iterations/neb0_image02_iter55_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 20:30:42
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 0.849 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 23 2.36 3 2.36
5 0.855 0.541 0.436- 51 1.66 6 2.35 27 2.36 18 2.39
6 0.103 0.537 0.308- 44 1.69 5 2.35 26 2.35 9 2.35
7 0.850 0.459 0.065- 13 2.34 16 2.36 9 2.36 30 2.36
8 0.845 0.229 0.442- 53 1.69 10 2.36 31 2.37 12 2.39
9 0.099 0.458 0.193- 4 2.34 6 2.35 28 2.36 7 2.36
10 0.095 0.228 0.314- 46 1.69 8 2.36 29 2.36 3 2.38
11 0.337 0.656 0.525- 76 1.59 78 1.62 43 1.63 74 1.68
12 0.849 0.308 0.565- 2 2.36 34 2.37 14 2.37 8 2.39
13 0.849 0.384 0.939- 7 2.34 35 2.36 15 2.36 1 2.36
14 0.099 0.308 0.694- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.099 0.386 0.812- 13 2.36 33 2.36 14 2.36 20 2.38
16 0.851 0.537 0.949- 55 1.69 17 2.35 37 2.36 7 2.36
17 0.101 0.541 0.823- 48 1.66 16 2.35 36 2.35 20 2.39
18 0.850 0.464 0.563- 2 2.37 20 2.37 40 2.38 5 2.39
19 0.845 0.228 0.943- 57 1.69 41 2.36 21 2.36 1 2.38
20 0.099 0.465 0.693- 18 2.37 38 2.38 15 2.38 17 2.39
21 0.095 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 3 2.38 24 2.38 39 2.38
23 0.348 0.385 0.445- 32 2.35 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 0.599 0.383 0.318- 30 2.34 2 2.36 24 2.36 23 2.36
26 0.355 0.539 0.432- 43 1.66 27 2.35 6 2.35 38 2.38
27 0.606 0.538 0.308- 52 1.68 26 2.35 5 2.36 30 2.36
28 0.350 0.458 0.066- 33 2.34 36 2.35 9 2.36 30 2.36
29 0.345 0.229 0.442- 45 1.69 31 2.36 10 2.36 32 2.39
30 0.601 0.459 0.193- 25 2.34 27 2.36 7 2.36 28 2.36
31 0.595 0.228 0.314- 54 1.69 29 2.36 8 2.37 24 2.38
32 0.348 0.308 0.564- 23 2.35 14 2.37 34 2.37 29 2.39
33 0.349 0.383 0.939- 28 2.34 22 2.36 15 2.36 35 2.36
34 0.598 0.308 0.693- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.599 0.386 0.812- 34 2.36 13 2.36 33 2.36 40 2.37
36 0.348 0.536 0.951- 47 1.68 37 2.35 28 2.35 17 2.35
37 0.598 0.538 0.826- 56 1.65 36 2.35 16 2.36 40 2.38
38 0.349 0.463 0.564- 23 2.37 40 2.37 20 2.38 26 2.38
39 0.345 0.228 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.600 0.464 0.692- 35 2.37 38 2.37 18 2.38 37 2.38
41 0.595 0.229 0.815- 58 1.69 19 2.36 39 2.36 34 2.39
42 0.600 0.658 0.743- 77 1.60 75 1.61 56 1.63 74 1.69
43 0.357 0.592 0.520- 11 1.63 26 1.66
44 0.111 0.590 0.212- 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 0.046- 62 1.01 36 1.68
48 0.121 0.598 0.748- 63 0.97 17 1.66
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.084 0.178 0.715- 65 1.01 21 1.69
51 0.848 0.595 0.522- 66 0.98 5 1.66
52 0.614 0.590 0.211- 67 1.01 27 1.68
53 0.834 0.178 0.542- 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 0.594 0.594 0.744- 42 1.63 37 1.65
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.584 0.178 0.715- 72 1.01 41 1.69
59 0.012 0.593 0.152- 44 1.01
60 0.933 0.175 0.602- 53 1.01
61 0.183 0.173 0.156- 46 1.00
62 0.262 0.593 0.106- 47 1.01
63 0.022 0.622 0.738- 48 0.97
64 0.933 0.173 0.101- 57 1.00
65 0.183 0.175 0.655- 50 1.01
66 0.941 0.621 0.519- 51 0.98
67 0.513 0.593 0.152- 52 1.01
68 0.433 0.174 0.602- 45 1.01
69 0.683 0.173 0.156- 54 1.00
70 0.762 0.594 0.105- 55 1.01
71 0.433 0.173 0.101- 49 1.00
72 0.683 0.175 0.655- 58 1.01
73 0.453 0.724 0.641- 74 1.04
74 0.459 0.683 0.638- 73 1.04 11 1.68 42 1.69
75 0.801 0.674 0.721- 42 1.61
76 0.376 0.680 0.392- 11 1.59
77 0.561 0.680 0.878- 42 1.60
78 0.131 0.669 0.542- 11 1.62
79 0.440 0.792 0.654- 80 1.64
80 0.574 0.783 0.538- 79 1.64
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)
0.848272570 0.306964160 0.063212390
0.848529390 0.385194030 0.444841050
0.098148420 0.306905900 0.193101380
0.098313870 0.383185880 0.317966070
0.854757640 0.540891590 0.435687420
0.102891080 0.537264660 0.308000480
0.850360900 0.458549150 0.064722270
0.844748700 0.229130970 0.442056480
0.099353350 0.458394430 0.193027280
0.094678820 0.228405180 0.314180580
0.337110660 0.656175740 0.525336050
0.848530670 0.307554950 0.564507430
0.849225100 0.383539100 0.939046910
0.098645920 0.307921710 0.693515460
0.099268530 0.386030820 0.812167880
0.850653710 0.537286100 0.948783400
0.100515240 0.541157460 0.823492490
0.850097920 0.464024860 0.562896210
0.844774480 0.228351290 0.942605380
0.098849230 0.464840370 0.693248560
0.094872120 0.229185480 0.814976780
0.348064450 0.306899560 0.063246000
0.348485350 0.385118220 0.444604710
0.598154650 0.306887400 0.192942210
0.598706380 0.383193390 0.317795410
0.354742940 0.538703360 0.432334950
0.606392990 0.537578120 0.307889550
0.349612530 0.458086880 0.066416560
0.344760340 0.229030370 0.441983060
0.600981640 0.458545440 0.192831550
0.594721620 0.228441900 0.314131710
0.348450900 0.307517890 0.564246790
0.348988650 0.383469050 0.939366810
0.598399120 0.307717760 0.693402520
0.599034600 0.385561030 0.812347800
0.348243620 0.536483930 0.951038560
0.597539110 0.538421270 0.825511600
0.348831780 0.463441780 0.563648620
0.344769200 0.228319170 0.942700130
0.599582220 0.463734930 0.692162580
0.594733200 0.229122770 0.814951080
0.599919020 0.657757830 0.743066230
0.356862000 0.592269490 0.519824290
0.111434150 0.589715890 0.212434310
0.333909720 0.177774530 0.541306640
0.083659380 0.176723590 0.216024600
0.361961480 0.588753280 0.046491310
0.120559620 0.597921310 0.748027560
0.333762390 0.176718430 0.041046320
0.083945570 0.178242350 0.714762960
0.848109960 0.594738080 0.522343490
0.613913720 0.589614490 0.211409250
0.833769780 0.177942260 0.541557100
0.583847340 0.176755950 0.215984440
0.861610510 0.589656690 0.044405870
0.593837590 0.593517200 0.743880710
0.833863970 0.176765440 0.040999270
0.583829820 0.178136070 0.714897370
0.011695110 0.593180470 0.152024310
0.933032050 0.174694330 0.601748980
0.182637330 0.173286590 0.155815850
0.262015660 0.593441460 0.106164790
0.022291490 0.621870360 0.738292620
0.932791180 0.173371920 0.101282460
0.183280490 0.174838290 0.654677470
0.941421780 0.621287540 0.518956330
0.512796330 0.593348530 0.152100010
0.433085600 0.174481060 0.601530860
0.682786740 0.173354800 0.155733190
0.761789160 0.593705290 0.104839660
0.432717240 0.173318760 0.101290650
0.683147070 0.174818180 0.654766450
0.453417720 0.723950810 0.641325900
0.459311490 0.682866310 0.638453920
0.801078610 0.673790700 0.720744450
0.375851360 0.680485390 0.392474410
0.560769760 0.680435400 0.877898080
0.131285780 0.668719800 0.542288220
0.440292250 0.792219590 0.654272590
0.573958810 0.782737790 0.538184290
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)
0.84827257 0.30696416 0.06321239
0.84852939 0.38519403 0.44484105
0.09814842 0.30690590 0.19310138
0.09831387 0.38318588 0.31796607
0.85475764 0.54089159 0.43568742
0.10289108 0.53726466 0.30800048
0.85036090 0.45854915 0.06472227
0.84474870 0.22913097 0.44205648
0.09935335 0.45839443 0.19302728
0.09467882 0.22840518 0.31418058
0.33711066 0.65617574 0.52533605
0.84853067 0.30755495 0.56450743
0.84922510 0.38353910 0.93904691
0.09864592 0.30792171 0.69351546
0.09926853 0.38603082 0.81216788
0.85065371 0.53728610 0.94878340
0.10051524 0.54115746 0.82349249
0.85009792 0.46402486 0.56289621
0.84477448 0.22835129 0.94260538
0.09884923 0.46484037 0.69324856
0.09487212 0.22918548 0.81497678
0.34806445 0.30689956 0.06324600
0.34848535 0.38511822 0.44460471
0.59815465 0.30688740 0.19294221
0.59870638 0.38319339 0.31779541
0.35474294 0.53870336 0.43233495
0.60639299 0.53757812 0.30788955
0.34961253 0.45808688 0.06641656
0.34476034 0.22903037 0.44198306
0.60098164 0.45854544 0.19283155
0.59472162 0.22844190 0.31413171
0.34845090 0.30751789 0.56424679
0.34898865 0.38346905 0.93936681
0.59839912 0.30771776 0.69340252
0.59903460 0.38556103 0.81234780
0.34824362 0.53648393 0.95103856
0.59753911 0.53842127 0.82551160
0.34883178 0.46344178 0.56364862
0.34476920 0.22831917 0.94270013
0.59958222 0.46373493 0.69216258
0.59473320 0.22912277 0.81495108
0.59991902 0.65775783 0.74306623
0.35686200 0.59226949 0.51982429
0.11143415 0.58971589 0.21243431
0.33390972 0.17777453 0.54130664
0.08365938 0.17672359 0.21602460
0.36196148 0.58875328 0.04649131
0.12055962 0.59792131 0.74802756
0.33376239 0.17671843 0.04104632
0.08394557 0.17824235 0.71476296
0.84810996 0.59473808 0.52234349
0.61391372 0.58961449 0.21140925
0.83376978 0.17794226 0.54155710
0.58384734 0.17675595 0.21598444
0.86161051 0.58965669 0.04440587
0.59383759 0.59351720 0.74388071
0.83386397 0.17676544 0.04099927
0.58382982 0.17813607 0.71489737
0.01169511 0.59318047 0.15202431
0.93303205 0.17469433 0.60174898
0.18263733 0.17328659 0.15581585
0.26201566 0.59344146 0.10616479
0.02229149 0.62187036 0.73829262
0.93279118 0.17337192 0.10128246
0.18328049 0.17483829 0.65467747
0.94142178 0.62128754 0.51895633
0.51279633 0.59334853 0.15210001
0.43308560 0.17448106 0.60153086
0.68278674 0.17335480 0.15573319
0.76178916 0.59370529 0.10483966
0.43271724 0.17331876 0.10129065
0.68314707 0.17481818 0.65476645
0.45341772 0.72395081 0.64132590
0.45931149 0.68286631 0.63845392
0.80107861 0.67379070 0.72074445
0.37585136 0.68048539 0.39247441
0.56076976 0.68043540 0.87789808
0.13128578 0.66871980 0.54228822
0.44029225 0.79221959 0.65427259
0.57395881 0.78273779 0.53818429
position of ions in cartesian coordinates (Angst):
6.50039753 7.77423571 0.68504911
6.50236557 9.75550104 4.82085812
0.75212116 7.77276020 2.09268986
0.75338902 9.70464223 3.44588097
6.55009327 13.69872859 4.72165785
0.78846464 13.60687223 3.33788128
6.51640061 11.61330748 0.70141207
6.47339376 5.80301677 4.79068101
0.76135466 11.60938901 2.09188682
0.72553327 5.78463527 3.40485663
2.58331270 16.61843803 5.69320336
6.50237538 7.78919817 6.11771379
6.50769686 9.71358795 10.17669552
0.75593355 7.79848681 7.51580735
0.76070467 9.77669375 8.80167448
6.51864445 13.60741523 10.28221239
0.77025834 13.70546206 8.92440222
6.51438537 11.75198641 6.10025258
6.47359132 5.78327044 10.21525958
0.75749153 11.77264018 7.51291489
0.72701454 5.80439730 8.83211526
2.66725269 7.77259964 0.68541335
2.67047809 9.75358106 4.81829684
4.58371890 7.77229167 2.09096489
4.58794686 9.70483243 3.44403148
2.71843062 13.64330904 4.68532626
4.64685012 13.61481098 3.33667910
2.67911578 11.60159994 0.71977353
2.64193296 5.80046896 4.78988534
4.60538241 11.61321352 2.08976564
4.55741125 5.78556525 3.40432702
2.67021409 7.78825959 6.11488917
2.67433492 9.71181385 10.18016236
4.58559230 7.79332153 7.51458339
4.59046204 9.76479576 8.80362432
2.66862568 13.58709931 10.30665214
4.57900195 13.63616477 8.94628384
2.67313281 11.73721921 6.10840664
2.64200086 5.78245696 10.21628641
4.59465851 11.74464358 7.50114584
4.55749998 5.80280910 8.83183674
4.59723944 16.65850635 8.05280193
2.73466919 14.99993556 5.63347099
0.85393103 14.93526257 2.30220585
2.55878358 4.50235330 5.86628080
0.64109019 4.47573699 2.34111476
2.77374702 14.91088332 0.50383841
0.92386042 15.14307468 8.10656915
2.55765457 4.47560630 0.44482964
0.64328330 4.51420140 7.74607204
6.49915143 15.06245556 5.66077221
4.70448223 14.93269450 2.29109701
6.38926120 4.50660127 5.86899510
4.47408055 4.47655654 2.34067953
6.60260750 14.93376326 0.48123796
4.55063684 15.03153531 8.06162866
6.38998299 4.47679689 0.44431975
4.47394629 4.51150974 7.74752867
0.08962080 15.02300722 1.64752697
7.14991790 4.42434354 6.52131015
1.39956812 4.38869084 1.68861688
2.00785220 15.02961710 1.15053543
0.17082192 15.74961311 8.00106908
7.14807209 4.39085192 1.09762435
1.40449672 4.42798950 7.09490996
7.21420924 15.73485250 5.62406468
3.92960956 15.02726354 1.64834735
3.31877826 4.41894222 6.51894633
5.23226307 4.39041834 1.68772107
5.83766651 15.03629892 1.13617465
3.31595548 4.38950558 1.09771311
5.23502431 4.42748019 7.09587426
3.47458533 18.33492300 6.95021552
3.51974988 17.29440874 6.91909113
6.13874550 17.06455803 7.81089500
2.88018656 17.23410908 4.25334722
4.29723475 17.23284303 9.51400975
1.00605606 16.93613140 5.87691844
3.37400354 20.06391178 7.09052217
4.39830376 19.82377382 5.83244308
--------------------------------------------------------------------------------------------------------
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 810215. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9200. 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 2349
Maximum index for augmentation-charges 4214 (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 : 1696
total energy-change (2. order) : 0.2096828E+04 (-0.1159955E+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 = 22049.58352127
-Hartree energ DENC = -36232.64609951
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.78234186
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.02578095
eigenvalues EBANDS = -530.00495684
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2096.82794061 eV
energy without entropy = 2096.80215966 energy(sigma->0) = 2096.81934696
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2148
total energy-change (2. order) :-0.2236489E+04 (-0.2149387E+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 = 22049.58352127
-Hartree energ DENC = -36232.64609951
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.78234186
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00361174
eigenvalues EBANDS = -2766.47153599
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.66080775 eV
energy without entropy = -139.66441949 energy(sigma->0) = -139.66201166
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.3221117E+03 (-0.3184523E+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 = 22049.58352127
-Hartree energ DENC = -36232.64609951
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.78234186
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01067149
eigenvalues EBANDS = -3088.59025602
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -461.77246802 eV
energy without entropy = -461.78313951 energy(sigma->0) = -461.77602519
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.1377207E+02 (-0.1350397E+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 = 22049.58352127
-Hartree energ DENC = -36232.64609951
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.78234186
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02405587
eigenvalues EBANDS = -3102.32759936
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.54453873 eV
energy without entropy = -475.52048286 energy(sigma->0) = -475.53652010
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2104
total energy-change (2. order) :-0.5081111E+00 (-0.5076512E+00)
number of electron 325.9999659 magnetization
augmentation part 12.3524009 magnetization
Broyden mixing:
rms(total) = 0.43403E+01 rms(broyden)= 0.43373E+01
rms(prec ) = 0.45464E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22049.58352127
-Hartree energ DENC = -36232.64609951
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.78234186
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02594228
eigenvalues EBANDS = -3102.83382407
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -476.05264984 eV
energy without entropy = -476.02670757 energy(sigma->0) = -476.04400242
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) : 0.1900247E+02 (-0.1965397E+02)
number of electron 325.9999691 magnetization
augmentation part 7.8799438 magnetization
Broyden mixing:
rms(total) = 0.41095E+01 rms(broyden)= 0.41076E+01
rms(prec ) = 0.45085E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5397
0.5397
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22049.58352127
-Hartree energ DENC = -36619.21651979
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.11667690
PAW double counting = 19961.24508910 -19292.87477978
entropy T*S EENTRO = 0.02004901
eigenvalues EBANDS = -2717.80609478
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -457.05018386 eV
energy without entropy = -457.07023287 energy(sigma->0) = -457.05686686
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1768
total energy-change (2. order) : 0.4900735E+01 (-0.4237738E+01)
number of electron 325.9999699 magnetization
augmentation part 9.6090753 magnetization
Broyden mixing:
rms(total) = 0.22022E+01 rms(broyden)= 0.21997E+01
rms(prec ) = 0.23436E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7623
1.1616 0.3629
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22049.58352127
-Hartree energ DENC = -36658.08244065
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.52488387
PAW double counting = 23588.59342282 -22918.18057252
entropy T*S EENTRO = -0.02015855
eigenvalues EBANDS = -2674.44997928
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -452.14944884 eV
energy without entropy = -452.12929028 energy(sigma->0) = -452.14272932
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) : 0.6814832E+01 (-0.9699969E+00)
number of electron 325.9999701 magnetization
augmentation part 9.2694419 magnetization
Broyden mixing:
rms(total) = 0.10496E+01 rms(broyden)= 0.10450E+01
rms(prec ) = 0.10872E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9512
1.5422 0.9388 0.3725
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22049.58352127
-Hartree energ DENC = -36702.94164087
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.37309439
PAW double counting = 29102.17311875 -28432.71409705
entropy T*S EENTRO = -0.06192862
eigenvalues EBANDS = -2626.62855895
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.33461686 eV
energy without entropy = -445.27268824 energy(sigma->0) = -445.31397399
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) : 0.3651227E+00 (-0.5639210E+00)
number of electron 325.9999687 magnetization
augmentation part 8.9742168 magnetization
Broyden mixing:
rms(total) = 0.87579E+00 rms(broyden)= 0.87059E+00
rms(prec ) = 0.90577E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9085
1.5976 0.3882 0.8998 0.7484
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22049.58352127
-Hartree energ DENC = -36731.16041367
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.20598374
PAW double counting = 33024.46669941 -32355.41577895
entropy T*S EENTRO = 0.00685583
eigenvalues EBANDS = -2601.53823600
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.96949416 eV
energy without entropy = -444.97634999 energy(sigma->0) = -444.97177943
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) : 0.6112671E+00 (-0.1576075E+00)
number of electron 325.9999697 magnetization
augmentation part 9.1382761 magnetization
Broyden mixing:
rms(total) = 0.33136E+00 rms(broyden)= 0.32947E+00
rms(prec ) = 0.33946E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0749
2.1567 1.1325 1.1325 0.3873 0.5657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22049.58352127
-Hartree energ DENC = -36743.31733692
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.12879997
PAW double counting = 33804.13758138 -33134.89689099
entropy T*S EENTRO = -0.01852783
eigenvalues EBANDS = -2589.85724813
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.35822705 eV
energy without entropy = -444.33969922 energy(sigma->0) = -444.35205111
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.8611194E-01 (-0.6356903E-01)
number of electron 325.9999697 magnetization
augmentation part 9.3860592 magnetization
Broyden mixing:
rms(total) = 0.50078E+00 rms(broyden)= 0.49678E+00
rms(prec ) = 0.55874E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9758
2.2291 0.9514 0.9514 0.3821 0.6962 0.6445
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22049.58352127
-Hartree energ DENC = -36760.64669113
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.83995472
PAW double counting = 35004.75391134 -34335.30701866
entropy T*S EENTRO = -0.07129734
eigenvalues EBANDS = -2574.47859340
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.44433899 eV
energy without entropy = -444.37304165 energy(sigma->0) = -444.42057321
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.1100396E-01 (-0.1385422E+00)
number of electron 325.9999695 magnetization
augmentation part 8.9766123 magnetization
Broyden mixing:
rms(total) = 0.41765E+00 rms(broyden)= 0.41000E+00
rms(prec ) = 0.44470E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9979
2.3275 1.6172 0.8618 0.8618 0.6032 0.4011 0.3129
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22049.58352127
-Hartree energ DENC = -36758.52634767
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.14908027
PAW double counting = 35171.69830555 -34502.35576834
entropy T*S EENTRO = 0.00863142
eigenvalues EBANDS = -2576.87263174
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.43333503 eV
energy without entropy = -444.44196646 energy(sigma->0) = -444.43621217
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) : 0.8374212E-01 (-0.3603102E-01)
number of electron 325.9999696 magnetization
augmentation part 9.1261162 magnetization
Broyden mixing:
rms(total) = 0.50459E-01 rms(broyden)= 0.46675E-01
rms(prec ) = 0.51106E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0189
2.1431 2.1431 0.9290 0.9290 0.6374 0.6374 0.4064 0.3258
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22049.58352127
-Hartree energ DENC = -36761.10320817
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.23596656
PAW double counting = 35103.68789265 -34434.17783935
entropy T*S EENTRO = -0.02008275
eigenvalues EBANDS = -2574.43771733
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.34959291 eV
energy without entropy = -444.32951016 energy(sigma->0) = -444.34289866
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.1715258E-01 (-0.1855282E-02)
number of electron 325.9999695 magnetization
augmentation part 9.1362971 magnetization
Broyden mixing:
rms(total) = 0.31131E-01 rms(broyden)= 0.31014E-01
rms(prec ) = 0.34263E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0613
2.4194 2.1512 0.9559 0.9559 0.9851 0.7325 0.6168 0.4077 0.3270
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22049.58352127
-Hartree energ DENC = -36760.92793794
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.22821158
PAW double counting = 35006.72499400 -34337.16181752
entropy T*S EENTRO = -0.02011402
eigenvalues EBANDS = -2574.67547707
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.36674549 eV
energy without entropy = -444.34663147 energy(sigma->0) = -444.36004082
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.5439665E-02 (-0.8400404E-03)
number of electron 325.9999696 magnetization
augmentation part 9.1565573 magnetization
Broyden mixing:
rms(total) = 0.30545E-01 rms(broyden)= 0.30207E-01
rms(prec ) = 0.34114E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1091
2.5166 2.5166 1.4151 0.8693 0.8693 0.9141 0.6315 0.6226 0.4087 0.3273
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22049.58352127
-Hartree energ DENC = -36762.43285311
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.30101762
PAW double counting = 34966.03201343 -34296.45387792
entropy T*S EENTRO = -0.01866347
eigenvalues EBANDS = -2573.26521718
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.37218516 eV
energy without entropy = -444.35352169 energy(sigma->0) = -444.36596400
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.2589021E-02 (-0.1369606E-03)
number of electron 325.9999695 magnetization
augmentation part 9.1407626 magnetization
Broyden mixing:
rms(total) = 0.12851E-01 rms(broyden)= 0.12554E-01
rms(prec ) = 0.14539E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1602
3.0103 2.4163 1.7089 0.9112 0.9112 0.8622 0.8622 0.7502 0.5943 0.4080
0.3269
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22049.58352127
-Hartree energ DENC = -36763.30308504
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.34937918
PAW double counting = 34922.73620336 -34253.16389899
entropy T*S EENTRO = -0.01947668
eigenvalues EBANDS = -2572.43929148
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.37477418 eV
energy without entropy = -444.35529750 energy(sigma->0) = -444.36828195
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.2449767E-02 (-0.8650048E-04)
number of electron 325.9999695 magnetization
augmentation part 9.1384326 magnetization
Broyden mixing:
rms(total) = 0.13615E-01 rms(broyden)= 0.13588E-01
rms(prec ) = 0.15237E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1719
3.0641 2.5136 1.7517 1.0129 1.0129 0.8874 0.8874 0.9334 0.6594 0.6040
0.4084 0.3271
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22049.58352127
-Hartree energ DENC = -36764.12126100
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.38053472
PAW double counting = 34908.24496156 -34238.67335980
entropy T*S EENTRO = -0.01972059
eigenvalues EBANDS = -2571.65377430
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.37722394 eV
energy without entropy = -444.35750335 energy(sigma->0) = -444.37065041
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.1448196E-02 (-0.1852410E-04)
number of electron 325.9999695 magnetization
augmentation part 9.1411475 magnetization
Broyden mixing:
rms(total) = 0.91207E-02 rms(broyden)= 0.91180E-02
rms(prec ) = 0.10278E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2477
3.3006 2.3694 2.3694 1.2721 1.2721 0.9256 0.9256 0.8887 0.8887 0.6711
0.6020 0.4083 0.3270
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22049.58352127
-Hartree energ DENC = -36764.41975737
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.37581724
PAW double counting = 34901.24048230 -34231.66723489
entropy T*S EENTRO = -0.01944866
eigenvalues EBANDS = -2571.35392623
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.37867214 eV
energy without entropy = -444.35922348 energy(sigma->0) = -444.37218925
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) :-0.2587679E-02 (-0.4392735E-04)
number of electron 325.9999695 magnetization
augmentation part 9.1462848 magnetization
Broyden mixing:
rms(total) = 0.38414E-02 rms(broyden)= 0.36985E-02
rms(prec ) = 0.44529E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2589
3.4982 2.5560 2.5560 1.0599 1.0599 1.0785 1.0785 0.9285 0.9285 0.3270
0.4083 0.8692 0.6015 0.6755
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22049.58352127
-Hartree energ DENC = -36765.12766028
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.38417437
PAW double counting = 34906.78418899 -34237.21114456
entropy T*S EENTRO = -0.01885484
eigenvalues EBANDS = -2570.65735898
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.38125982 eV
energy without entropy = -444.36240498 energy(sigma->0) = -444.37497487
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.8095993E-03 (-0.9281166E-05)
number of electron 325.9999695 magnetization
augmentation part 9.1469542 magnetization
Broyden mixing:
rms(total) = 0.38831E-02 rms(broyden)= 0.38779E-02
rms(prec ) = 0.44436E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2798
3.4954 2.6460 2.6460 1.2821 1.2821 1.1709 1.1709 0.8986 0.8986 0.3270
0.4083 0.8511 0.8511 0.6019 0.6673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22049.58352127
-Hartree energ DENC = -36765.31913612
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.38396656
PAW double counting = 34908.80052755 -34239.22836594
entropy T*S EENTRO = -0.01885593
eigenvalues EBANDS = -2570.46560103
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.38206942 eV
energy without entropy = -444.36321349 energy(sigma->0) = -444.37578411
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.5276221E-03 (-0.8069561E-05)
number of electron 325.9999695 magnetization
augmentation part 9.1462566 magnetization
Broyden mixing:
rms(total) = 0.26516E-02 rms(broyden)= 0.26497E-02
rms(prec ) = 0.30428E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3571
4.5004 2.6032 2.6032 1.6467 1.6467 1.0344 1.0344 1.0763 0.9199 0.9199
0.3270 0.4083 0.8609 0.8609 0.6021 0.6697
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22049.58352127
-Hartree energ DENC = -36765.51141407
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.38668067
PAW double counting = 34914.19724198 -34244.62662273
entropy T*S EENTRO = -0.01892026
eigenvalues EBANDS = -2570.27495810
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.38259704 eV
energy without entropy = -444.36367678 energy(sigma->0) = -444.37629029
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1600
total energy-change (2. order) :-0.4473144E-03 (-0.4210223E-05)
number of electron 325.9999695 magnetization
augmentation part 9.1456189 magnetization
Broyden mixing:
rms(total) = 0.17044E-02 rms(broyden)= 0.17002E-02
rms(prec ) = 0.19123E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4346
5.4431 2.9151 2.3933 2.3933 1.1383 1.1383 1.2557 1.2557 0.3270 0.4083
0.9016 0.9016 0.9300 0.8575 0.8575 0.6018 0.6701
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22049.58352127
-Hartree energ DENC = -36765.72541366
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.38954061
PAW double counting = 34915.31652041 -34245.74607940
entropy T*S EENTRO = -0.01897133
eigenvalues EBANDS = -2570.06403645
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.38304436 eV
energy without entropy = -444.36407303 energy(sigma->0) = -444.37672058
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1648
total energy-change (2. order) :-0.1728071E-03 (-0.3741293E-05)
number of electron 325.9999695 magnetization
augmentation part 9.1455448 magnetization
Broyden mixing:
rms(total) = 0.18410E-02 rms(broyden)= 0.18407E-02
rms(prec ) = 0.20281E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4626
6.4765 2.9156 2.2902 2.2902 1.3925 1.3925 0.9452 0.9452 0.3270 0.4083
1.0651 1.0651 0.6019 0.6689 0.8594 0.8594 0.9119 0.9119
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22049.58352127
-Hartree energ DENC = -36765.77283445
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.38696980
PAW double counting = 34914.94391084 -34245.37258427
entropy T*S EENTRO = -0.01896871
eigenvalues EBANDS = -2570.01510585
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.38321716 eV
energy without entropy = -444.36424845 energy(sigma->0) = -444.37689426
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1024
total energy-change (2. order) :-0.2730227E-04 (-0.5345922E-06)
number of electron 325.9999695 magnetization
augmentation part 9.1455210 magnetization
Broyden mixing:
rms(total) = 0.11860E-02 rms(broyden)= 0.11841E-02
rms(prec ) = 0.13067E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4624
6.5392 3.0176 2.3317 2.3317 1.4574 1.4574 1.0628 1.0628 0.3270 0.4083
0.9089 0.9089 1.0121 1.0121 0.6019 0.6686 0.9680 0.8541 0.8541
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22049.58352127
-Hartree energ DENC = -36765.76021745
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.38588277
PAW double counting = 34913.83510567 -34244.26335539
entropy T*S EENTRO = -0.01900466
eigenvalues EBANDS = -2570.02705089
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.38324446 eV
energy without entropy = -444.36423981 energy(sigma->0) = -444.37690958
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1136
total energy-change (2. order) :-0.4814292E-04 (-0.9061235E-06)
number of electron 325.9999695 magnetization
augmentation part 9.1454014 magnetization
Broyden mixing:
rms(total) = 0.58925E-03 rms(broyden)= 0.58463E-03
rms(prec ) = 0.64696E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4644
6.7441 3.0883 2.3378 2.3378 1.4127 1.4127 1.2596 1.2596 1.0011 1.0011
0.3270 0.4083 0.9026 0.9026 0.9665 0.9665 0.6019 0.6693 0.8441 0.8441
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22049.58352127
-Hartree energ DENC = -36765.77220732
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.38589728
PAW double counting = 34913.94685287 -34244.37529638
entropy T*S EENTRO = -0.01904029
eigenvalues EBANDS = -2570.01489424
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.38329261 eV
energy without entropy = -444.36425232 energy(sigma->0) = -444.37694585
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1008
total energy-change (2. order) :-0.2999554E-04 (-0.2293539E-06)
number of electron 325.9999695 magnetization
augmentation part 9.1451825 magnetization
Broyden mixing:
rms(total) = 0.29445E-03 rms(broyden)= 0.29052E-03
rms(prec ) = 0.32229E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5274
7.2030 2.9861 2.9776 2.1919 2.1919 1.3515 1.3515 1.0261 1.0261 1.3957
0.3270 0.4083 0.9076 0.9076 0.9759 0.9759 0.8686 0.8686 0.6019 0.6689
0.8646
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22049.58352127
-Hartree energ DENC = -36765.79539374
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.38665710
PAW double counting = 34914.26716458 -34244.69591692
entropy T*S EENTRO = -0.01905952
eigenvalues EBANDS = -2569.99216958
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.38332260 eV
energy without entropy = -444.36426308 energy(sigma->0) = -444.37696943
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1120
total energy-change (2. order) :-0.3047215E-04 (-0.2522649E-06)
number of electron 325.9999695 magnetization
augmentation part 9.1450587 magnetization
Broyden mixing:
rms(total) = 0.19602E-03 rms(broyden)= 0.19410E-03
rms(prec ) = 0.21044E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5158
7.3125 3.5563 2.8028 2.2353 2.2353 1.3601 1.3601 1.0203 1.0203 1.0415
1.0415 0.3270 0.4083 0.9076 0.9076 0.9763 0.9763 0.9579 0.6019 0.6692
0.8146 0.8146
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22049.58352127
-Hartree energ DENC = -36765.81082931
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.38687777
PAW double counting = 34913.94544510 -34244.37412776
entropy T*S EENTRO = -0.01907003
eigenvalues EBANDS = -2569.97704432
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.38335307 eV
energy without entropy = -444.36428305 energy(sigma->0) = -444.37699640
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.4654059E-05 (-0.7130108E-07)
number of electron 325.9999695 magnetization
augmentation part 9.1450587 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22049.58352127
-Hartree energ DENC = -36765.80695242
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.38655311
PAW double counting = 34913.90604558 -34244.33461468
entropy T*S EENTRO = -0.01907794
eigenvalues EBANDS = -2569.98070684
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.38335773 eV
energy without entropy = -444.36427979 energy(sigma->0) = -444.37699841
--------------------------------------------------------------------------------------------------------
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 -89.6044 2 -89.6456 3 -89.6034 4 -89.6142 5 -89.7361
6 -89.7498 7 -89.4702 8 -89.9476 9 -89.4714 10 -89.9411
11 -90.5067 12 -89.5753 13 -89.6177 14 -89.5822 15 -89.6613
16 -89.7345 17 -89.7427 18 -89.5879 19 -89.9390 20 -89.5995
21 -89.9485 22 -89.6005 23 -89.6525 24 -89.6030 25 -89.6170
26 -89.8715 27 -89.7243 28 -89.4496 29 -89.9489 30 -89.4679
31 -89.9391 32 -89.5787 33 -89.6182 34 -89.5791 35 -89.6574
36 -89.6828 37 -89.8501 38 -89.6095 39 -89.9364 40 -89.6156
41 -89.9458 42 -90.4590 43 -76.5656 44 -76.5980 45 -76.7399
46 -76.7454 47 -76.5231 48 -76.3383 49 -76.7430 50 -76.7428
51 -76.2976 52 -76.5479 53 -76.7373 54 -76.7419 55 -76.5658
56 -76.5180 57 -76.7444 58 -76.7371 59 -39.8058 60 -40.0474
61 -40.0797 62 -39.7488 63 -40.2977 64 -40.0769 65 -40.0497
66 -40.1280 67 -39.7218 68 -40.0523 69 -40.0770 70 -39.7285
71 -40.0772 72 -40.0454 73 -38.5412 74 -68.3650 75 -80.7863
76 -80.5468 77 -80.5334 78 -80.9770 79 -79.9068 80 -79.6617
E-fermi : -0.5748 XC(G=0): -5.5573 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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200 3.3913 -0.00000
201 3.4132 -0.00000
202 3.4181 -0.00000
203 3.4335 -0.00000
204 3.4425 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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2 -25.1176 2.00000
3 -24.5989 2.00000
4 -24.5329 2.00000
5 -24.0379 2.00000
6 -21.3223 2.00000
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10 -21.2026 2.00000
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14 -20.6473 2.00000
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16 -20.6269 2.00000
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19 -20.5654 2.00000
20 -20.5398 2.00000
21 -20.3934 2.00000
22 -20.3602 2.00000
23 -16.4254 2.00000
24 -11.6028 2.00000
25 -11.5896 2.00000
26 -11.0059 2.00000
27 -10.9622 2.00000
28 -10.7889 2.00000
29 -10.7049 2.00000
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31 -10.5818 2.00000
32 -10.5496 2.00000
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k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
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3 -24.5992 2.00000
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k-point 4 : 0.5000 0.0000 0.5000
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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
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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 28005.48906-33446.82019 27490.84911 86.05086 -87.21294 -140.54250
Hartree 32438.71893-27176.76676 31503.95087 76.29118 -92.22678 -89.16492
E(xc) -1327.93163 -1329.50027 -1327.33582 0.09526 0.00632 -0.20674
Local -64694.02341 56345.69076-63221.76136 -175.99808 184.57000 206.84253
n-local 896.95089 907.45451 909.49814 -2.56574 1.80048 0.35040
augment -25.94318 -17.53962 -26.30090 1.41761 -1.01193 5.10035
Kinetic 4559.28359 4554.98995 4506.78197 14.30283 -6.53053 16.24888
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.8990940 -17.9349727 -19.7613404 -0.4060829 -0.6053815 -1.3720040
in kB -2.2084057 -13.6620945 -15.0533432 -0.3093366 -0.4611537 -1.0451339
external PRESSURE = -10.3079478 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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-.412E+02 0.108E+03 0.305E+02 0.464E+02 -.109E+03 -.352E+02 -.527E+01 0.816E+00 0.466E+01 -.151E-04 -.880E-04 0.691E-04
0.118E+02 -.140E+03 -.124E+02 -.121E+02 0.147E+03 0.126E+02 0.275E+00 -.669E+01 -.187E+00 0.142E-03 0.939E-03 -.138E-03
0.169E+02 -.481E+03 -.219E+02 -.177E+02 0.478E+03 0.228E+02 0.834E+00 0.293E+01 -.864E+00 0.228E-03 0.299E-02 -.224E-03
-.208E+03 -.753E+03 -.517E+02 0.249E+03 0.767E+03 0.443E+02 -.412E+02 -.142E+02 0.733E+01 -.186E-03 0.257E-02 -.812E-03
-.420E+02 -.766E+03 0.331E+03 0.512E+02 0.786E+03 -.374E+03 -.911E+01 -.198E+02 0.429E+02 0.574E-03 0.255E-02 0.126E-02
0.482E+02 -.784E+03 -.325E+03 -.574E+02 0.802E+03 0.368E+03 0.921E+01 -.180E+02 -.432E+02 -.870E-04 0.236E-02 -.131E-02
0.199E+03 -.744E+03 0.518E+02 -.239E+03 0.757E+03 -.461E+02 0.400E+02 -.127E+02 -.574E+01 -.100E-03 0.240E-02 0.703E-03
0.158E+03 -.758E+03 -.200E+03 -.167E+03 0.767E+03 0.211E+03 0.924E+01 -.874E+01 -.113E+02 0.381E-02 0.265E-03 -.396E-02
-.190E+03 -.691E+03 0.249E+03 0.201E+03 0.692E+03 -.262E+03 -.103E+02 -.764E-01 0.126E+02 -.349E-02 0.197E-02 0.472E-02
-----------------------------------------------------------------------------------------------
-.708E+02 0.404E+01 0.606E+01 0.568E-13 -.364E-11 -.114E-12 0.709E+02 -.405E+01 -.610E+01 -.409E-03 0.191E-01 0.194E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50040 7.77424 0.68505 0.000699 0.009803 0.001739
6.50237 9.75550 4.82086 -0.006934 -0.006945 -0.003164
0.75212 7.77276 2.09269 0.001023 0.003335 0.004827
0.75339 9.70464 3.44588 -0.008434 -0.010395 0.005717
6.55009 13.69873 4.72166 -0.006507 -0.002082 0.004947
0.78846 13.60687 3.33788 0.018798 0.001126 0.004942
6.51640 11.61331 0.70141 -0.003651 -0.022011 0.004784
6.47339 5.80302 4.79068 0.000284 -0.001657 0.004866
0.76135 11.60939 2.09189 0.001113 -0.030799 0.001395
0.72553 5.78464 3.40486 0.000539 0.002399 -0.003742
2.58331 16.61844 5.69320 -0.046761 0.018933 0.031812
6.50238 7.78920 6.11771 0.003007 0.005961 -0.002163
6.50770 9.71359 10.17670 0.004555 -0.008811 -0.003145
0.75593 7.79849 7.51581 -0.000786 -0.000667 -0.002396
0.76070 9.77669 8.80167 -0.001715 -0.018040 0.003655
6.51864 13.60742 10.28221 0.001703 -0.002360 0.032877
0.77026 13.70546 8.92440 0.001952 0.088831 -0.040157
6.51439 11.75199 6.10025 -0.006539 -0.009155 -0.003215
6.47359 5.78327 10.21526 0.002115 0.004054 0.002895
0.75749 11.77264 7.51291 -0.004078 -0.015966 0.002656
0.72701 5.80440 8.83212 0.000790 0.002138 -0.005017
2.66725 7.77260 0.68541 0.001445 0.002306 0.000205
2.67048 9.75358 4.81830 0.006204 -0.031068 -0.026508
4.58372 7.77229 2.09096 0.002005 0.012968 0.008033
4.58795 9.70483 3.44403 0.008627 0.003650 -0.002015
2.71843 13.64331 4.68533 -0.008591 0.038747 0.044749
4.64685 13.61481 3.33668 -0.023355 0.010800 0.007196
2.67912 11.60160 0.71977 0.006406 -0.016359 0.004257
2.64193 5.80047 4.78989 0.000501 -0.002119 0.003516
4.60538 11.61321 2.08977 0.003592 -0.009650 0.004225
4.55741 5.78557 3.40433 0.002608 0.000544 -0.005610
2.67021 7.78826 6.11489 -0.000908 -0.014115 0.005249
2.67433 9.71181 10.18016 -0.006267 -0.006472 0.001891
4.58559 7.79332 7.51458 0.001667 -0.011948 -0.006146
4.59046 9.76480 8.80362 0.001624 -0.016305 0.012694
2.66863 13.58710 10.30665 0.032266 0.012922 0.021660
4.57900 13.63616 8.94628 0.014396 0.071209 -0.048134
2.67313 11.73722 6.10841 0.008851 0.000402 -0.009131
2.64200 5.78246 10.21629 -0.000410 -0.002106 0.004934
4.59466 11.74464 7.50115 0.006339 -0.012402 0.017353
4.55750 5.80281 8.83184 0.000130 -0.006119 -0.002340
4.59724 16.65851 8.05280 -0.010975 -0.019418 0.014760
2.73467 14.99994 5.63347 0.038549 0.012900 -0.030867
0.85393 14.93526 2.30221 -0.010932 -0.018136 0.006102
2.55878 4.50235 5.86628 0.001068 0.004775 0.002527
0.64109 4.47574 2.34111 0.003469 0.005451 0.001791
2.77375 14.91088 0.50384 -0.001988 -0.018860 0.001928
0.92386 15.14307 8.10657 0.113744 -0.229962 0.087908
2.55765 4.47561 0.44483 0.002745 0.001408 0.000039
0.64328 4.51420 7.74607 0.002133 0.005086 0.001568
6.49915 15.06246 5.66077 0.041197 0.049801 -0.015429
4.70448 14.93269 2.29110 0.001107 -0.018714 0.010407
6.38926 4.50660 5.86900 0.003262 0.002588 0.000430
4.47408 4.47656 2.34068 0.003001 0.003423 0.002572
6.60261 14.93376 0.48124 0.001200 -0.008012 -0.006803
4.55064 15.03154 8.06163 -0.043479 0.029469 0.018326
6.38998 4.47680 0.44432 0.002298 0.005482 -0.001788
4.47395 4.51151 7.74753 0.001978 -0.000692 0.000316
0.08962 15.02301 1.64753 -0.005904 0.020087 -0.001345
7.14992 4.42434 6.52131 0.001446 -0.000889 0.000063
1.39957 4.38869 1.68862 0.001073 0.000256 0.001784
2.00785 15.02962 1.15054 -0.000770 0.003381 0.000044
0.17082 15.74961 8.00107 -0.211612 0.135935 -0.008825
7.14807 4.39085 1.09762 -0.000050 -0.000294 -0.001092
1.40450 4.42799 7.09491 0.001323 0.000455 0.001951
7.21421 15.73485 5.62406 -0.072272 -0.045157 -0.013881
3.92961 15.02726 1.64835 0.003082 0.007769 0.006273
3.31878 4.41894 6.51895 0.002119 0.002232 0.000617
5.23226 4.39042 1.68772 0.000242 -0.000754 0.001782
5.83767 15.03630 1.13617 0.001406 0.002635 -0.011473
3.31596 4.38951 1.09771 0.001351 -0.000273 -0.000069
5.23502 4.42748 7.09587 0.001640 -0.000683 0.000931
3.47459 18.33492 6.95022 -0.033005 0.020450 0.003509
3.51975 17.29441 6.91909 0.055154 -0.108697 0.031066
6.13875 17.06456 7.81089 0.010725 -0.014736 -0.032110
2.88019 17.23411 4.25335 0.121417 -0.011897 -0.074958
4.29723 17.23284 9.51401 -0.023858 -0.052204 -0.004033
1.00606 16.93613 5.87692 -0.069683 -0.021262 0.000841
3.37400 20.06391 7.09052 0.046963 0.049790 -0.059496
4.39830 19.82377 5.83244 0.012535 0.174686 -0.015560
-----------------------------------------------------------------------------------
total drift: 0.010971 0.006777 -0.039564
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.3833577290 eV
energy without entropy= -444.3642797863 energy(sigma->0) = -444.37699841
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.705
2 0.724 0.924 0.061 1.709
3 0.724 0.925 0.057 1.706
4 0.723 0.931 0.062 1.716
5 0.704 0.926 0.164 1.794
6 0.709 0.930 0.151 1.790
7 0.725 0.940 0.059 1.725
8 0.706 0.915 0.148 1.769
9 0.725 0.941 0.060 1.726
10 0.706 0.917 0.148 1.771
11 0.628 0.956 0.485 2.070
12 0.725 0.926 0.057 1.708
13 0.723 0.930 0.062 1.715
14 0.725 0.925 0.057 1.707
15 0.724 0.922 0.060 1.706
16 0.709 0.929 0.151 1.790
17 0.705 0.924 0.162 1.790
18 0.725 0.920 0.056 1.701
19 0.706 0.917 0.148 1.772
20 0.726 0.918 0.055 1.699
21 0.706 0.915 0.148 1.769
22 0.724 0.925 0.057 1.706
23 0.723 0.926 0.061 1.710
24 0.724 0.925 0.057 1.706
25 0.723 0.930 0.062 1.715
26 0.705 0.919 0.165 1.788
27 0.709 0.928 0.152 1.789
28 0.725 0.943 0.060 1.728
29 0.706 0.915 0.148 1.769
30 0.725 0.939 0.059 1.723
31 0.706 0.917 0.148 1.771
32 0.725 0.926 0.057 1.708
33 0.723 0.930 0.062 1.715
34 0.725 0.926 0.057 1.708
35 0.723 0.924 0.060 1.708
36 0.709 0.933 0.152 1.795
37 0.704 0.920 0.166 1.791
38 0.724 0.923 0.056 1.704
39 0.706 0.918 0.148 1.772
40 0.724 0.922 0.056 1.702
41 0.706 0.916 0.148 1.770
42 0.627 0.955 0.485 2.068
43 1.236 2.975 0.005 4.216
44 1.247 2.934 0.009 4.190
45 1.247 2.932 0.009 4.188
46 1.247 2.931 0.009 4.187
47 1.247 2.935 0.009 4.191
48 1.245 2.942 0.010 4.197
49 1.247 2.931 0.009 4.187
50 1.247 2.932 0.009 4.188
51 1.245 2.941 0.010 4.195
52 1.247 2.935 0.009 4.191
53 1.247 2.932 0.009 4.188
54 1.247 2.931 0.009 4.187
55 1.247 2.933 0.009 4.189
56 1.235 2.977 0.005 4.217
57 1.247 2.931 0.009 4.187
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 0.149 0.006 0.000 0.155
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.145 0.006 0.000 0.152
67 0.136 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 0.145 0.004 0.000 0.149
74 0.960 2.266 0.008 3.233
75 1.472 3.753 0.005 5.231
76 1.474 3.751 0.006 5.231
77 1.474 3.750 0.006 5.230
78 1.471 3.756 0.005 5.233
79 1.503 3.557 0.004 5.063
80 1.505 3.546 0.004 5.054
--------------------------------------------------
tot 61.83 110.41 5.01 177.24
total amount of memory used by VASP MPI-rank0 810215. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9200. 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): 759.996
User time (sec): 758.308
System time (sec): 1.688
Elapsed time (sec): 760.073
Maximum memory used (kb): 1575496.
Average memory used (kb): N/A
Minor page faults: 173519
Major page faults: 0
Voluntary context switches: 8082