iterations/neb0_image01_iter3_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 08:27:27
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.848 0.307 0.063- 13 2.36 3 2.38 24 2.38 19 2.38
2 0.848 0.385 0.445- 4 2.36 12 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 0.854 0.541 0.435- 51 1.65 27 2.35 6 2.35 18 2.39
6 0.103 0.537 0.309- 44 1.69 5 2.35 26 2.36 9 2.36
7 0.849 0.458 0.065- 13 2.34 16 2.36 30 2.36 9 2.36
8 0.844 0.229 0.442- 53 1.69 10 2.36 31 2.36 12 2.39
9 0.099 0.458 0.193- 4 2.34 28 2.36 6 2.36 7 2.36
10 0.094 0.228 0.314- 46 1.69 8 2.36 29 2.36 3 2.38
11 0.351 0.657 0.519- 76 1.58 78 1.62 43 1.63 74 1.69
12 0.848 0.307 0.564- 2 2.36 34 2.37 14 2.37 8 2.39
13 0.849 0.383 0.939- 7 2.34 35 2.36 15 2.36 1 2.36
14 0.098 0.307 0.693- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.099 0.385 0.812- 33 2.36 14 2.36 13 2.36 20 2.37
16 0.850 0.537 0.949- 55 1.68 17 2.35 7 2.36 37 2.36
17 0.098 0.540 0.822- 48 1.64 16 2.35 36 2.36 20 2.39
18 0.850 0.464 0.563- 20 2.37 2 2.37 40 2.38 5 2.39
19 0.844 0.228 0.943- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.099 0.464 0.693- 18 2.37 15 2.37 38 2.38 17 2.39
21 0.094 0.229 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.348 0.307 0.063- 33 2.36 24 2.38 3 2.38 39 2.38
23 0.348 0.385 0.444- 32 2.36 4 2.36 25 2.36 38 2.37
24 0.598 0.307 0.193- 25 2.36 1 2.38 22 2.38 31 2.38
25 0.598 0.383 0.318- 30 2.34 2 2.36 24 2.36 23 2.36
26 0.355 0.539 0.433- 43 1.65 27 2.35 6 2.36 38 2.38
27 0.605 0.537 0.307- 52 1.68 26 2.35 5 2.35 30 2.36
28 0.349 0.458 0.066- 33 2.34 36 2.35 9 2.36 30 2.36
29 0.344 0.229 0.442- 45 1.69 10 2.36 31 2.36 32 2.39
30 0.599 0.458 0.192- 25 2.34 27 2.36 7 2.36 28 2.36
31 0.594 0.228 0.314- 54 1.69 8 2.36 29 2.36 24 2.38
32 0.348 0.307 0.564- 23 2.36 34 2.37 14 2.37 29 2.39
33 0.348 0.383 0.939- 28 2.34 15 2.36 22 2.36 35 2.36
34 0.598 0.307 0.693- 35 2.36 32 2.37 12 2.37 41 2.39
35 0.599 0.385 0.813- 34 2.36 13 2.36 33 2.36 40 2.37
36 0.347 0.536 0.950- 47 1.68 37 2.35 28 2.35 17 2.36
37 0.597 0.539 0.824- 56 1.65 36 2.35 16 2.36 40 2.38
38 0.349 0.463 0.564- 23 2.37 40 2.37 20 2.38 26 2.38
39 0.344 0.228 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.600 0.464 0.693- 35 2.37 38 2.37 18 2.38 37 2.38
41 0.594 0.229 0.815- 58 1.69 19 2.36 39 2.36 34 2.39
42 0.604 0.658 0.741- 77 1.60 75 1.61 56 1.63 74 1.69
43 0.361 0.593 0.519- 11 1.63 26 1.65
44 0.112 0.590 0.213- 59 1.01 6 1.69
45 0.333 0.178 0.542- 68 1.01 29 1.69
46 0.083 0.177 0.216- 61 1.00 10 1.69
47 0.360 0.589 0.046- 62 1.01 36 1.68
48 0.108 0.596 0.744- 63 0.95 17 1.64
49 0.333 0.176 0.041- 71 1.00 39 1.69
50 0.083 0.178 0.715- 65 1.01 21 1.69
51 0.843 0.596 0.517- 66 0.98 5 1.65
52 0.614 0.589 0.210- 67 1.01 27 1.68
53 0.833 0.178 0.542- 60 1.01 8 1.69
54 0.583 0.176 0.216- 69 1.00 31 1.69
55 0.862 0.589 0.044- 70 1.01 16 1.68
56 0.591 0.594 0.743- 42 1.63 37 1.65
57 0.833 0.176 0.041- 64 1.00 19 1.69
58 0.583 0.178 0.715- 72 1.01 41 1.69
59 0.012 0.593 0.153- 44 1.01
60 0.933 0.175 0.602- 53 1.01
61 0.182 0.173 0.156- 46 1.00
62 0.261 0.593 0.106- 47 1.01
63 0.019 0.622 0.738- 48 0.95
64 0.932 0.173 0.101- 57 1.00
65 0.183 0.175 0.655- 50 1.01
66 0.939 0.621 0.519- 51 0.98
67 0.512 0.593 0.151- 52 1.01
68 0.432 0.174 0.602- 45 1.01
69 0.682 0.173 0.156- 54 1.00
70 0.762 0.593 0.105- 55 1.01
71 0.432 0.173 0.101- 49 1.00
72 0.683 0.175 0.655- 58 1.01
73 0.459 0.728 0.641- 74 1.09
74 0.471 0.685 0.633- 73 1.09 42 1.69 11 1.69
75 0.808 0.672 0.721- 42 1.61
76 0.390 0.680 0.387- 11 1.58
77 0.562 0.681 0.875- 42 1.60
78 0.146 0.670 0.537- 11 1.62
79 0.423 0.793 0.667- 80 1.59
80 0.576 0.796 0.569- 79 1.59
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)
0.847780240 0.306651730 0.063446010
0.848079540 0.385022750 0.444649520
0.097590810 0.306681680 0.193242170
0.098024750 0.382892780 0.318112680
0.853627600 0.540685950 0.434759460
0.103349930 0.537083900 0.308562950
0.849177200 0.457860900 0.065199630
0.844094250 0.228819470 0.441977620
0.099010300 0.458108280 0.193078240
0.094148060 0.228198820 0.314290010
0.350859130 0.657016610 0.519319750
0.847577290 0.307302330 0.564169700
0.849099060 0.382999860 0.938933420
0.097649570 0.307360130 0.693097640
0.098877220 0.385279020 0.812045230
0.849851590 0.536554890 0.949295650
0.098064900 0.540480210 0.822061790
0.849698170 0.463871990 0.562956270
0.844092200 0.228082730 0.942811680
0.098742170 0.463949110 0.692925530
0.094067760 0.228837360 0.815074800
0.347510560 0.306602690 0.063460680
0.348430210 0.384762910 0.444330300
0.597682490 0.306527150 0.192979330
0.598464070 0.382748170 0.317734380
0.355409200 0.538872900 0.433245380
0.605276510 0.536941870 0.307247460
0.348573250 0.457773140 0.065578260
0.344306590 0.228726320 0.441951420
0.599445810 0.457882400 0.192422870
0.594225200 0.228023060 0.313974430
0.347772760 0.307167840 0.564241260
0.348384190 0.382961950 0.939076800
0.597701420 0.307364470 0.693262140
0.598789330 0.385161500 0.812627200
0.347470440 0.536473720 0.950137540
0.597116480 0.538883330 0.824265740
0.349172780 0.463213760 0.563656900
0.343954300 0.228051400 0.942863340
0.599587880 0.463527870 0.692584970
0.594004710 0.228845370 0.815184200
0.604023400 0.658179550 0.740715410
0.360877550 0.592825750 0.518649580
0.111631780 0.589501130 0.212827130
0.333229290 0.177606620 0.541636020
0.083134880 0.176556150 0.216066640
0.360453680 0.588584750 0.045952130
0.108013000 0.595776880 0.743890260
0.333074400 0.176420210 0.041116630
0.083295000 0.177850740 0.714998940
0.842511050 0.595716620 0.516539680
0.613982440 0.588576010 0.209819470
0.833265270 0.177775830 0.541868040
0.583334670 0.176343310 0.215860250
0.862003350 0.589065000 0.044322600
0.591476050 0.594023550 0.742848760
0.833352540 0.176462530 0.041110190
0.583216250 0.177892250 0.715042960
0.011765010 0.593090480 0.152628050
0.932547820 0.174514820 0.602066260
0.182108850 0.173058760 0.155881300
0.261087300 0.593152580 0.106218830
0.019419080 0.621876790 0.738048330
0.932183720 0.173130490 0.101499800
0.182624080 0.174511120 0.654892840
0.939262790 0.620818670 0.519071890
0.512462340 0.592787540 0.151163120
0.432398720 0.174343430 0.601891660
0.682194490 0.172937550 0.155527720
0.762038520 0.593036260 0.104769440
0.432114320 0.172973010 0.101278160
0.682534350 0.174606110 0.654893980
0.458518550 0.727769060 0.640797480
0.470722720 0.684980970 0.633165020
0.807726990 0.672065690 0.721108310
0.389662270 0.680349890 0.387153010
0.562015340 0.681011820 0.874811270
0.146092730 0.670438670 0.537404160
0.422689990 0.793079890 0.667104570
0.576258160 0.796491510 0.568777070
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)
0.84778024 0.30665173 0.06344601
0.84807954 0.38502275 0.44464952
0.09759081 0.30668168 0.19324217
0.09802475 0.38289278 0.31811268
0.85362760 0.54068595 0.43475946
0.10334993 0.53708390 0.30856295
0.84917720 0.45786090 0.06519963
0.84409425 0.22881947 0.44197762
0.09901030 0.45810828 0.19307824
0.09414806 0.22819882 0.31429001
0.35085913 0.65701661 0.51931975
0.84757729 0.30730233 0.56416970
0.84909906 0.38299986 0.93893342
0.09764957 0.30736013 0.69309764
0.09887722 0.38527902 0.81204523
0.84985159 0.53655489 0.94929565
0.09806490 0.54048021 0.82206179
0.84969817 0.46387199 0.56295627
0.84409220 0.22808273 0.94281168
0.09874217 0.46394911 0.69292553
0.09406776 0.22883736 0.81507480
0.34751056 0.30660269 0.06346068
0.34843021 0.38476291 0.44433030
0.59768249 0.30652715 0.19297933
0.59846407 0.38274817 0.31773438
0.35540920 0.53887290 0.43324538
0.60527651 0.53694187 0.30724746
0.34857325 0.45777314 0.06557826
0.34430659 0.22872632 0.44195142
0.59944581 0.45788240 0.19242287
0.59422520 0.22802306 0.31397443
0.34777276 0.30716784 0.56424126
0.34838419 0.38296195 0.93907680
0.59770142 0.30736447 0.69326214
0.59878933 0.38516150 0.81262720
0.34747044 0.53647372 0.95013754
0.59711648 0.53888333 0.82426574
0.34917278 0.46321376 0.56365690
0.34395430 0.22805140 0.94286334
0.59958788 0.46352787 0.69258497
0.59400471 0.22884537 0.81518420
0.60402340 0.65817955 0.74071541
0.36087755 0.59282575 0.51864958
0.11163178 0.58950113 0.21282713
0.33322929 0.17760662 0.54163602
0.08313488 0.17655615 0.21606664
0.36045368 0.58858475 0.04595213
0.10801300 0.59577688 0.74389026
0.33307440 0.17642021 0.04111663
0.08329500 0.17785074 0.71499894
0.84251105 0.59571662 0.51653968
0.61398244 0.58857601 0.20981947
0.83326527 0.17777583 0.54186804
0.58333467 0.17634331 0.21586025
0.86200335 0.58906500 0.04432260
0.59147605 0.59402355 0.74284876
0.83335254 0.17646253 0.04111019
0.58321625 0.17789225 0.71504296
0.01176501 0.59309048 0.15262805
0.93254782 0.17451482 0.60206626
0.18210885 0.17305876 0.15588130
0.26108730 0.59315258 0.10621883
0.01941908 0.62187679 0.73804833
0.93218372 0.17313049 0.10149980
0.18262408 0.17451112 0.65489284
0.93926279 0.62081867 0.51907189
0.51246234 0.59278754 0.15116312
0.43239872 0.17434343 0.60189166
0.68219449 0.17293755 0.15552772
0.76203852 0.59303626 0.10476944
0.43211432 0.17297301 0.10127816
0.68253435 0.17460611 0.65489398
0.45851855 0.72776906 0.64079748
0.47072272 0.68498097 0.63316502
0.80772699 0.67206569 0.72110831
0.38966227 0.68034989 0.38715301
0.56201534 0.68101182 0.87481127
0.14609273 0.67043867 0.53740416
0.42268999 0.79307989 0.66710457
0.57625816 0.79649151 0.56877707
position of ions in cartesian coordinates (Angst):
6.49662476 7.76632304 0.68758091
6.49891832 9.75116317 4.81878246
0.74784814 7.76708156 2.09421564
0.75117346 9.69721912 3.44746982
6.54143366 13.69352051 4.71160131
0.79198085 13.60229427 3.34397692
6.50732980 11.59587673 0.70658534
6.46837865 5.79512766 4.78982638
0.75872583 11.60214192 2.09243909
0.72146600 5.77940896 3.40604255
2.68866860 16.63973407 5.62800315
6.49506953 7.78280027 6.11405372
6.50673101 9.69993105 10.17546560
0.74829842 7.78426412 7.51127933
0.75770602 9.75765352 8.80034529
6.51249772 13.58889646 10.28776378
0.75148114 13.68830989 8.90889735
6.51132205 11.74811479 6.10090347
6.46836294 5.77646884 10.21749531
0.75667112 11.75006795 7.50941413
0.72085065 5.79558075 8.83317753
2.66300817 7.76508105 0.68773989
2.67005554 9.74458241 4.81532299
4.58010069 7.76316791 2.09136717
4.58609001 9.69355670 3.44337009
2.72353624 13.64760284 4.69519283
4.63829442 13.59869719 3.32972061
2.67115167 11.59365410 0.71068865
2.63845583 5.79276853 4.78954245
4.59361319 11.59642124 2.08533667
4.55360713 5.77495762 3.40262253
2.66501744 7.77939415 6.11482924
2.66970289 9.69897094 10.17701944
4.58024575 7.78437404 7.51306206
4.58858251 9.75467718 8.80665225
2.66270073 13.58684073 10.29688756
4.57576330 13.64786699 8.93278213
2.67574593 11.73144433 6.10849638
2.63575620 5.77567537 10.21805516
4.59470188 11.73939954 7.50572339
4.55191749 5.79578361 8.83436312
4.62869172 16.66918692 8.02732548
2.76544075 15.01402351 5.62074035
0.85544549 14.92982352 2.30646294
2.55356937 4.49810078 5.86985037
0.63707090 4.47149637 2.34157036
2.76219260 14.90661510 0.49799518
0.82771442 15.08876442 8.06173216
2.55238243 4.46805352 0.44559161
0.63829791 4.50428341 7.74862941
6.45624643 15.08723826 5.59787481
4.70500884 14.90639374 2.27386815
6.38539509 4.50238623 5.87236484
4.47015191 4.46610594 2.33933365
6.60561787 14.91877800 0.48033554
4.53254012 15.04435923 8.05044515
6.38606385 4.46912533 0.44552182
4.46924445 4.50533470 7.74910647
0.09015645 15.02072811 1.65406986
7.14620720 4.41979723 6.52474860
1.39551833 4.38292077 1.68932618
2.00073809 15.02230087 1.15112108
0.14881035 15.74977596 7.99842164
7.14341706 4.38473742 1.09997972
1.39946659 4.41970353 7.09724398
7.19766469 15.72297780 5.62531703
3.92705016 15.01305580 1.63819403
3.31351463 4.41545658 6.52285641
5.22772460 4.37985098 1.68549434
5.83957738 15.01935493 1.13541366
3.31133525 4.38074905 1.09757775
5.23032898 4.42210926 7.09725633
3.51367350 18.43162477 6.94448890
3.60719528 17.34796504 6.86177394
6.18969270 17.02087008 7.81483824
2.98602094 17.23067738 4.19567783
4.30677975 17.24744156 9.48055718
1.11952320 16.97966384 5.82398861
3.23911566 20.08569991 7.22958567
4.41592391 20.17210328 6.16398499
--------------------------------------------------------------------------------------------------------
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 810227. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9212. 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 2357
Maximum index for augmentation-charges 4212 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) : 0.2090358E+04 (-0.1160720E+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 = 21721.85550605
-Hartree energ DENC = -35903.11792063
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.84838669
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00095738
eigenvalues EBANDS = -538.31585937
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2090.35842301 eV
energy without entropy = 2090.35746563 energy(sigma->0) = 2090.35810388
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.2231144E+04 (-0.2143466E+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 = 21721.85550605
-Hartree energ DENC = -35903.11792063
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.84838669
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00660039
eigenvalues EBANDS = -2769.46550000
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -140.78557461 eV
energy without entropy = -140.79217500 energy(sigma->0) = -140.78777474
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.3206096E+03 (-0.3171480E+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 = 21721.85550605
-Hartree energ DENC = -35903.11792063
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.84838669
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01459407
eigenvalues EBANDS = -3090.05395289
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -461.39522196 eV
energy without entropy = -461.38062789 energy(sigma->0) = -461.39035727
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.1338177E+02 (-0.1316130E+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 = 21721.85550605
-Hartree energ DENC = -35903.11792063
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.84838669
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.07004529
eigenvalues EBANDS = -3103.38027605
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -474.77699634 eV
energy without entropy = -474.70695105 energy(sigma->0) = -474.75364791
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2120
total energy-change (2. order) :-0.5364151E+00 (-0.5328962E+00)
number of electron 325.9999790 magnetization
augmentation part 12.2100794 magnetization
Broyden mixing:
rms(total) = 0.42918E+01 rms(broyden)= 0.42888E+01
rms(prec ) = 0.44780E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21721.85550605
-Hartree energ DENC = -35903.11792063
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.84838669
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.06637840
eigenvalues EBANDS = -3103.92035801
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.31341142 eV
energy without entropy = -475.24703301 energy(sigma->0) = -475.29128528
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) : 0.2624050E+02 (-0.2022180E+02)
number of electron 325.9999817 magnetization
augmentation part 8.0933262 magnetization
Broyden mixing:
rms(total) = 0.37584E+01 rms(broyden)= 0.37564E+01
rms(prec ) = 0.40933E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5998
0.5998
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21721.85550605
-Hartree energ DENC = -36291.17856549
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.50574815
PAW double counting = 19969.05412314 -19300.32941689
entropy T*S EENTRO = -0.00157060
eigenvalues EBANDS = -2709.86060984
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -449.07291128 eV
energy without entropy = -449.07134068 energy(sigma->0) = -449.07238775
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) :-0.5330905E+01 (-0.2402690E+02)
number of electron 325.9999827 magnetization
augmentation part 9.6862551 magnetization
Broyden mixing:
rms(total) = 0.22800E+01 rms(broyden)= 0.22769E+01
rms(prec ) = 0.24319E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7700
1.1652 0.3747
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21721.85550605
-Hartree energ DENC = -36339.94969521
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.46464834
PAW double counting = 24026.96400451 -23356.32209746
entropy T*S EENTRO = -0.02191537
eigenvalues EBANDS = -2667.27614091
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -454.40381584 eV
energy without entropy = -454.38190047 energy(sigma->0) = -454.39651072
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) : 0.8269832E+01 (-0.1002054E+01)
number of electron 325.9999827 magnetization
augmentation part 9.7189704 magnetization
Broyden mixing:
rms(total) = 0.14136E+01 rms(broyden)= 0.14135E+01
rms(prec ) = 0.15661E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1335
0.4333 0.9456 2.0216
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21721.85550605
-Hartree energ DENC = -36386.99377022
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.44329836
PAW double counting = 29315.22267071 -28645.68479012
entropy T*S EENTRO = -0.01821059
eigenvalues EBANDS = -2615.84056227
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.13398388 eV
energy without entropy = -446.11577329 energy(sigma->0) = -446.12791368
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2104
total energy-change (2. order) :-0.2594173E+01 (-0.4952807E+01)
number of electron 325.9999805 magnetization
augmentation part 8.0316276 magnetization
Broyden mixing:
rms(total) = 0.22742E+01 rms(broyden)= 0.22705E+01
rms(prec ) = 0.25660E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9164
1.8849 1.0095 0.3856 0.3856
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21721.85550605
-Hartree energ DENC = -36411.97577349
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.36334309
PAW double counting = 35245.04350589 -34576.95276027
entropy T*S EENTRO = -0.04964507
eigenvalues EBANDS = -2598.89420729
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -448.72815688 eV
energy without entropy = -448.67851181 energy(sigma->0) = -448.71160853
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) : 0.2853492E+01 (-0.4119265E+01)
number of electron 325.9999822 magnetization
augmentation part 8.8853855 magnetization
Broyden mixing:
rms(total) = 0.99541E+00 rms(broyden)= 0.99058E+00
rms(prec ) = 0.10295E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7766
1.9163 0.9885 0.3864 0.2960 0.2960
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21721.85550605
-Hartree energ DENC = -36419.17463213
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.09669388
PAW double counting = 34787.90376091 -34119.14730344
entropy T*S EENTRO = 0.00313485
eigenvalues EBANDS = -2588.29369969
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.87466536 eV
energy without entropy = -445.87780021 energy(sigma->0) = -445.87571031
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) : 0.2062789E+00 (-0.3927008E-01)
number of electron 325.9999821 magnetization
augmentation part 8.9391936 magnetization
Broyden mixing:
rms(total) = 0.93441E+00 rms(broyden)= 0.93421E+00
rms(prec ) = 0.97264E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8840
1.9248 0.8193 0.8193 0.8804 0.4301 0.4301
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21721.85550605
-Hartree energ DENC = -36418.66901441
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.30798672
PAW double counting = 34847.38958336 -34178.58278505
entropy T*S EENTRO = 0.00317909
eigenvalues EBANDS = -2588.85471641
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.66838644 eV
energy without entropy = -445.67156552 energy(sigma->0) = -445.66944613
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) : 0.4177987E+00 (-0.3895364E-01)
number of electron 325.9999820 magnetization
augmentation part 8.8753248 magnetization
Broyden mixing:
rms(total) = 0.73115E+00 rms(broyden)= 0.73108E+00
rms(prec ) = 0.77115E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0391
1.5052 1.5052 1.6752 1.1646 0.4558 0.4558 0.5118
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21721.85550605
-Hartree energ DENC = -36424.93640398
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.08132260
PAW double counting = 34681.55634381 -34012.74538857
entropy T*S EENTRO = 0.00325630
eigenvalues EBANDS = -2582.94709812
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.25058771 eV
energy without entropy = -445.25384401 energy(sigma->0) = -445.25167314
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) : 0.2563293E+00 (-0.5647876E-01)
number of electron 325.9999823 magnetization
augmentation part 8.8764865 magnetization
Broyden mixing:
rms(total) = 0.44075E+00 rms(broyden)= 0.44063E+00
rms(prec ) = 0.49144E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0919
2.3565 2.3565 0.8721 0.8721 0.6669 0.6669 0.4719 0.4719
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21721.85550605
-Hartree energ DENC = -36422.20929898
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.98121056
PAW double counting = 34461.89302170 -33792.78869854
entropy T*S EENTRO = 0.00363013
eigenvalues EBANDS = -2586.61150352
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.99425839 eV
energy without entropy = -444.99788852 energy(sigma->0) = -444.99546843
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) : 0.1985318E+00 (-0.3391724E-01)
number of electron 325.9999821 magnetization
augmentation part 8.9000251 magnetization
Broyden mixing:
rms(total) = 0.39127E+00 rms(broyden)= 0.39114E+00
rms(prec ) = 0.43848E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0349
2.2114 2.2114 0.8929 0.8929 0.9642 0.7331 0.4577 0.4577 0.4930
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21721.85550605
-Hartree energ DENC = -36421.81953901
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.16505409
PAW double counting = 34475.58864069 -33806.29346949
entropy T*S EENTRO = 0.00369444
eigenvalues EBANDS = -2587.17748752
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.79572654 eV
energy without entropy = -444.79942098 energy(sigma->0) = -444.79695802
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) : 0.2222429E+00 (-0.1039395E-01)
number of electron 325.9999820 magnetization
augmentation part 8.9331624 magnetization
Broyden mixing:
rms(total) = 0.31689E+00 rms(broyden)= 0.31687E+00
rms(prec ) = 0.36655E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0031
2.2964 1.7899 1.2785 0.9640 0.9640 0.7490 0.5052 0.5052 0.4892 0.4892
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21721.85550605
-Hartree energ DENC = -36422.24492577
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.75177655
PAW double counting = 34542.56255227 -33873.16545439
entropy T*S EENTRO = 0.01923959
eigenvalues EBANDS = -2586.23405219
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.57348368 eV
energy without entropy = -444.59272327 energy(sigma->0) = -444.57989688
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) : 0.8303654E-01 (-0.4766007E-02)
number of electron 325.9999821 magnetization
augmentation part 8.9783821 magnetization
Broyden mixing:
rms(total) = 0.27953E+00 rms(broyden)= 0.27953E+00
rms(prec ) = 0.32572E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0283
2.5185 1.5828 1.5828 0.9519 0.9519 0.7707 0.7707 0.4660 0.4660 0.6738
0.5758
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21721.85550605
-Hartree energ DENC = -36423.76462395
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.67781640
PAW double counting = 34571.08826103 -33901.66190357
entropy T*S EENTRO = 0.01234873
eigenvalues EBANDS = -2584.57972603
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.49044714 eV
energy without entropy = -444.50279587 energy(sigma->0) = -444.49456339
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2424
total energy-change (2. order) : 0.1397346E+00 (-0.3311050E-02)
number of electron 325.9999822 magnetization
augmentation part 9.1168202 magnetization
Broyden mixing:
rms(total) = 0.16929E+00 rms(broyden)= 0.16670E+00
rms(prec ) = 0.17197E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0188
2.4817 1.7190 1.7190 0.8595 0.8595 0.9119 0.9119 0.6513 0.6513 0.4668
0.4668 0.5271
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21721.85550605
-Hartree energ DENC = -36430.77807673
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.58509339
PAW double counting = 34904.39890123 -34234.96483022
entropy T*S EENTRO = -0.02434652
eigenvalues EBANDS = -2577.30483395
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.35071253 eV
energy without entropy = -444.32636601 energy(sigma->0) = -444.34259703
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) : 0.2176490E-01 (-0.3300988E-02)
number of electron 325.9999822 magnetization
augmentation part 9.0988119 magnetization
Broyden mixing:
rms(total) = 0.10192E+00 rms(broyden)= 0.10189E+00
rms(prec ) = 0.11715E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0892
2.4465 2.0840 2.0840 1.4773 0.8053 0.8053 0.8813 0.8813 0.6217 0.6217
0.4666 0.4666 0.5181
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21721.85550605
-Hartree energ DENC = -36432.45870127
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.56335081
PAW double counting = 34976.36255599 -34306.90765598
entropy T*S EENTRO = -0.02565553
eigenvalues EBANDS = -2575.60022191
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.32894763 eV
energy without entropy = -444.30329211 energy(sigma->0) = -444.32039579
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2376
total energy-change (2. order) : 0.6284632E-02 (-0.2470917E-01)
number of electron 325.9999823 magnetization
augmentation part 9.2131386 magnetization
Broyden mixing:
rms(total) = 0.15664E+00 rms(broyden)= 0.15481E+00
rms(prec ) = 0.16677E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0878
2.4215 2.1144 2.1144 1.6077 0.8745 0.8745 0.9266 0.9266 0.8073 0.5913
0.5913 0.4697 0.4697 0.4402
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21721.85550605
-Hartree energ DENC = -36437.77359535
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.41953736
PAW double counting = 35044.43495964 -34374.90980710
entropy T*S EENTRO = -0.02780872
eigenvalues EBANDS = -2570.20332908
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.32266300 eV
energy without entropy = -444.29485428 energy(sigma->0) = -444.31339343
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) : 0.1464739E-01 (-0.1654829E-02)
number of electron 325.9999823 magnetization
augmentation part 9.1979665 magnetization
Broyden mixing:
rms(total) = 0.82278E-01 rms(broyden)= 0.82232E-01
rms(prec ) = 0.88217E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0388
2.4070 2.1184 2.1184 1.5765 0.9069 0.9069 0.9783 0.9783 0.7749 0.5631
0.5631 0.4714 0.4714 0.4254 0.3216
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21721.85550605
-Hartree energ DENC = -36438.14345864
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.40333870
PAW double counting = 35010.16855773 -34340.62316144
entropy T*S EENTRO = -0.01964107
eigenvalues EBANDS = -2569.83103114
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.30801561 eV
energy without entropy = -444.28837454 energy(sigma->0) = -444.30146859
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2064
total energy-change (2. order) :-0.4379073E-02 (-0.1642256E-03)
number of electron 325.9999823 magnetization
augmentation part 9.2020129 magnetization
Broyden mixing:
rms(total) = 0.75798E-01 rms(broyden)= 0.75797E-01
rms(prec ) = 0.82631E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0805
2.1711 2.1711 2.3856 1.8906 1.3538 0.9611 0.9611 0.6557 0.6557 0.7543
0.7543 0.4688 0.4688 0.6003 0.6003 0.4350
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21721.85550605
-Hartree energ DENC = -36438.81990621
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.38466965
PAW double counting = 34993.00470381 -34323.44964107
entropy T*S EENTRO = -0.01986279
eigenvalues EBANDS = -2569.14973834
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.31239469 eV
energy without entropy = -444.29253190 energy(sigma->0) = -444.30577376
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 2248
total energy-change (2. order) : 0.7686907E-03 (-0.1285297E-03)
number of electron 325.9999823 magnetization
augmentation part 9.1735861 magnetization
Broyden mixing:
rms(total) = 0.22974E-01 rms(broyden)= 0.22016E-01
rms(prec ) = 0.23101E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1067
2.2173 2.2173 2.4994 2.3323 0.9074 0.9074 0.9160 0.9160 0.9667 0.9667
0.8802 0.6065 0.6065 0.4679 0.4679 0.5347 0.4045
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21721.85550605
-Hartree energ DENC = -36439.57364978
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.41041704
PAW double counting = 34947.13362678 -34277.57369577
entropy T*S EENTRO = -0.02093856
eigenvalues EBANDS = -2568.42476597
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.31162600 eV
energy without entropy = -444.29068744 energy(sigma->0) = -444.30464648
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.3311671E-02 (-0.2406895E-03)
number of electron 325.9999823 magnetization
augmentation part 9.1568173 magnetization
Broyden mixing:
rms(total) = 0.41461E-01 rms(broyden)= 0.41249E-01
rms(prec ) = 0.43608E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0839
2.2345 2.2345 2.4894 2.2359 0.9617 0.9617 0.9702 0.9702 0.9767 0.9767
0.6334 0.6334 0.7139 0.4682 0.4682 0.5786 0.5786 0.4235
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21721.85550605
-Hartree energ DENC = -36440.96381320
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.44164993
PAW double counting = 34962.70856780 -34293.15834404
entropy T*S EENTRO = -0.02324289
eigenvalues EBANDS = -2567.05713554
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.31493767 eV
energy without entropy = -444.29169477 energy(sigma->0) = -444.30719004
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) : 0.1210465E-02 (-0.5917454E-04)
number of electron 325.9999823 magnetization
augmentation part 9.1553075 magnetization
Broyden mixing:
rms(total) = 0.29070E-01 rms(broyden)= 0.29068E-01
rms(prec ) = 0.31139E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0537
2.2240 2.2240 2.4984 2.2133 0.9803 0.9803 0.9498 0.9498 0.9786 0.9786
0.7880 0.6134 0.6134 0.5889 0.5889 0.4682 0.4682 0.5127 0.4017
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21721.85550605
-Hartree energ DENC = -36441.53632894
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.47521231
PAW double counting = 34978.36004870 -34308.82362741
entropy T*S EENTRO = -0.02289961
eigenvalues EBANDS = -2566.50351250
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.31372720 eV
energy without entropy = -444.29082759 energy(sigma->0) = -444.30609400
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) :-0.9358170E-04 (-0.1559391E-04)
number of electron 325.9999823 magnetization
augmentation part 9.1583470 magnetization
Broyden mixing:
rms(total) = 0.16735E-01 rms(broyden)= 0.16694E-01
rms(prec ) = 0.17662E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1496
2.8755 2.2579 2.2579 2.5226 1.3911 1.3911 1.1090 1.1090 0.9115 0.9115
0.8593 0.7705 0.7705 0.7049 0.6257 0.6257 0.4681 0.4681 0.5483 0.4137
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21721.85550605
-Hartree energ DENC = -36442.11631069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.49034618
PAW double counting = 34986.94208487 -34317.41021896
entropy T*S EENTRO = -0.02202287
eigenvalues EBANDS = -2565.93507957
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.31382078 eV
energy without entropy = -444.29179791 energy(sigma->0) = -444.30647983
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.1279362E-02 (-0.3601672E-04)
number of electron 325.9999823 magnetization
augmentation part 9.1552890 magnetization
Broyden mixing:
rms(total) = 0.13326E-01 rms(broyden)= 0.13324E-01
rms(prec ) = 0.14578E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1801
3.4381 2.2430 2.2430 2.5285 1.5153 1.5153 1.2025 1.2025 0.9301 0.9301
0.7864 0.7864 0.8094 0.8094 0.4681 0.4681 0.6231 0.6231 0.7043 0.5427
0.4129
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21721.85550605
-Hartree energ DENC = -36443.26113933
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.52480617
PAW double counting = 34984.28392839 -34314.75975345
entropy T*S EENTRO = -0.02200898
eigenvalues EBANDS = -2564.81831320
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.31510015 eV
energy without entropy = -444.29309117 energy(sigma->0) = -444.30776382
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) :-0.7023403E-03 (-0.2181016E-04)
number of electron 325.9999823 magnetization
augmentation part 9.1603995 magnetization
Broyden mixing:
rms(total) = 0.60810E-02 rms(broyden)= 0.58074E-02
rms(prec ) = 0.63830E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1557
3.2661 2.2378 2.2378 2.4271 1.6150 1.6150 1.2458 1.2458 0.9417 0.9417
0.8424 0.8424 0.7362 0.7362 0.4681 0.4681 0.6333 0.6333 0.6640 0.6640
0.5495 0.4130
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21721.85550605
-Hartree energ DENC = -36444.40174475
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.54400834
PAW double counting = 35000.81557062 -34331.30001293
entropy T*S EENTRO = -0.02083601
eigenvalues EBANDS = -2563.69016801
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.31580249 eV
energy without entropy = -444.29496648 energy(sigma->0) = -444.30885715
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1480
total energy-change (2. order) :-0.1561702E-03 (-0.3530356E-05)
number of electron 325.9999823 magnetization
augmentation part 9.1603504 magnetization
Broyden mixing:
rms(total) = 0.57213E-02 rms(broyden)= 0.57130E-02
rms(prec ) = 0.62047E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1807
3.4771 2.2536 2.2536 2.4594 1.6641 1.6641 1.2363 1.2363 1.0273 1.0273
0.9119 0.9119 1.0003 0.7467 0.7467 0.4681 0.4681 0.6242 0.6242 0.6996
0.6996 0.5423 0.4129
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21721.85550605
-Hartree energ DENC = -36444.44847890
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.54340362
PAW double counting = 35000.47400126 -34330.95831929
entropy T*S EENTRO = -0.02087077
eigenvalues EBANDS = -2563.64307483
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.31595866 eV
energy without entropy = -444.29508788 energy(sigma->0) = -444.30900173
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) :-0.1386291E-03 (-0.5388259E-05)
number of electron 325.9999823 magnetization
augmentation part 9.1615657 magnetization
Broyden mixing:
rms(total) = 0.47761E-02 rms(broyden)= 0.47750E-02
rms(prec ) = 0.53444E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2106
4.1064 2.5649 2.2575 2.2575 1.5888 1.5888 1.5481 1.1223 1.1223 0.9345
0.9345 0.9946 0.9946 0.9925 0.7862 0.7862 0.4681 0.4681 0.6279 0.6279
0.6626 0.6626 0.5440 0.4129
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21721.85550605
-Hartree energ DENC = -36444.57871347
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.53429313
PAW double counting = 34993.99128416 -34324.47268679
entropy T*S EENTRO = -0.02082969
eigenvalues EBANDS = -2563.50682489
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.31609729 eV
energy without entropy = -444.29526759 energy(sigma->0) = -444.30915406
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1360
total energy-change (2. order) :-0.1275846E-03 (-0.1483619E-05)
number of electron 325.9999823 magnetization
augmentation part 9.1627208 magnetization
Broyden mixing:
rms(total) = 0.73296E-02 rms(broyden)= 0.73256E-02
rms(prec ) = 0.80972E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2406
4.1834 2.2669 2.2669 2.4895 2.4895 1.6175 1.6175 1.2959 1.2959 0.9635
0.9635 0.9098 0.9098 0.7761 0.7761 0.8430 0.8430 0.4681 0.4681 0.6264
0.6264 0.6806 0.6806 0.5439 0.4129
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21721.85550605
-Hartree energ DENC = -36444.87019106
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.53600228
PAW double counting = 34991.69891502 -34322.18086462
entropy T*S EENTRO = -0.02069553
eigenvalues EBANDS = -2563.21677122
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.31622487 eV
energy without entropy = -444.29552934 energy(sigma->0) = -444.30932636
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1216
total energy-change (2. order) :-0.1535167E-04 (-0.1088678E-05)
number of electron 325.9999823 magnetization
augmentation part 9.1614663 magnetization
Broyden mixing:
rms(total) = 0.30335E-02 rms(broyden)= 0.30124E-02
rms(prec ) = 0.33883E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2746
5.1244 2.7149 2.2611 2.2611 2.3127 1.8020 1.8020 1.1958 1.1958 1.0217
1.0217 0.9157 0.9157 0.8659 0.8659 0.7779 0.7779 0.4681 0.4681 0.7481
0.7060 0.7060 0.6267 0.6267 0.5440 0.4129
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21721.85550605
-Hartree energ DENC = -36444.90215743
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.53198161
PAW double counting = 34989.83815855 -34320.31850168
entropy T*S EENTRO = -0.02095158
eigenvalues EBANDS = -2563.18214994
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.31624022 eV
energy without entropy = -444.29528864 energy(sigma->0) = -444.30925636
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 1064
total energy-change (2. order) :-0.5527797E-04 (-0.3688692E-06)
number of electron 325.9999823 magnetization
augmentation part 9.1617247 magnetization
Broyden mixing:
rms(total) = 0.33674E-02 rms(broyden)= 0.33673E-02
rms(prec ) = 0.37948E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3304
5.8345 2.2649 2.2649 2.7304 2.4580 2.1739 2.1739 1.2541 1.2541 0.9312
0.9312 0.9858 0.9858 1.0426 1.0426 0.7696 0.7696 0.4681 0.4681 0.7614
0.7614 0.6274 0.6274 0.6910 0.6910 0.5442 0.4129
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21721.85550605
-Hartree energ DENC = -36444.99232262
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.53232960
PAW double counting = 34990.21687620 -34320.69703757
entropy T*S EENTRO = -0.02092742
eigenvalues EBANDS = -2563.09259394
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.31629550 eV
energy without entropy = -444.29536808 energy(sigma->0) = -444.30931969
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 1112
total energy-change (2. order) :-0.2086751E-04 (-0.2708687E-06)
number of electron 325.9999823 magnetization
augmentation part 9.1604295 magnetization
Broyden mixing:
rms(total) = 0.57737E-03 rms(broyden)= 0.47061E-03
rms(prec ) = 0.53451E-03
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3436
6.2084 2.2643 2.2643 2.6257 2.6257 2.2557 2.2557 1.3656 1.3656 0.9982
0.9982 0.9274 0.9274 1.0278 1.0278 0.7711 0.7711 0.4681 0.4681 0.8365
0.8365 0.6271 0.6271 0.7334 0.6939 0.6939 0.5441 0.4129
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21721.85550605
-Hartree energ DENC = -36445.01701340
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.53201094
PAW double counting = 34989.69915448 -34320.17884990
entropy T*S EENTRO = -0.02114673
eigenvalues EBANDS = -2563.06785200
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.31631637 eV
energy without entropy = -444.29516964 energy(sigma->0) = -444.30926746
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) :-0.1543096E-04 (-0.2747485E-06)
number of electron 325.9999823 magnetization
augmentation part 9.1599820 magnetization
Broyden mixing:
rms(total) = 0.97453E-03 rms(broyden)= 0.96022E-03
rms(prec ) = 0.10038E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3162
6.1640 2.2649 2.2649 2.6449 2.6449 2.2238 2.2238 1.3960 1.3960 1.0191
1.0191 0.9291 0.9291 1.0255 1.0255 0.7669 0.7669 0.4681 0.4681 0.8038
0.8038 0.4129 0.6267 0.6267 0.5442 0.6952 0.6952 0.6598 0.6598
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21721.85550605
-Hartree energ DENC = -36445.02806535
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.53206206
PAW double counting = 34989.64197924 -34320.12157717
entropy T*S EENTRO = -0.02121482
eigenvalues EBANDS = -2563.05689601
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.31633180 eV
energy without entropy = -444.29511697 energy(sigma->0) = -444.30926019
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) :-0.3610661E-05 (-0.7371541E-07)
number of electron 325.9999823 magnetization
augmentation part 9.1599820 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21721.85550605
-Hartree energ DENC = -36445.03205637
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.53226595
PAW double counting = 34989.44325801 -34319.92279846
entropy T*S EENTRO = -0.02117097
eigenvalues EBANDS = -2563.05321382
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.31633541 eV
energy without entropy = -444.29516444 energy(sigma->0) = -444.30927842
--------------------------------------------------------------------------------------------------------
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 -89.5312 2 -89.5807 3 -89.5323 4 -89.5446 5 -89.6843
6 -89.7013 7 -89.4025 8 -89.8796 9 -89.4146 10 -89.8716
11 -90.5055 12 -89.5061 13 -89.5470 14 -89.5082 15 -89.5868
16 -89.6547 17 -89.6734 18 -89.5222 19 -89.8705 20 -89.5227
21 -89.8797 22 -89.5301 23 -89.5864 24 -89.5305 25 -89.5409
26 -89.8358 27 -89.6638 28 -89.3897 29 -89.8817 30 -89.3936
31 -89.8731 32 -89.5085 33 -89.5457 34 -89.5099 35 -89.5924
36 -89.6310 37 -89.8105 38 -89.5524 39 -89.8702 40 -89.5517
41 -89.8800 42 -90.4985 43 -76.5931 44 -76.5611 45 -76.6795
46 -76.6840 47 -76.4786 48 -76.3478 49 -76.6831 50 -76.6800
51 -76.3128 52 -76.5271 53 -76.6774 54 -76.6816 55 -76.5003
56 -76.5211 57 -76.6831 58 -76.6773 59 -39.7755 60 -39.9840
61 -40.0191 62 -39.7026 63 -40.6085 64 -40.0154 65 -39.9892
66 -40.2219 67 -39.7079 68 -39.9905 69 -40.0148 70 -39.6635
71 -40.0179 72 -39.9847 73 -38.2487 74 -68.4071 75 -80.8773
76 -80.7591 77 -80.5878 78 -80.8077 79 -80.3104 80 -80.0047
E-fermi : -0.4770 XC(G=0): -5.5683 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2706 2.00000
2 -25.1911 2.00000
3 -24.7048 2.00000
4 -24.6951 2.00000
5 -24.6075 2.00000
6 -21.4206 2.00000
7 -21.3775 2.00000
8 -21.3272 2.00000
9 -21.0670 2.00000
10 -20.8882 2.00000
11 -20.8880 2.00000
12 -20.8836 2.00000
13 -20.8826 2.00000
14 -20.7936 2.00000
15 -20.7712 2.00000
16 -20.7085 2.00000
17 -20.6924 2.00000
18 -20.6039 2.00000
19 -20.5594 2.00000
20 -20.4466 2.00000
21 -20.3854 2.00000
22 -20.1787 2.00000
23 -16.2703 2.00000
24 -12.0615 2.00000
25 -11.3990 2.00000
26 -11.0749 2.00000
27 -10.9866 2.00000
28 -10.6988 2.00000
29 -10.6836 2.00000
30 -10.4380 2.00000
31 -10.3742 2.00000
32 -10.2290 2.00000
33 -10.1797 2.00000
34 -10.0500 2.00000
35 -10.0313 2.00000
36 -9.9415 2.00000
37 -9.9354 2.00000
38 -9.8161 2.00000
39 -9.7623 2.00000
40 -9.7497 2.00000
41 -9.4651 2.00000
42 -9.4255 2.00000
43 -9.3545 2.00000
44 -9.3337 2.00000
45 -9.2557 2.00000
46 -9.1507 2.00000
47 -9.0729 2.00000
48 -8.8642 2.00000
49 -8.7914 2.00000
50 -8.6467 2.00000
51 -8.5849 2.00000
52 -8.4490 2.00000
53 -8.3926 2.00000
54 -8.2253 2.00000
55 -8.1076 2.00000
56 -8.0091 2.00000
57 -7.8858 2.00000
58 -7.7218 2.00000
59 -7.5492 2.00000
60 -7.5086 2.00000
61 -7.4201 2.00000
62 -7.3940 2.00000
63 -7.3301 2.00000
64 -7.3203 2.00000
65 -7.0994 2.00000
66 -7.0623 2.00000
67 -7.0143 2.00000
68 -6.9278 2.00000
69 -6.8553 2.00000
70 -6.8381 2.00000
71 -6.7572 2.00000
72 -6.6880 2.00000
73 -6.6195 2.00000
74 -6.5474 2.00000
75 -6.5404 2.00000
76 -6.4716 2.00000
77 -6.3994 2.00000
78 -6.3077 2.00000
79 -6.1267 2.00000
80 -6.0621 2.00000
81 -5.9907 2.00000
82 -5.9106 2.00000
83 -5.7710 2.00000
84 -5.7473 2.00000
85 -5.6002 2.00000
86 -5.5477 2.00000
87 -5.5083 2.00000
88 -5.4615 2.00000
89 -5.4096 2.00000
90 -5.3947 2.00000
91 -5.2784 2.00000
92 -5.2036 2.00000
93 -5.1718 2.00000
94 -5.1448 2.00000
95 -5.0649 2.00000
96 -4.9066 2.00000
97 -4.8791 2.00000
98 -4.7974 2.00000
99 -4.7912 2.00000
100 -4.7065 2.00000
101 -4.7060 2.00000
102 -4.6992 2.00000
103 -4.6684 2.00000
104 -4.5787 2.00000
105 -4.5313 2.00000
106 -4.4906 2.00000
107 -4.4299 2.00000
108 -4.4067 2.00000
109 -4.3875 2.00000
110 -4.3756 2.00000
111 -4.3500 2.00000
112 -4.3273 2.00000
113 -4.3064 2.00000
114 -4.2891 2.00000
115 -4.2276 2.00000
116 -4.1585 2.00000
117 -4.1294 2.00000
118 -4.1142 2.00000
119 -4.0660 2.00000
120 -3.9343 2.00000
121 -3.9019 2.00000
122 -3.8775 2.00000
123 -3.7986 2.00000
124 -3.7933 2.00000
125 -3.7391 2.00000
126 -3.5052 2.00000
127 -3.4449 2.00000
128 -3.4239 2.00000
129 -3.4168 2.00000
130 -3.3421 2.00000
131 -3.2667 2.00000
132 -3.2379 2.00000
133 -3.1861 2.00000
134 -3.1687 2.00000
135 -3.1570 2.00000
136 -2.8956 2.00000
137 -2.8612 2.00000
138 -2.6882 2.00000
139 -2.4823 2.00000
140 -2.3745 2.00000
141 -2.3504 2.00000
142 -2.2634 2.00000
143 -2.1657 2.00000
144 -2.1495 2.00000
145 -2.0405 2.00000
146 -2.0337 2.00000
147 -2.0192 2.00000
148 -1.9941 2.00000
149 -1.9518 2.00000
150 -1.9419 2.00000
151 -1.9171 2.00000
152 -1.8672 2.00000
153 -1.8112 2.00000
154 -1.7825 2.00000
155 -1.6619 2.00000
156 -1.6456 2.00000
157 -1.5069 2.00000
158 -1.4814 2.00000
159 -1.3619 2.00000
160 -1.1487 2.00002
161 -0.9436 2.00472
162 -0.6845 2.05722
163 -0.4006 0.40329
164 -0.3701 0.22327
165 0.6044 -0.00000
166 0.9307 -0.00000
167 0.9365 -0.00000
168 0.9971 -0.00000
169 1.0010 -0.00000
170 1.0066 -0.00000
171 1.1781 -0.00000
172 1.2066 -0.00000
173 1.2327 -0.00000
174 1.2916 -0.00000
175 1.3391 -0.00000
176 1.5060 -0.00000
177 1.5218 -0.00000
178 1.6701 -0.00000
179 1.8219 -0.00000
180 1.8702 -0.00000
181 1.9910 -0.00000
182 1.9947 -0.00000
183 2.3627 -0.00000
184 2.3684 -0.00000
185 2.4445 -0.00000
186 2.5203 -0.00000
187 2.5281 -0.00000
188 2.5656 -0.00000
189 2.6904 -0.00000
190 2.7363 -0.00000
191 2.7474 -0.00000
192 2.7789 -0.00000
193 2.8205 -0.00000
194 2.8278 -0.00000
195 2.8336 -0.00000
196 3.1076 -0.00000
197 3.1175 -0.00000
198 3.1863 -0.00000
199 3.2780 -0.00000
200 3.4547 -0.00000
201 3.4668 -0.00000
202 3.4731 -0.00000
203 3.4984 -0.00000
204 3.5029 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2690 2.00000
2 -25.1914 2.00000
3 -24.7041 2.00000
4 -24.6947 2.00000
5 -24.6070 2.00000
6 -21.2630 2.00000
7 -21.2614 2.00000
8 -21.2300 2.00000
9 -21.2285 2.00000
10 -21.1591 2.00000
11 -21.1496 2.00000
12 -21.0665 2.00000
13 -20.7882 2.00000
14 -20.7002 2.00000
15 -20.6032 2.00000
16 -20.5679 2.00000
17 -20.5657 2.00000
18 -20.5576 2.00000
19 -20.5276 2.00000
20 -20.5252 2.00000
21 -20.3499 2.00000
22 -20.3239 2.00000
23 -16.2699 2.00000
24 -11.5376 2.00000
25 -11.5265 2.00000
26 -10.9498 2.00000
27 -10.9060 2.00000
28 -10.7441 2.00000
29 -10.6483 2.00000
30 -10.5365 2.00000
31 -10.5206 2.00000
32 -10.5013 2.00000
33 -10.3705 2.00000
34 -10.3160 2.00000
35 -10.2463 2.00000
36 -10.0845 2.00000
37 -10.0201 2.00000
38 -10.0019 2.00000
39 -9.9667 2.00000
40 -9.5629 2.00000
41 -9.5233 2.00000
42 -9.4110 2.00000
43 -9.3344 2.00000
44 -9.2953 2.00000
45 -9.2132 2.00000
46 -9.1555 2.00000
47 -9.0981 2.00000
48 -9.0962 2.00000
49 -9.0571 2.00000
50 -8.5528 2.00000
51 -8.4167 2.00000
52 -8.3711 2.00000
53 -8.1595 2.00000
54 -8.1551 2.00000
55 -8.0892 2.00000
56 -8.0110 2.00000
57 -7.9615 2.00000
58 -7.7870 2.00000
59 -7.5844 2.00000
60 -7.3196 2.00000
61 -7.2827 2.00000
62 -7.2305 2.00000
63 -7.2233 2.00000
64 -7.1401 2.00000
65 -7.1173 2.00000
66 -7.0863 2.00000
67 -7.0131 2.00000
68 -6.9965 2.00000
69 -6.8686 2.00000
70 -6.8547 2.00000
71 -6.5751 2.00000
72 -6.4806 2.00000
73 -6.3823 2.00000
74 -6.3663 2.00000
75 -6.2367 2.00000
76 -6.1211 2.00000
77 -5.9570 2.00000
78 -5.8258 2.00000
79 -5.7927 2.00000
80 -5.7716 2.00000
81 -5.7220 2.00000
82 -5.6880 2.00000
83 -5.6240 2.00000
84 -5.5995 2.00000
85 -5.5678 2.00000
86 -5.4562 2.00000
87 -5.4029 2.00000
88 -5.3802 2.00000
89 -5.2085 2.00000
90 -5.1826 2.00000
91 -5.1593 2.00000
92 -5.1555 2.00000
93 -5.0961 2.00000
94 -5.0788 2.00000
95 -5.0708 2.00000
96 -4.9504 2.00000
97 -4.9315 2.00000
98 -4.8920 2.00000
99 -4.8610 2.00000
100 -4.8383 2.00000
101 -4.7699 2.00000
102 -4.7338 2.00000
103 -4.6941 2.00000
104 -4.6790 2.00000
105 -4.6662 2.00000
106 -4.6339 2.00000
107 -4.6013 2.00000
108 -4.5476 2.00000
109 -4.4922 2.00000
110 -4.4352 2.00000
111 -4.3622 2.00000
112 -4.3388 2.00000
113 -4.3000 2.00000
114 -4.2930 2.00000
115 -4.2754 2.00000
116 -4.2133 2.00000
117 -4.1780 2.00000
118 -4.0983 2.00000
119 -4.0489 2.00000
120 -4.0087 2.00000
121 -3.9502 2.00000
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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 27695.55331-33066.53146 27092.76808 47.73024 -54.50697 -157.99411
Hartree 32127.64278-26818.98988 31136.39085 44.03811 -49.10191 -96.94845
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Total -1.4124965 -18.7360822 -18.7072172 -0.8272611 -0.8229530 -2.4040423
in kB -1.0759794 -14.2723454 -14.2503573 -0.6301721 -0.6268904 -1.8312965
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VOLUME and BASIS-vectors are now :
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energy-cutoff : 400.00
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0.345E+02 -.845E+02 -.328E+02 -.395E+02 0.854E+02 0.372E+02 0.502E+01 -.909E+00 -.441E+01 0.466E-04 -.209E-03 -.812E-04
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0.984E+01 -.132E+03 -.795E+01 -.103E+02 0.136E+03 0.825E+01 0.471E+00 -.565E+01 -.425E+00 0.500E-04 -.354E-03 -.740E-05
0.567E+01 -.492E+03 -.450E+01 -.576E+01 0.491E+03 0.439E+01 0.894E-01 0.179E+01 0.160E+00 0.837E-04 -.155E-02 -.478E-06
-.208E+03 -.745E+03 -.498E+02 0.249E+03 0.757E+03 0.433E+02 -.411E+02 -.127E+02 0.655E+01 -.144E-03 -.186E-02 0.285E-03
-.528E+02 -.773E+03 0.326E+03 0.621E+02 0.793E+03 -.371E+03 -.905E+01 -.196E+02 0.440E+02 0.172E-03 -.149E-02 -.511E-03
0.511E+02 -.776E+03 -.324E+03 -.610E+02 0.794E+03 0.367E+03 0.994E+01 -.179E+02 -.432E+02 0.508E-04 -.148E-02 0.637E-03
0.210E+03 -.742E+03 0.511E+02 -.250E+03 0.754E+03 -.451E+02 0.403E+02 -.124E+02 -.602E+01 0.191E-03 -.204E-02 -.956E-04
0.205E+03 -.698E+03 -.197E+03 -.219E+03 0.704E+03 0.210E+03 0.135E+02 -.609E+01 -.123E+02 0.180E-02 0.948E-03 -.821E-03
-.215E+03 -.683E+03 0.212E+03 0.229E+03 0.687E+03 -.225E+03 -.136E+02 -.323E+01 0.123E+02 -.123E-03 0.884E-03 -.888E-04
-----------------------------------------------------------------------------------------------
-.812E+02 0.185E+01 0.918E+00 0.284E-12 -.682E-12 0.114E-12 0.812E+02 -.189E+01 -.923E+00 0.454E-02 -.101E-01 -.977E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.49662 7.76632 0.68758 0.002421 -0.003799 0.003778
6.49892 9.75116 4.81878 -0.001907 0.001399 0.003928
0.74785 7.76708 2.09422 0.002285 -0.001267 -0.007665
0.75117 9.69722 3.44747 -0.001010 0.004981 0.001252
6.54143 13.69352 4.71160 0.007409 -0.109584 -0.078235
0.79198 13.60229 3.34398 -0.003006 -0.018631 0.019310
6.50733 11.59588 0.70659 0.001708 0.009253 -0.003375
6.46838 5.79513 4.78983 0.002122 0.007707 -0.007460
0.75873 11.60214 2.09244 0.001385 -0.003610 0.000992
0.72147 5.77941 3.40604 0.006010 0.004691 0.004777
2.68867 16.63973 5.62800 -0.417568 0.039918 0.826614
6.49507 7.78280 6.11405 0.001714 0.001160 0.009851
6.50673 9.69993 10.17547 -0.004814 0.003997 -0.001011
0.74830 7.78426 7.51128 0.004399 0.000710 -0.006471
0.75771 9.75765 8.80035 0.000841 -0.002144 -0.001392
6.51250 13.58890 10.28776 -0.006716 -0.020511 -0.068521
0.75148 13.68831 8.90890 -0.061691 -0.261774 0.279710
6.51132 11.74811 6.10090 -0.000735 -0.007408 -0.003552
6.46836 5.77647 10.21750 0.000134 0.005134 -0.008595
0.75667 11.75007 7.50941 -0.001980 0.002077 -0.000536
0.72085 5.79558 8.83318 0.002254 0.009265 0.001786
2.66301 7.76508 0.68774 0.002942 -0.000623 0.005905
2.67006 9.74458 4.81532 -0.002237 0.003188 0.001410
4.58010 7.76317 2.09137 -0.003284 0.001599 -0.003949
4.58609 9.69356 3.44337 -0.002639 0.000265 -0.000910
2.72354 13.64760 4.69519 -0.013202 -0.137066 -0.111956
4.63829 13.59870 3.32972 0.009757 -0.073345 0.010528
2.67115 11.59365 0.71069 -0.002943 0.007091 -0.003239
2.63846 5.79277 4.78954 0.000563 0.007589 -0.009903
4.59361 11.59642 2.08534 -0.000585 0.000869 0.010664
4.55361 5.77496 3.40262 0.002022 0.007954 0.009105
2.66502 7.77939 6.11483 -0.000066 0.003075 0.007756
2.66970 9.69897 10.17702 0.002617 0.004761 0.003149
4.58025 7.78437 7.51306 0.003405 -0.000270 -0.007038
4.58858 9.75468 8.80665 -0.003419 -0.001935 0.002486
2.66270 13.58684 10.29689 -0.017912 -0.011698 -0.073297
4.57576 13.64787 8.93278 -0.000915 -0.028993 0.081026
2.67575 11.73144 6.10850 0.003378 -0.010466 0.010555
2.63576 5.77568 10.21806 -0.001704 0.002818 -0.005399
4.59470 11.73940 7.50572 -0.002150 0.003523 -0.003289
4.55192 5.79578 8.83436 0.004930 0.007125 0.002009
4.62869 16.66919 8.02733 -0.046041 -0.000581 -0.063678
2.76544 15.01402 5.62074 0.197398 0.194469 0.012256
0.85545 14.92982 2.30646 0.001827 0.016560 0.009661
2.55357 4.49810 5.86985 0.002059 -0.007636 0.001599
0.63707 4.47150 2.34157 -0.002051 -0.012341 -0.005263
2.76219 14.90662 0.49800 0.014558 0.025425 0.025735
0.82771 15.08876 8.06173 1.131851 -0.623565 -0.186827
2.55238 4.46805 0.44559 0.000254 -0.009379 0.001923
0.63830 4.50428 7.74863 0.000990 -0.010256 -0.001979
6.45625 15.08724 5.59787 -0.078640 0.078132 0.077376
4.70501 14.90639 2.27387 -0.010586 0.056451 0.028330
6.38540 4.50239 5.87236 -0.000024 -0.009851 0.000591
4.47015 4.46611 2.33933 -0.002018 -0.008547 -0.002670
6.60562 14.91878 0.48034 0.003293 0.025827 0.023444
4.53254 15.04436 8.05045 -0.014435 0.067732 -0.044974
6.38606 4.46913 0.44552 -0.001044 -0.007216 0.002334
4.46924 4.50533 7.74911 0.000026 -0.012500 -0.002829
0.09016 15.02073 1.65407 -0.006535 -0.005893 -0.007522
7.14621 4.41980 6.52475 0.001713 0.002870 -0.001620
1.39552 4.38292 1.68933 0.003002 0.005814 -0.000692
2.00074 15.02230 1.15112 0.000716 -0.011324 -0.011887
0.14881 15.74978 7.99842 -1.072532 0.889520 -0.002301
7.14342 4.38474 1.09998 0.003062 0.003570 -0.002426
1.39947 4.41970 7.09724 0.001343 0.003235 -0.000167
7.19766 15.72298 5.62532 0.074873 0.047104 -0.028250
3.92705 15.01306 1.63819 -0.013358 -0.005717 -0.016371
3.31351 4.41546 6.52286 0.004587 0.003815 -0.000682
5.22772 4.37985 1.68549 0.003218 0.005184 0.002397
5.83958 15.01935 1.13541 0.008193 -0.002679 -0.017423
3.31134 4.38075 1.09758 0.001367 0.003873 0.000354
5.23033 4.42211 7.09726 0.002796 0.002982 0.001113
3.51367 18.43162 6.94449 0.051056 -1.486074 -0.124483
3.60720 17.34797 6.86177 0.004691 0.990940 0.057539
6.18969 17.02087 7.81484 0.046881 0.017747 0.002917
2.98602 17.23068 4.19568 0.301817 0.132229 -0.578916
4.30678 17.24744 9.48056 -0.005876 0.020877 0.026214
1.11952 16.97966 5.82399 -0.182575 0.016756 -0.017270
3.23912 20.08570 7.22959 -0.397661 0.004560 0.357399
4.41592 20.17210 6.16398 0.459991 0.150859 -0.403751
-----------------------------------------------------------------------------------
total drift: -0.014199 -0.053961 -0.005334
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.3163354091 eV
energy without entropy= -444.2951644388 energy(sigma->0) = -444.30927842
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 11.4 %
volume of typ 2: 1.2 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.724 0.926 0.057 1.707
2 0.723 0.924 0.061 1.709
3 0.724 0.926 0.057 1.707
4 0.723 0.932 0.062 1.717
5 0.704 0.927 0.165 1.796
6 0.709 0.928 0.150 1.787
7 0.725 0.940 0.060 1.725
8 0.706 0.916 0.148 1.770
9 0.725 0.939 0.059 1.724
10 0.706 0.917 0.148 1.772
11 0.629 0.962 0.493 2.084
12 0.725 0.926 0.057 1.708
13 0.723 0.931 0.062 1.717
14 0.725 0.926 0.057 1.708
15 0.723 0.924 0.061 1.708
16 0.709 0.929 0.151 1.789
17 0.703 0.929 0.172 1.804
18 0.725 0.920 0.056 1.700
19 0.706 0.918 0.148 1.772
20 0.725 0.919 0.055 1.700
21 0.706 0.916 0.148 1.770
22 0.724 0.926 0.057 1.707
23 0.723 0.925 0.061 1.709
24 0.724 0.926 0.057 1.707
25 0.723 0.932 0.062 1.717
26 0.704 0.920 0.166 1.791
27 0.709 0.929 0.152 1.791
28 0.725 0.941 0.059 1.726
29 0.706 0.915 0.148 1.770
30 0.725 0.941 0.059 1.725
31 0.706 0.917 0.148 1.771
32 0.725 0.926 0.057 1.708
33 0.723 0.931 0.062 1.716
34 0.725 0.926 0.057 1.708
35 0.723 0.924 0.060 1.708
36 0.710 0.929 0.152 1.790
37 0.704 0.917 0.165 1.787
38 0.724 0.922 0.056 1.702
39 0.706 0.918 0.148 1.772
40 0.724 0.921 0.056 1.701
41 0.706 0.916 0.148 1.770
42 0.627 0.954 0.484 2.065
43 1.236 2.975 0.005 4.217
44 1.247 2.935 0.009 4.191
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.247 2.936 0.009 4.192
48 1.240 2.972 0.010 4.222
49 1.247 2.932 0.009 4.188
50 1.247 2.932 0.009 4.188
51 1.244 2.944 0.010 4.199
52 1.247 2.937 0.009 4.193
53 1.247 2.932 0.009 4.188
54 1.247 2.932 0.009 4.188
55 1.247 2.933 0.009 4.190
56 1.235 2.977 0.005 4.217
57 1.247 2.932 0.009 4.188
58 1.247 2.932 0.009 4.188
59 0.137 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.137 0.006 0.000 0.143
63 0.155 0.007 0.000 0.162
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.147 0.006 0.000 0.154
67 0.137 0.006 0.000 0.143
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.136 0.006 0.000 0.142
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.133 0.004 0.000 0.137
74 0.957 2.240 0.007 3.204
75 1.472 3.755 0.005 5.232
76 1.474 3.757 0.006 5.237
77 1.474 3.751 0.006 5.230
78 1.471 3.757 0.005 5.233
79 1.504 3.560 0.005 5.069
80 1.506 3.548 0.005 5.058
--------------------------------------------------
tot 61.81 110.45 5.03 177.29
total amount of memory used by VASP MPI-rank0 810227. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9212. 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): 852.154
User time (sec): 850.127
System time (sec): 2.028
Elapsed time (sec): 852.644
Maximum memory used (kb): 1597348.
Average memory used (kb): N/A
Minor page faults: 196324
Major page faults: 0
Voluntary context switches: 10824