iterations/neb0_image03_iter54_OUTCAR.out output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.19 20:17:22
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.848 0.307 0.063- 13 2.36 3 2.38 24 2.38 19 2.38
2 0.849 0.385 0.445- 12 2.35 4 2.36 25 2.36 18 2.37
3 0.098 0.307 0.193- 4 2.36 22 2.38 1 2.38 10 2.38
4 0.099 0.383 0.318- 9 2.34 2 2.36 3 2.36 23 2.36
5 0.856 0.541 0.437- 51 1.65 6 2.36 27 2.36 18 2.38
6 0.103 0.538 0.308- 44 1.68 9 2.35 5 2.36 26 2.36
7 0.850 0.459 0.065- 13 2.34 16 2.36 9 2.37 30 2.37
8 0.845 0.229 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.100 0.459 0.193- 4 2.34 6 2.35 28 2.36 7 2.37
10 0.095 0.229 0.314- 46 1.69 8 2.37 29 2.37 3 2.38
11 0.333 0.657 0.529- 76 1.60 78 1.62 43 1.64 74 1.68
12 0.849 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.849 0.384 0.939- 7 2.34 35 2.36 1 2.36 15 2.36
14 0.099 0.308 0.694- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.100 0.387 0.812- 13 2.36 33 2.36 14 2.36 20 2.38
16 0.850 0.538 0.949- 55 1.68 17 2.35 7 2.36 37 2.36
17 0.101 0.542 0.824- 48 1.66 36 2.35 16 2.35 20 2.39
18 0.850 0.464 0.563- 2 2.37 20 2.38 40 2.38 5 2.38
19 0.845 0.229 0.943- 57 1.69 41 2.36 21 2.36 1 2.38
20 0.099 0.465 0.693- 18 2.38 15 2.38 38 2.38 17 2.39
21 0.095 0.229 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.348 0.307 0.063- 33 2.36 24 2.38 3 2.38 39 2.38
23 0.349 0.385 0.445- 32 2.36 4 2.36 25 2.36 38 2.37
24 0.598 0.307 0.193- 25 2.36 22 2.38 1 2.38 31 2.38
25 0.599 0.383 0.318- 30 2.34 2 2.36 24 2.36 23 2.36
26 0.354 0.540 0.434- 43 1.64 6 2.36 27 2.36 38 2.38
27 0.606 0.538 0.309- 52 1.68 26 2.36 5 2.36 30 2.36
28 0.350 0.458 0.067- 33 2.34 36 2.34 9 2.36 30 2.37
29 0.345 0.229 0.442- 45 1.69 31 2.37 10 2.37 32 2.39
30 0.601 0.459 0.194- 25 2.34 27 2.36 28 2.37 7 2.37
31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38
32 0.349 0.308 0.564- 23 2.36 34 2.37 14 2.37 29 2.39
33 0.349 0.384 0.939- 28 2.34 22 2.36 35 2.36 15 2.36
34 0.599 0.308 0.694- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.599 0.386 0.812- 34 2.36 33 2.36 13 2.36 40 2.37
36 0.349 0.537 0.952- 47 1.68 28 2.34 37 2.35 17 2.35
37 0.597 0.539 0.824- 56 1.64 36 2.35 16 2.36 40 2.38
38 0.349 0.464 0.563- 23 2.37 40 2.38 20 2.38 26 2.38
39 0.345 0.228 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.599 0.464 0.692- 35 2.37 38 2.38 18 2.38 37 2.38
41 0.595 0.229 0.815- 58 1.69 19 2.36 39 2.36 34 2.39
42 0.597 0.659 0.743- 77 1.60 75 1.61 56 1.64 74 1.68
43 0.355 0.593 0.522- 11 1.64 26 1.64
44 0.111 0.590 0.212- 59 1.01 6 1.68
45 0.334 0.178 0.541- 68 1.01 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.363 0.589 0.047- 62 1.01 36 1.68
48 0.128 0.599 0.753- 63 0.98 17 1.66
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.084 0.179 0.715- 65 1.01 21 1.69
51 0.853 0.594 0.527- 66 0.98 5 1.65
52 0.614 0.590 0.212- 67 1.01 27 1.68
53 0.834 0.178 0.541- 60 1.01 8 1.69
54 0.584 0.177 0.216- 69 1.00 31 1.69
55 0.862 0.590 0.045- 70 1.01 16 1.68
56 0.595 0.594 0.744- 42 1.64 37 1.64
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.584 0.178 0.715- 72 1.01 41 1.69
59 0.012 0.593 0.151- 44 1.01
60 0.933 0.175 0.602- 53 1.01
61 0.183 0.173 0.156- 46 1.00
62 0.262 0.594 0.106- 47 1.01
63 0.030 0.622 0.735- 48 0.98
64 0.933 0.173 0.101- 57 1.00
65 0.184 0.175 0.655- 50 1.01
66 0.941 0.622 0.520- 51 0.98
67 0.513 0.594 0.152- 52 1.01
68 0.433 0.174 0.601- 45 1.01
69 0.683 0.174 0.156- 54 1.00
70 0.762 0.594 0.105- 55 1.01
71 0.433 0.173 0.101- 49 1.00
72 0.683 0.175 0.655- 58 1.01
73 0.440 0.727 0.650- 74 1.09
74 0.452 0.684 0.643- 73 1.09 11 1.68 42 1.68
75 0.798 0.675 0.720- 42 1.61
76 0.363 0.680 0.393- 11 1.60
77 0.560 0.680 0.880- 42 1.60
78 0.126 0.668 0.548- 11 1.62
79 0.452 0.785 0.643-
80 0.579 0.766 0.514-
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)
0.848411100 0.307119010 0.063044480
0.848923560 0.385205180 0.444830530
0.098388220 0.307034800 0.192989790
0.098685890 0.383246280 0.317935410
0.855850060 0.541072410 0.436555440
0.103461970 0.537551760 0.307687180
0.850208430 0.458850890 0.064657450
0.845101120 0.229343190 0.442137700
0.099677830 0.458542270 0.193192050
0.094975420 0.228582130 0.313981150
0.332744200 0.657063730 0.528841690
0.848827930 0.307686220 0.564601050
0.849222020 0.383748390 0.939081970
0.098935540 0.308249210 0.693811910
0.099511460 0.386546460 0.812295840
0.850290900 0.537685200 0.948605290
0.101495960 0.541644510 0.824019580
0.850180220 0.464037700 0.562730820
0.845061500 0.228512600 0.942644630
0.099173120 0.465453470 0.693382960
0.095175590 0.229400200 0.814873570
0.348345680 0.307071680 0.063051510
0.348749240 0.385424710 0.444743880
0.598333080 0.307078670 0.192930650
0.598977380 0.383343010 0.317882910
0.354330320 0.540039890 0.433997680
0.606377380 0.538380700 0.308659810
0.350313910 0.458263010 0.066581100
0.345056690 0.229199130 0.442012550
0.601208630 0.459006620 0.193894520
0.595085300 0.228671610 0.314017570
0.348633620 0.307723380 0.564219610
0.349383010 0.383702630 0.939492270
0.598563190 0.307931660 0.693530760
0.599088920 0.385873230 0.812238230
0.349100840 0.536592280 0.951537770
0.597273760 0.539450070 0.824314360
0.348979730 0.464021910 0.563053160
0.345112970 0.228478570 0.942715370
0.599474930 0.464224720 0.692331460
0.595061800 0.229278280 0.814783040
0.596784070 0.658850180 0.743173630
0.354683660 0.592761500 0.522227020
0.111375280 0.589750440 0.211756480
0.334113880 0.177890860 0.541104400
0.083789750 0.176872980 0.216007000
0.362758860 0.588750960 0.046950970
0.128172470 0.599056500 0.753360200
0.333927530 0.176910570 0.041051260
0.084139150 0.178542170 0.714532020
0.853495280 0.593719690 0.526713850
0.614310200 0.590095610 0.211656030
0.833924780 0.178094250 0.541370970
0.584095490 0.177008810 0.215943380
0.861673280 0.589729010 0.044797080
0.594640540 0.594210760 0.743604870
0.834015070 0.176944140 0.040973790
0.584034490 0.178321490 0.714756180
0.011620350 0.593317170 0.151279680
0.933172630 0.174782700 0.601536460
0.182774830 0.173361680 0.155839490
0.262470100 0.593713070 0.106184620
0.030160610 0.622278670 0.734739730
0.932971880 0.173460840 0.101191800
0.183515720 0.175025930 0.654521650
0.940970020 0.621975580 0.519747730
0.513142270 0.593896370 0.152330560
0.433268340 0.174482460 0.601290630
0.683034180 0.173525880 0.155725070
0.761757750 0.594145990 0.104974360
0.432902030 0.173455490 0.101248120
0.683333090 0.174925330 0.654644500
0.440295880 0.726511990 0.650198130
0.451502890 0.683780850 0.642667640
0.797693910 0.675014760 0.719711780
0.362795040 0.679984360 0.393286720
0.560274600 0.679906040 0.880043080
0.125735440 0.668084940 0.547891350
0.451614920 0.784536060 0.643004690
0.579349920 0.766426900 0.514325700
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)
0.84841110 0.30711901 0.06304448
0.84892356 0.38520518 0.44483053
0.09838822 0.30703480 0.19298979
0.09868589 0.38324628 0.31793541
0.85585006 0.54107241 0.43655544
0.10346197 0.53755176 0.30768718
0.85020843 0.45885089 0.06465745
0.84510112 0.22934319 0.44213770
0.09967783 0.45854227 0.19319205
0.09497542 0.22858213 0.31398115
0.33274420 0.65706373 0.52884169
0.84882793 0.30768622 0.56460105
0.84922202 0.38374839 0.93908197
0.09893554 0.30824921 0.69381191
0.09951146 0.38654646 0.81229584
0.85029090 0.53768520 0.94860529
0.10149596 0.54164451 0.82401958
0.85018022 0.46403770 0.56273082
0.84506150 0.22851260 0.94264463
0.09917312 0.46545347 0.69338296
0.09517559 0.22940020 0.81487357
0.34834568 0.30707168 0.06305151
0.34874924 0.38542471 0.44474388
0.59833308 0.30707867 0.19293065
0.59897738 0.38334301 0.31788291
0.35433032 0.54003989 0.43399768
0.60637738 0.53838070 0.30865981
0.35031391 0.45826301 0.06658110
0.34505669 0.22919913 0.44201255
0.60120863 0.45900662 0.19389452
0.59508530 0.22867161 0.31401757
0.34863362 0.30772338 0.56421961
0.34938301 0.38370263 0.93949227
0.59856319 0.30793166 0.69353076
0.59908892 0.38587323 0.81223823
0.34910084 0.53659228 0.95153777
0.59727376 0.53945007 0.82431436
0.34897973 0.46402191 0.56305316
0.34511297 0.22847857 0.94271537
0.59947493 0.46422472 0.69233146
0.59506180 0.22927828 0.81478304
0.59678407 0.65885018 0.74317363
0.35468366 0.59276150 0.52222702
0.11137528 0.58975044 0.21175648
0.33411388 0.17789086 0.54110440
0.08378975 0.17687298 0.21600700
0.36275886 0.58875096 0.04695097
0.12817247 0.59905650 0.75336020
0.33392753 0.17691057 0.04105126
0.08413915 0.17854217 0.71453202
0.85349528 0.59371969 0.52671385
0.61431020 0.59009561 0.21165603
0.83392478 0.17809425 0.54137097
0.58409549 0.17700881 0.21594338
0.86167328 0.58972901 0.04479708
0.59464054 0.59421076 0.74360487
0.83401507 0.17694414 0.04097379
0.58403449 0.17832149 0.71475618
0.01162035 0.59331717 0.15127968
0.93317263 0.17478270 0.60153646
0.18277483 0.17336168 0.15583949
0.26247010 0.59371307 0.10618462
0.03016061 0.62227867 0.73473973
0.93297188 0.17346084 0.10119180
0.18351572 0.17502593 0.65452165
0.94097002 0.62197558 0.51974773
0.51314227 0.59389637 0.15233056
0.43326834 0.17448246 0.60129063
0.68303418 0.17352588 0.15572507
0.76175775 0.59414599 0.10497436
0.43290203 0.17345549 0.10124812
0.68333309 0.17492533 0.65464450
0.44029588 0.72651199 0.65019813
0.45150289 0.68378085 0.64266764
0.79769391 0.67501476 0.71971178
0.36279504 0.67998436 0.39328672
0.56027460 0.67990604 0.88004308
0.12573544 0.66808494 0.54789135
0.45161492 0.78453606 0.64300469
0.57934992 0.76642690 0.51432570
position of ions in cartesian coordinates (Angst):
6.50145910 7.77815747 0.68322942
6.50538613 9.75578343 4.82074411
0.75395877 7.77602475 2.09148053
0.75623984 9.70617194 3.44554870
6.55846459 13.70330807 4.73106481
0.79283942 13.61414338 3.33448597
6.51523222 11.62094941 0.70070960
6.47609439 5.80839150 4.79156121
0.76384118 11.61313324 2.09367248
0.72780614 5.78911674 3.40269536
2.54985208 16.64092744 5.73119489
6.50465331 7.79252274 6.11872838
6.50767326 9.71888847 10.17707547
0.75815294 7.80678114 7.51902006
0.76256627 9.78975296 8.80306121
6.51586420 13.61752291 10.28028217
0.77777369 13.71779719 8.93011443
6.51501604 11.75231160 6.09846021
6.47579078 5.78735581 10.21568494
0.75997354 11.78816767 7.51437142
0.72934006 5.80983535 8.83099675
2.66940778 7.77695878 0.68330561
2.67250030 9.76134329 4.81980506
4.58508623 7.77713581 2.09083962
4.59002356 9.70862174 3.44497975
2.71526868 13.67715826 4.70334570
4.64673050 13.63513728 3.34502661
2.68449052 11.60606064 0.72155669
2.64420392 5.80474301 4.79020493
4.60712185 11.62489346 2.10128533
4.56019816 5.79138293 3.40309005
2.67161429 7.79346387 6.11459461
2.67735694 9.71772955 10.18152200
4.58684958 7.79873881 7.51597316
4.59087830 9.77270260 8.80243688
2.67519465 13.58984340 10.31206221
4.57696855 13.66222036 8.93330904
2.67426657 11.75191170 6.10195349
2.64463520 5.78649396 10.21645157
4.59383634 11.75704810 7.50297604
4.56001808 5.80674757 8.83001565
4.57321601 16.68617143 8.05396585
2.71797635 15.01239630 5.65950999
0.85347991 14.93613759 2.29486003
2.56034807 4.50529950 5.86408907
0.64208923 4.47952047 2.34092402
2.77985742 14.91082456 0.50881987
0.98219845 15.17182473 8.16436036
2.55892006 4.48047248 0.44488318
0.64476672 4.52179471 7.74356928
6.54041968 15.03666361 5.70813494
4.70752049 14.94487944 2.29377143
6.39044898 4.51045059 5.86697796
4.47598215 4.48296052 2.34023455
6.60308851 14.93559485 0.48547760
4.55678992 15.04910055 8.05863931
6.39114088 4.48132268 0.44404362
4.47551470 4.51620572 7.74599856
0.08904790 15.02646931 1.63945722
7.15099518 4.42658162 6.51900702
1.40062180 4.39059258 1.68887307
2.01133462 15.03649595 1.15075033
0.23112377 15.75995405 7.96256549
7.14945681 4.39310393 1.09664185
1.40629931 4.43274171 7.09322130
7.21074736 15.75227793 5.63264128
3.93226053 15.04113825 1.65084588
3.32017862 4.41897768 6.51634289
5.23415922 4.39475114 1.68763307
5.83742581 15.04746017 1.13763443
3.31737155 4.39296843 1.09725220
5.23644980 4.43019389 7.09455265
3.37403136 18.39978796 7.04636619
3.45991180 17.31757056 6.96475631
6.11280820 17.09555881 7.79970368
2.78013467 17.22141990 4.26215044
4.29344029 17.21943635 9.53725567
0.96352325 16.92005281 5.93764101
3.46077029 19.86931716 6.96840901
4.43961637 19.41068095 5.57388134
--------------------------------------------------------------------------------------------------------
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 810224. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9209. 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 4211 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) : 0.2098075E+04 (-0.1159925E+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 = 22451.81988882
-Hartree energ DENC = -36635.42150372
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.73644840
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01229871
eigenvalues EBANDS = -528.15993201
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2098.07455310 eV
energy without entropy = 2098.06225438 energy(sigma->0) = 2098.07045353
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) :-0.2237346E+04 (-0.2147559E+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 = 22451.81988882
-Hartree energ DENC = -36635.42150372
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.73644840
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00686503
eigenvalues EBANDS = -2765.50066017
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.27160875 eV
energy without entropy = -139.27847378 energy(sigma->0) = -139.27389709
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.3246620E+03 (-0.3191237E+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 = 22451.81988882
-Hartree energ DENC = -36635.42150372
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.73644840
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03048513
eigenvalues EBANDS = -3090.12533123
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -463.93362997 eV
energy without entropy = -463.90314484 energy(sigma->0) = -463.92346826
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.1292452E+02 (-0.1288030E+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 = 22451.81988882
-Hartree energ DENC = -36635.42150372
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.73644840
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03070260
eigenvalues EBANDS = -3103.04963518
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -476.85815138 eV
energy without entropy = -476.82744878 energy(sigma->0) = -476.84791718
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.4575488E+00 (-0.4573278E+00)
number of electron 325.9999703 magnetization
augmentation part 12.3231233 magnetization
Broyden mixing:
rms(total) = 0.43229E+01 rms(broyden)= 0.43198E+01
rms(prec ) = 0.45250E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22451.81988882
-Hartree energ DENC = -36635.42150372
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.73644840
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03073532
eigenvalues EBANDS = -3103.50715126
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.31570019 eV
energy without entropy = -477.28496486 energy(sigma->0) = -477.30545508
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) : 0.2400607E+02 (-0.1476639E+02)
number of electron 325.9999783 magnetization
augmentation part 7.8949587 magnetization
Broyden mixing:
rms(total) = 0.42266E+01 rms(broyden)= 0.42244E+01
rms(prec ) = 0.46358E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5204
0.5204
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22451.81988882
-Hartree energ DENC = -37025.83429408
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.84697096
PAW double counting = 19951.42098705 -19282.92808739
entropy T*S EENTRO = 0.01909741
eigenvalues EBANDS = -2709.53606610
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -453.30962912 eV
energy without entropy = -453.32872653 energy(sigma->0) = -453.31599493
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) :-0.4797928E+00 (-0.8341668E+01)
number of electron 325.9999732 magnetization
augmentation part 9.5992776 magnetization
Broyden mixing:
rms(total) = 0.21942E+01 rms(broyden)= 0.21909E+01
rms(prec ) = 0.23300E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7549
1.1562 0.3537
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22451.81988882
-Hartree energ DENC = -37059.81120795
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.43125816
PAW double counting = 23426.62677930 -22756.25327745
entropy T*S EENTRO = -0.02243580
eigenvalues EBANDS = -2676.46230120
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -453.78942191 eV
energy without entropy = -453.76698612 energy(sigma->0) = -453.78194331
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) : 0.6467678E+01 (-0.1001548E+01)
number of electron 325.9999737 magnetization
augmentation part 9.6247307 magnetization
Broyden mixing:
rms(total) = 0.13539E+01 rms(broyden)= 0.13538E+01
rms(prec ) = 0.14883E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1089
0.3927 0.9538 1.9803
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22451.81988882
-Hartree energ DENC = -37107.98663873
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.23125408
PAW double counting = 28980.73207740 -28311.31318806
entropy T*S EENTRO = -0.01625702
eigenvalues EBANDS = -2625.67075499
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.32174431 eV
energy without entropy = -447.30548728 energy(sigma->0) = -447.31632530
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.3152432E+00 (-0.2026336E+01)
number of electron 325.9999788 magnetization
augmentation part 8.8272386 magnetization
Broyden mixing:
rms(total) = 0.11800E+01 rms(broyden)= 0.11696E+01
rms(prec ) = 0.12333E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8769
1.9613 0.9660 0.3843 0.1961
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22451.81988882
-Hartree energ DENC = -37133.54402900
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.46465030
PAW double counting = 34768.47669888 -34100.09213961
entropy T*S EENTRO = 0.03252654
eigenvalues EBANDS = -2605.04597122
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.00650109 eV
energy without entropy = -447.03902763 energy(sigma->0) = -447.01734327
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) : 0.7982162E+00 (-0.3956434E+00)
number of electron 325.9999788 magnetization
augmentation part 8.7913411 magnetization
Broyden mixing:
rms(total) = 0.10905E+01 rms(broyden)= 0.10899E+01
rms(prec ) = 0.11479E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8386
1.8922 0.9707 0.3907 0.4698 0.4698
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22451.81988882
-Hartree energ DENC = -37134.68140244
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.47017492
PAW double counting = 34836.90680363 -34168.27856272
entropy T*S EENTRO = 0.02769395
eigenvalues EBANDS = -2603.35475523
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.20828487 eV
energy without entropy = -446.23597882 energy(sigma->0) = -446.21751619
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) : 0.6816772E+00 (-0.4694829E-01)
number of electron 325.9999786 magnetization
augmentation part 8.8481854 magnetization
Broyden mixing:
rms(total) = 0.94435E+00 rms(broyden)= 0.94405E+00
rms(prec ) = 0.10009E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9479
1.5928 1.1938 1.1938 0.9176 0.4116 0.3780
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22451.81988882
-Hartree energ DENC = -37133.40534003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.17893934
PAW double counting = 34439.67769710 -33770.76512539
entropy T*S EENTRO = 0.00627544
eigenvalues EBANDS = -2603.92081714
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.52660766 eV
energy without entropy = -445.53288309 energy(sigma->0) = -445.52869947
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) : 0.5708389E+00 (-0.4868979E+00)
number of electron 325.9999734 magnetization
augmentation part 9.6578855 magnetization
Broyden mixing:
rms(total) = 0.11176E+01 rms(broyden)= 0.11060E+01
rms(prec ) = 0.12301E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9578
2.2773 0.8389 0.8389 0.9974 0.9974 0.3773 0.3773
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22451.81988882
-Hartree energ DENC = -37138.29536228
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.28500999
PAW double counting = 33307.06426678 -32637.44696011
entropy T*S EENTRO = -0.00399147
eigenvalues EBANDS = -2598.26049467
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.95576873 eV
energy without entropy = -444.95177726 energy(sigma->0) = -444.95443824
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) : 0.4289224E+00 (-0.1239263E+00)
number of electron 325.9999784 magnetization
augmentation part 8.9428797 magnetization
Broyden mixing:
rms(total) = 0.58353E+00 rms(broyden)= 0.56784E+00
rms(prec ) = 0.61876E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8829
2.3626 0.9364 0.9364 0.8429 0.8429 0.4114 0.4016 0.3288
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22451.81988882
-Hartree energ DENC = -37140.71464022
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.00408348
PAW double counting = 34673.69569742 -34004.32168384
entropy T*S EENTRO = 0.00484712
eigenvalues EBANDS = -2596.89691333
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.52684635 eV
energy without entropy = -444.53169346 energy(sigma->0) = -444.52846205
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) : 0.3198828E+00 (-0.2549396E-01)
number of electron 325.9999779 magnetization
augmentation part 9.0073007 magnetization
Broyden mixing:
rms(total) = 0.32210E+00 rms(broyden)= 0.32197E+00
rms(prec ) = 0.35266E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9467
2.3605 1.2656 1.2656 1.0185 0.5774 0.5774 0.7011 0.3769 0.3769
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22451.81988882
-Hartree energ DENC = -37144.29023103
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.96481268
PAW double counting = 34602.04581892 -33932.61033306
entropy T*S EENTRO = -0.02660605
eigenvalues EBANDS = -2592.99218801
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.20696352 eV
energy without entropy = -444.18035747 energy(sigma->0) = -444.19809483
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) : 0.3236043E-01 (-0.7412464E-01)
number of electron 325.9999761 magnetization
augmentation part 9.2791726 magnetization
Broyden mixing:
rms(total) = 0.30184E+00 rms(broyden)= 0.29637E+00
rms(prec ) = 0.32505E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0276
2.4367 1.5916 1.5916 0.9989 0.9989 0.8253 0.5373 0.5373 0.3791 0.3791
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22451.81988882
-Hartree energ DENC = -37147.55501874
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.85272050
PAW double counting = 34571.70710723 -33902.13573182
entropy T*S EENTRO = -0.06429805
eigenvalues EBANDS = -2589.68114523
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.17460308 eV
energy without entropy = -444.11030504 energy(sigma->0) = -444.15317040
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) :-0.2692558E-01 (-0.5879719E-02)
number of electron 325.9999775 magnetization
augmentation part 9.0869193 magnetization
Broyden mixing:
rms(total) = 0.17722E+00 rms(broyden)= 0.17395E+00
rms(prec ) = 0.19045E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0212
2.5438 1.6652 1.6652 0.9867 0.9867 0.7942 0.7942 0.5188 0.5188 0.3795
0.3795
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22451.81988882
-Hartree energ DENC = -37151.64490156
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.13024834
PAW double counting = 34803.93562538 -34134.40421036
entropy T*S EENTRO = -0.01930661
eigenvalues EBANDS = -2585.90074688
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.20152867 eV
energy without entropy = -444.18222205 energy(sigma->0) = -444.19509313
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) : 0.1806508E-01 (-0.1830702E-02)
number of electron 325.9999768 magnetization
augmentation part 9.1729273 magnetization
Broyden mixing:
rms(total) = 0.68254E-01 rms(broyden)= 0.66429E-01
rms(prec ) = 0.73060E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0250
2.3309 2.3309 1.3149 1.1501 1.1501 0.9386 0.5404 0.5404 0.6219 0.6219
0.3799 0.3799
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22451.81988882
-Hartree energ DENC = -37154.32399951
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.17503677
PAW double counting = 34820.16136367 -34150.58733509
entropy T*S EENTRO = -0.04410282
eigenvalues EBANDS = -2583.26618964
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.18346359 eV
energy without entropy = -444.13936077 energy(sigma->0) = -444.16876265
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.1505142E-01 (-0.7302273E-03)
number of electron 325.9999765 magnetization
augmentation part 9.2142613 magnetization
Broyden mixing:
rms(total) = 0.14543E+00 rms(broyden)= 0.14494E+00
rms(prec ) = 0.16060E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0485
2.5566 2.2176 1.3862 1.1936 1.1936 0.9162 0.9162 0.7253 0.7253 0.5201
0.5201 0.3796 0.3796
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22451.81988882
-Hartree energ DENC = -37154.98116075
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.16028400
PAW double counting = 34784.74765634 -34115.14895044
entropy T*S EENTRO = -0.05529607
eigenvalues EBANDS = -2582.62281112
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.19851501 eV
energy without entropy = -444.14321895 energy(sigma->0) = -444.18008299
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) : 0.9498939E-02 (-0.8211859E-03)
number of electron 325.9999772 magnetization
augmentation part 9.1195973 magnetization
Broyden mixing:
rms(total) = 0.75952E-01 rms(broyden)= 0.73301E-01
rms(prec ) = 0.80644E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0930
2.5394 2.5394 1.8560 1.2026 1.2026 1.0538 1.0538 0.6701 0.6701 0.7245
0.5155 0.5155 0.3796 0.3796
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22451.81988882
-Hartree energ DENC = -37155.53638619
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.25332104
PAW double counting = 34844.27252418 -34174.69738320
entropy T*S EENTRO = -0.02201967
eigenvalues EBANDS = -2582.16083526
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.18901608 eV
energy without entropy = -444.16699641 energy(sigma->0) = -444.18167619
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) :-0.3513299E-02 (-0.3019272E-03)
number of electron 325.9999771 magnetization
augmentation part 9.1354573 magnetization
Broyden mixing:
rms(total) = 0.34117E-01 rms(broyden)= 0.34113E-01
rms(prec ) = 0.37522E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0768
2.9476 2.2281 1.5866 1.1472 1.1472 1.1997 1.1997 0.6966 0.6966 0.7576
0.7576 0.5145 0.5145 0.3796 0.3796
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22451.81988882
-Hartree energ DENC = -37156.37199456
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.26029637
PAW double counting = 34837.99143975 -34168.41921863
entropy T*S EENTRO = -0.02833544
eigenvalues EBANDS = -2581.32647989
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.19252937 eV
energy without entropy = -444.16419394 energy(sigma->0) = -444.18308423
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) :-0.6996712E-03 (-0.4665885E-04)
number of electron 325.9999770 magnetization
augmentation part 9.1449997 magnetization
Broyden mixing:
rms(total) = 0.12025E-01 rms(broyden)= 0.11799E-01
rms(prec ) = 0.13107E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0975
3.0358 2.4040 1.3107 1.3107 1.4003 1.4003 0.9515 0.9515 0.8177 0.8177
0.6844 0.6844 0.3796 0.3796 0.5159 0.5159
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22451.81988882
-Hartree energ DENC = -37156.89199351
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.26937042
PAW double counting = 34842.34344492 -34172.76996887
entropy T*S EENTRO = -0.03212994
eigenvalues EBANDS = -2580.81371510
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.19322905 eV
energy without entropy = -444.16109911 energy(sigma->0) = -444.18251907
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.2163003E-02 (-0.3595786E-04)
number of electron 325.9999769 magnetization
augmentation part 9.1583403 magnetization
Broyden mixing:
rms(total) = 0.19663E-01 rms(broyden)= 0.19340E-01
rms(prec ) = 0.21741E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1328
3.0116 2.2642 2.2642 1.3450 1.3450 1.2065 1.2065 0.9183 0.9183 0.8663
0.7536 0.6837 0.6837 0.3796 0.3796 0.5155 0.5155
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22451.81988882
-Hartree energ DENC = -37157.40964403
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.26582898
PAW double counting = 34840.96988710 -34171.39757619
entropy T*S EENTRO = -0.03708145
eigenvalues EBANDS = -2580.28856948
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.19539205 eV
energy without entropy = -444.15831060 energy(sigma->0) = -444.18303156
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.1341303E-02 (-0.2296627E-04)
number of electron 325.9999769 magnetization
augmentation part 9.1593204 magnetization
Broyden mixing:
rms(total) = 0.21357E-01 rms(broyden)= 0.21341E-01
rms(prec ) = 0.23694E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1767
3.1308 2.6325 2.6325 1.2879 1.2879 1.2599 1.2599 1.0297 0.9701 0.9701
0.7793 0.7793 0.6851 0.6851 0.3796 0.3796 0.5157 0.5157
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22451.81988882
-Hartree energ DENC = -37157.95001876
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.27441317
PAW double counting = 34841.53540503 -34171.97047257
entropy T*S EENTRO = -0.03712288
eigenvalues EBANDS = -2579.75070037
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.19673335 eV
energy without entropy = -444.15961047 energy(sigma->0) = -444.18435906
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.5321355E-03 (-0.2158081E-04)
number of electron 325.9999770 magnetization
augmentation part 9.1522479 magnetization
Broyden mixing:
rms(total) = 0.58788E-02 rms(broyden)= 0.56817E-02
rms(prec ) = 0.63125E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2329
4.3223 2.7078 2.3749 1.3633 1.3633 1.4276 1.1400 1.1400 0.9672 0.9672
0.9443 0.6816 0.6816 0.7764 0.7764 0.5156 0.5156 0.3796 0.3796
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22451.81988882
-Hartree energ DENC = -37158.48239693
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.28770240
PAW double counting = 34848.59162679 -34179.03269135
entropy T*S EENTRO = -0.03446524
eigenvalues EBANDS = -2579.22880417
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.19726549 eV
energy without entropy = -444.16280024 energy(sigma->0) = -444.18577707
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1728
total energy-change (2. order) :-0.7963475E-03 (-0.9481549E-05)
number of electron 325.9999770 magnetization
augmentation part 9.1495548 magnetization
Broyden mixing:
rms(total) = 0.23635E-02 rms(broyden)= 0.22173E-02
rms(prec ) = 0.23357E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2587
4.6186 2.7745 2.3244 1.6231 1.2999 1.2999 1.1658 1.1658 1.1242 1.1242
0.9729 0.9729 0.6828 0.6828 0.7763 0.7763 0.5156 0.5156 0.3796 0.3796
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22451.81988882
-Hartree energ DENC = -37158.86198071
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.29321925
PAW double counting = 34854.25726584 -34184.69954708
entropy T*S EENTRO = -0.03364506
eigenvalues EBANDS = -2578.85513710
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.19806183 eV
energy without entropy = -444.16441678 energy(sigma->0) = -444.18684681
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1720
total energy-change (2. order) :-0.2454353E-03 (-0.4255468E-05)
number of electron 325.9999770 magnetization
augmentation part 9.1479358 magnetization
Broyden mixing:
rms(total) = 0.39938E-02 rms(broyden)= 0.39583E-02
rms(prec ) = 0.43413E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2941
5.2774 2.8598 2.0909 2.0909 1.2821 1.2821 1.1385 1.1385 1.2326 1.2326
1.0014 1.0014 0.6830 0.6830 0.5156 0.5156 0.3796 0.3796 0.8151 0.7877
0.7877
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22451.81988882
-Hartree energ DENC = -37158.93387592
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.29205259
PAW double counting = 34855.63008739 -34186.07185220
entropy T*S EENTRO = -0.03305716
eigenvalues EBANDS = -2578.78342500
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.19830727 eV
energy without entropy = -444.16525011 energy(sigma->0) = -444.18728822
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1264
total energy-change (2. order) :-0.9469627E-04 (-0.9643960E-06)
number of electron 325.9999770 magnetization
augmentation part 9.1478016 magnetization
Broyden mixing:
rms(total) = 0.41767E-02 rms(broyden)= 0.41740E-02
rms(prec ) = 0.45940E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3487
5.8841 3.1010 2.3925 2.3925 1.3175 1.3175 1.1036 1.1036 1.2385 1.2385
1.0329 1.0329 0.6832 0.6832 0.5156 0.5156 0.3796 0.3796 0.8958 0.8958
0.7843 0.7843
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22451.81988882
-Hartree energ DENC = -37158.96969867
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.29066326
PAW double counting = 34854.72107871 -34185.16161170
entropy T*S EENTRO = -0.03297502
eigenvalues EBANDS = -2578.74762156
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.19840197 eV
energy without entropy = -444.16542694 energy(sigma->0) = -444.18741029
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1336
total energy-change (2. order) :-0.4856080E-04 (-0.1091090E-05)
number of electron 325.9999770 magnetization
augmentation part 9.1491332 magnetization
Broyden mixing:
rms(total) = 0.13296E-02 rms(broyden)= 0.13065E-02
rms(prec ) = 0.14433E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3450
6.2115 3.0809 2.2636 2.2636 1.3838 1.3838 1.1089 1.1089 1.3194 1.0699
1.0699 0.5156 0.5156 0.3796 0.3796 0.6830 0.6830 1.0361 1.0361 0.9519
0.9519 0.7688 0.7688
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22451.81988882
-Hartree energ DENC = -37158.98781720
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.28807597
PAW double counting = 34852.92211344 -34183.36112261
entropy T*S EENTRO = -0.03342645
eigenvalues EBANDS = -2578.72803670
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.19845053 eV
energy without entropy = -444.16502407 energy(sigma->0) = -444.18730838
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.2356281E-04 (-0.1718633E-06)
number of electron 325.9999770 magnetization
augmentation part 9.1494428 magnetization
Broyden mixing:
rms(total) = 0.65681E-03 rms(broyden)= 0.64621E-03
rms(prec ) = 0.70934E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4156
6.9032 2.8807 2.8807 2.1417 2.1417 1.4729 1.4729 1.1172 1.1172 1.1388
1.1388 0.5156 0.5156 0.3796 0.3796 0.6831 0.6831 1.0214 1.0214 0.9673
0.9322 0.9322 0.7691 0.7691
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22451.81988882
-Hartree energ DENC = -37159.00993205
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.28813221
PAW double counting = 34852.46454364 -34182.90378648
entropy T*S EENTRO = -0.03354304
eigenvalues EBANDS = -2578.70565138
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.19847409 eV
energy without entropy = -444.16493104 energy(sigma->0) = -444.18729307
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1064
total energy-change (2. order) :-0.3372739E-04 (-0.1792032E-06)
number of electron 325.9999770 magnetization
augmentation part 9.1495646 magnetization
Broyden mixing:
rms(total) = 0.35869E-03 rms(broyden)= 0.35538E-03
rms(prec ) = 0.38824E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4141
7.2473 3.2995 2.5475 2.2029 2.2029 1.4092 1.4092 1.1031 1.1031 1.1408
1.1408 1.0353 1.0353 1.0407 1.0407 0.5156 0.5156 0.3796 0.3796 0.6831
0.6831 0.8453 0.8453 0.7734 0.7734
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22451.81988882
-Hartree energ DENC = -37159.03719505
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.28780404
PAW double counting = 34851.80516915 -34182.24407116
entropy T*S EENTRO = -0.03358656
eigenvalues EBANDS = -2578.67839127
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.19850782 eV
energy without entropy = -444.16492125 energy(sigma->0) = -444.18731230
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.7397721E-05 (-0.4112867E-07)
number of electron 325.9999770 magnetization
augmentation part 9.1495646 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22451.81988882
-Hartree energ DENC = -37159.03534332
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.28739940
PAW double counting = 34851.47364722 -34181.91234624
entropy T*S EENTRO = -0.03349212
eigenvalues EBANDS = -2578.68014318
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.19851521 eV
energy without entropy = -444.16502310 energy(sigma->0) = -444.18735118
--------------------------------------------------------------------------------------------------------
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 -89.7328 2 -89.7599 3 -89.7305 4 -89.7318 5 -89.8554
6 -89.8710 7 -89.5920 8 -90.0734 9 -89.5921 10 -90.0675
11 -90.3446 12 -89.6990 13 -89.7364 14 -89.7101 15 -89.7849
16 -89.8451 17 -89.8383 18 -89.7088 19 -90.0657 20 -89.7217
21 -90.0757 22 -89.7275 23 -89.7719 24 -89.7313 25 -89.7337
26 -89.9672 27 -89.8621 28 -89.5645 29 -90.0779 30 -89.5934
31 -90.0659 32 -89.7057 33 -89.7356 34 -89.7057 35 -89.7766
36 -89.7874 37 -89.9301 38 -89.7256 39 -90.0626 40 -89.7340
41 -90.0732 42 -90.2608 43 -76.5547 44 -76.6697 45 -76.8598
46 -76.8621 47 -76.6005 48 -76.3893 49 -76.8603 50 -76.8619
51 -76.3600 52 -76.6360 53 -76.8530 54 -76.8595 55 -76.6469
56 -76.4825 57 -76.8628 58 -76.8556 59 -39.8591 60 -40.1651
61 -40.1971 62 -39.8209 63 -40.2846 64 -40.1953 65 -40.1681
66 -40.1334 67 -39.7947 68 -40.1730 69 -40.1942 70 -39.8081
71 -40.1952 72 -40.1636 73 -37.6278 74 -67.9376 75 -80.5647
76 -80.3617 77 -80.3611 78 -80.8514 79 -79.3333 80 -78.8375
E-fermi : -0.7641 XC(G=0): -5.5526 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.1249 2.00000
2 -24.9061 2.00000
3 -24.4169 2.00000
4 -24.3411 2.00000
5 -22.9513 2.00000
6 -21.5983 2.00000
7 -21.5550 2.00000
8 -21.4506 2.00000
9 -21.0675 2.00000
10 -21.0670 2.00000
11 -21.0640 2.00000
12 -21.0613 2.00000
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14 -20.8476 2.00000
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16 -20.6978 2.00000
17 -20.6286 2.00000
18 -20.6279 2.00000
19 -20.6096 2.00000
20 -20.5669 2.00000
21 -20.5297 2.00000
22 -20.2975 2.00000
23 -15.9468 2.00000
24 -12.2368 2.00000
25 -11.5624 2.00000
26 -11.2402 2.00000
27 -11.1621 2.00000
28 -10.8228 2.00000
29 -10.8149 2.00000
30 -10.6114 2.00000
31 -10.5003 2.00000
32 -10.3178 2.00000
33 -10.2871 2.00000
34 -10.1935 2.00000
35 -10.1767 2.00000
36 -10.0932 2.00000
37 -10.0678 2.00000
38 -9.9558 2.00000
39 -9.9303 2.00000
40 -9.9102 2.00000
41 -9.5974 2.00000
42 -9.5576 2.00000
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44 -9.4987 2.00000
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48 -9.0440 2.00000
49 -8.9547 2.00000
50 -8.7556 2.00000
51 -8.7181 2.00000
52 -8.5830 2.00000
53 -8.5485 2.00000
54 -8.3431 2.00000
55 -8.2115 2.00000
56 -8.0161 2.00000
57 -7.9426 2.00000
58 -7.8332 2.00000
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60 -7.6692 2.00000
61 -7.5608 2.00000
62 -7.5200 2.00000
63 -7.4536 2.00000
64 -7.4252 2.00000
65 -7.0241 2.00000
66 -6.9526 2.00000
67 -6.9164 2.00000
68 -6.8833 2.00000
69 -6.8469 2.00000
70 -6.7899 2.00000
71 -6.7676 2.00000
72 -6.7199 2.00000
73 -6.6576 2.00000
74 -6.6552 2.00000
75 -6.5766 2.00000
76 -6.5273 2.00000
77 -6.3986 2.00000
78 -6.2609 2.00000
79 -6.1840 2.00000
80 -6.1189 2.00000
81 -5.8882 2.00000
82 -5.7369 2.00000
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84 -5.6177 2.00000
85 -5.6070 2.00000
86 -5.5861 2.00000
87 -5.5205 2.00000
88 -5.5075 2.00000
89 -5.4447 2.00000
90 -5.3864 2.00000
91 -5.3515 2.00000
92 -5.2334 2.00000
93 -5.2190 2.00000
94 -5.0683 2.00000
95 -5.0058 2.00000
96 -4.9369 2.00000
97 -4.8879 2.00000
98 -4.8835 2.00000
99 -4.8630 2.00000
100 -4.7998 2.00000
101 -4.7397 2.00000
102 -4.6549 2.00000
103 -4.6402 2.00000
104 -4.5908 2.00000
105 -4.5746 2.00000
106 -4.5673 2.00000
107 -4.5212 2.00000
108 -4.5136 2.00000
109 -4.4488 2.00000
110 -4.4106 2.00000
111 -4.3938 2.00000
112 -4.3646 2.00000
113 -4.3156 2.00000
114 -4.2922 2.00000
115 -4.2815 2.00000
116 -4.2510 2.00000
117 -4.1240 2.00000
118 -4.0801 2.00000
119 -3.9982 2.00000
120 -3.9921 2.00000
121 -3.9552 2.00000
122 -3.9500 2.00000
123 -3.8745 2.00000
124 -3.6415 2.00000
125 -3.6125 2.00000
126 -3.5982 2.00000
127 -3.5788 2.00000
128 -3.4888 2.00000
129 -3.4325 2.00000
130 -3.4193 2.00000
131 -3.3789 2.00000
132 -3.3606 2.00000
133 -3.3294 2.00000
134 -3.3263 2.00000
135 -3.1262 2.00000
136 -3.0638 2.00000
137 -3.0250 2.00000
138 -2.5358 2.00000
139 -2.5107 2.00000
140 -2.4339 2.00000
141 -2.3382 2.00000
142 -2.2847 2.00000
143 -2.2075 2.00000
144 -2.2045 2.00000
145 -2.1943 2.00000
146 -2.1701 2.00000
147 -2.1273 2.00000
148 -2.1207 2.00000
149 -2.1022 2.00000
150 -2.0471 2.00000
151 -1.9997 2.00000
152 -1.9474 2.00000
153 -1.9069 2.00000
154 -1.8437 2.00000
155 -1.8261 2.00000
156 -1.6964 2.00000
157 -1.6465 2.00000
158 -1.5823 2.00000
159 -1.5294 2.00000
160 -1.3323 2.00044
161 -1.0879 2.04435
162 -0.8591 1.71224
163 -0.7144 0.59349
164 -0.5365 -0.06831
165 0.4307 -0.00000
166 0.7478 -0.00000
167 0.7533 -0.00000
168 0.8246 -0.00000
169 0.8258 -0.00000
170 0.8327 -0.00000
171 1.0017 -0.00000
172 1.0270 -0.00000
173 1.0637 -0.00000
174 1.1151 -0.00000
175 1.1752 -0.00000
176 1.3250 -0.00000
177 1.3413 -0.00000
178 1.4868 -0.00000
179 1.6677 -0.00000
180 1.6963 -0.00000
181 1.8122 -0.00000
182 1.8170 -0.00000
183 2.1822 -0.00000
184 2.1940 -0.00000
185 2.2655 -0.00000
186 2.3414 -0.00000
187 2.3533 -0.00000
188 2.3936 -0.00000
189 2.5125 -0.00000
190 2.5605 -0.00000
191 2.5835 -0.00000
192 2.6098 -0.00000
193 2.6332 -0.00000
194 2.6702 -0.00000
195 2.6756 -0.00000
196 2.9259 -0.00000
197 2.9335 -0.00000
198 3.0010 -0.00000
199 3.0943 -0.00000
200 3.2658 -0.00000
201 3.2938 -0.00000
202 3.3039 -0.00000
203 3.3124 -0.00000
204 3.3251 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.1238 2.00000
2 -24.9060 2.00000
3 -24.4163 2.00000
4 -24.3405 2.00000
5 -22.9510 2.00000
6 -21.4412 2.00000
7 -21.4394 2.00000
8 -21.4082 2.00000
9 -21.4063 2.00000
10 -21.2881 2.00000
11 -21.2656 2.00000
12 -20.7483 2.00000
13 -20.7467 2.00000
14 -20.7086 2.00000
15 -20.7059 2.00000
16 -20.7042 2.00000
17 -20.6967 2.00000
18 -20.6604 2.00000
19 -20.5962 2.00000
20 -20.5325 2.00000
21 -20.4674 2.00000
22 -20.4419 2.00000
23 -15.9462 2.00000
24 -11.7107 2.00000
25 -11.7013 2.00000
26 -11.0963 2.00000
27 -11.0683 2.00000
28 -10.8618 2.00000
29 -10.8166 2.00000
30 -10.7056 2.00000
31 -10.6920 2.00000
32 -10.6228 2.00000
33 -10.5071 2.00000
34 -10.4413 2.00000
35 -10.3875 2.00000
36 -10.2284 2.00000
37 -10.1818 2.00000
38 -10.1630 2.00000
39 -10.1170 2.00000
40 -9.6340 2.00000
41 -9.6043 2.00000
42 -9.5514 2.00000
43 -9.4771 2.00000
44 -9.4359 2.00000
45 -9.3449 2.00000
46 -9.2789 2.00000
47 -9.2759 2.00000
48 -9.2086 2.00000
49 -9.1619 2.00000
50 -8.5792 2.00000
51 -8.5462 2.00000
52 -8.5260 2.00000
53 -8.3323 2.00000
54 -8.3267 2.00000
55 -8.2484 2.00000
56 -8.1573 2.00000
57 -7.9342 2.00000
58 -7.8254 2.00000
59 -7.6598 2.00000
60 -7.4281 2.00000
61 -7.4189 2.00000
62 -7.3577 2.00000
63 -7.3393 2.00000
64 -7.2272 2.00000
65 -7.2128 2.00000
66 -6.9516 2.00000
67 -6.8756 2.00000
68 -6.7695 2.00000
69 -6.7433 2.00000
70 -6.6510 2.00000
71 -6.5775 2.00000
72 -6.5132 2.00000
73 -6.4939 2.00000
74 -6.3901 2.00000
75 -6.2471 2.00000
76 -5.9776 2.00000
77 -5.9093 2.00000
78 -5.8647 2.00000
79 -5.8243 2.00000
80 -5.7759 2.00000
81 -5.7399 2.00000
82 -5.6991 2.00000
83 -5.6212 2.00000
84 -5.5424 2.00000
85 -5.5213 2.00000
86 -5.4536 2.00000
87 -5.3952 2.00000
88 -5.3528 2.00000
89 -5.3392 2.00000
90 -5.3160 2.00000
91 -5.2715 2.00000
92 -5.2584 2.00000
93 -5.2193 2.00000
94 -5.1580 2.00000
95 -5.1056 2.00000
96 -5.0700 2.00000
97 -5.0192 2.00000
98 -4.8852 2.00000
99 -4.8724 2.00000
100 -4.8514 2.00000
101 -4.8314 2.00000
102 -4.7850 2.00000
103 -4.7766 2.00000
104 -4.7579 2.00000
105 -4.6954 2.00000
106 -4.6430 2.00000
107 -4.5629 2.00000
108 -4.5460 2.00000
109 -4.5137 2.00000
110 -4.4313 2.00000
111 -4.4237 2.00000
112 -4.3967 2.00000
113 -4.3565 2.00000
114 -4.3376 2.00000
115 -4.2357 2.00000
116 -4.2099 2.00000
117 -4.1809 2.00000
118 -4.1554 2.00000
119 -4.0890 2.00000
120 -4.0627 2.00000
121 -3.9568 2.00000
122 -3.9364 2.00000
123 -3.8515 2.00000
124 -3.8210 2.00000
125 -3.7816 2.00000
126 -3.7225 2.00000
127 -3.7076 2.00000
128 -3.6876 2.00000
129 -3.5669 2.00000
130 -3.5202 2.00000
131 -3.4350 2.00000
132 -3.3449 2.00000
133 -3.3087 2.00000
134 -3.2452 2.00000
135 -3.2143 2.00000
136 -3.1531 2.00000
137 -3.1369 2.00000
138 -3.0868 2.00000
139 -2.9779 2.00000
140 -2.9595 2.00000
141 -2.9471 2.00000
142 -2.9032 2.00000
143 -2.7819 2.00000
144 -2.7487 2.00000
145 -2.5801 2.00000
146 -2.5014 2.00000
147 -2.2800 2.00000
148 -2.2152 2.00000
149 -2.2114 2.00000
150 -2.0962 2.00000
151 -2.0943 2.00000
152 -2.0469 2.00000
153 -2.0348 2.00000
154 -1.9232 2.00000
155 -1.9196 2.00000
156 -1.9043 2.00000
157 -1.8080 2.00000
158 -1.8005 2.00000
159 -1.7451 2.00000
160 -1.7274 2.00000
161 -1.6308 2.00000
162 -1.5826 2.00000
163 -1.5344 2.00000
164 -0.7133 0.58545
165 0.4917 -0.00000
166 0.5008 -0.00000
167 0.9647 -0.00000
168 0.9667 -0.00000
169 1.6569 -0.00000
170 1.6868 -0.00000
171 1.7317 -0.00000
172 1.7360 -0.00000
173 1.7531 -0.00000
174 1.7695 -0.00000
175 1.9073 -0.00000
176 1.9168 -0.00000
177 2.1066 -0.00000
178 2.1191 -0.00000
179 2.3154 -0.00000
180 2.3186 -0.00000
181 2.3761 -0.00000
182 2.3917 -0.00000
183 2.4845 -0.00000
184 2.4926 -0.00000
185 2.5003 -0.00000
186 2.5145 -0.00000
187 2.5323 -0.00000
188 2.5405 -0.00000
189 2.7192 -0.00000
190 2.7241 -0.00000
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192 2.7672 -0.00000
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194 2.9524 -0.00000
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197 3.5372 -0.00000
198 3.5473 -0.00000
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200 3.6176 -0.00000
201 3.6369 -0.00000
202 3.6421 -0.00000
203 3.7390 -0.00000
204 3.7530 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.1243 2.00000
2 -24.9055 2.00000
3 -24.4167 2.00000
4 -24.3408 2.00000
5 -22.9510 2.00000
6 -21.5815 2.00000
7 -21.5727 2.00000
8 -21.4502 2.00000
9 -21.0671 2.00000
10 -21.0665 2.00000
11 -21.0644 2.00000
12 -21.0615 2.00000
13 -20.8767 2.00000
14 -20.8475 2.00000
15 -20.7234 2.00000
16 -20.6972 2.00000
17 -20.6282 2.00000
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19 -20.6058 2.00000
20 -20.5872 2.00000
21 -20.5244 2.00000
22 -20.2999 2.00000
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25 -11.9577 2.00000
26 -11.3496 2.00000
27 -11.3140 2.00000
28 -10.7136 2.00000
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31 -10.2523 2.00000
32 -10.2138 2.00000
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35 -10.0769 2.00000
36 -10.0431 2.00000
37 -10.0264 2.00000
38 -10.0034 2.00000
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60 -7.6031 2.00000
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91 -5.3077 2.00000
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95 -5.2480 2.00000
96 -5.1903 2.00000
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98 -5.0045 2.00000
99 -4.9088 2.00000
100 -4.8178 2.00000
101 -4.7855 2.00000
102 -4.7719 2.00000
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soft charge-density along one line, spin component 1
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pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 28391.47553-33854.91293 27915.19174 138.52481 -129.36710 -94.68215
Hartree 32830.42009-27572.42988 31901.41170 117.15810 -132.89987 -66.28612
E(xc) -1327.78617 -1329.21484 -1327.26575 0.15247 -0.03923 -0.14621
Local -65474.64080 57151.47569-64041.80369 -270.74581 269.60127 143.92226
n-local 894.58012 908.23782 910.81217 -3.05870 2.93663 1.41804
augment -24.76243 -18.37748 -26.58689 1.67431 -1.57212 4.10679
Kinetic 4561.85948 4552.75923 4503.64996 16.22942 -9.88517 10.53215
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.2975152 -17.9057397 -20.0341054 -0.0653906 -1.2255998 -1.1352325
in kB -3.2736631 -13.6398261 -15.2611239 -0.0498118 -0.9336094 -0.8647716
external PRESSURE = -10.7248710 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
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length of vectors
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0.262E+02 0.622E+03 -.499E+02 -.500E+02 -.643E+03 0.564E+02 0.238E+02 0.209E+02 -.650E+01 -.603E-04 -.389E-02 -.683E-03
-.455E+02 -.450E+03 0.591E+01 0.679E+02 0.470E+03 -.122E+02 -.224E+02 -.208E+02 0.632E+01 -.279E-03 0.639E-02 0.133E-03
-.644E+01 -.202E+03 -.101E+02 0.560E+01 0.197E+03 -.763E+01 0.802E+00 0.469E+01 0.176E+02 -.990E-04 0.846E-02 -.191E-02
0.261E+02 0.622E+03 0.507E+02 -.499E+02 -.643E+03 -.571E+02 0.238E+02 0.209E+02 0.645E+01 -.540E-04 -.431E-02 -.854E-04
0.260E+02 0.619E+03 -.506E+02 -.497E+02 -.639E+03 0.567E+02 0.237E+02 0.207E+02 -.604E+01 -.644E-04 -.382E-02 0.382E-03
0.398E+02 -.848E+02 0.311E+02 -.449E+02 0.857E+02 -.356E+02 0.508E+01 -.852E+00 0.449E+01 -.120E-03 0.106E-02 -.116E-03
-.412E+02 0.109E+03 -.308E+02 0.465E+02 -.109E+03 0.355E+02 -.527E+01 0.818E+00 -.467E+01 -.220E-04 -.566E-03 0.636E-04
-.417E+02 0.109E+03 0.312E+02 0.470E+02 -.110E+03 -.359E+02 -.530E+01 0.859E+00 0.470E+01 -.251E-04 -.663E-03 -.729E-04
0.421E+02 -.859E+02 -.290E+02 -.473E+02 0.870E+02 0.335E+02 0.516E+01 -.111E+01 -.444E+01 -.253E-05 0.109E-02 0.344E-04
0.516E+02 -.115E+03 -.610E+01 -.579E+02 0.120E+03 0.430E+01 0.619E+01 -.519E+01 0.180E+01 -.409E-04 0.146E-02 -.272E-03
-.416E+02 0.109E+03 -.310E+02 0.469E+02 -.110E+03 0.357E+02 -.529E+01 0.854E+00 -.470E+01 -.151E-04 -.685E-03 -.706E-04
-.412E+02 0.109E+03 0.304E+02 0.465E+02 -.109E+03 -.351E+02 -.527E+01 0.852E+00 0.465E+01 -.486E-04 -.588E-03 0.119E-03
-.318E+02 -.118E+03 0.253E+02 0.371E+02 0.124E+03 -.258E+02 -.530E+01 -.595E+01 0.417E+00 -.409E-04 0.159E-02 0.241E-03
0.377E+02 -.821E+02 0.290E+02 -.428E+02 0.830E+02 -.334E+02 0.514E+01 -.897E+00 0.439E+01 -.827E-04 0.116E-02 -.709E-04
-.412E+02 0.109E+03 -.309E+02 0.465E+02 -.110E+03 0.356E+02 -.528E+01 0.836E+00 -.467E+01 -.240E-04 -.572E-03 0.599E-04
-.416E+02 0.109E+03 0.312E+02 0.469E+02 -.110E+03 -.359E+02 -.530E+01 0.854E+00 0.470E+01 -.433E-04 -.664E-03 -.612E-04
0.349E+02 -.852E+02 -.332E+02 -.399E+02 0.862E+02 0.377E+02 0.505E+01 -.997E+00 -.443E+01 -.117E-03 0.109E-02 0.595E-04
-.416E+02 0.109E+03 -.311E+02 0.469E+02 -.110E+03 0.358E+02 -.530E+01 0.849E+00 -.470E+01 -.188E-04 -.690E-03 -.741E-04
-.412E+02 0.109E+03 0.305E+02 0.465E+02 -.109E+03 -.352E+02 -.527E+01 0.831E+00 0.466E+01 -.455E-04 -.591E-03 0.110E-03
0.203E+02 -.128E+03 -.243E+02 -.207E+02 0.133E+03 0.245E+02 0.432E+00 -.523E+01 -.402E+00 0.928E-03 0.426E-02 -.123E-02
0.260E+02 -.475E+03 -.373E+02 -.270E+02 0.476E+03 0.383E+02 0.956E+00 -.524E+00 -.809E+00 0.152E-02 0.142E-01 -.229E-02
-.211E+03 -.755E+03 -.569E+02 0.252E+03 0.770E+03 0.492E+02 -.413E+02 -.144E+02 0.769E+01 -.185E-02 0.121E-01 -.329E-02
-.228E+02 -.754E+03 0.342E+03 0.301E+02 0.774E+03 -.385E+03 -.713E+01 -.193E+02 0.435E+02 0.295E-02 0.132E-01 0.454E-02
0.431E+02 -.786E+03 -.330E+03 -.518E+02 0.803E+03 0.374E+03 0.863E+01 -.168E+02 -.434E+02 -.404E-03 0.107E-01 -.399E-02
0.198E+03 -.742E+03 0.471E+02 -.238E+03 0.754E+03 -.408E+02 0.391E+02 -.122E+02 -.640E+01 0.967E-03 0.117E-01 0.130E-02
0.116E+03 -.840E+03 -.170E+03 -.120E+03 0.854E+03 0.175E+03 0.398E+01 -.136E+02 -.589E+01 0.119E-01 -.205E-02 -.163E-01
-.180E+03 -.733E+03 0.261E+03 0.186E+03 0.733E+03 -.269E+03 -.620E+01 0.806E+00 0.862E+01 -.109E-01 0.986E-02 0.169E-01
-----------------------------------------------------------------------------------------------
-.671E+02 0.143E+02 0.115E+02 0.114E-12 0.682E-12 0.000E+00 0.671E+02 -.144E+02 -.115E+02 0.425E-02 0.108E+00 -.603E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50146 7.77816 0.68323 0.000067 0.015649 -0.002701
6.50539 9.75578 4.82074 -0.007663 0.000256 -0.001642
0.75396 7.77602 2.09148 -0.000623 0.006367 0.008338
0.75624 9.70617 3.44555 -0.007421 0.007841 0.005771
6.55846 13.70331 4.73106 -0.003828 0.013978 0.029100
0.79284 13.61414 3.33449 0.023734 0.008556 -0.007467
6.51523 11.62095 0.70071 -0.008165 -0.017768 0.012778
6.47609 5.80839 4.79156 0.000689 -0.002319 0.002246
0.76384 11.61313 2.09367 -0.004935 -0.024734 -0.007934
0.72781 5.78912 3.40270 0.001971 0.000703 -0.000375
2.54985 16.64093 5.73119 -0.057152 0.090910 0.049092
6.50465 7.79252 6.11873 0.003887 0.005893 -0.000129
6.50767 9.71889 10.17708 0.008305 0.008629 0.001550
0.75815 7.80678 7.51902 0.000628 0.002607 -0.000996
0.76257 9.78975 8.80306 -0.004322 -0.017621 0.004217
6.51586 13.61752 10.28028 0.000455 0.000253 0.041082
0.77777 13.71780 8.93011 0.000173 0.078181 -0.030915
6.51502 11.75231 6.09846 -0.006497 -0.007512 -0.009769
6.47579 5.78736 10.21568 0.003183 0.001062 -0.001343
0.75997 11.78817 7.51437 -0.008098 -0.033155 -0.001201
0.72934 5.80984 8.83100 0.002033 0.006666 -0.005108
2.66941 7.77696 0.68331 -0.000531 0.000905 -0.002225
2.67250 9.76134 4.81981 0.007723 -0.030424 -0.026601
4.58509 7.77714 2.09084 0.000200 0.019293 0.013208
4.59002 9.70862 3.44498 0.007892 0.022846 -0.000607
2.71527 13.67716 4.70335 0.001814 -0.104297 -0.038550
4.64673 13.63514 3.34503 -0.026576 0.009726 0.010136
2.68449 11.60606 0.72156 0.012690 -0.026551 0.025139
2.64420 5.80474 4.79020 0.003303 0.006647 -0.000713
4.60712 11.62489 2.10129 0.012703 -0.010850 -0.004662
4.56020 5.79138 3.40309 -0.000206 0.000551 -0.000263
2.67161 7.79346 6.11459 -0.002619 -0.006260 0.004708
2.67736 9.71773 10.18152 -0.005989 -0.002742 -0.003824
4.58685 7.79874 7.51597 0.001515 -0.006308 -0.005820
4.59088 9.77270 8.80244 0.007941 -0.010747 0.010426
2.67519 13.58984 10.31206 0.046878 0.016615 0.030572
4.57697 13.66222 8.93331 0.042499 -0.041625 0.019990
2.67427 11.75191 6.10195 0.005883 -0.012215 -0.004267
2.64464 5.78649 10.21645 -0.001406 -0.002961 0.000830
4.59384 11.75705 7.50298 0.009705 -0.016061 0.019510
4.56002 5.80675 8.83002 -0.002069 -0.002239 -0.002018
4.57322 16.68617 8.05397 -0.014981 0.061942 0.010595
2.71798 15.01240 5.65951 0.046809 0.135575 0.020518
0.85348 14.93614 2.29486 -0.015475 -0.016901 0.013680
2.56035 4.50530 5.86409 0.001519 0.009332 0.002929
0.64209 4.47952 2.34092 0.004580 0.004411 0.001480
2.77986 14.91082 0.50882 0.000891 -0.012201 0.008022
0.98220 15.17182 8.16436 -0.041354 -0.165536 0.069689
2.55892 4.48047 0.44488 0.003939 -0.000194 0.000172
0.64477 4.52179 7.74357 0.002880 0.004607 0.001078
6.54042 15.03666 5.70813 0.014562 0.019682 -0.016386
4.70752 14.94488 2.29377 -0.002345 -0.011149 0.010795
6.39045 4.51045 5.86698 0.004181 -0.000851 0.000679
4.47598 4.48296 2.34023 0.003343 -0.001411 0.001293
6.60309 14.93559 0.48548 0.003178 0.009971 -0.007891
4.55679 15.04910 8.05864 -0.035476 0.075900 -0.044020
6.39114 4.48132 0.44404 0.002798 0.002285 -0.000968
4.47551 4.51621 7.74600 0.003032 -0.002761 -0.000750
0.08905 15.02647 1.63946 -0.007536 0.013811 0.000491
7.15100 4.42658 6.51901 0.000710 -0.000803 -0.000141
1.40062 4.39059 1.68887 0.000195 -0.000255 0.001722
2.01133 15.03650 1.15075 -0.006548 0.004897 0.006794
0.23112 15.75995 7.96257 -0.123687 0.076043 -0.002585
7.14946 4.39310 1.09664 -0.000778 -0.001061 -0.000898
1.40630 4.43274 7.09322 0.000195 0.001399 0.002582
7.21075 15.75228 5.63264 -0.066642 -0.030938 -0.021609
3.93226 15.04114 1.65085 0.006960 0.006822 0.009816
3.32018 4.41898 6.51634 0.001360 0.004971 -0.000899
5.23416 4.39475 1.68763 -0.000160 -0.002138 0.000769
5.83743 15.04746 1.13763 0.003522 -0.001518 -0.011977
3.31737 4.39297 1.09725 0.000392 -0.001318 -0.000508
5.23645 4.43019 7.09455 0.001970 -0.000389 0.000649
3.37403 18.39979 7.04637 0.105569 -0.581289 -0.180104
3.45991 17.31757 6.96476 -0.084897 -0.039364 0.201072
6.11281 17.09556 7.79970 -0.052041 -0.053040 -0.028653
2.78013 17.22142 4.26215 0.158246 -0.062669 0.024649
4.29344 17.21944 9.53726 0.005242 -0.052867 -0.022935
0.96352 16.92005 5.93764 -0.094889 -0.028811 -0.029337
3.46077 19.86932 6.96841 0.236482 0.238074 -0.342797
4.43962 19.41068 5.57388 -0.123515 0.449999 0.193416
-----------------------------------------------------------------------------------
total drift: 0.027292 0.003025 -0.009762
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.1985152145 eV
energy without entropy= -444.1650230965 energy(sigma->0) = -444.18735118
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.924 0.057 1.705
2 0.724 0.925 0.061 1.709
3 0.724 0.925 0.057 1.706
4 0.723 0.931 0.062 1.716
5 0.705 0.924 0.165 1.794
6 0.710 0.927 0.152 1.788
7 0.726 0.937 0.059 1.722
8 0.706 0.915 0.148 1.769
9 0.726 0.939 0.059 1.724
10 0.706 0.916 0.148 1.771
11 0.628 0.951 0.478 2.058
12 0.725 0.926 0.057 1.708
13 0.723 0.930 0.062 1.715
14 0.725 0.923 0.057 1.705
15 0.724 0.920 0.060 1.704
16 0.710 0.926 0.151 1.788
17 0.705 0.924 0.164 1.793
18 0.726 0.919 0.055 1.700
19 0.706 0.917 0.149 1.772
20 0.726 0.915 0.055 1.697
21 0.706 0.915 0.148 1.769
22 0.724 0.925 0.057 1.706
23 0.723 0.925 0.061 1.709
24 0.724 0.925 0.057 1.706
25 0.723 0.930 0.062 1.715
26 0.704 0.920 0.170 1.795
27 0.711 0.922 0.152 1.784
28 0.726 0.942 0.060 1.728
29 0.706 0.914 0.148 1.769
30 0.726 0.936 0.058 1.720
31 0.706 0.917 0.148 1.771
32 0.725 0.925 0.057 1.707
33 0.723 0.930 0.062 1.715
34 0.725 0.925 0.057 1.708
35 0.723 0.924 0.060 1.708
36 0.710 0.932 0.153 1.796
37 0.704 0.922 0.172 1.798
38 0.725 0.921 0.056 1.701
39 0.706 0.917 0.149 1.772
40 0.725 0.919 0.055 1.699
41 0.706 0.915 0.148 1.770
42 0.628 0.952 0.482 2.062
43 1.237 2.974 0.005 4.216
44 1.247 2.934 0.009 4.191
45 1.247 2.932 0.009 4.188
46 1.247 2.931 0.009 4.188
47 1.247 2.936 0.009 4.192
48 1.246 2.940 0.010 4.196
49 1.247 2.932 0.009 4.188
50 1.247 2.932 0.009 4.188
51 1.244 2.942 0.010 4.196
52 1.247 2.935 0.009 4.192
53 1.247 2.932 0.009 4.188
54 1.247 2.932 0.009 4.188
55 1.247 2.935 0.009 4.191
56 1.236 2.977 0.005 4.218
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 0.148 0.006 0.000 0.154
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.144 0.006 0.000 0.151
67 0.136 0.006 0.000 0.142
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.136 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 0.131 0.004 0.000 0.136
74 0.962 2.254 0.007 3.223
75 1.472 3.752 0.005 5.230
76 1.474 3.749 0.006 5.230
77 1.474 3.750 0.006 5.230
78 1.471 3.757 0.005 5.233
79 1.499 3.574 0.003 5.076
80 1.503 3.547 0.002 5.052
--------------------------------------------------
tot 61.82 110.36 5.01 177.19
total amount of memory used by VASP MPI-rank0 810224. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9209. 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): 791.434
User time (sec): 789.574
System time (sec): 1.860
Elapsed time (sec): 791.435
Maximum memory used (kb): 1591528.
Average memory used (kb): N/A
Minor page faults: 186988
Major page faults: 0
Voluntary context switches: 8672