./iterations/neb0_image08_iter58_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 21:10:34
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.849 0.308 0.063- 13 2.36 3 2.38 19 2.38 24 2.38
2 0.850 0.385 0.445- 12 2.35 25 2.35 4 2.36 18 2.37
3 0.099 0.307 0.193- 4 2.36 22 2.38 1 2.38 10 2.38
4 0.100 0.383 0.318- 9 2.33 2 2.36 23 2.36 3 2.36
5 0.860 0.542 0.439- 51 1.64 6 2.37 18 2.38 27 2.38
6 0.105 0.538 0.307- 44 1.67 9 2.35 5 2.37 26 2.38
7 0.851 0.459 0.066- 13 2.34 16 2.35 30 2.36 9 2.37
8 0.846 0.230 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.101 0.459 0.195- 4 2.33 6 2.35 28 2.36 7 2.37
10 0.095 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38
11 0.354 0.662 0.516- 76 1.62 43 1.69 80 1.69 74 1.75 78 1.75
12 0.850 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.850 0.384 0.939- 7 2.34 35 2.36 15 2.36 1 2.36
14 0.100 0.309 0.694- 15 2.37 32 2.37 12 2.37 21 2.39
15 0.100 0.388 0.812- 13 2.36 33 2.36 14 2.37 20 2.39
16 0.851 0.537 0.951- 55 1.67 7 2.35 17 2.38 37 2.39
17 0.102 0.543 0.823- 48 1.62 16 2.38 36 2.38 20 2.40
18 0.851 0.464 0.562- 2 2.37 5 2.38 20 2.38 40 2.38
19 0.846 0.229 0.943- 57 1.69 21 2.37 41 2.37 1 2.38
20 0.101 0.467 0.692- 18 2.38 38 2.38 15 2.39 17 2.40
21 0.096 0.230 0.815- 50 1.69 39 2.36 19 2.37 14 2.39
22 0.349 0.308 0.063- 33 2.36 3 2.38 24 2.38 39 2.38
23 0.349 0.386 0.445- 32 2.35 4 2.36 25 2.36 38 2.37
24 0.599 0.308 0.193- 25 2.36 22 2.38 1 2.38 31 2.38
25 0.600 0.384 0.319- 30 2.34 2 2.35 23 2.36 24 2.36
26 0.357 0.542 0.434- 43 1.62 27 2.37 6 2.38 38 2.39
27 0.610 0.539 0.308- 52 1.68 30 2.36 26 2.37 5 2.38
28 0.352 0.458 0.068- 33 2.34 36 2.34 9 2.36 30 2.37
29 0.345 0.230 0.442- 45 1.69 10 2.37 31 2.37 32 2.39
30 0.603 0.459 0.195- 25 2.34 7 2.36 27 2.36 28 2.37
31 0.596 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38
32 0.349 0.308 0.564- 23 2.35 34 2.37 14 2.37 29 2.39
33 0.350 0.384 0.939- 28 2.34 22 2.36 35 2.36 15 2.36
34 0.599 0.308 0.694- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.600 0.387 0.812- 33 2.36 13 2.36 34 2.36 40 2.38
36 0.352 0.537 0.953- 47 1.67 28 2.34 37 2.38 17 2.38
37 0.599 0.541 0.822- 56 1.63 36 2.38 40 2.38 16 2.39
38 0.350 0.465 0.561- 23 2.37 40 2.38 20 2.38 26 2.39
39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.37 22 2.38
40 0.600 0.465 0.692- 35 2.38 38 2.38 18 2.38 37 2.38
41 0.596 0.230 0.815- 58 1.69 39 2.37 19 2.37 34 2.39
42 0.588 0.662 0.748- 75 1.60 77 1.60 56 1.66 74 1.70
43 0.363 0.595 0.519- 26 1.62 11 1.69
44 0.112 0.590 0.209- 59 1.01 6 1.67
45 0.335 0.178 0.541- 68 1.00 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.364 0.589 0.047- 62 1.01 36 1.67
48 0.125 0.603 0.778- 63 0.99 17 1.62
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.085 0.179 0.714- 65 1.01 21 1.69
51 0.870 0.591 0.536- 66 0.99 5 1.64
52 0.616 0.591 0.211- 67 1.01 27 1.68
53 0.834 0.178 0.541- 60 1.00 8 1.69
54 0.585 0.178 0.216- 69 1.00 31 1.69
55 0.861 0.590 0.045- 70 1.01 16 1.67
56 0.595 0.596 0.746- 37 1.63 42 1.66
57 0.835 0.177 0.041- 64 1.00 19 1.69
58 0.585 0.179 0.714- 72 1.01 41 1.69
59 0.011 0.594 0.149- 44 1.01
60 0.934 0.175 0.601- 53 1.00
61 0.183 0.174 0.156- 46 1.00
62 0.264 0.594 0.106- 47 1.01
63 0.091 0.624 0.703- 48 0.99
64 0.934 0.174 0.101- 57 1.00
65 0.184 0.176 0.654- 50 1.01
66 0.943 0.623 0.522- 51 0.99
67 0.514 0.595 0.153- 52 1.01
68 0.434 0.175 0.601- 45 1.00
69 0.684 0.174 0.156- 54 1.00
70 0.761 0.595 0.105- 55 1.01
71 0.433 0.174 0.101- 49 1.00
72 0.684 0.175 0.654- 58 1.01
73 0.433 0.754 0.661- 79 0.94
74 0.436 0.689 0.653- 42 1.70 11 1.75
75 0.783 0.680 0.717- 42 1.60
76 0.275 0.681 0.384- 11 1.62
77 0.553 0.678 0.889- 42 1.60
78 0.141 0.663 0.574- 11 1.75
79 0.436 0.791 0.658- 73 0.94
80 0.558 0.675 0.465- 11 1.69
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)
0.849439880 0.307620530 0.062862290
0.849876390 0.385159460 0.444565620
0.099472540 0.307416580 0.192904810
0.099858900 0.383458650 0.318229240
0.859615890 0.541820610 0.438713150
0.105352730 0.538375550 0.306508590
0.851056630 0.458614320 0.065858190
0.845559820 0.229726770 0.442264490
0.100617040 0.458904100 0.194505300
0.095455400 0.228973340 0.313779800
0.353946150 0.661971520 0.515635600
0.849697680 0.307960880 0.564960730
0.850179330 0.384163710 0.938644130
0.099849590 0.309218760 0.694185920
0.100436840 0.387815220 0.812121690
0.850673920 0.537384020 0.951136800
0.102046330 0.543066110 0.823120400
0.850887170 0.464092840 0.561692920
0.845620490 0.228985470 0.942667810
0.100590010 0.466844080 0.691868710
0.095842140 0.230165030 0.814807680
0.349166330 0.307597020 0.062767780
0.349375760 0.386266660 0.445033870
0.599100700 0.307770490 0.192874630
0.599564180 0.383813790 0.318621510
0.357498000 0.542297650 0.434223820
0.610118220 0.539375250 0.307816500
0.351892650 0.458345460 0.067839110
0.345424250 0.229842340 0.442107960
0.603134270 0.459478600 0.195209860
0.595512040 0.229295280 0.313871140
0.349115670 0.308483250 0.564098660
0.349977580 0.384224040 0.939447680
0.599021700 0.308427580 0.693576090
0.599644420 0.386508400 0.812403000
0.351588360 0.536599980 0.953315610
0.599165550 0.540680770 0.821617590
0.350301880 0.465360360 0.561270200
0.345774460 0.228969770 0.942795790
0.600061260 0.464816680 0.691592100
0.595545170 0.229693070 0.814592390
0.588404830 0.661824190 0.748407570
0.362774800 0.595165040 0.518792030
0.112029030 0.589563840 0.208914760
0.334680470 0.178384610 0.540678290
0.084339450 0.177270010 0.215951690
0.364235790 0.588812840 0.047298700
0.125314600 0.603409350 0.777778850
0.334478100 0.177450180 0.041093920
0.084634860 0.179498840 0.714075480
0.869796310 0.591331000 0.535742300
0.616151050 0.590911460 0.210912920
0.834398120 0.178323590 0.540940580
0.584654080 0.177664440 0.215814690
0.860827980 0.589756000 0.044922410
0.595373570 0.596418050 0.746323160
0.834562370 0.177438680 0.040908420
0.584597240 0.178823960 0.714460730
0.011444940 0.593697660 0.149478750
0.933544440 0.175095160 0.601172180
0.183289870 0.173706300 0.155797070
0.263517110 0.594202690 0.106242000
0.090739370 0.623840850 0.703386710
0.933538630 0.173832990 0.101029720
0.184128490 0.175727140 0.654282530
0.942813040 0.623133760 0.521934350
0.513886790 0.595030870 0.152787420
0.433803460 0.174754120 0.600757000
0.683653320 0.174092200 0.155689370
0.761283530 0.594714940 0.105379310
0.433481000 0.173942970 0.101232980
0.683890990 0.175315640 0.654410530
0.432626060 0.754224920 0.661191530
0.435629110 0.688550410 0.653175790
0.782963980 0.680068010 0.716752160
0.275486730 0.681396720 0.384321270
0.552799070 0.678164880 0.888916710
0.140586800 0.662734250 0.573960670
0.436248380 0.791497430 0.658489200
0.558377640 0.675080380 0.464738430
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)
0.84943988 0.30762053 0.06286229
0.84987639 0.38515946 0.44456562
0.09947254 0.30741658 0.19290481
0.09985890 0.38345865 0.31822924
0.85961589 0.54182061 0.43871315
0.10535273 0.53837555 0.30650859
0.85105663 0.45861432 0.06585819
0.84555982 0.22972677 0.44226449
0.10061704 0.45890410 0.19450530
0.09545540 0.22897334 0.31377980
0.35394615 0.66197152 0.51563560
0.84969768 0.30796088 0.56496073
0.85017933 0.38416371 0.93864413
0.09984959 0.30921876 0.69418592
0.10043684 0.38781522 0.81212169
0.85067392 0.53738402 0.95113680
0.10204633 0.54306611 0.82312040
0.85088717 0.46409284 0.56169292
0.84562049 0.22898547 0.94266781
0.10059001 0.46684408 0.69186871
0.09584214 0.23016503 0.81480768
0.34916633 0.30759702 0.06276778
0.34937576 0.38626666 0.44503387
0.59910070 0.30777049 0.19287463
0.59956418 0.38381379 0.31862151
0.35749800 0.54229765 0.43422382
0.61011822 0.53937525 0.30781650
0.35189265 0.45834546 0.06783911
0.34542425 0.22984234 0.44210796
0.60313427 0.45947860 0.19520986
0.59551204 0.22929528 0.31387114
0.34911567 0.30848325 0.56409866
0.34997758 0.38422404 0.93944768
0.59902170 0.30842758 0.69357609
0.59964442 0.38650840 0.81240300
0.35158836 0.53659998 0.95331561
0.59916555 0.54068077 0.82161759
0.35030188 0.46536036 0.56127020
0.34577446 0.22896977 0.94279579
0.60006126 0.46481668 0.69159210
0.59554517 0.22969307 0.81459239
0.58840483 0.66182419 0.74840757
0.36277480 0.59516504 0.51879203
0.11202903 0.58956384 0.20891476
0.33468047 0.17838461 0.54067829
0.08433945 0.17727001 0.21595169
0.36423579 0.58881284 0.04729870
0.12531460 0.60340935 0.77777885
0.33447810 0.17745018 0.04109392
0.08463486 0.17949884 0.71407548
0.86979631 0.59133100 0.53574230
0.61615105 0.59091146 0.21091292
0.83439812 0.17832359 0.54094058
0.58465408 0.17766444 0.21581469
0.86082798 0.58975600 0.04492241
0.59537357 0.59641805 0.74632316
0.83456237 0.17743868 0.04090842
0.58459724 0.17882396 0.71446073
0.01144494 0.59369766 0.14947875
0.93354444 0.17509516 0.60117218
0.18328987 0.17370630 0.15579707
0.26351711 0.59420269 0.10624200
0.09073937 0.62384085 0.70338671
0.93353863 0.17383299 0.10102972
0.18412849 0.17572714 0.65428253
0.94281304 0.62313376 0.52193435
0.51388679 0.59503087 0.15278742
0.43380346 0.17475412 0.60075700
0.68365332 0.17409220 0.15568937
0.76128353 0.59471494 0.10537931
0.43348100 0.17394297 0.10123298
0.68389099 0.17531564 0.65441053
0.43262606 0.75422492 0.66119153
0.43562911 0.68855041 0.65317579
0.78296398 0.68006801 0.71675216
0.27548673 0.68139672 0.38432127
0.55279907 0.67816488 0.88891671
0.14058680 0.66273425 0.57396067
0.43624838 0.79149743 0.65848920
0.55837764 0.67508038 0.46473843
position of ions in cartesian coordinates (Angst):
6.50934274 7.79085907 0.68125498
6.51268776 9.75462552 4.81787321
0.76226802 7.78569379 2.09055958
0.76522874 9.71155046 3.44873301
6.58732253 13.72225713 4.75444847
0.80732851 13.63500685 3.32171328
6.52173206 11.61495799 0.71372233
6.47960946 5.81810612 4.79293527
0.77103844 11.62229702 2.10790451
0.73148428 5.79902460 3.40051328
2.71232474 16.76522311 5.58807706
6.51131829 7.79947884 6.12262632
6.51500922 9.72940695 10.17233048
0.76515739 7.83133616 7.52307330
0.76965755 9.82188582 8.80117391
6.51879932 13.60989517 10.30771680
0.78199123 13.75380092 8.92036979
6.52043347 11.75370808 6.08721221
6.48007438 5.79933181 10.21593615
0.77083131 11.82338654 7.49796110
0.73444790 5.82920558 8.83028268
2.67569650 7.79026365 0.68023075
2.67730139 9.78266668 4.82294776
4.59096857 7.79465698 2.09023251
4.59452027 9.72054481 3.45298415
2.73954292 13.73433874 4.70579644
4.67539693 13.66032546 3.33588744
2.69658857 11.60814879 0.73519007
2.64702057 5.82103307 4.79123891
4.62187822 11.63684692 2.11554001
4.56346831 5.80717812 3.40150315
2.67530829 7.81270849 6.11328384
2.68191319 9.73093488 10.18103876
4.59036319 7.81129858 7.51646442
4.59513515 9.78878904 8.80422254
2.69425676 13.59003841 10.33132913
4.59146553 13.69338932 8.90408344
2.68439834 11.78580955 6.08263109
2.64970426 5.79893419 10.21732310
4.59832944 11.77204020 7.49496340
4.56372219 5.81725263 8.82794952
4.50900505 16.76149180 8.11068742
2.77997957 15.07326884 5.62228412
0.85848966 14.93141172 2.26406357
2.56468991 4.51780431 5.85947121
0.64630164 4.48957573 2.34032461
2.79117528 14.91239175 0.51258831
0.96029831 15.28206588 8.42899162
2.56313913 4.49413875 0.44534550
0.64856540 4.54602352 7.73862164
6.66533610 14.97616717 5.80597860
4.72162711 14.96554182 2.28571815
6.39407623 4.51625891 5.86231371
4.48026268 4.49956514 2.33883991
6.59661089 14.93627841 0.48683584
4.56240720 15.10500282 8.08809813
6.39533490 4.49384750 0.44333518
4.47982711 4.52893138 7.74279669
0.08770372 15.03610568 1.61994008
7.15384440 4.43449504 6.51505922
1.40456860 4.39932050 1.68841335
2.01935797 15.04889617 1.15137218
0.69534487 15.79951814 7.62278466
7.15379988 4.40252907 1.09488534
1.41099503 4.45050069 7.09062989
7.22487061 15.78161023 5.65633825
3.93796586 15.06987082 1.65579700
3.32427929 4.42585779 6.51055981
5.23890376 4.40909388 1.68724618
5.83379182 15.06186951 1.14202298
3.32180825 4.40531445 1.09708812
5.24072505 4.44007896 7.09201706
3.31525676 19.10165117 7.16550452
3.33826943 17.43836539 7.07863586
5.99993128 17.22353843 7.76762951
2.11108236 17.25718961 4.16498953
4.23615455 17.17533938 9.63342150
1.07733071 16.78454016 6.22016101
3.34301496 20.04562221 7.13621867
4.27890369 17.09722072 5.03649120
--------------------------------------------------------------------------------------------------------
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 810212. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9197. 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 2351
Maximum index for augmentation-charges 4219 (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) : 0.2103115E+04 (-0.1160362E+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 = 23812.38009461
-Hartree energ DENC = -37986.50903095
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.13878414
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01193540
eigenvalues EBANDS = -532.99430871
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2103.11482738 eV
energy without entropy = 2103.10289197 energy(sigma->0) = 2103.11084891
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) :-0.2245214E+04 (-0.2154804E+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 = 23812.38009461
-Hartree energ DENC = -37986.50903095
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.13878414
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01818621
eigenvalues EBANDS = -2778.21454739
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.09916050 eV
energy without entropy = -142.11734671 energy(sigma->0) = -142.10522257
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.3240797E+03 (-0.3207935E+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 = 23812.38009461
-Hartree energ DENC = -37986.50903095
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.13878414
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02303067
eigenvalues EBANDS = -3102.25305569
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -466.17888569 eV
energy without entropy = -466.15585501 energy(sigma->0) = -466.17120879
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) :-0.1275694E+02 (-0.1270545E+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 = 23812.38009461
-Hartree energ DENC = -37986.50903095
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.13878414
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02585139
eigenvalues EBANDS = -3115.00717848
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -478.93582919 eV
energy without entropy = -478.90997780 energy(sigma->0) = -478.92721206
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) :-0.4692732E+00 (-0.4690491E+00)
number of electron 326.0000213 magnetization
augmentation part 12.2201052 magnetization
Broyden mixing:
rms(total) = 0.42729E+01 rms(broyden)= 0.42695E+01
rms(prec ) = 0.44595E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23812.38009461
-Hartree energ DENC = -37986.50903095
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.13878414
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02593843
eigenvalues EBANDS = -3115.47636468
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -479.40510243 eV
energy without entropy = -479.37916399 energy(sigma->0) = -479.39645628
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) : 0.3181380E+02 (-0.1440003E+02)
number of electron 326.0000190 magnetization
augmentation part 9.4477979 magnetization
Broyden mixing:
rms(total) = 0.27080E+01 rms(broyden)= 0.27061E+01
rms(prec ) = 0.27668E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9069
0.9069
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23812.38009461
-Hartree energ DENC = -38393.50657282
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.46120497
PAW double counting = 19895.26402810 -19226.32386021
entropy T*S EENTRO = 0.01797572
eigenvalues EBANDS = -2696.76604828
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.59130370 eV
energy without entropy = -447.60927942 energy(sigma->0) = -447.59729561
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.7886799E+00 (-0.5932679E+01)
number of electron 326.0000192 magnetization
augmentation part 9.1240310 magnetization
Broyden mixing:
rms(total) = 0.13684E+01 rms(broyden)= 0.13667E+01
rms(prec ) = 0.14379E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9946
1.1986 0.7907
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23812.38009461
-Hartree energ DENC = -38447.09073761
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.49510722
PAW double counting = 26844.87400579 -26175.97770817
entropy T*S EENTRO = -0.01518550
eigenvalues EBANDS = -2647.92743414
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -448.37998359 eV
energy without entropy = -448.36479809 energy(sigma->0) = -448.37492176
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2456
total energy-change (2. order) : 0.1493255E+01 (-0.8633668E+00)
number of electron 326.0000190 magnetization
augmentation part 9.0226784 magnetization
Broyden mixing:
rms(total) = 0.10023E+01 rms(broyden)= 0.99988E+00
rms(prec ) = 0.10821E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0186
1.2802 1.2802 0.4952
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23812.38009461
-Hartree energ DENC = -38454.69785312
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.08279320
PAW double counting = 30799.15111943 -30129.87112687
entropy T*S EENTRO = 0.00472777
eigenvalues EBANDS = -2641.81835771
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.88672849 eV
energy without entropy = -446.89145626 energy(sigma->0) = -446.88830441
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) : 0.4131851E+00 (-0.1450415E+01)
number of electron 326.0000196 magnetization
augmentation part 9.4258965 magnetization
Broyden mixing:
rms(total) = 0.55503E+00 rms(broyden)= 0.55089E+00
rms(prec ) = 0.64219E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1387
2.2157 0.9623 0.9623 0.4144
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23812.38009461
-Hartree energ DENC = -38471.39352625
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.37647192
PAW double counting = 32841.19596762 -32171.72737519
entropy T*S EENTRO = -0.01357517
eigenvalues EBANDS = -2626.17347515
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.47354340 eV
energy without entropy = -446.45996824 energy(sigma->0) = -446.46901835
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2168
total energy-change (2. order) : 0.4462350E+00 (-0.8797382E-01)
number of electron 326.0000189 magnetization
augmentation part 9.1170340 magnetization
Broyden mixing:
rms(total) = 0.56796E+00 rms(broyden)= 0.56418E+00
rms(prec ) = 0.64030E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0837
2.2745 1.0454 1.0454 0.7019 0.3515
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23812.38009461
-Hartree energ DENC = -38502.06229937
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.43681403
PAW double counting = 34942.70128515 -34273.46410705
entropy T*S EENTRO = -0.01054527
eigenvalues EBANDS = -2597.89042472
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.02730841 eV
energy without entropy = -446.01676314 energy(sigma->0) = -446.02379332
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) : 0.2023115E+00 (-0.3529781E+00)
number of electron 326.0000194 magnetization
augmentation part 9.3209858 magnetization
Broyden mixing:
rms(total) = 0.37416E+00 rms(broyden)= 0.36963E+00
rms(prec ) = 0.43188E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0614
2.3054 1.3198 0.9510 0.9510 0.5261 0.3152
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23812.38009461
-Hartree energ DENC = -38507.68618751
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.74770422
PAW double counting = 34989.37065357 -34320.04580363
entropy T*S EENTRO = -0.03639847
eigenvalues EBANDS = -2592.43693388
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.82499689 eV
energy without entropy = -445.78859842 energy(sigma->0) = -445.81286407
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) : 0.4630315E-01 (-0.1360228E+00)
number of electron 326.0000190 magnetization
augmentation part 9.1594986 magnetization
Broyden mixing:
rms(total) = 0.23247E+00 rms(broyden)= 0.22971E+00
rms(prec ) = 0.25936E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0695
2.1626 1.7578 0.8914 0.8914 0.9660 0.5142 0.3029
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23812.38009461
-Hartree energ DENC = -38506.41316063
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.92794185
PAW double counting = 34972.01390080 -34302.66330207
entropy T*S EENTRO = -0.05075284
eigenvalues EBANDS = -2593.85528965
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.77869374 eV
energy without entropy = -445.72794089 energy(sigma->0) = -445.76177612
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.8139617E-02 (-0.6714883E-01)
number of electron 326.0000194 magnetization
augmentation part 9.2888242 magnetization
Broyden mixing:
rms(total) = 0.23608E+00 rms(broyden)= 0.23441E+00
rms(prec ) = 0.27272E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1374
2.3936 2.3936 0.9027 0.9027 0.8752 0.8752 0.4633 0.2928
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23812.38009461
-Hartree energ DENC = -38505.92586988
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.84026841
PAW double counting = 34794.57458832 -34125.13278021
entropy T*S EENTRO = -0.06756298
eigenvalues EBANDS = -2594.33744581
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.78683335 eV
energy without entropy = -445.71927037 energy(sigma->0) = -445.76431236
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) : 0.2838109E-01 (-0.2812351E-01)
number of electron 326.0000192 magnetization
augmentation part 9.2112036 magnetization
Broyden mixing:
rms(total) = 0.64554E-01 rms(broyden)= 0.61850E-01
rms(prec ) = 0.70550E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1750
2.6916 2.5099 1.1152 0.8874 0.8874 0.8718 0.8718 0.4487 0.2909
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23812.38009461
-Hartree energ DENC = -38505.54809218
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.92990653
PAW double counting = 34679.68963968 -34010.21900408
entropy T*S EENTRO = -0.07414804
eigenvalues EBANDS = -2594.79872298
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.75845227 eV
energy without entropy = -445.68430422 energy(sigma->0) = -445.73373625
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.5072566E-02 (-0.1288604E-02)
number of electron 326.0000192 magnetization
augmentation part 9.2235544 magnetization
Broyden mixing:
rms(total) = 0.41396E-01 rms(broyden)= 0.41349E-01
rms(prec ) = 0.47293E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1339
2.7564 2.4757 1.2193 0.9168 0.9168 0.7957 0.7957 0.7137 0.4571 0.2914
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23812.38009461
-Hartree energ DENC = -38505.45222615
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.96726271
PAW double counting = 34624.10096587 -33954.60262684
entropy T*S EENTRO = -0.07634008
eigenvalues EBANDS = -2594.96252915
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.76352483 eV
energy without entropy = -445.68718475 energy(sigma->0) = -445.73807814
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.7597616E-04 (-0.3442478E-03)
number of electron 326.0000192 magnetization
augmentation part 9.2294452 magnetization
Broyden mixing:
rms(total) = 0.21422E-01 rms(broyden)= 0.21390E-01
rms(prec ) = 0.24999E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1305
2.9374 2.4134 1.3698 0.9966 0.9966 0.8679 0.7774 0.7774 0.2912 0.4495
0.5589
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23812.38009461
-Hartree energ DENC = -38505.84931940
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.99596534
PAW double counting = 34623.90599435 -33954.41062261
entropy T*S EENTRO = -0.07753660
eigenvalues EBANDS = -2594.59005070
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.76360081 eV
energy without entropy = -445.68606420 energy(sigma->0) = -445.73775527
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.1705837E-02 (-0.1748688E-03)
number of electron 326.0000192 magnetization
augmentation part 9.2328908 magnetization
Broyden mixing:
rms(total) = 0.11040E-01 rms(broyden)= 0.10791E-01
rms(prec ) = 0.13870E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1748
2.9460 2.2810 2.2810 0.9199 0.9199 0.9306 0.9306 0.7638 0.7638 0.2912
0.4522 0.6177
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23812.38009461
-Hartree energ DENC = -38506.23834497
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.02821431
PAW double counting = 34623.94171653 -33954.45140734
entropy T*S EENTRO = -0.07920057
eigenvalues EBANDS = -2594.22825342
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.76530664 eV
energy without entropy = -445.68610608 energy(sigma->0) = -445.73890646
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.2464929E-02 (-0.3729579E-04)
number of electron 326.0000192 magnetization
augmentation part 9.2316809 magnetization
Broyden mixing:
rms(total) = 0.75170E-02 rms(broyden)= 0.75146E-02
rms(prec ) = 0.96987E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2287
3.2220 2.5482 2.3672 0.9737 0.9737 1.0920 1.0920 0.7869 0.7869 0.7842
0.2912 0.4522 0.6028
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23812.38009461
-Hartree energ DENC = -38506.21013703
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.04084152
PAW double counting = 34630.52661583 -33961.04235118
entropy T*S EENTRO = -0.07915524
eigenvalues EBANDS = -2594.26555430
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.76777157 eV
energy without entropy = -445.68861634 energy(sigma->0) = -445.74138650
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.2392129E-02 (-0.6301422E-04)
number of electron 326.0000192 magnetization
augmentation part 9.2366857 magnetization
Broyden mixing:
rms(total) = 0.21214E-01 rms(broyden)= 0.21180E-01
rms(prec ) = 0.24769E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2135
3.2428 2.4740 2.4740 1.1506 1.1506 0.9918 0.9918 0.7934 0.7934 0.2912
0.8484 0.4521 0.7194 0.6160
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23812.38009461
-Hartree energ DENC = -38505.80433178
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.02862035
PAW double counting = 34616.87845917 -33947.39347363
entropy T*S EENTRO = -0.07969344
eigenvalues EBANDS = -2594.66171318
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.77016370 eV
energy without entropy = -445.69047026 energy(sigma->0) = -445.74359922
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) :-0.9368368E-03 (-0.6511291E-04)
number of electron 326.0000192 magnetization
augmentation part 9.2279134 magnetization
Broyden mixing:
rms(total) = 0.14334E-01 rms(broyden)= 0.14098E-01
rms(prec ) = 0.16250E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2837
3.8638 2.4415 2.2359 2.2359 0.9669 0.9669 1.0515 1.0515 0.7928 0.7928
0.2912 0.8413 0.4518 0.6355 0.6355
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23812.38009461
-Hartree energ DENC = -38505.64951031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.03147284
PAW double counting = 34621.93502723 -33952.45132924
entropy T*S EENTRO = -0.07789935
eigenvalues EBANDS = -2594.82083053
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.77110054 eV
energy without entropy = -445.69320119 energy(sigma->0) = -445.74513409
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1768
total energy-change (2. order) :-0.1311725E-02 (-0.3197240E-04)
number of electron 326.0000192 magnetization
augmentation part 9.2304606 magnetization
Broyden mixing:
rms(total) = 0.71963E-02 rms(broyden)= 0.71957E-02
rms(prec ) = 0.81617E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3215
4.4399 2.7813 2.2745 2.2745 1.0342 1.0342 1.0925 1.0925 0.7967 0.7967
0.7949 0.7949 0.2912 0.4519 0.6099 0.5848
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23812.38009461
-Hartree energ DENC = -38505.32551930
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.02287008
PAW double counting = 34620.02289466 -33950.53466201
entropy T*S EENTRO = -0.07827126
eigenvalues EBANDS = -2595.14169325
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.77241226 eV
energy without entropy = -445.69414101 energy(sigma->0) = -445.74632185
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.3806719E-03 (-0.1364013E-04)
number of electron 326.0000192 magnetization
augmentation part 9.2325130 magnetization
Broyden mixing:
rms(total) = 0.19337E-02 rms(broyden)= 0.18380E-02
rms(prec ) = 0.20773E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3546
5.3701 2.9996 2.5102 1.5336 1.5336 1.1399 0.9856 0.9856 0.9038 0.9038
0.7648 0.7648 0.2912 0.4518 0.6633 0.6633 0.5626
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23812.38009461
-Hartree energ DENC = -38505.34577758
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.02699115
PAW double counting = 34624.26484804 -33954.77743528
entropy T*S EENTRO = -0.07870555
eigenvalues EBANDS = -2595.12468254
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.77279294 eV
energy without entropy = -445.69408738 energy(sigma->0) = -445.74655775
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1760
total energy-change (2. order) :-0.2187010E-03 (-0.7120190E-05)
number of electron 326.0000192 magnetization
augmentation part 9.2314235 magnetization
Broyden mixing:
rms(total) = 0.15502E-02 rms(broyden)= 0.15464E-02
rms(prec ) = 0.16813E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4136
6.4276 3.1237 2.3553 2.1835 1.0762 1.0762 1.1290 1.1290 0.9241 0.9241
0.2912 0.7816 0.7816 0.7810 0.7810 0.4519 0.6135 0.6135
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23812.38009461
-Hartree energ DENC = -38505.38452908
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.03205051
PAW double counting = 34628.49803974 -33959.01288672
entropy T*S EENTRO = -0.07871184
eigenvalues EBANDS = -2595.08894307
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.77301164 eV
energy without entropy = -445.69429980 energy(sigma->0) = -445.74677436
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) :-0.1400762E-03 (-0.3527926E-05)
number of electron 326.0000192 magnetization
augmentation part 9.2318152 magnetization
Broyden mixing:
rms(total) = 0.12012E-02 rms(broyden)= 0.12000E-02
rms(prec ) = 0.13614E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4172
6.7036 3.1470 2.3878 1.8524 1.8524 1.0073 1.0073 1.0517 1.0517 0.9095
0.9095 0.2912 0.7700 0.7700 0.7834 0.7834 0.4519 0.5982 0.5982
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23812.38009461
-Hartree energ DENC = -38505.27229717
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.02663207
PAW double counting = 34625.99897536 -33956.51266382
entropy T*S EENTRO = -0.07874044
eigenvalues EBANDS = -2595.19702652
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.77315171 eV
energy without entropy = -445.69441128 energy(sigma->0) = -445.74690490
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1096
total energy-change (2. order) :-0.6712882E-04 (-0.1097533E-05)
number of electron 326.0000192 magnetization
augmentation part 9.2310236 magnetization
Broyden mixing:
rms(total) = 0.21236E-02 rms(broyden)= 0.21101E-02
rms(prec ) = 0.24534E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4398
7.1261 2.9992 2.4235 2.4235 1.7247 1.0041 1.0041 1.0465 1.0465 0.9437
0.9437 0.2912 1.0225 0.7905 0.7905 0.4519 0.7638 0.7638 0.6254 0.6111
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23812.38009461
-Hartree energ DENC = -38505.25893759
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.02763232
PAW double counting = 34625.41513602 -33955.92943815
entropy T*S EENTRO = -0.07856416
eigenvalues EBANDS = -2595.21101609
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.77321884 eV
energy without entropy = -445.69465468 energy(sigma->0) = -445.74703079
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1048
total energy-change (2. order) :-0.5300976E-04 (-0.4178227E-06)
number of electron 326.0000192 magnetization
augmentation part 9.2313500 magnetization
Broyden mixing:
rms(total) = 0.10532E-02 rms(broyden)= 0.10523E-02
rms(prec ) = 0.12163E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4707
7.4106 3.0783 2.8340 2.4957 1.5320 1.5320 1.0139 1.0139 0.9384 0.9384
1.0100 1.0100 0.2912 1.0180 0.7773 0.7773 0.4519 0.7725 0.7725 0.6084
0.6084
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23812.38009461
-Hartree energ DENC = -38505.22592479
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.02674075
PAW double counting = 34624.54663198 -33955.06035840
entropy T*S EENTRO = -0.07862105
eigenvalues EBANDS = -2595.24370916
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.77327185 eV
energy without entropy = -445.69465080 energy(sigma->0) = -445.74706483
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1072
total energy-change (2. order) :-0.4142293E-04 (-0.2936323E-06)
number of electron 326.0000192 magnetization
augmentation part 9.2315808 magnetization
Broyden mixing:
rms(total) = 0.44828E-03 rms(broyden)= 0.44428E-03
rms(prec ) = 0.50987E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4919
7.6331 3.0547 3.0547 2.5535 1.5807 1.5807 1.4355 1.0587 1.0587 1.0078
1.0078 0.9400 0.9400 0.2912 0.7839 0.7839 0.8538 0.7671 0.7671 0.4519
0.6087 0.6087
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23812.38009461
-Hartree energ DENC = -38505.20050558
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.02642464
PAW double counting = 34624.70914190 -33955.22261872
entropy T*S EENTRO = -0.07865344
eigenvalues EBANDS = -2595.26907089
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.77331328 eV
energy without entropy = -445.69465984 energy(sigma->0) = -445.74709546
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.1732001E-04 (-0.1425107E-06)
number of electron 326.0000192 magnetization
augmentation part 9.2318756 magnetization
Broyden mixing:
rms(total) = 0.72230E-03 rms(broyden)= 0.71516E-03
rms(prec ) = 0.82584E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5077
7.7385 3.4461 3.2427 2.3550 2.0362 1.2664 1.2664 1.0734 1.0734 1.3232
0.9270 0.9270 0.9932 0.9932 0.2912 0.7797 0.7797 0.9235 0.7846 0.7846
0.4519 0.6103 0.6103
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23812.38009461
-Hartree energ DENC = -38505.19239335
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.02651898
PAW double counting = 34624.76480339 -33955.27842039
entropy T*S EENTRO = -0.07871727
eigenvalues EBANDS = -2595.27709077
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.77333060 eV
energy without entropy = -445.69461333 energy(sigma->0) = -445.74709151
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 968
total energy-change (2. order) :-0.8093248E-05 (-0.7899142E-07)
number of electron 326.0000192 magnetization
augmentation part 9.2318756 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23812.38009461
-Hartree energ DENC = -38505.18347313
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.02672460
PAW double counting = 34625.01398883 -33955.52775823
entropy T*S EENTRO = -0.07867917
eigenvalues EBANDS = -2595.28611040
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.77333869 eV
energy without entropy = -445.69465952 energy(sigma->0) = -445.74711230
--------------------------------------------------------------------------------------------------------
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 -89.9065 2 -89.9119 3 -89.9001 4 -89.8869 5 -90.0535
6 -90.0713 7 -89.7679 8 -90.2450 9 -89.7730 10 -90.2372
11 -89.8361 12 -89.8631 13 -89.9018 14 -89.8866 15 -89.9746
16 -90.1132 17 -90.0858 18 -89.8912 19 -90.2356 20 -89.9355
21 -90.2492 22 -89.8977 23 -89.9307 24 -89.9045 25 -89.8863
26 -90.0158 27 -90.0890 28 -89.7507 29 -90.2513 30 -89.7774
31 -90.2381 32 -89.8751 33 -89.9027 34 -89.8764 35 -89.9533
36 -90.0740 37 -90.1968 38 -89.8974 39 -90.2300 40 -89.9316
41 -90.2448 42 -90.1258 43 -76.0974 44 -76.7933 45 -77.0249
46 -77.0229 47 -76.7477 48 -76.3422 49 -77.0207 50 -77.0290
51 -76.4299 52 -76.7971 53 -77.0133 54 -77.0214 55 -76.7955
56 -76.5033 57 -77.0259 58 -77.0185 59 -39.9800 60 -40.3290
61 -40.3576 62 -39.9165 63 -39.6813 64 -40.3596 65 -40.3339
66 -39.9452 67 -39.9548 68 -40.3406 69 -40.3558 70 -39.9190
71 -40.3550 72 -40.3269 73 -38.0905 74 -68.1102 75 -80.3153
76 -79.4264 77 -80.3207 78 -79.6009 79 -77.9737 80 -79.3263
E-fermi : -0.9246 XC(G=0): -5.5322 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -24.2369 2.00000
3 -24.0476 2.00000
4 -23.3384 2.00000
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131 -3.5012 2.00000
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133 -3.3806 2.00000
134 -3.3005 2.00000
135 -3.2223 2.00000
136 -3.1982 2.00000
137 -2.9724 2.00000
138 -2.6610 2.00000
139 -2.6498 2.00000
140 -2.5881 2.00000
141 -2.4803 2.00000
142 -2.3920 2.00000
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144 -2.3625 2.00000
145 -2.3385 2.00000
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148 -2.2663 2.00000
149 -2.2349 2.00000
150 -2.1784 2.00000
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155 -1.9968 2.00000
156 -1.8828 2.00000
157 -1.8201 2.00000
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160 -1.4888 2.00049
161 -1.0892 1.99131
162 -0.9729 1.39537
163 -0.9297 1.04298
164 -0.6393 -0.06151
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166 0.5865 -0.00000
167 0.5947 -0.00000
168 0.6542 -0.00000
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174 0.9327 -0.00000
175 1.0074 -0.00000
176 1.1381 -0.00000
177 1.1743 -0.00000
178 1.3185 -0.00000
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180 1.5710 -0.00000
181 1.6607 -0.00000
182 1.6757 -0.00000
183 2.0196 -0.00000
184 2.0305 -0.00000
185 2.0886 -0.00000
186 2.1689 -0.00000
187 2.2296 -0.00000
188 2.2582 -0.00000
189 2.3568 -0.00000
190 2.3898 -0.00000
191 2.4183 -0.00000
192 2.4413 -0.00000
193 2.4881 -0.00000
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196 2.7577 -0.00000
197 2.7642 -0.00000
198 2.8006 -0.00000
199 2.9424 -0.00000
200 3.0491 -0.00000
201 3.1157 -0.00000
202 3.1332 -0.00000
203 3.1426 -0.00000
204 3.1733 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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2 -24.2359 2.00000
3 -24.0474 2.00000
4 -23.3393 2.00000
5 -22.9723 2.00000
6 -22.4085 2.00000
7 -21.6055 2.00000
8 -21.6029 2.00000
9 -21.5722 2.00000
10 -21.5698 2.00000
11 -21.4647 2.00000
12 -21.4349 2.00000
13 -20.9131 2.00000
14 -20.9111 2.00000
15 -20.8741 2.00000
16 -20.8710 2.00000
17 -20.6707 2.00000
18 -20.6214 2.00000
19 -20.6145 2.00000
20 -20.5125 2.00000
21 -20.4838 2.00000
22 -20.0717 2.00000
23 -14.8592 2.00000
24 -11.8753 2.00000
25 -11.8723 2.00000
26 -11.2352 2.00000
27 -11.2253 2.00000
28 -10.9911 2.00000
29 -10.9852 2.00000
30 -10.8707 2.00000
31 -10.8636 2.00000
32 -10.6982 2.00000
33 -10.6697 2.00000
34 -10.5507 2.00000
35 -10.5284 2.00000
36 -10.3425 2.00000
37 -10.3352 2.00000
38 -10.3086 2.00000
39 -10.2906 2.00000
40 -9.7435 2.00000
41 -9.7180 2.00000
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43 -9.6007 2.00000
44 -9.5584 2.00000
45 -9.4477 2.00000
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48 -9.3113 2.00000
49 -9.2606 2.00000
50 -8.7110 2.00000
51 -8.6796 2.00000
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143 -2.9216 2.00000
144 -2.9144 2.00000
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146 -2.5601 2.00000
147 -2.3815 2.00000
148 -2.3798 2.00000
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150 -2.2590 2.00000
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k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
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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 29953.18282-35749.02203 29608.15353 117.91000 9.17699 67.34885
Hartree 34361.96812-29384.59921 33527.77340 45.60365 34.29870 52.95899
E(xc) -1328.18757 -1329.80533 -1327.53575 0.31624 -0.19218 -0.07042
Local -68573.48002 60869.43238-67359.13206 -160.53913 -53.85316 -124.11088
n-local 889.99692 907.08042 907.97339 -0.52773 0.13865 3.25615
augment -22.43469 -20.70942 -23.91287 -0.53376 0.62971 0.63226
Kinetic 4567.21305 4545.08770 4504.20260 -3.52062 9.66476 -1.30622
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.1847086 -17.9788291 -17.9211042 -1.2913559 -0.1365217 -1.2912642
in kB -5.4730035 -13.6955024 -13.6515300 -0.9836997 -0.1039964 -0.9836298
external PRESSURE = -10.9400120 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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-.413E+02 0.110E+03 0.302E+02 0.466E+02 -.111E+03 -.349E+02 -.529E+01 0.899E+00 0.464E+01 0.450E-05 0.120E-03 0.124E-04
-.238E+02 -.127E+03 0.297E+02 0.280E+02 0.133E+03 -.306E+02 -.427E+01 -.640E+01 0.940E+00 -.119E-04 -.101E-03 0.419E-04
0.383E+02 -.833E+02 0.294E+02 -.435E+02 0.843E+02 -.337E+02 0.522E+01 -.968E+00 0.431E+01 -.535E-04 -.107E-03 -.395E-04
-.413E+02 0.111E+03 -.309E+02 0.466E+02 -.112E+03 0.356E+02 -.529E+01 0.880E+00 -.468E+01 0.791E-05 0.117E-03 -.799E-05
-.416E+02 0.110E+03 0.311E+02 0.469E+02 -.111E+03 -.358E+02 -.530E+01 0.872E+00 0.470E+01 0.495E-05 -.107E-04 -.202E-04
0.335E+02 -.864E+02 -.315E+02 -.384E+02 0.875E+02 0.359E+02 0.496E+01 -.110E+01 -.437E+01 -.186E-04 -.122E-03 -.103E-04
-.416E+02 0.111E+03 -.310E+02 0.469E+02 -.111E+03 0.357E+02 -.530E+01 0.860E+00 -.470E+01 0.252E-04 -.130E-04 0.351E-04
-.412E+02 0.110E+03 0.305E+02 0.465E+02 -.111E+03 -.351E+02 -.527E+01 0.854E+00 0.466E+01 0.435E-05 0.121E-03 0.751E-05
0.786E+01 -.467E+02 -.114E+02 -.821E+01 0.373E+02 0.116E+02 0.266E+00 0.813E+01 -.271E+00 -.110E-04 0.174E-03 -.189E-05
0.495E+02 -.579E+03 -.874E+02 -.563E+02 0.592E+03 0.882E+02 0.694E+01 -.134E+02 -.632E+00 -.676E-04 0.838E-05 -.161E-03
-.218E+03 -.810E+03 -.511E+02 0.261E+03 0.825E+03 0.405E+02 -.436E+02 -.151E+02 0.105E+02 0.614E-03 -.296E-03 -.181E-03
0.121E+03 -.835E+03 0.346E+03 -.137E+03 0.850E+03 -.385E+03 0.158E+02 -.148E+02 0.387E+02 -.898E-04 -.523E-03 0.329E-03
0.332E+02 -.800E+03 -.319E+03 -.417E+02 0.814E+03 0.364E+03 0.846E+01 -.136E+02 -.445E+02 0.563E-04 -.538E-03 -.214E-04
0.202E+03 -.733E+03 -.251E+02 -.227E+03 0.740E+03 0.335E+02 0.251E+02 -.749E+01 -.841E+01 -.602E-03 -.412E-03 0.218E-05
0.119E+02 -.824E+03 -.246E+02 -.105E+02 0.875E+03 0.228E+02 -.141E+01 -.497E+02 0.175E+01 -.395E-04 0.724E-04 0.199E-04
-.248E+03 -.759E+03 0.236E+03 0.281E+03 0.769E+03 -.249E+03 -.329E+02 -.956E+01 0.124E+02 0.296E-03 -.500E-03 -.239E-03
-----------------------------------------------------------------------------------------------
-.576E+02 0.687E+02 0.324E+02 0.568E-13 -.227E-11 0.000E+00 0.577E+02 -.687E+02 -.323E+02 -.336E-04 -.707E-02 -.541E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50934 7.79086 0.68125 -0.001018 0.016836 0.011888
6.51269 9.75463 4.81787 -0.004594 0.014330 -0.001811
0.76227 7.78569 2.09056 -0.002502 0.013889 0.000233
0.76523 9.71155 3.44873 -0.013540 0.006595 0.026134
6.58732 13.72226 4.75445 0.004586 -0.062976 -0.030320
0.80733 13.63501 3.32171 0.076838 0.017603 0.006949
6.52173 11.61496 0.71372 0.003253 -0.001465 -0.017048
6.47961 5.81811 4.79294 0.002795 -0.002144 -0.010707
0.77104 11.62230 2.10790 0.009593 -0.046075 -0.047771
0.73148 5.79902 3.40051 0.001120 0.002468 0.010426
2.71232 16.76522 5.58808 -0.118013 0.054623 0.335601
6.51132 7.79948 6.12263 0.002358 0.006198 0.011715
6.51501 9.72941 10.17233 0.005131 0.004084 -0.018109
0.76516 7.83134 7.52307 -0.001157 -0.000646 -0.016933
0.76966 9.82189 8.80117 -0.004860 -0.003333 0.007984
6.51880 13.60990 10.30772 0.020292 0.023412 -0.015762
0.78199 13.75380 8.92037 0.006482 -0.145823 0.036688
6.52043 11.75371 6.08721 -0.004894 -0.004936 -0.014851
6.48007 5.79933 10.21594 0.003422 0.004518 -0.009626
0.77083 11.82339 7.49796 -0.014127 -0.006624 0.014677
0.73445 5.82921 8.83028 0.002234 0.007053 0.006980
2.67570 7.79026 0.68023 0.005475 -0.005013 0.014123
2.67730 9.78267 4.82295 0.016235 -0.047825 -0.058175
4.59097 7.79466 2.09023 0.005413 0.017338 0.002406
4.59452 9.72054 3.45298 0.018720 0.010112 0.003359
2.73954 13.73434 4.70580 0.019022 0.110346 0.126922
4.67540 13.66033 3.33589 -0.058640 0.074412 0.034544
2.69659 11.60815 0.73519 0.021737 -0.012619 0.029478
2.64702 5.82103 4.79124 0.002435 0.000477 -0.012501
4.62188 11.63685 2.11554 0.000638 -0.011659 0.002365
4.56347 5.80718 3.40150 -0.000120 0.005135 0.006067
2.67531 7.81271 6.11328 0.001199 -0.022198 0.031304
2.68191 9.73093 10.18104 0.003970 0.008219 -0.018237
4.59036 7.81130 7.51646 0.001847 0.009722 -0.008021
4.59514 9.78879 8.80422 0.011634 0.003338 0.013767
2.69426 13.59004 10.33133 0.002501 0.016377 0.023519
4.59147 13.69339 8.90408 -0.011802 0.097925 -0.033292
2.68440 11.78581 6.08263 0.011130 0.016557 0.007905
2.64970 5.79893 10.21732 -0.000011 -0.008713 -0.013091
4.59833 11.77204 7.49496 0.015820 0.011113 0.010365
4.56372 5.81725 8.82795 0.001793 0.001356 0.007357
4.50901 16.76149 8.11069 -0.160699 0.066257 -0.095870
2.77998 15.07327 5.62228 -0.017388 -0.176595 -0.193554
0.85849 14.93141 2.26406 -0.003150 0.006872 0.017377
2.56469 4.51780 5.85947 -0.005773 0.017354 0.006347
0.64630 4.48958 2.34032 0.001057 0.001256 0.003958
2.79118 14.91239 0.51259 0.016176 -0.002491 0.005505
0.96030 15.28207 8.42899 -0.098871 0.253273 -0.292684
2.56314 4.49414 0.44535 -0.002195 -0.005218 -0.000776
0.64857 4.54602 7.73862 -0.000511 0.006224 0.001293
6.66534 14.97617 5.80598 0.172328 0.244960 0.026059
4.72163 14.96554 2.28572 0.015500 -0.030152 0.017842
6.39408 4.51626 5.86231 -0.000532 -0.004159 -0.000458
4.48026 4.49957 2.33884 -0.000284 -0.001660 0.004301
6.59661 14.93628 0.48684 0.018412 0.007834 -0.019476
4.56241 15.10500 8.08810 -0.042753 -0.026990 0.031118
6.39533 4.49385 0.44334 0.000737 -0.000895 -0.005779
4.47983 4.52893 7.74280 -0.000293 -0.003035 0.001789
0.08770 15.03611 1.61994 -0.025276 0.015931 -0.034654
7.15384 4.43450 6.51506 0.003354 -0.003240 0.001253
1.40457 4.39932 1.68841 0.005219 -0.001546 -0.001762
2.01936 15.04890 1.15137 -0.030042 0.006318 0.017659
0.69534 15.79952 7.62278 0.257058 -0.091949 0.115498
7.15380 4.40253 1.09489 0.003232 -0.003685 0.001635
1.41100 4.45050 7.09063 0.003681 0.005661 -0.000900
7.22487 15.78161 5.65634 -0.141434 -0.152786 0.055587
3.93797 15.06987 1.65580 0.013257 0.002820 -0.023990
3.32428 4.42586 6.51056 0.005270 0.010328 0.000136
5.23890 4.40909 1.68725 0.001225 -0.004343 -0.001371
5.83379 15.06187 1.14202 -0.015414 0.003635 0.023850
3.32181 4.40531 1.09709 0.003155 -0.003694 0.001452
5.24073 4.44008 7.09202 0.005865 -0.003506 -0.001860
3.31526 19.10165 7.16550 -0.085739 -1.237782 -0.015494
3.33827 17.43837 7.07864 0.056955 -0.168040 0.122849
5.99993 17.22354 7.76763 -0.083810 0.058665 0.018118
2.11108 17.25719 4.16499 -0.136509 0.060302 -0.058353
4.23615 17.17534 9.63342 -0.006054 -0.020305 -0.096662
1.07733 16.78454 6.22016 0.065744 -0.123181 0.040915
3.34301 20.04562 7.13622 0.035113 1.445171 0.016722
4.27890 17.09722 5.03649 0.130995 -0.319594 -0.144117
-----------------------------------------------------------------------------------
total drift: 0.025040 0.008056 0.088610
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.7733386887 eV
energy without entropy= -445.6946595164 energy(sigma->0) = -445.74711230
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.923 0.057 1.704
2 0.723 0.928 0.061 1.713
3 0.724 0.925 0.057 1.706
4 0.723 0.934 0.062 1.719
5 0.706 0.920 0.171 1.797
6 0.713 0.919 0.154 1.786
7 0.727 0.940 0.059 1.726
8 0.707 0.914 0.148 1.769
9 0.727 0.938 0.059 1.725
10 0.706 0.916 0.149 1.771
11 0.593 0.889 0.461 1.943
12 0.725 0.927 0.057 1.709
13 0.723 0.931 0.062 1.716
14 0.726 0.921 0.056 1.704
15 0.724 0.918 0.060 1.701
16 0.716 0.912 0.153 1.782
17 0.707 0.914 0.183 1.804
18 0.726 0.919 0.055 1.701
19 0.706 0.916 0.149 1.772
20 0.727 0.911 0.054 1.692
21 0.706 0.914 0.148 1.768
22 0.724 0.925 0.057 1.707
23 0.723 0.926 0.061 1.711
24 0.724 0.923 0.057 1.704
25 0.723 0.932 0.062 1.718
26 0.705 0.918 0.180 1.804
27 0.715 0.911 0.152 1.778
28 0.727 0.941 0.059 1.728
29 0.706 0.913 0.148 1.768
30 0.727 0.936 0.059 1.721
31 0.706 0.916 0.149 1.771
32 0.725 0.925 0.057 1.707
33 0.723 0.932 0.062 1.717
34 0.725 0.924 0.057 1.706
35 0.723 0.923 0.060 1.706
36 0.716 0.916 0.154 1.786
37 0.706 0.909 0.174 1.790
38 0.727 0.918 0.055 1.700
39 0.706 0.917 0.149 1.773
40 0.726 0.916 0.055 1.697
41 0.706 0.915 0.149 1.770
42 0.628 0.945 0.475 2.048
43 1.241 2.956 0.005 4.202
44 1.247 2.938 0.009 4.195
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.247 2.938 0.009 4.194
48 1.241 2.953 0.008 4.203
49 1.247 2.932 0.009 4.188
50 1.247 2.933 0.009 4.189
51 1.244 2.942 0.009 4.195
52 1.247 2.937 0.009 4.194
53 1.247 2.932 0.009 4.188
54 1.247 2.932 0.009 4.188
55 1.247 2.937 0.009 4.194
56 1.238 2.967 0.005 4.209
57 1.247 2.932 0.009 4.188
58 1.247 2.933 0.009 4.188
59 0.136 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.136 0.006 0.000 0.142
63 0.137 0.006 0.000 0.143
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.140 0.006 0.000 0.146
67 0.136 0.006 0.000 0.142
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.135 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 0.141 0.008 0.001 0.150
74 1.016 2.046 0.006 3.069
75 1.474 3.748 0.006 5.228
76 1.473 3.752 0.005 5.230
77 1.474 3.748 0.006 5.227
78 1.471 3.740 0.003 5.214
79 1.471 3.759 0.008 5.237
80 1.478 3.719 0.004 5.201
--------------------------------------------------
tot 61.81 110.34 5.03 177.18
total amount of memory used by VASP MPI-rank0 810212. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9197. 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): 783.416
User time (sec): 781.764
System time (sec): 1.652
Elapsed time (sec): 783.456
Maximum memory used (kb): 1583472.
Average memory used (kb): N/A
Minor page faults: 172641
Major page faults: 0
Voluntary context switches: 8588