iterations/neb0_image02_iter2_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 08:09:20
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.848 0.307 0.063- 13 2.36 3 2.38 24 2.38 19 2.38
2 0.848 0.385 0.445- 12 2.36 4 2.36 25 2.36 18 2.37
3 0.098 0.307 0.193- 4 2.36 1 2.38 22 2.38 10 2.38
4 0.098 0.383 0.318- 9 2.34 2 2.36 3 2.36 23 2.36
5 0.855 0.541 0.435- 51 1.65 6 2.36 27 2.36 18 2.39
6 0.103 0.537 0.308- 44 1.68 5 2.36 9 2.36 26 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 2.37 12 2.39
9 0.099 0.458 0.193- 4 2.34 6 2.36 28 2.36 7 2.36
10 0.094 0.228 0.314- 46 1.69 8 2.36 29 2.36 3 2.38
11 0.351 0.657 0.519- 76 1.55 78 1.63 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 0.308 0.693- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.099 0.386 0.812- 33 2.36 13 2.36 14 2.36 20 2.38
16 0.850 0.537 0.950- 55 1.68 7 2.36 17 2.36 37 2.37
17 0.099 0.541 0.822- 48 1.63 16 2.36 36 2.37 20 2.39
18 0.850 0.464 0.563- 2 2.37 20 2.37 40 2.38 5 2.39
19 0.844 0.228 0.943- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.099 0.464 0.693- 18 2.37 15 2.38 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 0.349 0.385 0.444- 32 2.35 25 2.36 4 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 0.599 0.383 0.318- 30 2.34 2 2.36 23 2.36 24 2.36
26 0.355 0.539 0.434- 43 1.64 27 2.36 6 2.36 38 2.38
27 0.605 0.538 0.308- 52 1.68 26 2.36 5 2.36 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 2.37 32 2.39
30 0.600 0.458 0.194- 25 2.34 7 2.36 27 2.36 28 2.36
31 0.594 0.228 0.314- 54 1.69 8 2.37 29 2.37 24 2.38
32 0.348 0.307 0.564- 23 2.35 34 2.37 14 2.37 29 2.39
33 0.349 0.383 0.939- 28 2.34 15 2.36 22 2.36 35 2.36
34 0.598 0.308 0.693- 35 2.36 32 2.37 12 2.37 41 2.39
35 0.599 0.385 0.813- 13 2.36 34 2.36 33 2.36 40 2.37
36 0.348 0.537 0.951- 47 1.68 28 2.35 37 2.36 17 2.37
37 0.598 0.539 0.823- 56 1.65 36 2.36 16 2.37 40 2.38
38 0.349 0.463 0.563- 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 0.692- 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 0.602 0.659 0.741- 77 1.60 75 1.61 56 1.63 74 1.69
43 0.355 0.592 0.520- 11 1.63 26 1.64
44 0.112 0.590 0.212- 59 1.01 6 1.68
45 0.333 0.178 0.541- 68 1.01 29 1.69
46 0.083 0.177 0.216- 61 1.00 10 1.69
47 0.361 0.589 0.046- 62 1.01 36 1.68
48 0.107 0.597 0.748- 63 0.88 17 1.63
49 0.333 0.177 0.041- 71 1.00 39 1.69
50 0.084 0.178 0.715- 65 1.01 21 1.69
51 0.847 0.595 0.520- 66 0.98 5 1.65
52 0.615 0.589 0.210- 67 1.01 27 1.68
53 0.833 0.178 0.542- 60 1.01 8 1.69
54 0.584 0.177 0.216- 69 1.00 31 1.69
55 0.862 0.589 0.044- 70 1.01 16 1.68
56 0.592 0.594 0.743- 42 1.63 37 1.65
57 0.834 0.177 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 0.152- 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 0.031 0.622 0.734- 48 0.88
64 0.932 0.173 0.101- 57 1.00
65 0.183 0.175 0.655- 50 1.01
66 0.941 0.621 0.521- 51 0.98
67 0.513 0.593 0.151- 52 1.01
68 0.433 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 0.456 0.731 0.641- 74 1.17
74 0.469 0.685 0.633- 73 1.17 42 1.69 11 1.69
75 0.805 0.673 0.721- 42 1.61
76 0.375 0.681 0.389- 11 1.55
77 0.559 0.681 0.875- 42 1.60
78 0.146 0.669 0.544- 11 1.63
79 0.425 0.793 0.666- 80 1.69
80 0.572 0.779 0.555- 79 1.69
LATTYP: Found a simple orthorhombic cell.
ALAT = 7.6631000000
B/A-ratio = 1.4142135689
C/A-ratio = 3.3049549138
Lattice vectors:
A1 = ( -7.6631000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 10.8372600000)
A3 = ( 0.0000000000, 25.3262000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2103.2651
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
position of ions in fractional coordinates (direct lattice)
0.848006070 0.306834550 0.063288000
0.848362530 0.385069550 0.444592730
0.097832400 0.306818160 0.193129870
0.098250320 0.382988150 0.318045700
0.854502580 0.541035700 0.435483060
0.103304530 0.537174750 0.308001270
0.848859070 0.458037770 0.065398860
0.844331620 0.228987730 0.442020580
0.099040220 0.458181650 0.192923470
0.094341620 0.228344760 0.314197360
0.350791460 0.656777150 0.518914260
0.847930980 0.307441540 0.564284320
0.849152300 0.383236830 0.938932090
0.097931780 0.307668800 0.693341030
0.099122800 0.385691190 0.812191090
0.850253320 0.536715300 0.949528470
0.098913040 0.540858620 0.821749420
0.849947670 0.463954550 0.562585260
0.844328170 0.228247870 0.942774850
0.099092920 0.464295180 0.692592780
0.094332880 0.229065180 0.815050230
0.347786890 0.306796510 0.063322050
0.348684400 0.384745460 0.444214210
0.597945610 0.306760130 0.192907970
0.598761810 0.382957060 0.317740670
0.354598650 0.539052070 0.433711040
0.605377210 0.537810820 0.308127970
0.349355830 0.457927030 0.066038040
0.344456840 0.228853530 0.441983550
0.599815240 0.458417680 0.193503280
0.594419430 0.228264430 0.313956050
0.347935850 0.307257400 0.564312410
0.348804210 0.383223450 0.939141370
0.597934360 0.307552890 0.693300690
0.599006330 0.385394400 0.812521590
0.348384310 0.536574440 0.950637420
0.597601540 0.539261750 0.823462890
0.349455910 0.463198460 0.563237860
0.344233550 0.228226590 0.942844830
0.599841660 0.463730530 0.692297740
0.594252330 0.229009020 0.815107080
0.602441500 0.658799010 0.740718210
0.355185110 0.592263420 0.520269700
0.111824240 0.589518920 0.212248310
0.333434180 0.177673410 0.541450790
0.083318830 0.176690780 0.216055970
0.360850270 0.588717920 0.046036910
0.107409390 0.596977200 0.748305830
0.333309160 0.176615840 0.041103990
0.083525460 0.178142420 0.714853300
0.846649820 0.595106260 0.519572930
0.614543660 0.588896350 0.209530260
0.833430700 0.177892620 0.541718580
0.583552940 0.176590430 0.215869570
0.862008760 0.589219120 0.044212690
0.592016850 0.594404650 0.742870340
0.833548960 0.176647860 0.041075620
0.583414060 0.178082220 0.714948780
0.011946570 0.593265880 0.152108050
0.932695610 0.174626130 0.601919740
0.182288360 0.173182870 0.155872540
0.261388720 0.593292800 0.106340270
0.031383380 0.622293270 0.734371980
0.932394490 0.173273230 0.101436820
0.182872850 0.174731810 0.654783850
0.941124730 0.620899880 0.521368230
0.512862610 0.593181440 0.151060200
0.432570890 0.174397200 0.601717160
0.682427220 0.173150250 0.155563610
0.762183050 0.593204380 0.104907190
0.432344400 0.173155780 0.101263910
0.682728510 0.174760930 0.654808800
0.456376800 0.730913400 0.641498070
0.468830280 0.685079910 0.633253930
0.805448560 0.673173210 0.721231340
0.375381080 0.680582460 0.388718510
0.559238070 0.680900130 0.875177680
0.145526110 0.669478030 0.543672640
0.424756190 0.792950330 0.666377040
0.571530080 0.779263890 0.554564580
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)
0.84800607 0.30683455 0.06328800
0.84836253 0.38506955 0.44459273
0.09783240 0.30681816 0.19312987
0.09825032 0.38298815 0.31804570
0.85450258 0.54103570 0.43548306
0.10330453 0.53717475 0.30800127
0.84885907 0.45803777 0.06539886
0.84433162 0.22898773 0.44202058
0.09904022 0.45818165 0.19292347
0.09434162 0.22834476 0.31419736
0.35079146 0.65677715 0.51891426
0.84793098 0.30744154 0.56428432
0.84915230 0.38323683 0.93893209
0.09793178 0.30766880 0.69334103
0.09912280 0.38569119 0.81219109
0.85025332 0.53671530 0.94952847
0.09891304 0.54085862 0.82174942
0.84994767 0.46395455 0.56258526
0.84432817 0.22824787 0.94277485
0.09909292 0.46429518 0.69259278
0.09433288 0.22906518 0.81505023
0.34778689 0.30679651 0.06332205
0.34868440 0.38474546 0.44421421
0.59794561 0.30676013 0.19290797
0.59876181 0.38295706 0.31774067
0.35459865 0.53905207 0.43371104
0.60537721 0.53781082 0.30812797
0.34935583 0.45792703 0.06603804
0.34445684 0.22885353 0.44198355
0.59981524 0.45841768 0.19350328
0.59441943 0.22826443 0.31395605
0.34793585 0.30725740 0.56431241
0.34880421 0.38322345 0.93914137
0.59793436 0.30755289 0.69330069
0.59900633 0.38539440 0.81252159
0.34838431 0.53657444 0.95063742
0.59760154 0.53926175 0.82346289
0.34945591 0.46319846 0.56323786
0.34423355 0.22822659 0.94284483
0.59984166 0.46373053 0.69229774
0.59425233 0.22900902 0.81510708
0.60244150 0.65879901 0.74071821
0.35518511 0.59226342 0.52026970
0.11182424 0.58951892 0.21224831
0.33343418 0.17767341 0.54145079
0.08331883 0.17669078 0.21605597
0.36085027 0.58871792 0.04603691
0.10740939 0.59697720 0.74830583
0.33330916 0.17661584 0.04110399
0.08352546 0.17814242 0.71485330
0.84664982 0.59510626 0.51957293
0.61454366 0.58889635 0.20953026
0.83343070 0.17789262 0.54171858
0.58355294 0.17659043 0.21586957
0.86200876 0.58921912 0.04421269
0.59201685 0.59440465 0.74287034
0.83354896 0.17664786 0.04107562
0.58341406 0.17808222 0.71494878
0.01194657 0.59326588 0.15210805
0.93269561 0.17462613 0.60191974
0.18228836 0.17318287 0.15587254
0.26138872 0.59329280 0.10634027
0.03138338 0.62229327 0.73437198
0.93239449 0.17327323 0.10143682
0.18287285 0.17473181 0.65478385
0.94112473 0.62089988 0.52136823
0.51286261 0.59318144 0.15106020
0.43257089 0.17439720 0.60171716
0.68242722 0.17315025 0.15556361
0.76218305 0.59320438 0.10490719
0.43234440 0.17315578 0.10126391
0.68272851 0.17476093 0.65480880
0.45637680 0.73091340 0.64149807
0.46883028 0.68507991 0.63325393
0.80544856 0.67317321 0.72123134
0.37538108 0.68058246 0.38871851
0.55923807 0.68090013 0.87517768
0.14552611 0.66947803 0.54367264
0.42475619 0.79295033 0.66637704
0.57153008 0.77926389 0.55456458
position of ions in cartesian coordinates (Angst):
6.49835532 7.77095318 0.68586851
6.50108690 9.75234844 4.81816701
0.74969946 7.77053808 2.09299861
0.75290203 9.69963448 3.44674394
6.54813872 13.70237835 4.71944315
0.79163294 13.60459515 3.33788984
6.50489194 11.60035617 0.70874445
6.47019764 5.79938905 4.79029195
0.75895511 11.60400010 2.09076180
0.72294927 5.78310506 3.40503848
2.68815004 16.63366946 5.62360875
6.49777989 7.78632593 6.11529589
6.50713899 9.70593260 10.17545118
0.75046102 7.79208156 7.51391701
0.75958793 9.76809222 8.80192601
6.51557622 13.59295903 10.29028691
0.75798052 13.69789358 8.90551212
6.51323399 11.75020572 6.09688273
6.47017120 5.78065121 10.21709617
0.75935896 11.75883259 7.50580803
0.72288229 5.80135056 8.83291126
2.66512572 7.76998977 0.68623752
2.67200343 9.74414047 4.81406489
4.58211700 7.76906840 2.09059383
4.58837163 9.69884709 3.44343825
2.71732491 13.65214054 4.70023931
4.63906610 13.62070439 3.33926292
2.67714866 11.59755155 0.71567141
2.63960721 5.79599027 4.78989065
4.59644417 11.60997785 2.09704536
4.55509553 5.78107061 3.40242334
2.66626721 7.78166236 6.11560031
2.67292154 9.70559374 10.17771920
4.58203079 7.78914600 7.51347984
4.59024541 9.76057565 8.80550773
2.66970381 13.58939158 10.30230489
4.57948036 13.65745093 8.92408144
2.67791558 11.73105684 6.10395513
2.63789612 5.78011226 10.21785456
4.59664662 11.74453215 7.50261061
4.55381503 5.79992824 8.83352735
4.61656946 16.68487549 8.02735583
2.72181902 14.99978183 5.63829801
0.85692033 14.93027407 2.30019012
2.55513946 4.49979232 5.86784299
0.63848053 4.47490603 2.34145472
2.76523170 14.90998779 0.49891396
0.82308890 15.11916396 8.10958484
2.55418142 4.47300809 0.44545463
0.64006395 4.51167056 7.74705107
6.48796224 15.07178016 5.63074693
4.70930952 14.91450674 2.27073391
6.38666280 4.50534407 5.87074510
4.47182453 4.47236455 2.33943466
6.60565933 14.92268128 0.47914442
4.53668432 15.05401105 8.05067902
6.38756904 4.47381903 0.44514717
4.47076028 4.51014592 7.74808582
0.09154776 15.02517033 1.64843449
7.14733973 4.42261629 6.52316072
1.39689393 4.38606400 1.68923124
2.00304790 15.02585211 1.15243715
0.24049398 15.76032381 7.95858008
7.14503222 4.38835248 1.09929719
1.40137294 4.42529277 7.09606283
7.21193292 15.72503454 5.65020306
3.93011747 15.02303179 1.63707866
3.31483399 4.41681837 6.52096531
5.22950803 4.38523786 1.68588329
5.84068493 15.02361277 1.13690649
3.31309837 4.38537792 1.09742332
5.23181684 4.42603027 7.09633322
3.49726106 18.51125895 6.95208137
3.59269332 17.35047082 6.86273749
6.17223286 17.04891935 7.81617155
2.87658275 17.23656750 4.21264356
4.28549725 17.24461287 9.48452806
1.11518113 16.95533448 5.89192175
3.25494916 20.08241865 7.22170124
4.37969216 19.73579313 6.00996054
--------------------------------------------------------------------------------------------------------
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 810223. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9208. 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 2356
Maximum index for augmentation-charges 4216 (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) : 0.2092957E+04 (-0.1161092E+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 = 22034.46324900
-Hartree energ DENC = -36210.93026268
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.95363795
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00657232
eigenvalues EBANDS = -540.62341265
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2092.95713683 eV
energy without entropy = 2092.95056451 energy(sigma->0) = 2092.95494606
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.2232348E+04 (-0.2142104E+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 = 22034.46324900
-Hartree energ DENC = -36210.93026268
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.95363795
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00516516
eigenvalues EBANDS = -2772.97043522
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.39129291 eV
energy without entropy = -139.39645806 energy(sigma->0) = -139.39301463
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.3229065E+03 (-0.3179143E+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 = 22034.46324900
-Hartree energ DENC = -36210.93026268
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.95363795
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02698545
eigenvalues EBANDS = -3095.84479427
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -462.29780257 eV
energy without entropy = -462.27081711 energy(sigma->0) = -462.28880742
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.1351338E+02 (-0.1345897E+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 = 22034.46324900
-Hartree energ DENC = -36210.93026268
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.95363795
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03085829
eigenvalues EBANDS = -3109.35430098
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.81118211 eV
energy without entropy = -475.78032382 energy(sigma->0) = -475.80089601
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2104
total energy-change (2. order) :-0.4407223E+00 (-0.4404144E+00)
number of electron 325.9999829 magnetization
augmentation part 12.3761270 magnetization
Broyden mixing:
rms(total) = 0.43522E+01 rms(broyden)= 0.43491E+01
rms(prec ) = 0.45546E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22034.46324900
-Hartree energ DENC = -36210.93026268
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.95363795
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03080038
eigenvalues EBANDS = -3109.79508117
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -476.25190439 eV
energy without entropy = -476.22110401 energy(sigma->0) = -476.24163760
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) : 0.2229653E+02 (-0.1492415E+02)
number of electron 325.9999805 magnetization
augmentation part 7.9155976 magnetization
Broyden mixing:
rms(total) = 0.40945E+01 rms(broyden)= 0.40926E+01
rms(prec ) = 0.44953E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5450
0.5450
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22034.46324900
-Hartree energ DENC = -36600.14936714
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.27765337
PAW double counting = 20007.62057139 -19339.27794968
entropy T*S EENTRO = 0.01723180
eigenvalues EBANDS = -2718.78864214
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -453.95537919 eV
energy without entropy = -453.97261099 energy(sigma->0) = -453.96112312
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) : 0.1276200E+01 (-0.4188851E+01)
number of electron 325.9999866 magnetization
augmentation part 9.6562790 magnetization
Broyden mixing:
rms(total) = 0.22044E+01 rms(broyden)= 0.22018E+01
rms(prec ) = 0.23437E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7638
1.1642 0.3634
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22034.46324900
-Hartree energ DENC = -36640.98532308
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.74299169
PAW double counting = 23666.57553392 -22996.23619726
entropy T*S EENTRO = -0.02258540
eigenvalues EBANDS = -2677.09872233
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -452.67917926 eV
energy without entropy = -452.65659386 energy(sigma->0) = -452.67165079
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) : 0.6889313E+01 (-0.9119506E+00)
number of electron 325.9999859 magnetization
augmentation part 9.7087890 magnetization
Broyden mixing:
rms(total) = 0.13577E+01 rms(broyden)= 0.13576E+01
rms(prec ) = 0.14981E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1271
0.4077 0.9478 2.0257
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22034.46324900
-Hartree energ DENC = -36689.11676511
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.65021580
PAW double counting = 29209.68833051 -28540.35836389
entropy T*S EENTRO = -0.01701817
eigenvalues EBANDS = -2625.98138838
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.78986602 eV
energy without entropy = -445.77284785 energy(sigma->0) = -445.78419330
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2072
total energy-change (2. order) :-0.1266940E+01 (-0.1840073E+01)
number of electron 325.9999796 magnetization
augmentation part 8.7203383 magnetization
Broyden mixing:
rms(total) = 0.13538E+01 rms(broyden)= 0.13445E+01
rms(prec ) = 0.14379E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9068
1.9924 0.9724 0.3734 0.2890
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22034.46324900
-Hartree energ DENC = -36716.49847776
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.29462496
PAW double counting = 35203.41944015 -34535.42922025
entropy T*S EENTRO = -0.03522603
eigenvalues EBANDS = -2605.15307060
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.05680633 eV
energy without entropy = -447.02158029 energy(sigma->0) = -447.04506431
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) : 0.1028477E+01 (-0.3395844E+00)
number of electron 325.9999806 magnetization
augmentation part 8.8346844 magnetization
Broyden mixing:
rms(total) = 0.11129E+01 rms(broyden)= 0.11120E+01
rms(prec ) = 0.11689E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8408
1.9683 0.9591 0.4103 0.4331 0.4331
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22034.46324900
-Hartree energ DENC = -36717.33169907
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.13496442
PAW double counting = 35206.74461499 -34538.41738855
entropy T*S EENTRO = 0.02537145
eigenvalues EBANDS = -2603.52931580
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.02832936 eV
energy without entropy = -446.05370081 energy(sigma->0) = -446.03678651
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) : 0.4415673E+00 (-0.2502659E-01)
number of electron 325.9999805 magnetization
augmentation part 8.8650738 magnetization
Broyden mixing:
rms(total) = 0.10060E+01 rms(broyden)= 0.10059E+01
rms(prec ) = 0.10623E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9194
1.8632 0.9572 0.9572 0.9215 0.4086 0.4086
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22034.46324900
-Hartree energ DENC = -36715.18857664
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.08716726
PAW double counting = 35005.15265202 -34336.63147757
entropy T*S EENTRO = 0.02693420
eigenvalues EBANDS = -2605.37858452
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.58676205 eV
energy without entropy = -445.61369625 energy(sigma->0) = -445.59574012
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2064
total energy-change (2. order) : 0.1241232E+01 (-0.1183056E+00)
number of electron 325.9999808 magnetization
augmentation part 8.9236301 magnetization
Broyden mixing:
rms(total) = 0.66950E+00 rms(broyden)= 0.66941E+00
rms(prec ) = 0.72012E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1011
2.1443 1.5259 1.5259 1.0216 0.4292 0.5306 0.5306
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22034.46324900
-Hartree energ DENC = -36713.63139360
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.78880008
PAW double counting = 34258.62697682 -33589.58725347
entropy T*S EENTRO = 0.00355225
eigenvalues EBANDS = -2605.89133512
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.34552982 eV
energy without entropy = -444.34908207 energy(sigma->0) = -444.34671391
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.1821059E+00 (-0.9946214E+00)
number of electron 325.9999861 magnetization
augmentation part 9.6997916 magnetization
Broyden mixing:
rms(total) = 0.13712E+01 rms(broyden)= 0.13617E+01
rms(prec ) = 0.14780E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9546
2.2260 1.2742 0.9542 0.9542 0.9447 0.4082 0.4375 0.4375
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22034.46324900
-Hartree energ DENC = -36723.41242786
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.08264982
PAW double counting = 34114.78195086 -33445.24716643
entropy T*S EENTRO = -0.00120242
eigenvalues EBANDS = -2597.07656294
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.52763577 eV
energy without entropy = -444.52643334 energy(sigma->0) = -444.52723496
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) : 0.8983708E+00 (-0.6418337E-01)
number of electron 325.9999810 magnetization
augmentation part 9.0019840 magnetization
Broyden mixing:
rms(total) = 0.37145E+00 rms(broyden)= 0.34748E+00
rms(prec ) = 0.40219E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9610
2.4078 1.0615 1.0615 1.0470 1.0470 0.8625 0.4237 0.4237 0.3140
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22034.46324900
-Hartree energ DENC = -36718.98773965
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.51078686
PAW double counting = 34554.09579988 -33884.67769684
entropy T*S EENTRO = 0.01270659
eigenvalues EBANDS = -2600.92824504
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.62926498 eV
energy without entropy = -443.64197157 energy(sigma->0) = -443.63350051
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.1583037E+00 (-0.1865423E-01)
number of electron 325.9999809 magnetization
augmentation part 8.9869323 magnetization
Broyden mixing:
rms(total) = 0.38357E+00 rms(broyden)= 0.38268E+00
rms(prec ) = 0.43599E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9773
2.3624 1.0954 1.0954 1.1833 1.1833 0.8299 0.8299 0.4131 0.4131 0.3669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22034.46324900
-Hartree energ DENC = -36722.45522491
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.54299262
PAW double counting = 34877.71580884 -34208.34256857
entropy T*S EENTRO = 0.01471193
eigenvalues EBANDS = -2597.60841176
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.78756864 eV
energy without entropy = -443.80228057 energy(sigma->0) = -443.79247262
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) : 0.1558094E+00 (-0.2216626E-01)
number of electron 325.9999820 magnetization
augmentation part 9.1453338 magnetization
Broyden mixing:
rms(total) = 0.90732E-01 rms(broyden)= 0.86476E-01
rms(prec ) = 0.10086E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9383
2.3474 1.1484 1.1484 1.2292 1.2292 0.7970 0.7970 0.4274 0.4274 0.4068
0.3634
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22034.46324900
-Hartree energ DENC = -36726.90639716
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.49263957
PAW double counting = 34899.91583332 -34230.48581972
entropy T*S EENTRO = -0.02114207
eigenvalues EBANDS = -2592.97199642
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.63175927 eV
energy without entropy = -443.61061720 energy(sigma->0) = -443.62471192
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.2219276E-01 (-0.1839584E-02)
number of electron 325.9999821 magnetization
augmentation part 9.1660359 magnetization
Broyden mixing:
rms(total) = 0.68571E-01 rms(broyden)= 0.68148E-01
rms(prec ) = 0.78510E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9993
2.4005 1.4207 1.4207 1.1951 1.1951 0.8615 0.8615 0.7240 0.7240 0.4113
0.4113 0.3656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22034.46324900
-Hartree energ DENC = -36728.30387992
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.50076336
PAW double counting = 34913.40044066 -34243.96967679
entropy T*S EENTRO = -0.01988181
eigenvalues EBANDS = -2591.60684074
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.65395204 eV
energy without entropy = -443.63407023 energy(sigma->0) = -443.64732477
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) : 0.1854635E-02 (-0.1014599E-02)
number of electron 325.9999824 magnetization
augmentation part 9.1899938 magnetization
Broyden mixing:
rms(total) = 0.46080E-01 rms(broyden)= 0.45067E-01
rms(prec ) = 0.46627E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0518
2.3290 1.8761 1.4328 1.4328 1.0763 1.0763 0.9604 0.9604 0.6717 0.6717
0.4090 0.4090 0.3675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22034.46324900
-Hartree energ DENC = -36733.44487143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.63072804
PAW double counting = 35055.58250313 -34386.18087749
entropy T*S EENTRO = -0.02768329
eigenvalues EBANDS = -2586.55701956
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.65209740 eV
energy without entropy = -443.62441411 energy(sigma->0) = -443.64286964
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.9485191E-02 (-0.7869223E-03)
number of electron 325.9999827 magnetization
augmentation part 9.2266206 magnetization
Broyden mixing:
rms(total) = 0.10112E+00 rms(broyden)= 0.10041E+00
rms(prec ) = 0.11206E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0728
2.4272 2.4272 1.3403 1.3403 0.9994 0.9994 1.0384 1.0384 0.8318 0.6945
0.6945 0.4110 0.4110 0.3659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22034.46324900
-Hartree energ DENC = -36738.53337018
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.69721510
PAW double counting = 35176.71833820 -34507.32265145
entropy T*S EENTRO = -0.04218257
eigenvalues EBANDS = -2581.52405490
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.66158259 eV
energy without entropy = -443.61940002 energy(sigma->0) = -443.64752173
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) : 0.6969645E-02 (-0.3894466E-03)
number of electron 325.9999824 magnetization
augmentation part 9.1958132 magnetization
Broyden mixing:
rms(total) = 0.24062E-01 rms(broyden)= 0.23270E-01
rms(prec ) = 0.26366E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0362
2.3886 2.3886 1.3095 1.3095 1.1573 1.1573 0.9597 0.9597 0.7048 0.7048
0.6584 0.6584 0.4103 0.4103 0.3665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22034.46324900
-Hartree energ DENC = -36738.74947450
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.69712885
PAW double counting = 35151.21122853 -34481.81353841
entropy T*S EENTRO = -0.02966041
eigenvalues EBANDS = -2581.31542022
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.65461295 eV
energy without entropy = -443.62495254 energy(sigma->0) = -443.64472614
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.4304704E-02 (-0.7699046E-04)
number of electron 325.9999825 magnetization
augmentation part 9.2052233 magnetization
Broyden mixing:
rms(total) = 0.40148E-01 rms(broyden)= 0.40134E-01
rms(prec ) = 0.45637E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1150
2.6718 2.6718 1.6664 1.6664 0.8991 0.8991 0.9851 0.9851 1.0055 0.8572
0.8572 0.7443 0.7443 0.4107 0.4107 0.3661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22034.46324900
-Hartree energ DENC = -36739.42767794
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.71021316
PAW double counting = 35149.26261963 -34479.86795463
entropy T*S EENTRO = -0.03318700
eigenvalues EBANDS = -2580.64805408
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.65891765 eV
energy without entropy = -443.62573065 energy(sigma->0) = -443.64785532
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 2168
total energy-change (2. order) : 0.1176324E-03 (-0.6283722E-04)
number of electron 325.9999824 magnetization
augmentation part 9.1950199 magnetization
Broyden mixing:
rms(total) = 0.20045E-01 rms(broyden)= 0.19936E-01
rms(prec ) = 0.22768E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1293
2.7168 2.7168 1.8639 1.8639 1.0935 1.0935 0.9480 0.9480 0.9094 0.7656
0.7656 0.8361 0.8361 0.6526 0.4107 0.4107 0.3661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22034.46324900
-Hartree energ DENC = -36740.58495943
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.73655133
PAW double counting = 35111.59898277 -34442.20036834
entropy T*S EENTRO = -0.03005468
eigenvalues EBANDS = -2579.52407487
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.65880002 eV
energy without entropy = -443.62874534 energy(sigma->0) = -443.64878179
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.1186056E-02 (-0.5084151E-04)
number of electron 325.9999824 magnetization
augmentation part 9.1899621 magnetization
Broyden mixing:
rms(total) = 0.12813E-01 rms(broyden)= 0.12743E-01
rms(prec ) = 0.14359E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1126
2.9944 2.5747 1.8783 1.8783 1.1233 1.1233 0.9334 0.9334 0.9288 0.7773
0.7773 0.8071 0.8071 0.3661 0.4107 0.4107 0.6509 0.6509
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22034.46324900
-Hartree energ DENC = -36740.92998552
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.74471710
PAW double counting = 35100.05914879 -34430.65918818
entropy T*S EENTRO = -0.02884645
eigenvalues EBANDS = -2579.19095503
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.65998607 eV
energy without entropy = -443.63113963 energy(sigma->0) = -443.65037059
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) :-0.5909575E-03 (-0.1359587E-04)
number of electron 325.9999824 magnetization
augmentation part 9.1873273 magnetization
Broyden mixing:
rms(total) = 0.71914E-02 rms(broyden)= 0.71491E-02
rms(prec ) = 0.82103E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1397
3.0906 2.5941 1.9137 1.9137 1.1629 1.1629 0.9224 0.9224 1.0328 0.9186
0.9186 0.8706 0.8706 0.7586 0.7586 0.6555 0.4107 0.4107 0.3661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22034.46324900
-Hartree energ DENC = -36741.03378169
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.74153485
PAW double counting = 35099.29605614 -34429.89621523
entropy T*S EENTRO = -0.02806130
eigenvalues EBANDS = -2579.08523302
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.66057703 eV
energy without entropy = -443.63251574 energy(sigma->0) = -443.65122327
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.6929528E-03 (-0.1209807E-04)
number of electron 325.9999823 magnetization
augmentation part 9.1849816 magnetization
Broyden mixing:
rms(total) = 0.22135E-02 rms(broyden)= 0.19866E-02
rms(prec ) = 0.23810E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1523
3.1405 2.5338 1.8915 1.8915 1.3950 1.3950 1.0928 1.0928 0.9225 0.9225
1.0622 0.7947 0.7947 0.7330 0.7330 0.7317 0.7317 0.4107 0.4107 0.3661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22034.46324900
-Hartree energ DENC = -36741.35101457
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.73954006
PAW double counting = 35088.42463984 -34419.02390397
entropy T*S EENTRO = -0.02700954
eigenvalues EBANDS = -2578.76864501
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.66126998 eV
energy without entropy = -443.63426045 energy(sigma->0) = -443.65226681
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) :-0.4674009E-03 (-0.4928002E-05)
number of electron 325.9999823 magnetization
augmentation part 9.1823066 magnetization
Broyden mixing:
rms(total) = 0.76546E-02 rms(broyden)= 0.76061E-02
rms(prec ) = 0.83950E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2215
3.7672 2.4687 2.4687 1.9094 1.9094 1.1435 1.1435 0.9333 0.9333 1.1538
1.1538 0.8452 0.8452 0.3661 0.4107 0.4107 0.7571 0.7571 0.8060 0.8060
0.6620
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22034.46324900
-Hartree energ DENC = -36741.57521075
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.73870893
PAW double counting = 35085.93901705 -34416.53819207
entropy T*S EENTRO = -0.02609479
eigenvalues EBANDS = -2578.54508897
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.66173739 eV
energy without entropy = -443.63564259 energy(sigma->0) = -443.65303912
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) :-0.3649971E-03 (-0.5478143E-05)
number of electron 325.9999823 magnetization
augmentation part 9.1858361 magnetization
Broyden mixing:
rms(total) = 0.16031E-02 rms(broyden)= 0.14519E-02
rms(prec ) = 0.17603E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2337
3.9429 2.6723 2.6723 1.9490 1.9490 1.1941 1.1941 0.9299 0.9299 1.0885
1.0885 0.3661 0.4107 0.4107 0.8065 0.8065 0.9185 0.7548 0.7548 0.8140
0.8140 0.6748
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22034.46324900
-Hartree energ DENC = -36742.10885551
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.74212463
PAW double counting = 35084.57146491 -34415.16979549
entropy T*S EENTRO = -0.02729491
eigenvalues EBANDS = -2578.01486923
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.66210238 eV
energy without entropy = -443.63480748 energy(sigma->0) = -443.65300408
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1384
total energy-change (2. order) :-0.1172588E-03 (-0.2181740E-05)
number of electron 325.9999823 magnetization
augmentation part 9.1856470 magnetization
Broyden mixing:
rms(total) = 0.10207E-02 rms(broyden)= 0.10187E-02
rms(prec ) = 0.11943E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2665
4.1570 3.1370 2.5508 1.9820 1.9820 1.4300 1.4300 1.0826 1.0826 0.9312
0.9312 0.8214 0.8214 0.3661 0.4107 0.4107 0.9293 0.9293 0.7550 0.7550
0.7883 0.7883 0.6564
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22034.46324900
-Hartree energ DENC = -36742.19651081
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.74091564
PAW double counting = 35084.59052254 -34415.18829738
entropy T*S EENTRO = -0.02714180
eigenvalues EBANDS = -2577.92683104
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.66221964 eV
energy without entropy = -443.63507784 energy(sigma->0) = -443.65317238
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1296
total energy-change (2. order) :-0.7468438E-04 (-0.1141001E-05)
number of electron 325.9999823 magnetization
augmentation part 9.1859691 magnetization
Broyden mixing:
rms(total) = 0.12003E-02 rms(broyden)= 0.11986E-02
rms(prec ) = 0.13854E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3012
4.8257 2.7091 2.7091 2.0310 2.0310 1.6639 1.6639 1.1283 1.1283 0.9325
0.9325 0.9703 0.9703 0.8265 0.8265 0.3661 0.4107 0.4107 0.9492 0.7636
0.7636 0.7768 0.7768 0.6620
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22034.46324900
-Hartree energ DENC = -36742.30789584
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.74044018
PAW double counting = 35084.43529246 -34415.03304613
entropy T*S EENTRO = -0.02715899
eigenvalues EBANDS = -2577.81504922
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.66229433 eV
energy without entropy = -443.63513534 energy(sigma->0) = -443.65324133
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1208
total energy-change (2. order) :-0.5126061E-04 (-0.1297054E-05)
number of electron 325.9999823 magnetization
augmentation part 9.1865502 magnetization
Broyden mixing:
rms(total) = 0.23277E-02 rms(broyden)= 0.23249E-02
rms(prec ) = 0.25866E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3295
5.4305 2.7383 2.7383 2.2786 1.9142 1.9142 1.3353 1.3353 1.0986 1.0986
0.9324 0.9324 1.0426 1.0426 0.8226 0.8226 0.3661 0.4107 0.4107 0.7528
0.7528 0.7975 0.7975 0.8033 0.6695
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22034.46324900
-Hartree energ DENC = -36742.42871650
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.74105226
PAW double counting = 35084.07652417 -34414.67370013
entropy T*S EENTRO = -0.02728733
eigenvalues EBANDS = -2577.69534126
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.66234559 eV
energy without entropy = -443.63505826 energy(sigma->0) = -443.65324981
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1056
total energy-change (2. order) :-0.1711580E-04 (-0.2906184E-06)
number of electron 325.9999823 magnetization
augmentation part 9.1859863 magnetization
Broyden mixing:
rms(total) = 0.10950E-02 rms(broyden)= 0.10895E-02
rms(prec ) = 0.12116E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3239
5.6859 2.6483 2.6483 2.4082 1.8741 1.8741 1.4463 1.4463 1.1258 1.1258
0.9332 0.9332 1.0287 1.0287 0.8267 0.8267 0.3661 0.4107 0.4107 0.7576
0.7576 0.8189 0.8189 0.7788 0.7788 0.6632
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22034.46324900
-Hartree energ DENC = -36742.47714592
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.74160928
PAW double counting = 35085.35364862 -34415.95043947
entropy T*S EENTRO = -0.02709641
eigenvalues EBANDS = -2577.64806200
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.66236270 eV
energy without entropy = -443.63526629 energy(sigma->0) = -443.65333056
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.5704878E-05 (-0.2203806E-06)
number of electron 325.9999823 magnetization
augmentation part 9.1859863 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22034.46324900
-Hartree energ DENC = -36742.48627574
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.74193298
PAW double counting = 35085.87753095 -34416.47433739
entropy T*S EENTRO = -0.02702756
eigenvalues EBANDS = -2577.63931486
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.66236841 eV
energy without entropy = -443.63534085 energy(sigma->0) = -443.65335922
--------------------------------------------------------------------------------------------------------
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 -89.6666 2 -89.7101 3 -89.6667 4 -89.6752 5 -89.7977
6 -89.8112 7 -89.5285 8 -90.0121 9 -89.5420 10 -90.0038
11 -90.3105 12 -89.6415 13 -89.6802 14 -89.6490 15 -89.7300
16 -89.7800 17 -89.8385 18 -89.6566 19 -90.0018 20 -89.6676
21 -90.0130 22 -89.6663 23 -89.7142 24 -89.6669 25 -89.6719
26 -89.9236 27 -89.8012 28 -89.5262 29 -90.0137 30 -89.5336
31 -90.0063 32 -89.6427 33 -89.6816 34 -89.6451 35 -89.7239
36 -89.7758 37 -89.9185 38 -89.6826 39 -90.0022 40 -89.6846
41 -90.0114 42 -90.2465 43 -76.6293 44 -76.6619 45 -76.7998
46 -76.8036 47 -76.5809 48 -76.4775 49 -76.8035 50 -76.8024
51 -76.3853 52 -76.6584 53 -76.7975 54 -76.8022 55 -76.5938
56 -76.4864 57 -76.8033 58 -76.7970 59 -39.8690 60 -40.1046
61 -40.1381 62 -39.7893 63 -41.9597 64 -40.1343 65 -40.1093
66 -40.2605 67 -39.8277 68 -40.1111 69 -40.1342 70 -39.7495
71 -40.1370 72 -40.1037 73 -37.3517 74 -67.9718 75 -80.6053
76 -80.8927 77 -80.4095 78 -80.4827 79 -79.6303 80 -79.3625
E-fermi : -0.6758 XC(G=0): -5.5642 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3718 2.00000
2 -24.9581 2.00000
3 -24.4931 2.00000
4 -24.4036 2.00000
5 -23.6092 2.00000
6 -21.5409 2.00000
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11 -21.0086 2.00000
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14 -20.8906 2.00000
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18 -20.6916 2.00000
19 -20.5681 2.00000
20 -20.5301 2.00000
21 -20.5071 2.00000
22 -20.2844 2.00000
23 -15.6839 2.00000
24 -12.1923 2.00000
25 -11.5286 2.00000
26 -11.2058 2.00000
27 -11.1188 2.00000
28 -10.8558 2.00000
29 -10.7861 2.00000
30 -10.5681 2.00000
31 -10.4842 2.00000
32 -10.4213 2.00000
33 -10.2764 2.00000
34 -10.1834 2.00000
35 -10.1422 2.00000
36 -10.0729 2.00000
37 -10.0437 2.00000
38 -9.9395 2.00000
39 -9.8816 2.00000
40 -9.8669 2.00000
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48 -8.9864 2.00000
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50 -8.7138 2.00000
51 -8.6916 2.00000
52 -8.5418 2.00000
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55 -8.1895 2.00000
56 -7.9904 2.00000
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62 -7.4642 2.00000
63 -7.4384 2.00000
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66 -6.9623 2.00000
67 -6.9037 2.00000
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70 -6.7887 2.00000
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72 -6.7026 2.00000
73 -6.6516 2.00000
74 -6.6167 2.00000
75 -6.5618 2.00000
76 -6.4890 2.00000
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78 -6.2219 2.00000
79 -6.1558 2.00000
80 -6.0712 2.00000
81 -5.9779 2.00000
82 -5.8223 2.00000
83 -5.7435 2.00000
84 -5.6643 2.00000
85 -5.6063 2.00000
86 -5.5959 2.00000
87 -5.5537 2.00000
88 -5.5307 2.00000
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90 -5.4145 2.00000
91 -5.3914 2.00000
92 -5.2379 2.00000
93 -5.1905 2.00000
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95 -5.0080 2.00000
96 -4.9119 2.00000
97 -4.8749 2.00000
98 -4.8408 2.00000
99 -4.8279 2.00000
100 -4.8233 2.00000
101 -4.7654 2.00000
102 -4.6506 2.00000
103 -4.6159 2.00000
104 -4.5685 2.00000
105 -4.5344 2.00000
106 -4.5260 2.00000
107 -4.4797 2.00000
108 -4.4666 2.00000
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111 -4.3894 2.00000
112 -4.3444 2.00000
113 -4.3267 2.00000
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115 -4.2454 2.00000
116 -4.2205 2.00000
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118 -4.0431 2.00000
119 -3.9781 2.00000
120 -3.9629 2.00000
121 -3.9231 2.00000
122 -3.9126 2.00000
123 -3.8830 2.00000
124 -3.8574 2.00000
125 -3.6205 2.00000
126 -3.5923 2.00000
127 -3.5603 2.00000
128 -3.5364 2.00000
129 -3.4606 2.00000
130 -3.4321 2.00000
131 -3.3758 2.00000
132 -3.3441 2.00000
133 -3.3049 2.00000
134 -3.2898 2.00000
135 -3.2628 2.00000
136 -3.0246 2.00000
137 -2.9870 2.00000
138 -2.5375 2.00000
139 -2.4860 2.00000
140 -2.4646 2.00000
141 -2.3789 2.00000
142 -2.2850 2.00000
143 -2.1648 2.00000
144 -2.1605 2.00000
145 -2.1567 2.00000
146 -2.1497 2.00000
147 -2.1263 2.00000
148 -2.0761 2.00000
149 -2.0681 2.00000
150 -2.0470 2.00000
151 -1.9957 2.00000
152 -1.9589 2.00000
153 -1.9028 2.00000
154 -1.7933 2.00000
155 -1.7761 2.00000
156 -1.6533 2.00000
157 -1.6031 2.00000
158 -1.5675 2.00000
159 -1.4815 2.00000
160 -1.2749 2.00019
161 -1.0284 2.03176
162 -0.8005 1.86078
163 -0.6179 0.53192
164 -0.4879 -0.03533
165 0.4757 -0.00000
166 0.8039 -0.00000
167 0.8099 -0.00000
168 0.8720 -0.00000
169 0.8753 -0.00000
170 0.8786 -0.00000
171 1.0545 -0.00000
172 1.0807 -0.00000
173 1.1186 -0.00000
174 1.1628 -0.00000
175 1.2201 -0.00000
176 1.3766 -0.00000
177 1.3970 -0.00000
178 1.5412 -0.00000
179 1.7109 -0.00000
180 1.7635 -0.00000
181 1.8692 -0.00000
182 1.8764 -0.00000
183 2.2386 -0.00000
184 2.2442 -0.00000
185 2.3132 -0.00000
186 2.3962 -0.00000
187 2.4065 -0.00000
188 2.4448 -0.00000
189 2.5668 -0.00000
190 2.6075 -0.00000
191 2.6254 -0.00000
192 2.6512 -0.00000
193 2.6974 -0.00000
194 2.7120 -0.00000
195 2.7212 -0.00000
196 2.9779 -0.00000
197 2.9893 -0.00000
198 3.0573 -0.00000
199 3.1565 -0.00000
200 3.3292 -0.00000
201 3.3472 -0.00000
202 3.3573 -0.00000
203 3.3667 -0.00000
204 3.3858 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.3711 2.00000
2 -24.9574 2.00000
3 -24.4928 2.00000
4 -24.4029 2.00000
5 -23.6087 2.00000
6 -21.3837 2.00000
7 -21.3816 2.00000
8 -21.3504 2.00000
9 -21.3487 2.00000
10 -21.2742 2.00000
11 -21.2661 2.00000
12 -21.2110 2.00000
13 -20.8511 2.00000
14 -20.7325 2.00000
15 -20.6936 2.00000
16 -20.6892 2.00000
17 -20.6869 2.00000
18 -20.6492 2.00000
19 -20.6465 2.00000
20 -20.5328 2.00000
21 -20.4492 2.00000
22 -20.4351 2.00000
23 -15.6834 2.00000
24 -11.6679 2.00000
25 -11.6581 2.00000
26 -11.0860 2.00000
27 -11.0383 2.00000
28 -10.8533 2.00000
29 -10.7877 2.00000
30 -10.6714 2.00000
31 -10.6544 2.00000
32 -10.6137 2.00000
33 -10.5335 2.00000
34 -10.4245 2.00000
35 -10.3772 2.00000
36 -10.1946 2.00000
37 -10.1534 2.00000
38 -10.1367 2.00000
39 -10.1014 2.00000
40 -9.6431 2.00000
41 -9.5801 2.00000
42 -9.5639 2.00000
43 -9.4488 2.00000
44 -9.4290 2.00000
45 -9.3451 2.00000
46 -9.2829 2.00000
47 -9.2213 2.00000
48 -9.2184 2.00000
49 -9.1835 2.00000
50 -8.5541 2.00000
51 -8.5123 2.00000
52 -8.4937 2.00000
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55 -8.2184 2.00000
56 -8.1128 2.00000
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63 -7.2882 2.00000
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69 -6.7134 2.00000
70 -6.6685 2.00000
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72 -6.4863 2.00000
73 -6.4755 2.00000
74 -6.3140 2.00000
75 -6.2247 2.00000
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77 -5.9130 2.00000
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79 -5.8420 2.00000
80 -5.7861 2.00000
81 -5.7467 2.00000
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84 -5.6434 2.00000
85 -5.5374 2.00000
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88 -5.4018 2.00000
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91 -5.2439 2.00000
92 -5.2042 2.00000
93 -5.1845 2.00000
94 -5.1486 2.00000
95 -5.0913 2.00000
96 -5.0320 2.00000
97 -5.0023 2.00000
98 -4.9201 2.00000
99 -4.8573 2.00000
100 -4.8404 2.00000
101 -4.8177 2.00000
102 -4.7881 2.00000
103 -4.7401 2.00000
104 -4.7211 2.00000
105 -4.7136 2.00000
106 -4.6228 2.00000
107 -4.5616 2.00000
108 -4.5369 2.00000
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110 -4.4180 2.00000
111 -4.4008 2.00000
112 -4.3695 2.00000
113 -4.3289 2.00000
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115 -4.2636 2.00000
116 -4.1856 2.00000
117 -4.1605 2.00000
118 -4.1282 2.00000
119 -4.0577 2.00000
120 -4.0385 2.00000
121 -3.9154 2.00000
122 -3.8990 2.00000
123 -3.8913 2.00000
124 -3.8120 2.00000
125 -3.7855 2.00000
126 -3.7429 2.00000
127 -3.7254 2.00000
128 -3.6579 2.00000
129 -3.6552 2.00000
130 -3.5249 2.00000
131 -3.4993 2.00000
132 -3.4377 2.00000
133 -3.2836 2.00000
134 -3.2398 2.00000
135 -3.1864 2.00000
136 -3.1634 2.00000
137 -3.0911 2.00000
138 -3.0826 2.00000
139 -2.9330 2.00000
140 -2.9147 2.00000
141 -2.9073 2.00000
142 -2.8640 2.00000
143 -2.7412 2.00000
144 -2.6986 2.00000
145 -2.5378 2.00000
146 -2.5092 2.00000
147 -2.4615 2.00000
148 -2.1619 2.00000
149 -2.1569 2.00000
150 -2.1552 2.00000
151 -2.0590 2.00000
152 -2.0460 2.00000
153 -2.0061 2.00000
154 -1.9833 2.00000
155 -1.8702 2.00000
156 -1.8645 2.00000
157 -1.7637 2.00000
158 -1.7439 2.00000
159 -1.7063 2.00000
160 -1.6813 2.00000
161 -1.6007 2.00000
162 -1.5282 2.00000
163 -1.5054 2.00000
164 -0.6167 0.52336
165 0.5492 -0.00000
166 0.5512 -0.00000
167 1.0181 -0.00000
168 1.0203 -0.00000
169 1.7205 -0.00000
170 1.7333 -0.00000
171 1.7805 -0.00000
172 1.7906 -0.00000
173 1.8072 -0.00000
174 1.8204 -0.00000
175 1.9641 -0.00000
176 1.9685 -0.00000
177 2.1632 -0.00000
178 2.1716 -0.00000
179 2.3648 -0.00000
180 2.3803 -0.00000
181 2.4310 -0.00000
182 2.4366 -0.00000
183 2.5305 -0.00000
184 2.5446 -0.00000
185 2.5552 -0.00000
186 2.5701 -0.00000
187 2.5748 -0.00000
188 2.5837 -0.00000
189 2.7747 -0.00000
190 2.7813 -0.00000
191 2.8131 -0.00000
192 2.8198 -0.00000
193 2.9929 -0.00000
194 2.9998 -0.00000
195 3.5059 -0.00000
196 3.5107 -0.00000
197 3.5928 -0.00000
198 3.5951 -0.00000
199 3.6653 -0.00000
200 3.6706 -0.00000
201 3.6927 -0.00000
202 3.6967 -0.00000
203 3.7899 -0.00000
204 3.8065 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.3712 2.00000
2 -24.9575 2.00000
3 -24.4927 2.00000
4 -24.4034 2.00000
5 -23.6088 2.00000
6 -21.5241 2.00000
7 -21.5153 2.00000
8 -21.4409 2.00000
9 -21.2174 2.00000
10 -21.0083 2.00000
11 -21.0082 2.00000
12 -21.0054 2.00000
13 -21.0034 2.00000
14 -20.8905 2.00000
15 -20.8513 2.00000
16 -20.8089 2.00000
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18 -20.6914 2.00000
19 -20.5460 2.00000
20 -20.5274 2.00000
21 -20.5269 2.00000
22 -20.2857 2.00000
23 -15.6839 2.00000
24 -11.9410 2.00000
25 -11.9158 2.00000
26 -11.3195 2.00000
27 -11.2867 2.00000
28 -10.7367 2.00000
29 -10.6495 2.00000
30 -10.4173 2.00000
31 -10.2990 2.00000
32 -10.1682 2.00000
33 -10.1622 2.00000
34 -10.1273 2.00000
35 -10.0673 2.00000
36 -10.0255 2.00000
37 -9.9995 2.00000
38 -9.9679 2.00000
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40 -9.8882 2.00000
41 -9.8755 2.00000
42 -9.5821 2.00000
43 -9.5592 2.00000
44 -9.4954 2.00000
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49 -9.0985 2.00000
50 -8.6830 2.00000
51 -8.6321 2.00000
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soft charge-density along one line, spin component 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 27941.04240-33320.15179 27413.50688 24.01748 -46.86120 -126.53446
Hartree 32392.60712-27067.52592 31417.29348 34.24064 -46.64587 -81.62062
E(xc) -1328.29732 -1329.75629 -1327.79217 0.05524 0.02113 -0.18526
Local -64583.17941 56114.83776-63059.14184 -77.03261 97.25769 188.35022
n-local 894.39934 908.16198 909.81378 -2.54493 1.46760 0.27914
augment -25.62954 -18.07363 -25.33191 1.93766 -1.09143 4.67754
Kinetic 4564.14637 4551.07650 4510.07215 16.76749 -6.37171 13.17874
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -0.3543870 -16.8747410 -17.0229853 -2.5590231 -2.2237890 -1.8547031
in kB -0.2699569 -12.8544554 -12.9673815 -1.9493542 -1.6939872 -1.4128334
external PRESSURE = -8.6972646 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
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length of vectors
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0.259E+02 0.618E+03 0.504E+02 -.495E+02 -.639E+03 -.567E+02 0.236E+02 0.209E+02 0.624E+01 0.120E-04 0.286E-02 0.223E-03
0.261E+02 0.620E+03 -.502E+02 -.499E+02 -.641E+03 0.567E+02 0.238E+02 0.209E+02 -.651E+01 -.592E-04 0.196E-02 -.752E-03
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0.262E+02 0.621E+03 0.504E+02 -.500E+02 -.641E+03 -.568E+02 0.238E+02 0.209E+02 0.645E+01 -.369E-04 0.176E-02 0.323E-03
0.259E+02 0.616E+03 -.505E+02 -.495E+02 -.637E+03 0.566E+02 0.236E+02 0.207E+02 -.603E+01 -.218E-04 0.266E-02 0.187E-03
0.383E+02 -.334E+03 0.540E+02 -.687E+02 0.336E+03 -.364E+02 0.302E+02 -.238E+01 -.175E+02 0.829E-04 -.694E-02 -.194E-02
-.456E+02 -.441E+03 -.227E+02 0.681E+02 0.461E+03 0.281E+02 -.225E+02 -.204E+02 -.540E+01 -.146E-03 -.666E-02 0.203E-02
0.258E+02 0.617E+03 0.504E+02 -.494E+02 -.638E+03 -.565E+02 0.236E+02 0.209E+02 0.615E+01 -.499E-04 0.284E-02 0.234E-03
0.261E+02 0.621E+03 -.502E+02 -.499E+02 -.641E+03 0.567E+02 0.238E+02 0.210E+02 -.653E+01 -.675E-04 0.196E-02 -.740E-03
-.460E+02 -.451E+03 0.641E+01 0.682E+02 0.472E+03 -.130E+02 -.222E+02 -.212E+02 0.660E+01 -.367E-03 -.458E-02 0.211E-02
0.547E+01 -.204E+03 -.129E+02 -.810E+01 0.199E+03 -.403E+01 0.264E+01 0.504E+01 0.169E+02 0.153E-03 -.424E-02 -.965E-03
0.260E+02 0.621E+03 0.506E+02 -.497E+02 -.642E+03 -.571E+02 0.237E+02 0.210E+02 0.651E+01 -.401E-04 0.177E-02 0.318E-03
0.259E+02 0.616E+03 -.505E+02 -.495E+02 -.637E+03 0.565E+02 0.236E+02 0.207E+02 -.603E+01 -.232E-04 0.266E-02 0.186E-03
0.405E+02 -.857E+02 0.312E+02 -.456E+02 0.866E+02 -.357E+02 0.514E+01 -.885E+00 0.451E+01 0.218E-03 -.975E-03 0.499E-03
-.411E+02 0.108E+03 -.307E+02 0.464E+02 -.109E+03 0.354E+02 -.526E+01 0.808E+00 -.466E+01 -.428E-05 0.452E-03 0.368E-04
-.416E+02 0.109E+03 0.311E+02 0.469E+02 -.110E+03 -.358E+02 -.530E+01 0.858E+00 0.470E+01 0.188E-04 0.284E-03 -.846E-04
0.413E+02 -.851E+02 -.289E+02 -.464E+02 0.862E+02 0.334E+02 0.506E+01 -.103E+01 -.447E+01 -.336E-03 -.816E-03 0.645E-03
0.486E+02 -.133E+03 -.454E+01 -.606E+02 0.146E+03 0.143E+01 0.752E+01 -.870E+01 0.214E+01 -.193E-03 -.664E-03 -.152E-03
-.415E+02 0.109E+03 -.311E+02 0.468E+02 -.110E+03 0.358E+02 -.528E+01 0.833E+00 -.471E+01 0.274E-04 0.274E-03 0.856E-05
-.412E+02 0.108E+03 0.305E+02 0.464E+02 -.109E+03 -.352E+02 -.527E+01 0.834E+00 0.465E+01 -.885E-05 0.442E-03 0.497E-04
-.411E+02 -.117E+03 0.171E+02 0.473E+02 0.123E+03 -.168E+02 -.596E+01 -.569E+01 -.323E+00 -.850E-04 -.123E-02 -.189E-03
0.383E+02 -.826E+02 0.293E+02 -.435E+02 0.836E+02 -.337E+02 0.521E+01 -.979E+00 0.436E+01 0.206E-03 -.935E-03 0.499E-03
-.412E+02 0.108E+03 -.309E+02 0.464E+02 -.109E+03 0.355E+02 -.527E+01 0.812E+00 -.467E+01 -.137E-05 0.451E-03 0.360E-04
-.415E+02 0.109E+03 0.312E+02 0.468E+02 -.110E+03 -.359E+02 -.529E+01 0.846E+00 0.471E+01 0.166E-04 0.285E-03 -.836E-04
0.342E+02 -.844E+02 -.329E+02 -.391E+02 0.853E+02 0.373E+02 0.498E+01 -.912E+00 -.440E+01 -.427E-03 -.828E-03 0.641E-03
-.416E+02 0.109E+03 -.311E+02 0.469E+02 -.110E+03 0.358E+02 -.530E+01 0.849E+00 -.470E+01 0.258E-04 0.274E-03 0.801E-05
-.411E+02 0.108E+03 0.306E+02 0.464E+02 -.109E+03 -.352E+02 -.527E+01 0.817E+00 0.466E+01 -.100E-04 0.442E-03 0.470E-04
0.148E+02 -.119E+03 -.149E+02 -.150E+02 0.120E+03 0.150E+02 0.322E+00 -.426E+01 -.301E+00 -.257E-03 -.228E-02 0.356E-03
0.977E+01 -.483E+03 -.113E+02 -.105E+02 0.486E+03 0.115E+02 0.570E+00 -.882E+00 0.811E-02 -.264E-03 -.854E-02 0.225E-03
-.211E+03 -.746E+03 -.550E+02 0.252E+03 0.759E+03 0.484E+02 -.414E+02 -.131E+02 0.658E+01 0.913E-03 -.717E-02 0.882E-03
-.386E+02 -.770E+03 0.342E+03 0.447E+02 0.792E+03 -.389E+03 -.551E+01 -.220E+02 0.457E+02 -.452E-03 -.811E-02 -.222E-02
0.515E+02 -.777E+03 -.329E+03 -.618E+02 0.795E+03 0.372E+03 0.103E+02 -.177E+02 -.430E+02 0.447E-03 -.586E-02 0.220E-02
0.212E+03 -.739E+03 0.409E+02 -.251E+03 0.751E+03 -.330E+02 0.384E+02 -.123E+02 -.805E+01 -.617E-03 -.827E-02 -.861E-03
0.168E+03 -.769E+03 -.190E+03 -.177E+03 0.779E+03 0.199E+03 0.839E+01 -.106E+02 -.892E+01 -.511E-02 0.259E-02 0.724E-02
-.199E+03 -.714E+03 0.232E+03 0.209E+03 0.715E+03 -.242E+03 -.966E+01 -.496E+00 0.102E+02 0.776E-02 -.237E-02 -.878E-02
-----------------------------------------------------------------------------------------------
-.849E+02 0.125E+02 0.497E+01 0.284E-13 -.102E-11 0.284E-13 0.849E+02 -.125E+02 -.500E+01 0.107E-02 -.785E-01 0.170E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.49836 7.77095 0.68587 0.001923 -0.006354 -0.006818
6.50109 9.75235 4.81817 -0.002357 0.003691 0.017858
0.74970 7.77054 2.09300 0.000641 -0.003628 0.003671
0.75290 9.69963 3.44674 0.000389 0.008458 -0.012786
6.54814 13.70238 4.71944 0.026161 -0.179554 -0.134819
0.79163 13.60460 3.33789 -0.002027 -0.034471 0.022601
6.50489 11.60036 0.70874 0.006314 0.017101 -0.026607
6.47020 5.79939 4.79029 0.000896 0.000304 0.006493
0.75896 11.60400 2.09076 -0.001178 -0.001484 0.024542
0.72295 5.78311 3.40504 0.004652 -0.002648 -0.007096
2.68815 16.63367 5.62361 -0.893211 0.094917 2.502582
6.49778 7.78633 6.11530 0.004127 0.000191 -0.001949
6.50714 9.70593 10.17545 -0.005990 0.006364 0.014706
0.75046 7.79208 7.51392 0.007662 0.001996 0.005274
0.75959 9.76809 8.80193 0.001865 0.001228 -0.008827
6.51558 13.59296 10.29029 -0.009302 -0.042722 -0.069706
0.75798 13.69789 8.90551 -0.135871 -0.072883 0.223588
6.51323 11.75021 6.09688 -0.005576 -0.005340 -0.034295
6.47017 5.78065 10.21710 0.002898 -0.000288 0.005597
0.75936 11.75883 7.50581 -0.002238 0.022115 0.010164
0.72288 5.80135 8.83291 0.003696 0.002152 -0.010558
2.66513 7.76999 0.68624 0.001237 -0.003223 -0.002840
2.67200 9.74414 4.81406 -0.001965 0.001615 0.012821
4.58212 7.76907 2.09059 -0.003224 -0.000389 0.005182
4.58837 9.69885 3.44344 -0.006429 -0.000354 -0.013006
2.71732 13.65214 4.70024 -0.017464 -0.244960 -0.198435
4.63907 13.62070 3.33926 0.018994 -0.165536 0.007637
2.67715 11.59755 0.71567 -0.014051 0.009754 -0.025572
2.63961 5.79599 4.78989 0.001396 -0.000901 0.001493
4.59644 11.60998 2.09705 0.003074 0.004954 0.029233
4.55510 5.78107 3.40242 0.001120 0.005102 -0.001936
2.66627 7.78166 6.11560 0.001845 0.001325 -0.002545
2.67292 9.70559 10.17772 0.004033 0.006047 0.013475
4.58203 7.78915 7.51348 0.007087 0.002287 0.009423
4.59025 9.76058 8.80551 -0.001497 -0.002131 -0.014471
2.66970 13.58939 10.30230 -0.018932 0.005459 -0.096471
4.57948 13.65745 8.92408 0.004967 0.060989 0.033874
2.67792 11.73106 6.10396 0.007387 -0.011016 -0.021766
2.63790 5.78011 10.21785 0.000526 -0.001461 0.004452
4.59665 11.74453 7.50261 -0.003033 0.003255 0.032713
4.55382 5.79993 8.83353 0.006878 0.003181 -0.012743
4.61657 16.68488 8.02736 -0.155310 0.251736 -0.291763
2.72182 14.99978 5.63830 0.364512 0.279117 -0.064548
0.85692 14.93027 2.30019 0.007232 0.011791 0.012655
2.55514 4.49979 5.86784 0.002840 0.000718 -0.000345
0.63848 4.47491 2.34145 -0.001789 -0.003034 -0.002073
2.76523 14.90999 0.49891 0.010003 0.011852 0.041792
0.82309 15.11916 8.10958 4.615479 -4.608908 0.902112
2.55418 4.47301 0.44545 0.001184 0.000598 -0.000644
0.64006 4.51167 7.74705 0.001088 -0.000813 0.000720
6.48796 15.07178 5.63075 -0.179196 0.065854 0.118196
4.70931 14.91451 2.27073 -0.019461 0.096994 0.047944
6.38666 4.50534 5.87075 0.001205 0.000140 -0.001265
4.47182 4.47236 2.33943 -0.001852 0.001033 0.001161
6.60566 14.92268 0.47914 -0.008565 0.016797 0.045309
4.53668 15.05401 8.05068 0.008079 -0.147701 0.018057
6.38757 4.47382 0.44515 0.000404 0.002329 -0.000105
4.47076 4.51015 7.74809 0.000286 -0.004540 0.000246
0.09155 15.02517 1.64843 -0.010260 0.000128 -0.011453
7.14734 4.42262 6.52316 0.000715 -0.001188 -0.002059
1.39689 4.38606 1.68923 0.002191 0.001222 0.000844
2.00305 15.02585 1.15244 0.005157 -0.006234 -0.020045
0.24049 15.76032 7.95858 -4.474779 4.648737 -0.970876
7.14503 4.38835 1.09930 0.002376 -0.001030 -0.002568
1.40137 4.42529 7.09606 0.000979 -0.001440 0.001082
7.21193 15.72503 5.65020 0.182827 0.167432 -0.035160
3.93012 15.02303 1.63708 -0.022597 -0.000478 -0.029868
3.31483 4.41682 6.52097 0.004071 -0.000547 -0.000874
5.22951 4.38524 1.68588 0.002468 0.000724 0.003111
5.84068 15.02361 1.13691 0.028688 0.004786 -0.041478
3.31310 4.38538 1.09742 0.000574 -0.000251 -0.000065
5.23182 4.42603 7.09633 0.001664 -0.001635 0.002694
3.49726 18.51126 6.95208 0.122012 -2.682644 -0.249188
3.59269 17.35047 6.86274 -0.145079 1.563560 0.161505
6.17223 17.04892 7.81617 0.071138 -0.024946 0.033962
2.87658 17.23657 4.21264 0.605270 0.446698 -1.747011
4.28550 17.24461 9.48453 -0.002161 0.007759 0.122567
1.11518 16.95533 5.89192 -0.244894 -0.076919 -0.082871
3.25495 20.08242 7.22170 -0.003208 -0.059869 0.009078
4.37969 19.73579 6.00996 0.231286 0.559030 -0.252907
-----------------------------------------------------------------------------------
total drift: 0.000681 -0.029102 -0.031214
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -443.6623684073 eV
energy without entropy= -443.6353408508 energy(sigma->0) = -443.65335922
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 11.4 %
volume of typ 2: 1.2 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.724 0.926 0.057 1.707
2 0.724 0.925 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 0.928 0.168 1.801
6 0.709 0.927 0.151 1.788
7 0.726 0.940 0.059 1.725
8 0.706 0.915 0.148 1.770
9 0.726 0.939 0.059 1.724
10 0.706 0.917 0.148 1.772
11 0.632 0.972 0.503 2.108
12 0.725 0.926 0.057 1.708
13 0.723 0.931 0.062 1.716
14 0.725 0.925 0.057 1.707
15 0.723 0.923 0.060 1.707
16 0.711 0.925 0.151 1.787
17 0.702 0.924 0.176 1.801
18 0.726 0.919 0.055 1.700
19 0.706 0.917 0.149 1.772
20 0.726 0.918 0.055 1.699
21 0.706 0.915 0.148 1.770
22 0.724 0.926 0.057 1.707
23 0.723 0.926 0.061 1.710
24 0.724 0.925 0.057 1.707
25 0.723 0.932 0.062 1.717
26 0.704 0.924 0.171 1.799
27 0.710 0.927 0.152 1.789
28 0.725 0.941 0.059 1.725
29 0.706 0.915 0.148 1.770
30 0.726 0.938 0.059 1.723
31 0.706 0.917 0.148 1.771
32 0.725 0.927 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 0.925 0.152 1.788
37 0.704 0.915 0.168 1.787
38 0.725 0.922 0.056 1.702
39 0.706 0.918 0.149 1.772
40 0.725 0.920 0.056 1.700
41 0.706 0.916 0.148 1.770
42 0.628 0.955 0.486 2.069
43 1.238 2.974 0.006 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 1.236 3.027 0.011 4.275
49 1.247 2.932 0.009 4.188
50 1.247 2.932 0.009 4.188
51 1.243 2.950 0.010 4.203
52 1.246 2.939 0.009 4.194
53 1.247 2.932 0.009 4.188
54 1.247 2.931 0.009 4.188
55 1.247 2.933 0.009 4.190
56 1.235 2.976 0.005 4.216
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 0.181 0.009 0.001 0.191
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.147 0.006 0.000 0.153
67 0.137 0.006 0.000 0.143
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.136 0.006 0.000 0.142
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.116 0.003 0.000 0.119
74 0.958 2.215 0.006 3.180
75 1.472 3.755 0.005 5.232
76 1.474 3.769 0.007 5.250
77 1.474 3.752 0.006 5.231
78 1.471 3.758 0.005 5.233
79 1.503 3.560 0.003 5.066
80 1.504 3.555 0.003 5.062
--------------------------------------------------
tot 61.82 110.50 5.05 177.37
total amount of memory used by VASP MPI-rank0 810223. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9208. 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): 849.620
User time (sec): 847.816
System time (sec): 1.804
Elapsed time (sec): 849.673
Maximum memory used (kb): 1586124.
Average memory used (kb): N/A
Minor page faults: 171477
Major page faults: 0
Voluntary context switches: 9069