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21703.76911639
-Hartree energ DENC = -36315.33604806
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.34849432
PAW double counting = 23572.19043609 -22901.76835322
entropy T*S EENTRO = -0.02364539
eigenvalues EBANDS = -2671.28567069
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -452.22379635 eV
energy without entropy = -452.20015096 energy(sigma->0) = -452.21591455
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) : 0.6792027E+01 (-0.9876170E+00)
number of electron 325.9999852 magnetization
augmentation part 9.2757118 magnetization
Broyden mixing:
rms(total) = 0.10498E+01 rms(broyden)= 0.10456E+01
rms(prec ) = 0.10909E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9514
1.5468 0.9345 0.3730
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21703.76911639
-Hartree energ DENC = -36358.56905075
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.18123315
PAW double counting = 29059.00862901 -28389.53893950
entropy T*S EENTRO = -0.06415371
eigenvalues EBANDS = -2625.10047836
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.43176958 eV
energy without entropy = -445.36761587 energy(sigma->0) = -445.41038501
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) : 0.3744778E+00 (-0.5623942E+00)
number of electron 325.9999833 magnetization
augmentation part 8.9733031 magnetization
Broyden mixing:
rms(total) = 0.89670E+00 rms(broyden)= 0.89129E+00
rms(prec ) = 0.92744E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8977
1.6135 0.3914 0.9200 0.6661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21703.76911639
-Hartree energ DENC = -36385.50896415
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.05548606
PAW double counting = 32970.96019752 -32301.87836519
entropy T*S EENTRO = 0.00440362
eigenvalues EBANDS = -2601.34104018
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.05729174 eV
energy without entropy = -445.06169536 energy(sigma->0) = -445.05875961
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) : 0.6637160E+00 (-0.1092351E+00)
number of electron 325.9999845 magnetization
augmentation part 9.0958522 magnetization
Broyden mixing:
rms(total) = 0.39256E+00 rms(broyden)= 0.39136E+00
rms(prec ) = 0.40305E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0907
2.1558 1.2821 1.0778 0.3879 0.5499
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21703.76911639
-Hartree energ DENC = -36397.26404404
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.96679162
PAW double counting = 33755.74681075 -33086.50256135
entropy T*S EENTRO = -0.02614876
eigenvalues EBANDS = -2589.96541449
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39357569 eV
energy without entropy = -444.36742693 energy(sigma->0) = -444.38485944
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.3739260E+00 (-0.3195646E+00)
number of electron 325.9999860 magnetization
augmentation part 9.6694287 magnetization
Broyden mixing:
rms(total) = 0.11528E+01 rms(broyden)= 0.11443E+01
rms(prec ) = 0.12763E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9246
2.2117 1.0036 1.0036 0.5272 0.4569 0.3443
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21703.76911639
-Hartree energ DENC = -36415.79788534
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.61311530
PAW double counting = 34927.86279626 -34258.35658014
entropy T*S EENTRO = -0.01071659
eigenvalues EBANDS = -2573.72922173
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.76750165 eV
energy without entropy = -444.75678506 energy(sigma->0) = -444.76392946
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) : 0.4617489E+00 (-0.5769867E+00)
number of electron 325.9999840 magnetization
augmentation part 9.0154130 magnetization
Broyden mixing:
rms(total) = 0.35396E+00 rms(broyden)= 0.33062E+00
rms(prec ) = 0.35689E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9743
2.3220 1.5685 0.8654 0.8654 0.5787 0.3975 0.2229
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21703.76911639
-Hartree energ DENC = -36412.19687642
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.95779382
PAW double counting = 35096.38104547 -34427.01959314
entropy T*S EENTRO = -0.01173930
eigenvalues EBANDS = -2577.06737377
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.30575276 eV
energy without entropy = -444.29401346 energy(sigma->0) = -444.30183966
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.8853203E-01 (-0.3273451E-01)
number of electron 325.9999844 magnetization
augmentation part 9.1312731 magnetization
Broyden mixing:
rms(total) = 0.44466E-01 rms(broyden)= 0.44321E-01
rms(prec ) = 0.49742E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0033
2.0949 2.0949 0.9219 0.9219 0.7968 0.5708 0.3984 0.2267
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21703.76911639
-Hartree energ DENC = -36414.53386122
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.04184460
PAW double counting = 35065.82350417 -34396.31396105
entropy T*S EENTRO = -0.01885445
eigenvalues EBANDS = -2575.04394743
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39428478 eV
energy without entropy = -444.37543033 energy(sigma->0) = -444.38799997
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.1253762E-02 (-0.1492276E-02)
number of electron 325.9999844 magnetization
augmentation part 9.1360310 magnetization
Broyden mixing:
rms(total) = 0.30018E-01 rms(broyden)= 0.29993E-01
rms(prec ) = 0.33303E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0559
2.4302 2.1435 0.9674 0.9674 0.9728 0.8259 0.5695 0.3989 0.2273
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21703.76911639
-Hartree energ DENC = -36414.41993925
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.05312770
PAW double counting = 34984.65198058 -34315.09471366
entropy T*S EENTRO = -0.01927621
eigenvalues EBANDS = -2575.21770831
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39553855 eV
energy without entropy = -444.37626234 energy(sigma->0) = -444.38911314
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.5331441E-02 (-0.1109829E-02)
number of electron 325.9999845 magnetization
augmentation part 9.1597207 magnetization
Broyden mixing:
rms(total) = 0.40459E-01 rms(broyden)= 0.40213E-01
rms(prec ) = 0.45123E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0878
2.4918 2.4918 1.3524 0.8567 0.8567 0.8871 0.7513 0.5643 0.3991 0.2273
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21703.76911639
-Hartree energ DENC = -36415.80566630
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.13435568
PAW double counting = 34936.96828091 -34267.37913094
entropy T*S EENTRO = -0.02013584
eigenvalues EBANDS = -2573.94956409
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.40086999 eV
energy without entropy = -444.38073414 energy(sigma->0) = -444.39415804
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) :-0.1642026E-02 (-0.1624797E-03)
number of electron 325.9999844 magnetization
augmentation part 9.1443811 magnetization
Broyden mixing:
rms(total) = 0.93389E-02 rms(broyden)= 0.89430E-02
rms(prec ) = 0.11478E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1231
2.8769 2.4658 1.5379 0.9187 0.9187 0.9267 0.3990 0.7614 0.7614 0.5604
0.2273
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21703.76911639
-Hartree energ DENC = -36416.49425282
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.17729000
PAW double counting = 34896.96970552 -34227.38223745
entropy T*S EENTRO = -0.01888359
eigenvalues EBANDS = -2573.30512427
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.40251201 eV
energy without entropy = -444.38362842 energy(sigma->0) = -444.39621748
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) :-0.2426941E-02 (-0.7500939E-04)
number of electron 325.9999844 magnetization
augmentation part 9.1376698 magnetization
Broyden mixing:
rms(total) = 0.11852E-01 rms(broyden)= 0.11708E-01
rms(prec ) = 0.13400E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1425
2.9409 2.5464 1.5564 1.0705 1.0705 0.9683 0.8248 0.8248 0.3991 0.5648
0.7168 0.2273
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21703.76911639
-Hartree energ DENC = -36416.98515164
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.20734931
PAW double counting = 34885.34495942 -34215.75750230
entropy T*S EENTRO = -0.01929064
eigenvalues EBANDS = -2572.84629369
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.40493895 eV
energy without entropy = -444.38564831 energy(sigma->0) = -444.39850874
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.1588437E-02 (-0.3394041E-04)
number of electron 325.9999844 magnetization
augmentation part 9.1373878 magnetization
Broyden mixing:
rms(total) = 0.13385E-01 rms(broyden)= 0.13369E-01
rms(prec ) = 0.14862E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2285
3.2414 2.3723 2.2438 1.2884 1.2884 0.9737 0.9737 0.8436 0.8436 0.3991
0.5640 0.7115 0.2273
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21703.76911639
-Hartree energ DENC = -36417.17566442
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.20877998
PAW double counting = 34878.36314019 -34208.77553814
entropy T*S EENTRO = -0.01948093
eigenvalues EBANDS = -2572.65875465
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.40652739 eV
energy without entropy = -444.38704646 energy(sigma->0) = -444.40003375
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.2843207E-02 (-0.5326719E-04)
number of electron 325.9999844 magnetization
augmentation part 9.1415494 magnetization
Broyden mixing:
rms(total) = 0.32521E-02 rms(broyden)= 0.31552E-02
rms(prec ) = 0.38115E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2372
3.4157 2.4644 2.4644 1.1637 1.1637 1.0968 0.9597 0.9597 0.8632 0.8632
0.3991 0.7170 0.5639 0.2273
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21703.76911639
-Hartree energ DENC = -36417.84516579
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.22368179
PAW double counting = 34881.54422398 -34211.96076627
entropy T*S EENTRO = -0.01902721
eigenvalues EBANDS = -2572.00330769
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.40937060 eV
energy without entropy = -444.39034338 energy(sigma->0) = -444.40302819
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.9195902E-03 (-0.1410661E-04)
number of electron 325.9999844 magnetization
augmentation part 9.1429471 magnetization
Broyden mixing:
rms(total) = 0.25858E-02 rms(broyden)= 0.25751E-02
rms(prec ) = 0.29694E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2237
3.4115 2.5090 2.5090 1.1434 1.1434 1.1557 1.1557 0.8978 0.8978 0.2273
0.3991 0.8190 0.8190 0.7038 0.5640
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21703.76911639
-Hartree energ DENC = -36417.94338795
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.22165948
PAW double counting = 34882.81741127 -34213.23395031
entropy T*S EENTRO = -0.01899953
eigenvalues EBANDS = -2571.90401374
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41029019 eV
energy without entropy = -444.39129066 energy(sigma->0) = -444.40395701
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1752
total energy-change (2. order) :-0.3393945E-03 (-0.4877386E-05)
number of electron 325.9999844 magnetization
augmentation part 9.1439805 magnetization
Broyden mixing:
rms(total) = 0.21487E-02 rms(broyden)= 0.21329E-02
rms(prec ) = 0.25869E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3193
4.2022 2.5546 2.5546 1.5633 1.5633 1.0550 1.0550 1.0536 0.9690 0.9690
0.2273 0.3991 0.8334 0.8334 0.7121 0.5639
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21703.76911639
-Hartree energ DENC = -36418.03825045
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.22256560
PAW double counting = 34886.53932083 -34216.95643888
entropy T*S EENTRO = -0.01892714
eigenvalues EBANDS = -2571.80989014
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41062958 eV
energy without entropy = -444.39170244 energy(sigma->0) = -444.40432054
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1648
total energy-change (2. order) :-0.7354244E-03 (-0.9506753E-05)
number of electron 325.9999844 magnetization
augmentation part 9.1445406 magnetization
Broyden mixing:
rms(total) = 0.35020E-02 rms(broyden)= 0.34948E-02
rms(prec ) = 0.39142E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4025
5.3877 2.8218 2.2940 2.1275 1.4073 1.4073 1.0178 1.0178 0.2273 0.3991
0.9267 0.9267 0.9502 0.8282 0.8282 0.5639 0.7109
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21703.76911639
-Hartree energ DENC = -36418.29382181
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.22573864
PAW double counting = 34891.12838730 -34221.54611556
entropy T*S EENTRO = -0.01887789
eigenvalues EBANDS = -2571.55766628
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41136501 eV
energy without entropy = -444.39248711 energy(sigma->0) = -444.40507237
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) :-0.2350927E-03 (-0.4391445E-05)
number of electron 325.9999844 magnetization
augmentation part 9.1448768 magnetization
Broyden mixing:
rms(total) = 0.47184E-02 rms(broyden)= 0.47161E-02
rms(prec ) = 0.52235E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4276
6.2371 2.9640 2.2636 2.1129 1.3983 1.3983 1.0106 1.0106 0.2273 0.3991
0.9617 0.9617 0.9749 0.8488 0.8488 0.5639 0.8139 0.7017
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21703.76911639
-Hartree energ DENC = -36418.33250539
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.22171199
PAW double counting = 34890.42278945 -34220.83960668
entropy T*S EENTRO = -0.01885872
eigenvalues EBANDS = -2571.51612134
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41160010 eV
energy without entropy = -444.39274138 energy(sigma->0) = -444.40531386
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1200
total energy-change (2. order) :-0.3598973E-04 (-0.1091228E-05)
number of electron 325.9999844 magnetization
augmentation part 9.1443901 magnetization
Broyden mixing:
rms(total) = 0.29719E-02 rms(broyden)= 0.29679E-02
rms(prec ) = 0.32786E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4245
6.2996 3.0558 2.2147 2.2147 1.4221 1.4221 1.0514 1.0514 0.2273 0.3991
1.0495 0.9861 0.9861 0.8725 0.8725 0.5639 0.7095 0.8337 0.8337
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21703.76911639
-Hartree energ DENC = -36418.29835437
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.21991998
PAW double counting = 34888.97959816 -34219.39579284
entropy T*S EENTRO = -0.01890188
eigenvalues EBANDS = -2571.54909574
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41163609 eV
energy without entropy = -444.39273421 energy(sigma->0) = -444.40533546
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1216
total energy-change (2. order) :-0.5300883E-04 (-0.7007326E-06)
number of electron 325.9999844 magnetization
augmentation part 9.1438836 magnetization
Broyden mixing:
rms(total) = 0.14247E-02 rms(broyden)= 0.14136E-02
rms(prec ) = 0.15642E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4739
6.7094 3.0774 2.4101 2.1806 1.6113 1.6113 1.2284 1.2284 1.0108 1.0108
0.2273 0.3991 0.9550 0.9550 0.9732 0.9732 0.8216 0.8216 0.7088 0.5639
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21703.76911639
-Hartree energ DENC = -36418.29402259
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.21987550
PAW double counting = 34888.94055522 -34219.35656707
entropy T*S EENTRO = -0.01894878
eigenvalues EBANDS = -2571.55357197
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41168910 eV
energy without entropy = -444.39274032 energy(sigma->0) = -444.40537284
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1136
total energy-change (2. order) :-0.5292823E-04 (-0.4202953E-06)
number of electron 325.9999844 magnetization
augmentation part 9.1433446 magnetization
Broyden mixing:
rms(total) = 0.28145E-03 rms(broyden)= 0.23306E-03
rms(prec ) = 0.26533E-03
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4939
7.0226 3.1547 2.5820 2.2773 1.6329 1.6329 1.6110 1.0326 1.0326 0.2273
0.3991 1.0049 1.0049 0.9323 0.9323 1.0809 0.5639 0.8308 0.8308 0.8780
0.7081
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21703.76911639
-Hartree energ DENC = -36418.30772058
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.22091107
PAW double counting = 34889.08258524 -34219.49867514
entropy T*S EENTRO = -0.01899014
eigenvalues EBANDS = -2571.54084307
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41174203 eV
energy without entropy = -444.39275189 energy(sigma->0) = -444.40541198
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1040
total energy-change (2. order) :-0.2437857E-04 (-0.2264395E-06)
number of electron 325.9999844 magnetization
augmentation part 9.1430616 magnetization
Broyden mixing:
rms(total) = 0.47760E-03 rms(broyden)= 0.47035E-03
rms(prec ) = 0.51394E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4984
7.1337 2.9777 2.9777 2.3151 1.6207 1.6207 1.6829 1.1743 1.1743 1.0347
1.0347 0.2273 0.3991 0.9451 0.9451 1.0563 0.5639 0.7091 0.8732 0.8732
0.8134 0.8134
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21703.76911639
-Hartree energ DENC = -36418.31299093
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.22120908
PAW double counting = 34888.92614365 -34219.34228831
entropy T*S EENTRO = -0.01900894
eigenvalues EBANDS = -2571.53582154
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41176640 eV
energy without entropy = -444.39275746 energy(sigma->0) = -444.40543009
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.8690236E-05 (-0.8203619E-07)
number of electron 325.9999844 magnetization
augmentation part 9.1430616 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21703.76911639
-Hartree energ DENC = -36418.31437034
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.22114722
PAW double counting = 34888.84388979 -34219.25996015
entropy T*S EENTRO = -0.01899900
eigenvalues EBANDS = -2571.53447321
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41177509 eV
energy without entropy = -444.39277609 energy(sigma->0) = -444.40544209
--------------------------------------------------------------------------------------------------------
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)
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6 -89.7630 7 -89.4790 8 -89.9457 9 -89.4868 10 -89.9377
11 -90.5460 12 -89.5768 13 -89.6171 14 -89.5774 15 -89.6529
16 -89.7336 17 -89.7333 18 -89.5883 19 -89.9361 20 -89.5885
21 -89.9445 22 -89.5991 23 -89.6578 24 -89.6001 25 -89.6127
26 -89.8873 27 -89.7164 28 -89.4574 29 -89.9473 30 -89.4615
31 -89.9386 32 -89.5796 33 -89.6155 34 -89.5809 35 -89.6621
36 -89.6940 37 -89.8748 38 -89.6184 39 -89.9358 40 -89.6195
41 -89.9456 42 -90.5278 43 -76.5438 44 -76.6086 45 -76.7380
46 -76.7435 47 -76.5303 48 -76.3151 49 -76.7425 50 -76.7386
51 -76.3301 52 -76.5554 53 -76.7363 54 -76.7405 55 -76.5644
56 -76.5471 57 -76.7422 58 -76.7366 59 -39.8246 60 -40.0423
61 -40.0770 62 -39.7547 63 -40.1536 64 -40.0730 65 -40.0472
66 -40.2116 67 -39.7333 68 -40.0477 69 -40.0723 70 -39.7245
71 -40.0755 72 -40.0433 73 -38.5138 74 -68.4400 75 -80.9278
76 -80.6155 77 -80.6083 78 -80.9426 79 -79.8644 80 -79.6157
E-fermi : -0.5745 XC(G=0): -5.5634 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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204 3.4378 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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3 -24.6480 2.00000
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5 -23.9493 2.00000
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k-point 3 : 0.0000 0.0000 0.5000
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength 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 27708.39596-33095.26772 27090.57535 47.46497 -45.20794 -153.31867
Hartree 32120.61236-26824.75163 31122.51406 42.26837 -46.38858 -97.63499
E(xc) -1327.72352 -1329.34906 -1327.21162 0.02171 0.04686 -0.19548
Local -64071.48956 55640.51383-62445.92825 -99.39094 92.32925 226.81819
n-local 898.37594 907.16647 908.20577 -1.31801 -0.00490 -0.14603
augment -27.47042 -17.27134 -25.00455 0.39584 0.18172 5.37622
Kinetic 4551.35961 4554.91402 4512.22764 10.31087 -1.22693 17.76380
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.3829663 -19.4887540 -20.0649527 -0.2471829 -0.2705254 -1.3369582
in kB -2.5769989 -14.8456986 -15.2846221 -0.1882934 -0.2060747 -1.0184376
external PRESSURE = -10.9024399 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
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0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
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length of vectors
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-.411E+02 0.108E+03 0.306E+02 0.464E+02 -.108E+03 -.352E+02 -.527E+01 0.808E+00 0.466E+01 0.102E-04 0.401E-05 0.363E-04
0.106E+02 -.139E+03 -.799E+01 -.111E+02 0.145E+03 0.845E+01 0.597E+00 -.646E+01 -.472E+00 0.649E-04 0.772E-03 -.123E-04
0.510E+01 -.489E+03 -.348E+01 -.428E+01 0.487E+03 0.289E+01 -.902E+00 0.254E+01 0.603E+00 0.107E-03 0.215E-02 -.220E-04
-.208E+03 -.744E+03 -.517E+02 0.249E+03 0.757E+03 0.450E+02 -.411E+02 -.129E+02 0.670E+01 -.641E-03 0.171E-02 -.630E-03
-.518E+02 -.771E+03 0.323E+03 0.622E+02 0.789E+03 -.366E+03 -.104E+02 -.181E+02 0.433E+02 0.390E-03 0.168E-02 0.131E-02
0.510E+02 -.777E+03 -.325E+03 -.611E+02 0.795E+03 0.368E+03 0.101E+02 -.180E+02 -.433E+02 -.960E-04 0.188E-02 -.124E-02
0.204E+03 -.743E+03 0.546E+02 -.245E+03 0.755E+03 -.489E+02 0.408E+02 -.122E+02 -.577E+01 0.506E-03 0.145E-02 0.699E-03
0.193E+03 -.700E+03 -.188E+03 -.204E+03 0.705E+03 0.199E+03 0.114E+02 -.593E+01 -.106E+02 0.391E-02 0.687E-03 -.280E-02
-.203E+03 -.680E+03 0.204E+03 0.215E+03 0.683E+03 -.215E+03 -.116E+02 -.293E+01 0.106E+02 -.396E-02 0.231E-03 0.383E-02
-----------------------------------------------------------------------------------------------
-.764E+02 -.138E+00 0.644E+00 0.000E+00 0.000E+00 0.199E-12 0.764E+02 0.667E-01 -.665E+00 0.617E-03 0.215E-01 0.103E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.49688 7.76643 0.68726 -0.000487 -0.000574 0.000167
6.49888 9.75107 4.81969 -0.002380 0.001074 -0.000699
0.74828 7.76724 2.09406 0.000741 -0.001352 0.000713
0.75100 9.69768 3.44708 -0.001819 -0.002104 0.001426
6.54184 13.69336 4.71169 -0.012204 -0.010886 -0.002949
0.79159 13.60255 3.34366 0.005759 -0.002390 0.029956
6.50712 11.59689 0.70595 0.003524 0.002880 -0.010101
6.46885 5.79557 4.78999 0.003095 0.002156 -0.004553
0.75906 11.60214 2.09250 0.002531 0.005795 0.001567
0.72203 5.77942 3.40557 0.000410 0.001683 0.003342
2.66375 16.65413 5.64489 -0.106925 -0.195001 0.040857
6.49559 7.78310 6.11442 0.002013 -0.002956 -0.000045
6.50645 9.70062 10.17598 0.000621 -0.003512 -0.001502
0.74891 7.78478 7.51171 0.001468 -0.004452 -0.001594
0.75791 9.75762 8.79943 -0.000023 -0.005477 0.006008
6.50866 13.59058 10.28662 -0.003268 0.003332 -0.031508
0.74935 13.68625 8.91817 0.026428 0.042418 -0.048400
6.51139 11.74754 6.10029 0.000600 0.006069 -0.002369
6.46861 5.77663 10.21728 0.001699 0.002536 -0.005820
0.75620 11.74901 7.51040 -0.003608 0.024880 0.026911
0.72124 5.79623 8.83244 0.002903 0.000479 0.001742
2.66349 7.76534 0.68753 0.000005 -0.001688 -0.002182
2.66986 9.74477 4.81595 -0.000479 0.008414 0.000060
4.58005 7.76368 2.09157 0.002002 -0.001531 0.000668
4.58617 9.69396 3.44306 -0.000570 -0.004503 0.004652
2.72329 13.65181 4.69545 0.016976 0.063280 0.030807
4.63895 13.59699 3.32864 -0.013148 -0.001674 0.022047
2.67202 11.59482 0.71052 0.000958 0.003689 -0.003816
2.63871 5.79312 4.78954 0.001927 0.002917 -0.004235
4.59381 11.59689 2.08664 0.003299 -0.004644 -0.008510
4.55397 5.77564 3.40272 0.001642 0.004727 0.003907
2.66515 7.77979 6.11491 0.002136 -0.001367 -0.001559
2.67008 9.69995 10.17820 -0.001958 -0.001112 0.002611
4.58072 7.78475 7.51312 0.001936 -0.000792 0.002817
4.58835 9.75502 8.80611 -0.000119 0.004070 0.001129
2.66280 13.58742 10.29568 -0.013800 -0.007543 -0.015666
4.57452 13.65320 8.93345 -0.017166 -0.010972 -0.003975
2.67600 11.73134 6.10939 -0.005406 0.030235 -0.005030
2.63586 5.77564 10.21801 0.003158 0.002485 -0.004389
4.59485 11.74054 7.50616 0.001483 0.014256 0.017582
4.55237 5.79605 8.83380 -0.000026 0.001083 0.002741
4.63056 16.67338 8.02864 -0.024215 -0.130626 0.008956
2.78427 15.02698 5.61813 0.017669 0.028570 -0.059621
0.85458 14.92980 2.30729 -0.000592 0.010978 -0.004961
2.55413 4.49840 5.86942 0.002505 -0.000099 0.002542
0.63718 4.47141 2.34145 0.001550 -0.001199 -0.003014
2.76371 14.90616 0.49818 0.004929 0.011082 0.018355
0.85702 15.09412 8.04862 -0.192230 0.182035 -0.026869
2.55265 4.46821 0.44543 0.001240 -0.001527 0.002019
0.63866 4.50453 7.74874 0.001712 -0.002579 -0.003616
6.45567 15.08886 5.60288 0.013304 0.015666 0.006003
4.70303 14.90946 2.27777 -0.002614 0.010792 0.002543
6.38567 4.50250 5.87184 0.001611 -0.001084 0.001351
4.47025 4.46674 2.33957 0.001149 0.001555 -0.000738
6.60642 14.91886 0.48018 -0.011895 0.019711 0.024851
4.52996 15.04803 8.04789 0.018658 -0.000889 0.019030
6.38620 4.46962 0.44534 0.001005 0.000184 0.001418
4.46956 4.50527 7.74918 0.002127 -0.002386 -0.002537
0.09027 15.02053 1.65371 -0.003882 -0.001273 0.000154
7.14641 4.42008 6.52432 0.001306 -0.002302 -0.001921
1.39586 4.38356 1.68931 0.001554 -0.001056 -0.001041
2.00133 15.02181 1.14993 0.006419 -0.000983 -0.006582
0.12900 15.75542 8.00610 0.161332 -0.246038 0.074908
7.14382 4.38519 1.09953 0.001688 -0.001143 -0.002518
1.39973 4.42024 7.09723 0.001256 -0.002288 0.000265
7.20151 15.72330 5.62279 -0.010472 -0.007996 -0.023604
3.92710 15.01348 1.63815 -0.000638 -0.000437 0.009749
3.31407 4.41579 6.52249 0.003107 -0.000665 -0.001539
5.22811 4.38066 1.68598 0.001093 0.000278 0.002816
5.83993 15.02000 1.13414 0.003610 0.011304 -0.002518
3.31159 4.38132 1.09756 0.000851 -0.000743 -0.000346
5.23072 4.42243 7.09739 0.002138 -0.003043 0.000662
3.51146 18.38126 6.93905 0.030974 -0.260678 -0.015036
3.61103 17.33726 6.86122 -0.087327 0.256510 0.012776
6.19057 17.02301 7.81537 0.074606 0.015775 0.010231
2.99797 17.22339 4.19328 0.039719 0.032329 -0.033941
4.30505 17.24823 9.48139 0.005940 0.024699 0.026437
1.09042 16.98326 5.82971 -0.007853 0.024099 -0.044106
3.22371 20.09043 7.24328 0.120665 -0.004900 -0.121314
4.43628 20.15396 6.13275 -0.085925 0.064437 0.087951
-----------------------------------------------------------------------------------
total drift: -0.029660 -0.049515 -0.020183
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.4117750949 eV
energy without entropy= -444.3927760940 energy(sigma->0) = -444.40544209
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.926 0.057 1.707
2 0.724 0.924 0.061 1.709
3 0.724 0.926 0.057 1.707
4 0.723 0.932 0.062 1.717
5 0.705 0.925 0.163 1.793
6 0.709 0.928 0.151 1.788
7 0.725 0.940 0.059 1.724
8 0.706 0.915 0.148 1.770
9 0.725 0.939 0.059 1.724
10 0.706 0.917 0.148 1.772
11 0.628 0.953 0.483 2.064
12 0.725 0.926 0.057 1.708
13 0.723 0.931 0.062 1.716
14 0.725 0.926 0.057 1.708
15 0.723 0.924 0.061 1.708
16 0.709 0.930 0.152 1.791
17 0.705 0.923 0.163 1.791
18 0.725 0.919 0.056 1.700
19 0.706 0.917 0.148 1.772
20 0.726 0.918 0.055 1.699
21 0.706 0.916 0.148 1.770
22 0.724 0.926 0.057 1.707
23 0.723 0.925 0.061 1.709
24 0.724 0.926 0.057 1.707
25 0.723 0.932 0.062 1.717
26 0.704 0.916 0.164 1.783
27 0.709 0.929 0.152 1.790
28 0.725 0.941 0.059 1.726
29 0.706 0.915 0.148 1.770
30 0.725 0.941 0.059 1.726
31 0.706 0.917 0.148 1.771
32 0.725 0.926 0.057 1.708
33 0.723 0.931 0.062 1.716
34 0.725 0.926 0.057 1.708
35 0.723 0.924 0.060 1.708
36 0.710 0.929 0.152 1.791
37 0.704 0.917 0.166 1.787
38 0.724 0.921 0.056 1.701
39 0.706 0.918 0.148 1.772
40 0.724 0.920 0.056 1.700
41 0.706 0.916 0.148 1.770
42 0.628 0.956 0.487 2.071
43 1.236 2.972 0.005 4.213
44 1.247 2.934 0.009 4.191
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.247 2.936 0.009 4.192
48 1.244 2.939 0.010 4.192
49 1.247 2.931 0.009 4.188
50 1.247 2.932 0.009 4.188
51 1.245 2.940 0.010 4.195
52 1.247 2.936 0.009 4.192
53 1.247 2.932 0.009 4.188
54 1.247 2.931 0.009 4.187
55 1.248 2.933 0.009 4.190
56 1.235 2.976 0.005 4.216
57 1.247 2.931 0.009 4.188
58 1.247 2.932 0.009 4.188
59 0.137 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.137 0.006 0.000 0.143
63 0.145 0.006 0.000 0.151
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.147 0.006 0.000 0.153
67 0.137 0.006 0.000 0.143
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 0.142 0.004 0.000 0.146
74 0.959 2.261 0.008 3.228
75 1.472 3.755 0.005 5.232
76 1.474 3.750 0.006 5.230
77 1.474 3.751 0.006 5.230
78 1.472 3.754 0.005 5.231
79 1.503 3.556 0.004 5.062
80 1.505 3.544 0.003 5.052
--------------------------------------------------
tot 61.81 110.38 5.00 177.20
total amount of memory used by VASP MPI-rank0 810234. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9219. 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): 781.685
User time (sec): 779.949
System time (sec): 1.736
Elapsed time (sec): 781.981
Maximum memory used (kb): 1583664.
Average memory used (kb): N/A
Minor page faults: 164267
Major page faults: 0
Voluntary context switches: 8918