iterations/neb0_image06_iter47_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 18:44:42
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.849 0.308 0.064- 13 2.37 3 2.37 24 2.37 19 2.39
2 0.850 0.385 0.444- 4 2.34 25 2.35 12 2.36 18 2.38
3 0.099 0.307 0.192- 4 2.36 1 2.37 22 2.37 10 2.39
4 0.099 0.384 0.318- 2 2.34 9 2.35 23 2.35 3 2.36
5 0.856 0.541 0.437- 51 1.68 27 2.35 6 2.36 18 2.38
6 0.103 0.538 0.307- 44 1.69 26 2.34 5 2.36 9 2.36
7 0.850 0.459 0.066- 13 2.35 9 2.35 30 2.35 16 2.37
8 0.845 0.230 0.442- 53 1.69 10 2.36 31 2.36 12 2.39
9 0.100 0.459 0.192- 28 2.35 4 2.35 7 2.35 6 2.36
10 0.095 0.229 0.314- 46 1.69 8 2.36 29 2.36 3 2.39
11 0.317 0.655 0.521- 76 1.60 43 1.61 78 1.61 74 1.79
12 0.849 0.308 0.566- 2 2.36 34 2.36 14 2.36 8 2.39
13 0.849 0.384 0.938- 35 2.35 7 2.35 15 2.35 1 2.37
14 0.099 0.309 0.693- 12 2.36 32 2.36 15 2.38 21 2.40
15 0.100 0.387 0.814- 13 2.35 33 2.35 14 2.38 20 2.40
16 0.850 0.538 0.948- 55 1.69 37 2.35 17 2.36 7 2.37
17 0.104 0.543 0.826- 48 1.67 36 2.33 16 2.36 20 2.41
18 0.851 0.464 0.564- 20 2.36 40 2.36 2 2.38 5 2.38
19 0.845 0.229 0.942- 57 1.69 21 2.36 41 2.36 1 2.39
20 0.100 0.467 0.692- 18 2.36 38 2.36 15 2.40 17 2.41
21 0.096 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.40
22 0.349 0.308 0.064- 33 2.37 24 2.37 3 2.37 39 2.39
23 0.349 0.386 0.443- 4 2.35 25 2.35 32 2.37 38 2.38
24 0.599 0.308 0.192- 25 2.37 22 2.37 1 2.37 31 2.39
25 0.600 0.384 0.319- 2 2.35 30 2.35 23 2.35 24 2.37
26 0.355 0.538 0.430- 43 1.70 27 2.34 6 2.34 38 2.37
27 0.608 0.539 0.309- 52 1.69 26 2.34 5 2.35 30 2.37
28 0.352 0.459 0.069- 36 2.34 9 2.35 33 2.35 30 2.35
29 0.345 0.230 0.442- 45 1.69 31 2.36 10 2.36 32 2.40
30 0.602 0.459 0.194- 25 2.35 28 2.35 7 2.35 27 2.37
31 0.595 0.229 0.314- 54 1.69 29 2.36 8 2.36 24 2.39
32 0.349 0.308 0.565- 34 2.36 14 2.36 23 2.37 29 2.40
33 0.350 0.384 0.939- 28 2.35 35 2.35 15 2.35 22 2.37
34 0.599 0.308 0.693- 12 2.36 32 2.36 35 2.37 41 2.39
35 0.599 0.386 0.813- 13 2.35 33 2.35 34 2.37 40 2.39
36 0.349 0.536 0.952- 47 1.69 17 2.33 37 2.34 28 2.34
37 0.597 0.539 0.826- 56 1.69 36 2.34 16 2.35 40 2.39
38 0.350 0.464 0.564- 40 2.36 20 2.36 26 2.37 23 2.38
39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.39
40 0.601 0.464 0.690- 38 2.36 18 2.36 37 2.39 35 2.39
41 0.595 0.230 0.815- 58 1.69 39 2.36 19 2.36 34 2.39
42 0.603 0.659 0.739- 77 1.59 75 1.60 56 1.62 74 1.81
43 0.357 0.593 0.519- 11 1.61 26 1.70
44 0.111 0.590 0.212- 59 1.01 6 1.69
45 0.335 0.178 0.541- 68 1.01 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.364 0.589 0.046- 62 1.01 36 1.69
48 0.142 0.603 0.769- 63 0.97 17 1.67
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.085 0.179 0.714- 65 1.01 21 1.69
51 0.857 0.592 0.533- 66 0.98 5 1.68
52 0.614 0.591 0.213- 67 1.01 27 1.69
53 0.834 0.178 0.541- 60 1.01 8 1.69
54 0.585 0.178 0.216- 69 1.00 31 1.69
55 0.861 0.590 0.044- 70 1.01 16 1.69
56 0.594 0.595 0.743- 42 1.62 37 1.69
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.584 0.179 0.715- 72 1.01 41 1.69
59 0.012 0.593 0.150- 44 1.01
60 0.933 0.175 0.601- 53 1.01
61 0.183 0.174 0.156- 46 1.00
62 0.264 0.594 0.105- 47 1.01
63 0.052 0.620 0.720- 48 0.97
64 0.933 0.174 0.101- 57 1.00
65 0.184 0.176 0.654- 50 1.01
66 0.941 0.621 0.520- 51 0.98
67 0.514 0.594 0.152- 52 1.01
68 0.434 0.175 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 0.174 0.101- 49 1.00
72 0.684 0.175 0.654- 58 1.01
73 0.431 0.753 0.657- 79 0.98
74 0.473 0.688 0.617- 80 1.44 11 1.79 42 1.81
75 0.796 0.680 0.717- 42 1.60
76 0.312 0.680 0.385- 11 1.60
77 0.540 0.683 0.867- 42 1.59
78 0.126 0.670 0.573- 11 1.61
79 0.430 0.792 0.666- 73 0.98
80 0.599 0.700 0.522- 74 1.44
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)
0.849111880 0.307624990 0.063514890
0.849847080 0.385168240 0.443810520
0.099055460 0.307436780 0.192093190
0.099090090 0.383564740 0.318369660
0.856305380 0.540613550 0.436826020
0.102986620 0.537644780 0.307409270
0.849820080 0.458911370 0.066139960
0.845333710 0.229700140 0.441950340
0.099880050 0.458668840 0.191791120
0.095165770 0.228955680 0.314084420
0.316798310 0.655376580 0.520564710
0.849399520 0.307981070 0.565569840
0.849459080 0.384168980 0.938242590
0.099342360 0.308945580 0.693400950
0.100082270 0.387393170 0.813624800
0.849995240 0.537713800 0.948104410
0.103725920 0.542596600 0.825592750
0.850963330 0.463843270 0.563554900
0.845321600 0.228949160 0.942392810
0.099765530 0.466517230 0.691680850
0.095524240 0.229958790 0.815206870
0.349128730 0.307644670 0.063574330
0.349044030 0.385616830 0.443379760
0.599096240 0.307708560 0.192118280
0.599908170 0.383787700 0.318941500
0.354892120 0.537979230 0.429740760
0.607758540 0.538924340 0.309109800
0.351554760 0.458529860 0.068682130
0.345230340 0.229564610 0.441740340
0.601742570 0.459478300 0.193921120
0.595349450 0.229274930 0.314167830
0.348903770 0.308076040 0.565156310
0.350106660 0.384357330 0.939028450
0.599033000 0.308369550 0.692827680
0.599458520 0.386294170 0.813392730
0.349425030 0.536407040 0.951794480
0.597087020 0.538780680 0.825505360
0.349721860 0.464297210 0.564145680
0.345510570 0.228924580 0.942536130
0.600518070 0.464462710 0.690333450
0.595325100 0.229644190 0.814961620
0.602604090 0.658906110 0.739271380
0.357317510 0.593110790 0.518627110
0.111393620 0.590137360 0.211616900
0.334570650 0.178056030 0.540598330
0.084208670 0.177126550 0.216147800
0.364467030 0.589149990 0.046294890
0.142220280 0.602773000 0.768608850
0.334346760 0.177269000 0.040910310
0.084557340 0.179169710 0.714378250
0.857469400 0.592481490 0.533156820
0.613664470 0.591401760 0.213358490
0.834311540 0.178254860 0.540926780
0.584574160 0.177524380 0.216054280
0.861070330 0.590246230 0.044077840
0.593801630 0.595174700 0.742991160
0.834475520 0.177297140 0.040753220
0.584453570 0.178664650 0.714697450
0.012163910 0.593172630 0.150261690
0.933430900 0.175242300 0.601332230
0.183112890 0.173833070 0.155789010
0.263890610 0.593625360 0.105409010
0.052350310 0.620007720 0.720473750
0.933344010 0.173955700 0.101127520
0.183950200 0.175730940 0.654306950
0.940505710 0.621087970 0.519732320
0.513626670 0.593695560 0.152392550
0.433618210 0.174843770 0.600979700
0.683448910 0.174181950 0.155698210
0.762102100 0.594016910 0.104937820
0.433251590 0.174028880 0.101270990
0.683693790 0.175448320 0.654424150
0.431327190 0.753317180 0.656715430
0.473069320 0.687698170 0.616888010
0.796359940 0.679797010 0.716746670
0.311864560 0.679823570 0.384938950
0.539925950 0.682573720 0.867307020
0.126141430 0.669733610 0.573269890
0.430099530 0.791883390 0.666377800
0.599490380 0.700136950 0.522419210
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)
0.84911188 0.30762499 0.06351489
0.84984708 0.38516824 0.44381052
0.09905546 0.30743678 0.19209319
0.09909009 0.38356474 0.31836966
0.85630538 0.54061355 0.43682602
0.10298662 0.53764478 0.30740927
0.84982008 0.45891137 0.06613996
0.84533371 0.22970014 0.44195034
0.09988005 0.45866884 0.19179112
0.09516577 0.22895568 0.31408442
0.31679831 0.65537658 0.52056471
0.84939952 0.30798107 0.56556984
0.84945908 0.38416898 0.93824259
0.09934236 0.30894558 0.69340095
0.10008227 0.38739317 0.81362480
0.84999524 0.53771380 0.94810441
0.10372592 0.54259660 0.82559275
0.85096333 0.46384327 0.56355490
0.84532160 0.22894916 0.94239281
0.09976553 0.46651723 0.69168085
0.09552424 0.22995879 0.81520687
0.34912873 0.30764467 0.06357433
0.34904403 0.38561683 0.44337976
0.59909624 0.30770856 0.19211828
0.59990817 0.38378770 0.31894150
0.35489212 0.53797923 0.42974076
0.60775854 0.53892434 0.30910980
0.35155476 0.45852986 0.06868213
0.34523034 0.22956461 0.44174034
0.60174257 0.45947830 0.19392112
0.59534945 0.22927493 0.31416783
0.34890377 0.30807604 0.56515631
0.35010666 0.38435733 0.93902845
0.59903300 0.30836955 0.69282768
0.59945852 0.38629417 0.81339273
0.34942503 0.53640704 0.95179448
0.59708702 0.53878068 0.82550536
0.34972186 0.46429721 0.56414568
0.34551057 0.22892458 0.94253613
0.60051807 0.46446271 0.69033345
0.59532510 0.22964419 0.81496162
0.60260409 0.65890611 0.73927138
0.35731751 0.59311079 0.51862711
0.11139362 0.59013736 0.21161690
0.33457065 0.17805603 0.54059833
0.08420867 0.17712655 0.21614780
0.36446703 0.58914999 0.04629489
0.14222028 0.60277300 0.76860885
0.33434676 0.17726900 0.04091031
0.08455734 0.17916971 0.71437825
0.85746940 0.59248149 0.53315682
0.61366447 0.59140176 0.21335849
0.83431154 0.17825486 0.54092678
0.58457416 0.17752438 0.21605428
0.86107033 0.59024623 0.04407784
0.59380163 0.59517470 0.74299116
0.83447552 0.17729714 0.04075322
0.58445357 0.17866465 0.71469745
0.01216391 0.59317263 0.15026169
0.93343090 0.17524230 0.60133223
0.18311289 0.17383307 0.15578901
0.26389061 0.59362536 0.10540901
0.05235031 0.62000772 0.72047375
0.93334401 0.17395570 0.10112752
0.18395020 0.17573094 0.65430695
0.94050571 0.62108797 0.51973232
0.51362667 0.59369556 0.15239255
0.43361821 0.17484377 0.60097970
0.68344891 0.17418195 0.15569821
0.76210210 0.59401691 0.10493782
0.43325159 0.17402888 0.10127099
0.68369379 0.17544832 0.65442415
0.43132719 0.75331718 0.65671543
0.47306932 0.68769817 0.61688801
0.79635994 0.67979701 0.71674667
0.31186456 0.67982357 0.38493895
0.53992595 0.68257372 0.86730702
0.12614143 0.66973361 0.57326989
0.43009953 0.79188339 0.66637780
0.59949038 0.70013695 0.52241921
position of ions in cartesian coordinates (Angst):
6.50682925 7.79097202 0.68832738
6.51246316 9.75484788 4.80969000
0.75907190 7.78620538 2.08176384
0.75933727 9.71423732 3.45025478
6.56195376 13.69168689 4.73399715
0.78919677 13.61649923 3.33147419
6.51225626 11.62248114 0.71677594
6.47787675 5.81743169 4.78953074
0.76539081 11.61633878 2.07849023
0.72926481 5.79857734 3.40381452
2.42765713 16.59819834 5.64149511
6.50903346 7.79999018 6.12922740
6.50948988 9.72954042 10.16797889
0.76127044 7.82441755 7.51456638
0.76694044 9.81119690 8.81746350
6.51359852 13.61824724 10.27485400
0.79486210 13.74191001 8.94716329
6.52101709 11.74738742 6.10739098
6.47778395 5.79841222 10.21295590
0.76451323 11.81510867 7.49592521
0.73201180 5.82398231 8.83460880
2.67540837 7.79147044 0.68897154
2.67475931 9.76620896 4.80502174
4.59093440 7.79308853 2.08203575
4.59715630 9.71988405 3.45645196
2.71957380 13.62496957 4.65721235
4.65731447 13.64890562 3.34990327
2.69399928 11.61281894 0.74432610
2.64553462 5.81399923 4.78725492
4.61121349 11.63683932 2.10157360
4.56222237 5.80666273 3.40471846
2.67368448 7.80239540 6.12474587
2.68290235 9.73431061 10.17649546
4.59044978 7.80982890 7.50835370
4.59371058 9.78336341 8.81494850
2.67767895 13.58515198 10.31484425
4.57553754 13.64526726 8.94621622
2.67995359 11.75888400 6.11379341
2.64768205 5.79778970 10.21450910
4.60183002 11.76307549 7.48132308
4.56203577 5.81601468 8.83195097
4.61781540 16.68758792 8.01167616
2.73815981 15.02124249 5.62049683
0.85362045 14.94593681 2.29334737
2.56384835 4.50948263 5.85860466
0.64529946 4.48594243 2.34244991
2.79294730 14.92093048 0.50170976
1.08984823 15.26594955 8.32961395
2.56213266 4.48955015 0.44335567
0.64797135 4.53768791 7.74190283
6.57087376 15.00530471 5.77795908
4.70257220 14.97795925 2.31222143
6.39341276 4.51451824 5.86216416
4.47965025 4.49601795 2.34143641
6.59846805 14.94869407 0.47768301
4.55036127 15.07351349 8.05198838
6.39466936 4.49026283 0.44165324
4.47872615 4.52489666 7.74536209
0.09321326 15.02280866 1.62842500
7.15297433 4.43822154 6.51679372
1.40321239 4.40253110 1.68832601
2.02222013 15.03427459 1.14234485
0.40116566 15.70243952 7.80796135
7.15230848 4.40563685 1.09594523
1.40962878 4.45059693 7.09089454
7.20718931 15.72979815 5.63247428
3.93597253 15.03605249 1.65151769
3.32285971 4.42812829 6.51297326
5.23733734 4.41136690 1.68734198
5.84006460 15.04419107 1.13723844
3.32005026 4.40749022 1.09750005
5.23921388 4.44343924 7.09216466
3.30530339 19.07866156 7.11699586
3.62517751 17.41678139 6.68537576
6.10258586 17.21667503 7.76757002
2.38984931 17.21734770 4.17168349
4.13750655 17.28699855 9.39923168
0.96663439 16.96180735 6.21267485
3.29589571 20.05539711 7.22170948
4.59395473 17.73180842 5.66159281
--------------------------------------------------------------------------------------------------------
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 810230. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9215. 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 2364
Maximum index for augmentation-charges 4214 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) : 0.2100220E+04 (-0.1160279E+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 = 23405.97204303
-Hartree energ DENC = -37584.73049290
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.33318162
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03248850
eigenvalues EBANDS = -531.40930940
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2100.22028673 eV
energy without entropy = 2100.25277523 energy(sigma->0) = 2100.23111623
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.2239504E+04 (-0.2152218E+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 = 23405.97204303
-Hartree energ DENC = -37584.73049290
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.33318162
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00672062
eigenvalues EBANDS = -2770.95291150
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.28410624 eV
energy without entropy = -139.29082687 energy(sigma->0) = -139.28634645
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.3231993E+03 (-0.3200380E+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 = 23405.97204303
-Hartree energ DENC = -37584.73049290
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.33318162
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00339116
eigenvalues EBANDS = -3094.14891591
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -462.48344012 eV
energy without entropy = -462.48683128 energy(sigma->0) = -462.48457050
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.1225241E+02 (-0.1219916E+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 = 23405.97204303
-Hartree energ DENC = -37584.73049290
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.33318162
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00358976
eigenvalues EBANDS = -3106.40152794
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -474.73585354 eV
energy without entropy = -474.73944331 energy(sigma->0) = -474.73705013
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) :-0.4596802E+00 (-0.4591402E+00)
number of electron 325.9999947 magnetization
augmentation part 11.8186536 magnetization
Broyden mixing:
rms(total) = 0.41979E+01 rms(broyden)= 0.41938E+01
rms(prec ) = 0.43526E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23405.97204303
-Hartree energ DENC = -37584.73049290
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.33318162
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00359873
eigenvalues EBANDS = -3106.86121707
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.19553370 eV
energy without entropy = -475.19913243 energy(sigma->0) = -475.19673328
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.2927710E+02 (-0.1257491E+02)
number of electron 325.9999943 magnetization
augmentation part 9.4736439 magnetization
Broyden mixing:
rms(total) = 0.24777E+01 rms(broyden)= 0.24768E+01
rms(prec ) = 0.25044E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0678
1.0678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23405.97204303
-Hartree energ DENC = -37975.73086424
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.18270057
PAW double counting = 19859.90396819 -19190.43146112
entropy T*S EENTRO = 0.00417137
eigenvalues EBANDS = -2705.70086207
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.91843006 eV
energy without entropy = -445.92260143 energy(sigma->0) = -445.91982052
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1760
total energy-change (2. order) :-0.1833563E+00 (-0.1615910E+01)
number of electron 325.9999943 magnetization
augmentation part 8.9102393 magnetization
Broyden mixing:
rms(total) = 0.10499E+01 rms(broyden)= 0.10497E+01
rms(prec ) = 0.10750E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1953
1.1953 1.1953
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23405.97204303
-Hartree energ DENC = -38043.10331592
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.01707333
PAW double counting = 28156.19530928 -27486.72802910
entropy T*S EENTRO = 0.00343603
eigenvalues EBANDS = -2644.34017727
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.10178641 eV
energy without entropy = -446.10522244 energy(sigma->0) = -446.10293175
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) : 0.5060982E+00 (-0.1873279E+00)
number of electron 325.9999945 magnetization
augmentation part 9.1430018 magnetization
Broyden mixing:
rms(total) = 0.44935E+00 rms(broyden)= 0.44931E+00
rms(prec ) = 0.46301E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4769
1.0397 1.0397 2.3514
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23405.97204303
-Hartree energ DENC = -38055.97156315
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.84915136
PAW double counting = 31435.41179845 -30765.67451714
entropy T*S EENTRO = 0.00325902
eigenvalues EBANDS = -2633.06773398
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.59568820 eV
energy without entropy = -445.59894722 energy(sigma->0) = -445.59677454
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) : 0.5546625E-01 (-0.5280171E-01)
number of electron 325.9999945 magnetization
augmentation part 9.1959832 magnetization
Broyden mixing:
rms(total) = 0.83630E-01 rms(broyden)= 0.83601E-01
rms(prec ) = 0.88997E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4434
2.5118 1.0920 1.0920 1.0778
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23405.97204303
-Hartree energ DENC = -38103.33334542
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.07905978
PAW double counting = 34490.73940353 -33821.24856550
entropy T*S EENTRO = 0.00328893
eigenvalues EBANDS = -2589.63398052
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.54022195 eV
energy without entropy = -445.54351089 energy(sigma->0) = -445.54131826
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) :-0.9246744E-02 (-0.1293593E-01)
number of electron 325.9999945 magnetization
augmentation part 9.1516279 magnetization
Broyden mixing:
rms(total) = 0.50595E-01 rms(broyden)= 0.50552E-01
rms(prec ) = 0.54316E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4607
2.3864 1.7634 1.0007 1.0765 1.0765
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23405.97204303
-Hartree energ DENC = -38113.74936094
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.81345899
PAW double counting = 34869.29395021 -34199.75207873
entropy T*S EENTRO = 0.00327856
eigenvalues EBANDS = -2580.01263402
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.54946870 eV
energy without entropy = -445.55274725 energy(sigma->0) = -445.55056155
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2064
total energy-change (2. order) :-0.4110184E-02 (-0.2128130E-02)
number of electron 325.9999945 magnetization
augmentation part 9.1683476 magnetization
Broyden mixing:
rms(total) = 0.18369E-01 rms(broyden)= 0.18352E-01
rms(prec ) = 0.22254E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4555
2.5557 1.9134 1.1747 0.9875 1.0510 1.0510
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23405.97204303
-Hartree energ DENC = -38112.10621951
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.65240033
PAW double counting = 34705.47128195 -34035.80414696
entropy T*S EENTRO = 0.00326154
eigenvalues EBANDS = -2581.62407348
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.55357888 eV
energy without entropy = -445.55684042 energy(sigma->0) = -445.55466606
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.2494262E-02 (-0.6052924E-03)
number of electron 325.9999945 magnetization
augmentation part 9.1703672 magnetization
Broyden mixing:
rms(total) = 0.10930E-01 rms(broyden)= 0.10926E-01
rms(prec ) = 0.14336E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4974
2.7915 2.4190 0.9415 1.1130 1.1130 1.0520 1.0520
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23405.97204303
-Hartree energ DENC = -38114.87125083
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.83694977
PAW double counting = 34717.25914001 -34047.59937909
entropy T*S EENTRO = 0.00326063
eigenvalues EBANDS = -2579.03871088
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.55607314 eV
energy without entropy = -445.55933378 energy(sigma->0) = -445.55716002
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.2466949E-02 (-0.3019439E-03)
number of electron 325.9999945 magnetization
augmentation part 9.1646506 magnetization
Broyden mixing:
rms(total) = 0.65848E-02 rms(broyden)= 0.65778E-02
rms(prec ) = 0.90897E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4147
2.6961 2.2696 1.1210 1.0452 1.0937 1.0937 0.9991 0.9991
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23405.97204303
-Hartree energ DENC = -38116.49549504
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.92897529
PAW double counting = 34702.62057240 -34032.95130506
entropy T*S EENTRO = 0.00325576
eigenvalues EBANDS = -2577.51846068
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.55854009 eV
energy without entropy = -445.56179585 energy(sigma->0) = -445.55962534
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) :-0.9142317E-03 (-0.5333969E-04)
number of electron 325.9999945 magnetization
augmentation part 9.1669958 magnetization
Broyden mixing:
rms(total) = 0.48139E-02 rms(broyden)= 0.48119E-02
rms(prec ) = 0.73691E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3988
2.7776 2.1506 1.6829 1.0234 1.0234 1.1174 1.1174 0.9723 0.7241
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23405.97204303
-Hartree energ DENC = -38116.33518156
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.92302578
PAW double counting = 34696.27781903 -34026.61182469
entropy T*S EENTRO = 0.00325588
eigenvalues EBANDS = -2577.67046600
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.55945432 eV
energy without entropy = -445.56271020 energy(sigma->0) = -445.56053961
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.2046927E-02 (-0.4575107E-04)
number of electron 325.9999945 magnetization
augmentation part 9.1669931 magnetization
Broyden mixing:
rms(total) = 0.29450E-02 rms(broyden)= 0.29424E-02
rms(prec ) = 0.49297E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5044
3.4490 2.4240 2.2659 1.0020 1.0020 1.0577 1.0577 1.1394 0.8817 0.7640
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23405.97204303
-Hartree energ DENC = -38116.63867795
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.94814624
PAW double counting = 34687.13095304 -34017.47511416
entropy T*S EENTRO = 0.00325559
eigenvalues EBANDS = -2577.38398124
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.56150125 eV
energy without entropy = -445.56475684 energy(sigma->0) = -445.56258645
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.2404373E-02 (-0.4272002E-04)
number of electron 325.9999945 magnetization
augmentation part 9.1675641 magnetization
Broyden mixing:
rms(total) = 0.27864E-02 rms(broyden)= 0.27850E-02
rms(prec ) = 0.35300E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5469
4.0022 2.6091 2.2861 1.0137 1.0137 1.0683 1.0683 1.0951 1.0951 0.8823
0.8823
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23405.97204303
-Hartree energ DENC = -38116.64898110
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.95667036
PAW double counting = 34676.58703952 -34006.93212912
entropy T*S EENTRO = 0.00325413
eigenvalues EBANDS = -2577.38367665
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.56390562 eV
energy without entropy = -445.56715975 energy(sigma->0) = -445.56499033
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.1085755E-02 (-0.3321728E-04)
number of electron 325.9999945 magnetization
augmentation part 9.1688163 magnetization
Broyden mixing:
rms(total) = 0.19323E-02 rms(broyden)= 0.19303E-02
rms(prec ) = 0.23385E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5796
4.4065 2.6587 2.3584 1.2889 1.2889 1.0190 1.0190 1.1437 0.9916 0.9916
0.8941 0.8941
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23405.97204303
-Hartree energ DENC = -38116.37224074
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.95178868
PAW double counting = 34680.97212595 -34011.31498198
entropy T*S EENTRO = 0.00325393
eigenvalues EBANDS = -2577.65885445
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.56499138 eV
energy without entropy = -445.56824531 energy(sigma->0) = -445.56607602
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.5874346E-03 (-0.1301295E-04)
number of electron 325.9999945 magnetization
augmentation part 9.1686298 magnetization
Broyden mixing:
rms(total) = 0.18423E-02 rms(broyden)= 0.18406E-02
rms(prec ) = 0.20393E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6476
5.3803 2.7635 2.3278 2.0846 0.9992 0.9992 1.0165 1.0165 1.1517 0.9984
0.9984 0.8416 0.8416
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23405.97204303
-Hartree energ DENC = -38116.08614765
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.95038884
PAW double counting = 34691.78917845 -34022.13162524
entropy T*S EENTRO = 0.00325416
eigenvalues EBANDS = -2577.94454461
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.56557881 eV
energy without entropy = -445.56883297 energy(sigma->0) = -445.56666353
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1648
total energy-change (2. order) :-0.1902928E-03 (-0.4485838E-05)
number of electron 325.9999945 magnetization
augmentation part 9.1680510 magnetization
Broyden mixing:
rms(total) = 0.15170E-02 rms(broyden)= 0.15167E-02
rms(prec ) = 0.16443E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6682
6.0302 3.0019 2.3415 2.3415 1.0555 1.0555 0.9251 0.9251 0.9699 0.9699
0.9733 0.9733 0.8961 0.8961
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23405.97204303
-Hartree energ DENC = -38115.94363996
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.94984561
PAW double counting = 34694.18402852 -34024.52728534
entropy T*S EENTRO = 0.00325438
eigenvalues EBANDS = -2578.08588954
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.56576910 eV
energy without entropy = -445.56902348 energy(sigma->0) = -445.56685390
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1648
total energy-change (2. order) :-0.8074198E-04 (-0.3872416E-05)
number of electron 325.9999945 magnetization
augmentation part 9.1682856 magnetization
Broyden mixing:
rms(total) = 0.66522E-03 rms(broyden)= 0.66402E-03
rms(prec ) = 0.76105E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6835
6.5718 3.0779 2.4660 2.1509 1.0578 1.0578 0.9884 0.9884 0.9968 0.9968
1.0931 1.0931 0.9749 0.9749 0.7645
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23405.97204303
-Hartree energ DENC = -38115.78048906
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.94549053
PAW double counting = 34693.33986640 -34023.68176676
entropy T*S EENTRO = 0.00325452
eigenvalues EBANDS = -2578.24612270
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.56584985 eV
energy without entropy = -445.56910436 energy(sigma->0) = -445.56693469
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1208
total energy-change (2. order) :-0.5572737E-04 (-0.1013040E-05)
number of electron 325.9999945 magnetization
augmentation part 9.1681110 magnetization
Broyden mixing:
rms(total) = 0.36811E-03 rms(broyden)= 0.36780E-03
rms(prec ) = 0.45310E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6990
6.9936 3.0613 2.4115 2.4115 1.3896 1.3896 1.0409 1.0409 1.0241 1.0241
0.9130 0.9130 0.9565 0.8692 0.8726 0.8726
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23405.97204303
-Hartree energ DENC = -38115.71104215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.94702977
PAW double counting = 34692.76405952 -34023.10654506
entropy T*S EENTRO = 0.00325453
eigenvalues EBANDS = -2578.31657942
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.56590557 eV
energy without entropy = -445.56916011 energy(sigma->0) = -445.56699042
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1144
total energy-change (2. order) :-0.4358778E-04 (-0.3861763E-06)
number of electron 325.9999945 magnetization
augmentation part 9.1680529 magnetization
Broyden mixing:
rms(total) = 0.32696E-03 rms(broyden)= 0.32686E-03
rms(prec ) = 0.38264E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7254
7.3723 3.2765 2.5303 2.2004 1.8707 1.0161 1.0161 0.9936 0.9936 1.1838
1.1838 1.0622 1.0622 0.9356 0.9356 0.8494 0.8494
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23405.97204303
-Hartree energ DENC = -38115.60241701
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.94588590
PAW double counting = 34691.17662900 -34021.51874149
entropy T*S EENTRO = 0.00325446
eigenvalues EBANDS = -2578.42447727
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.56594916 eV
energy without entropy = -445.56920362 energy(sigma->0) = -445.56703398
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1160
total energy-change (2. order) :-0.2876322E-04 (-0.2346046E-06)
number of electron 325.9999945 magnetization
augmentation part 9.1680514 magnetization
Broyden mixing:
rms(total) = 0.22362E-03 rms(broyden)= 0.22355E-03
rms(prec ) = 0.25808E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7573
7.6028 3.5937 2.6189 2.2779 2.2779 1.0387 1.0387 1.3198 1.3198 0.9370
0.9370 1.0111 1.0111 1.0143 0.9894 0.9894 0.8272 0.8272
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23405.97204303
-Hartree energ DENC = -38115.51006237
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.94532839
PAW double counting = 34690.60806587 -34020.95037880
entropy T*S EENTRO = 0.00325443
eigenvalues EBANDS = -2578.51610269
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.56597792 eV
energy without entropy = -445.56923236 energy(sigma->0) = -445.56706274
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1104
total energy-change (2. order) :-0.1935865E-04 (-0.3904634E-06)
number of electron 325.9999945 magnetization
augmentation part 9.1680808 magnetization
Broyden mixing:
rms(total) = 0.21878E-03 rms(broyden)= 0.21855E-03
rms(prec ) = 0.23597E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7199
7.7205 3.7013 2.7471 2.2606 2.2606 1.0034 1.0034 1.1947 1.1947 0.9817
0.9817 1.0898 1.0898 0.9365 0.9365 0.8940 0.8940 0.9406 0.8473
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23405.97204303
-Hartree energ DENC = -38115.43222965
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.94481507
PAW double counting = 34690.46415079 -34020.80665668
entropy T*S EENTRO = 0.00325440
eigenvalues EBANDS = -2578.59324846
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.56599728 eV
energy without entropy = -445.56925169 energy(sigma->0) = -445.56708208
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.2961991E-05 (-0.9701385E-07)
number of electron 325.9999945 magnetization
augmentation part 9.1680808 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23405.97204303
-Hartree energ DENC = -38115.42340083
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.94503463
PAW double counting = 34690.49572503 -34020.83813424
entropy T*S EENTRO = 0.00325439
eigenvalues EBANDS = -2578.60239647
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.56600025 eV
energy without entropy = -445.56925464 energy(sigma->0) = -445.56708504
--------------------------------------------------------------------------------------------------------
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 -89.3075 2 -89.3447 3 -89.3046 4 -89.3198 5 -89.6701
6 -89.6271 7 -89.2195 8 -89.6591 9 -89.2220 10 -89.6542
11 -91.6263 12 -89.2672 13 -89.3243 14 -89.2863 15 -89.3975
16 -89.5791 17 -89.6004 18 -89.3476 19 -89.6485 20 -89.3855
21 -89.6609 22 -89.3014 23 -89.3673 24 -89.3077 25 -89.3227
26 -89.8407 27 -89.6105 28 -89.1818 29 -89.6637 30 -89.2221
31 -89.6530 32 -89.2752 33 -89.3270 34 -89.2766 35 -89.3753
36 -89.4971 37 -89.7989 38 -89.3906 39 -89.6472 40 -89.3973
41 -89.6573 42 -91.4139 43 -77.0173 44 -76.5084 45 -76.4703
46 -76.4722 47 -76.4309 48 -76.4655 49 -76.4717 50 -76.4749
51 -76.5188 52 -76.4838 53 -76.4629 54 -76.4709 55 -76.4843
56 -76.8334 57 -76.4729 58 -76.4650 59 -39.6900 60 -39.7764
61 -39.8074 62 -39.6839 63 -40.5478 64 -39.8070 65 -39.7801
66 -40.6313 67 -39.6373 68 -39.7844 69 -39.8067 70 -39.7027
71 -39.8077 72 -39.7731 73 -38.9316 74 -71.1394 75 -81.5027
76 -81.4703 77 -81.3303 78 -82.0472 79 -78.9041 80 -82.0180
E-fermi : -0.0976 XC(G=0): -5.5282 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.5893 2.00000
2 -26.2937 2.00000
3 -25.8557 2.00000
4 -25.5299 2.00000
5 -25.3473 2.00000
6 -23.1485 2.00000
7 -21.2755 2.00000
8 -21.2017 2.00000
9 -21.1586 2.00000
10 -21.0734 2.00000
11 -20.8572 2.00000
12 -20.7993 2.00000
13 -20.7541 2.00000
14 -20.7030 2.00000
15 -20.6787 2.00000
16 -20.6729 2.00000
17 -20.6719 2.00000
18 -20.6689 2.00000
19 -20.6647 2.00000
20 -20.2341 2.00000
21 -20.1729 2.00000
22 -20.1389 2.00000
23 -16.4073 2.00000
24 -11.8859 2.00000
25 -11.2812 2.00000
26 -11.0813 2.00000
27 -10.8202 2.00000
28 -10.7742 2.00000
29 -10.6208 2.00000
30 -10.3952 2.00000
31 -10.3241 2.00000
32 -10.2268 2.00000
33 -10.0953 2.00000
34 -9.9002 2.00000
35 -9.8830 2.00000
36 -9.7520 2.00000
37 -9.7462 2.00000
38 -9.6908 2.00000
39 -9.6287 2.00000
40 -9.6201 2.00000
41 -9.5318 2.00000
42 -9.3774 2.00000
43 -9.1936 2.00000
44 -9.1731 2.00000
45 -9.1563 2.00000
46 -9.0933 2.00000
47 -8.9492 2.00000
48 -8.9234 2.00000
49 -8.8771 2.00000
50 -8.6793 2.00000
51 -8.6382 2.00000
52 -8.6299 2.00000
53 -8.3617 2.00000
54 -8.3366 2.00000
55 -8.2318 2.00000
56 -8.1518 2.00000
57 -8.1276 2.00000
58 -8.0064 2.00000
59 -7.8735 2.00000
60 -7.7662 2.00000
61 -7.7432 2.00000
62 -7.5244 2.00000
63 -7.4787 2.00000
64 -7.4160 2.00000
65 -7.3497 2.00000
66 -7.3081 2.00000
67 -7.1842 2.00000
68 -7.1595 2.00000
69 -7.1158 2.00000
70 -6.8514 2.00000
71 -6.7950 2.00000
72 -6.6890 2.00000
73 -6.6109 2.00000
74 -6.5735 2.00000
75 -6.4851 2.00000
76 -6.4330 2.00000
77 -6.3866 2.00000
78 -6.3395 2.00000
79 -6.3314 2.00000
80 -6.3214 2.00000
81 -6.2698 2.00000
82 -6.1616 2.00000
83 -6.1456 2.00000
84 -6.0695 2.00000
85 -6.0544 2.00000
86 -5.9236 2.00000
87 -5.8637 2.00000
88 -5.7771 2.00000
89 -5.7183 2.00000
90 -5.6070 2.00000
91 -5.4670 2.00000
92 -5.3652 2.00000
93 -5.3355 2.00000
94 -5.2351 2.00000
95 -5.2135 2.00000
96 -5.1663 2.00000
97 -5.0944 2.00000
98 -5.0622 2.00000
99 -4.9270 2.00000
100 -4.8294 2.00000
101 -4.7971 2.00000
102 -4.7218 2.00000
103 -4.6161 2.00000
104 -4.5136 2.00000
105 -4.5053 2.00000
106 -4.4900 2.00000
107 -4.4838 2.00000
108 -4.3624 2.00000
109 -4.2989 2.00000
110 -4.2650 2.00000
111 -4.2334 2.00000
112 -4.2009 2.00000
113 -4.1789 2.00000
114 -4.1690 2.00000
115 -4.1502 2.00000
116 -4.0773 2.00000
117 -4.0584 2.00000
118 -4.0190 2.00000
119 -3.9849 2.00000
120 -3.8900 2.00000
121 -3.8770 2.00000
122 -3.7312 2.00000
123 -3.6966 2.00000
124 -3.6069 2.00000
125 -3.5921 2.00000
126 -3.4050 2.00000
127 -3.3150 2.00000
128 -3.2487 2.00000
129 -3.2431 2.00000
130 -3.2205 2.00000
131 -3.1293 2.00000
132 -3.0918 2.00000
133 -3.0596 2.00000
134 -3.0531 2.00000
135 -3.0350 2.00000
136 -3.0052 2.00000
137 -2.9833 2.00000
138 -2.7332 2.00000
139 -2.6908 2.00000
140 -2.6322 2.00000
141 -2.2628 2.00000
142 -2.2345 2.00000
143 -2.1209 2.00000
144 -2.0176 2.00000
145 -1.8873 2.00000
146 -1.8724 2.00000
147 -1.8507 2.00000
148 -1.8417 2.00000
149 -1.7705 2.00000
150 -1.7510 2.00000
151 -1.7393 2.00000
152 -1.7145 2.00000
153 -1.6974 2.00000
154 -1.6677 2.00000
155 -1.5049 2.00000
156 -1.4344 2.00000
157 -1.4047 2.00000
158 -1.3212 2.00000
159 -1.2368 2.00000
160 -1.0126 2.00000
161 -0.8940 2.00000
162 -0.5766 2.00366
163 -0.2643 1.99608
164 0.7549 -0.00000
165 1.1002 -0.00000
166 1.1156 -0.00000
167 1.1419 -0.00000
168 1.1688 -0.00000
169 1.1736 -0.00000
170 1.2970 -0.00000
171 1.3272 -0.00000
172 1.3612 -0.00000
173 1.4586 -0.00000
174 1.4915 -0.00000
175 1.6550 -0.00000
176 1.6895 -0.00000
177 1.7644 -0.00000
178 1.8398 -0.00000
179 1.9196 -0.00000
180 1.9992 -0.00000
181 2.1288 -0.00000
182 2.1424 -0.00000
183 2.5104 -0.00000
184 2.5132 -0.00000
185 2.6116 -0.00000
186 2.6233 -0.00000
187 2.7191 -0.00000
188 2.7573 -0.00000
189 2.8139 -0.00000
190 2.8791 -0.00000
191 2.9040 -0.00000
192 2.9230 -0.00000
193 2.9266 -0.00000
194 2.9638 -0.00000
195 3.0106 -0.00000
196 3.2732 -0.00000
197 3.2968 -0.00000
198 3.3456 -0.00000
199 3.4235 -0.00000
200 3.5019 -0.00000
201 3.5956 -0.00000
202 3.6578 -0.00000
203 3.6995 -0.00000
204 3.7236 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -26.5858 2.00000
2 -26.2985 2.00000
3 -25.8519 2.00000
4 -25.5296 2.00000
5 -25.3474 2.00000
6 -23.1475 2.00000
7 -21.1105 2.00000
8 -21.1060 2.00000
9 -21.0601 2.00000
10 -21.0452 2.00000
11 -21.0430 2.00000
12 -21.0121 2.00000
13 -21.0101 2.00000
14 -20.8537 2.00000
15 -20.8110 2.00000
16 -20.7455 2.00000
17 -20.3541 2.00000
18 -20.3524 2.00000
19 -20.3142 2.00000
20 -20.3113 2.00000
21 -20.3060 2.00000
22 -20.2842 2.00000
23 -16.4059 2.00000
24 -11.3878 2.00000
25 -11.3449 2.00000
26 -11.0498 2.00000
27 -10.8882 2.00000
28 -10.7406 2.00000
29 -10.5057 2.00000
30 -10.4029 2.00000
31 -10.3861 2.00000
32 -10.3318 2.00000
33 -10.2603 2.00000
34 -10.1907 2.00000
35 -10.1162 2.00000
36 -10.0460 2.00000
37 -9.8848 2.00000
38 -9.8319 2.00000
39 -9.8011 2.00000
40 -9.7352 2.00000
41 -9.5978 2.00000
42 -9.2962 2.00000
43 -9.2254 2.00000
44 -9.1982 2.00000
45 -9.0581 2.00000
46 -9.0092 2.00000
47 -8.9894 2.00000
48 -8.9396 2.00000
49 -8.8705 2.00000
50 -8.8679 2.00000
51 -8.7807 2.00000
52 -8.5810 2.00000
53 -8.3490 2.00000
54 -8.2324 2.00000
55 -8.1842 2.00000
56 -7.9865 2.00000
57 -7.9654 2.00000
58 -7.9289 2.00000
59 -7.8600 2.00000
60 -7.8206 2.00000
61 -7.6909 2.00000
62 -7.6560 2.00000
63 -7.5575 2.00000
64 -7.4981 2.00000
65 -7.2308 2.00000
66 -7.1074 2.00000
67 -7.0230 2.00000
68 -7.0210 2.00000
69 -6.9959 2.00000
70 -6.9796 2.00000
71 -6.7293 2.00000
72 -6.6745 2.00000
73 -6.4503 2.00000
74 -6.3845 2.00000
75 -6.3435 2.00000
76 -6.3084 2.00000
77 -6.2844 2.00000
78 -6.1850 2.00000
79 -6.1556 2.00000
80 -6.1042 2.00000
81 -6.0744 2.00000
82 -5.9790 2.00000
83 -5.8476 2.00000
84 -5.7663 2.00000
85 -5.6774 2.00000
86 -5.5820 2.00000
87 -5.5323 2.00000
88 -5.5283 2.00000
89 -5.4623 2.00000
90 -5.4419 2.00000
91 -5.4257 2.00000
92 -5.2875 2.00000
93 -5.2841 2.00000
94 -5.1595 2.00000
95 -5.1215 2.00000
96 -4.9874 2.00000
97 -4.9511 2.00000
98 -4.9409 2.00000
99 -4.8739 2.00000
100 -4.8638 2.00000
101 -4.8418 2.00000
102 -4.7880 2.00000
103 -4.7087 2.00000
104 -4.6651 2.00000
105 -4.6073 2.00000
106 -4.5412 2.00000
107 -4.5042 2.00000
108 -4.4445 2.00000
109 -4.4231 2.00000
110 -4.4003 2.00000
111 -4.3789 2.00000
112 -4.3249 2.00000
113 -4.2987 2.00000
114 -4.2561 2.00000
115 -4.1693 2.00000
116 -4.1054 2.00000
117 -3.9946 2.00000
118 -3.9890 2.00000
119 -3.9518 2.00000
120 -3.9031 2.00000
121 -3.8794 2.00000
122 -3.8460 2.00000
123 -3.7364 2.00000
124 -3.7066 2.00000
125 -3.5280 2.00000
126 -3.5230 2.00000
127 -3.5047 2.00000
128 -3.4791 2.00000
129 -3.3820 2.00000
130 -3.3536 2.00000
131 -3.2663 2.00000
132 -3.2147 2.00000
133 -3.0729 2.00000
134 -3.0582 2.00000
135 -3.0394 2.00000
136 -3.0320 2.00000
137 -2.9337 2.00000
138 -2.8983 2.00000
139 -2.8293 2.00000
140 -2.8045 2.00000
141 -2.6531 2.00000
142 -2.6463 2.00000
143 -2.6386 2.00000
144 -2.6291 2.00000
145 -2.5840 2.00000
146 -2.5035 2.00000
147 -2.4566 2.00000
148 -2.3191 2.00000
149 -2.2546 2.00000
150 -1.8742 2.00000
151 -1.8455 2.00000
152 -1.7811 2.00000
153 -1.7675 2.00000
154 -1.7306 2.00000
155 -1.7161 2.00000
156 -1.5951 2.00000
157 -1.5527 2.00000
158 -1.4950 2.00000
159 -1.4816 2.00000
160 -1.4395 2.00000
161 -1.4090 2.00000
162 -1.2785 2.00000
163 -1.2694 2.00000
164 0.8313 -0.00000
165 0.8341 -0.00000
166 1.3024 -0.00000
167 1.3154 -0.00000
168 1.7193 -0.00000
169 1.9419 -0.00000
170 1.9814 -0.00000
171 2.0308 -0.00000
172 2.0627 -0.00000
173 2.0891 -0.00000
174 2.1224 -0.00000
175 2.2683 -0.00000
176 2.2805 -0.00000
177 2.4493 -0.00000
178 2.4727 -0.00000
179 2.5901 -0.00000
180 2.5947 -0.00000
181 2.7059 -0.00000
182 2.7313 -0.00000
183 2.8119 -0.00000
184 2.8311 -0.00000
185 2.8489 -0.00000
186 2.8618 -0.00000
187 2.8753 -0.00000
188 2.8801 -0.00000
189 3.0395 -0.00000
190 3.0569 -0.00000
191 3.1067 -0.00000
192 3.1182 -0.00000
193 3.2636 -0.00000
194 3.2997 -0.00000
195 3.7612 -0.00000
196 3.8041 -0.00000
197 3.8197 -0.00000
198 3.8309 -0.00000
199 3.8779 -0.00000
200 3.9013 -0.00000
201 3.9459 -0.00000
202 3.9512 -0.00000
203 4.0386 -0.00000
204 4.1129 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -26.5888 2.00000
2 -26.2932 2.00000
3 -25.8552 2.00000
4 -25.5295 2.00000
5 -25.3470 2.00000
6 -23.1480 2.00000
7 -21.2740 2.00000
8 -21.1842 2.00000
9 -21.1770 2.00000
10 -21.0758 2.00000
11 -20.8585 2.00000
12 -20.7986 2.00000
13 -20.7512 2.00000
14 -20.7029 2.00000
15 -20.6786 2.00000
16 -20.6725 2.00000
17 -20.6715 2.00000
18 -20.6692 2.00000
19 -20.6648 2.00000
20 -20.2121 2.00000
21 -20.1931 2.00000
22 -20.1391 2.00000
23 -16.4072 2.00000
24 -11.6432 2.00000
25 -11.6110 2.00000
26 -11.1264 2.00000
27 -11.0671 2.00000
28 -10.8020 2.00000
29 -10.5112 2.00000
30 -10.3194 2.00000
31 -10.2245 2.00000
32 -9.8897 2.00000
33 -9.8536 2.00000
34 -9.8163 2.00000
35 -9.7605 2.00000
36 -9.7357 2.00000
37 -9.7193 2.00000
38 -9.6479 2.00000
39 -9.6239 2.00000
40 -9.6204 2.00000
41 -9.6166 2.00000
42 -9.5261 2.00000
43 -9.3819 2.00000
44 -9.2104 2.00000
45 -9.1955 2.00000
46 -9.1425 2.00000
47 -9.0912 2.00000
48 -8.9712 2.00000
49 -8.8886 2.00000
50 -8.7800 2.00000
51 -8.7699 2.00000
52 -8.6724 2.00000
53 -8.3316 2.00000
54 -8.3151 2.00000
55 -8.2770 2.00000
56 -8.1884 2.00000
57 -8.1444 2.00000
58 -7.9951 2.00000
59 -7.8281 2.00000
60 -7.7647 2.00000
61 -7.7458 2.00000
62 -7.7318 2.00000
63 -7.6313 2.00000
64 -7.4389 2.00000
65 -7.3300 2.00000
66 -7.2704 2.00000
67 -7.1129 2.00000
68 -7.0709 2.00000
69 -6.8475 2.00000
70 -6.8072 2.00000
71 -6.6826 2.00000
72 -6.6213 2.00000
73 -6.4828 2.00000
74 -6.3958 2.00000
75 -6.3540 2.00000
76 -6.3479 2.00000
77 -6.3339 2.00000
78 -6.3286 2.00000
79 -6.3120 2.00000
80 -6.2766 2.00000
81 -6.2135 2.00000
82 -6.1820 2.00000
83 -6.1404 2.00000
84 -6.1289 2.00000
85 -6.0090 2.00000
86 -5.9839 2.00000
87 -5.9324 2.00000
88 -5.7373 2.00000
89 -5.6662 2.00000
90 -5.6579 2.00000
91 -5.6203 2.00000
92 -5.5093 2.00000
93 -5.3959 2.00000
94 -5.3093 2.00000
95 -5.1802 2.00000
96 -5.0400 2.00000
97 -4.9634 2.00000
98 -4.9424 2.00000
99 -4.9153 2.00000
100 -4.9117 2.00000
101 -4.8946 2.00000
102 -4.8734 2.00000
103 -4.8062 2.00000
104 -4.7510 2.00000
105 -4.7147 2.00000
106 -4.5896 2.00000
107 -4.5712 2.00000
108 -4.4989 2.00000
109 -4.3471 2.00000
110 -4.3128 2.00000
111 -4.2807 2.00000
112 -4.2754 2.00000
113 -4.2522 2.00000
114 -4.2008 2.00000
115 -4.1024 2.00000
116 -4.0766 2.00000
117 -4.0481 2.00000
118 -4.0153 2.00000
119 -3.9743 2.00000
120 -3.9501 2.00000
121 -3.9127 2.00000
122 -3.8779 2.00000
123 -3.7007 2.00000
124 -3.6070 2.00000
125 -3.1653 2.00000
126 -3.1382 2.00000
127 -3.1118 2.00000
128 -3.1094 2.00000
129 -3.0591 2.00000
130 -3.0385 2.00000
131 -3.0223 2.00000
132 -2.9890 2.00000
133 -2.9529 2.00000
134 -2.9514 2.00000
135 -2.9460 2.00000
136 -2.9230 2.00000
137 -2.7257 2.00000
138 -2.6849 2.00000
139 -2.6619 2.00000
140 -2.5088 2.00000
141 -2.4746 2.00000
142 -2.4164 2.00000
143 -2.3239 2.00000
144 -2.2997 2.00000
145 -2.2554 2.00000
146 -2.2210 2.00000
147 -2.2004 2.00000
148 -1.8383 2.00000
149 -1.8039 2.00000
150 -1.7726 2.00000
151 -1.7601 2.00000
152 -1.6537 2.00000
153 -1.6367 2.00000
154 -1.5012 2.00000
155 -1.4761 2.00000
156 -1.2336 2.00000
157 -1.2088 2.00000
158 -1.1593 2.00000
159 -1.1169 2.00000
160 -0.8107 2.00001
161 -0.7702 2.00002
162 -0.7183 2.00010
163 -0.7118 2.00013
164 0.7700 -0.00000
165 0.8556 -0.00000
166 1.3922 -0.00000
167 1.4127 -0.00000
168 1.4655 -0.00000
169 1.4725 -0.00000
170 1.4797 -0.00000
171 1.5138 -0.00000
172 1.5286 -0.00000
173 1.5637 -0.00000
174 1.5828 -0.00000
175 1.6007 -0.00000
176 1.6201 -0.00000
177 1.6679 -0.00000
178 1.7624 -0.00000
179 1.9295 -0.00000
180 1.9523 -0.00000
181 2.0976 -0.00000
182 2.1197 -0.00000
183 2.2108 -0.00000
184 2.2299 -0.00000
185 2.2928 -0.00000
186 2.3240 -0.00000
187 2.4249 -0.00000
188 2.4725 -0.00000
189 2.5376 -0.00000
190 2.5767 -0.00000
191 2.7789 -0.00000
192 2.8645 -0.00000
193 2.8864 -0.00000
194 2.9257 -0.00000
195 2.9453 -0.00000
196 2.9710 -0.00000
197 3.0222 -0.00000
198 3.0349 -0.00000
199 3.4181 -0.00000
200 3.4843 -0.00000
201 3.5815 -0.00000
202 3.5917 -0.00000
203 3.6370 -0.00000
204 3.6568 -0.00000
k-point 4 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -26.5858 2.00000
2 -26.2989 2.00000
3 -25.8522 2.00000
4 -25.5298 2.00000
5 -25.3475 2.00000
6 -23.1478 2.00000
7 -21.1102 2.00000
8 -21.0997 2.00000
9 -21.0684 2.00000
10 -21.0321 2.00000
11 -21.0284 2.00000
12 -21.0271 2.00000
13 -21.0257 2.00000
14 -20.8562 2.00000
15 -20.8099 2.00000
16 -20.7428 2.00000
17 -20.3401 2.00000
18 -20.3394 2.00000
19 -20.3270 2.00000
20 -20.3231 2.00000
21 -20.3061 2.00000
22 -20.2843 2.00000
23 -16.4059 2.00000
24 -11.2206 2.00000
25 -11.1668 2.00000
26 -11.1110 2.00000
27 -11.0796 2.00000
28 -10.9223 2.00000
29 -10.7540 2.00000
30 -10.5778 2.00000
31 -10.5588 2.00000
32 -10.4395 2.00000
33 -10.1823 2.00000
34 -10.0261 2.00000
35 -10.0057 2.00000
36 -9.9038 2.00000
37 -9.6895 2.00000
38 -9.4852 2.00000
39 -9.4178 2.00000
40 -9.3840 2.00000
41 -9.3762 2.00000
42 -9.3542 2.00000
43 -9.3295 2.00000
44 -9.3163 2.00000
45 -9.2669 2.00000
46 -9.0902 2.00000
47 -9.0188 2.00000
48 -8.9539 2.00000
49 -8.8889 2.00000
50 -8.8627 2.00000
51 -8.8598 2.00000
52 -8.8337 2.00000
53 -8.7176 2.00000
54 -8.5723 2.00000
55 -8.3295 2.00000
56 -7.9424 2.00000
57 -7.8349 2.00000
58 -7.7671 2.00000
59 -7.7292 2.00000
60 -7.7138 2.00000
61 -7.7001 2.00000
62 -7.6943 2.00000
63 -7.6473 2.00000
64 -7.6010 2.00000
65 -7.4628 2.00000
66 -7.4385 2.00000
67 -6.9004 2.00000
68 -6.7497 2.00000
69 -6.6293 2.00000
70 -6.5706 2.00000
71 -6.5626 2.00000
72 -6.4663 2.00000
73 -6.4127 2.00000
74 -6.3770 2.00000
75 -6.3648 2.00000
76 -6.3347 2.00000
77 -6.2525 2.00000
78 -6.2252 2.00000
79 -6.1756 2.00000
80 -6.1274 2.00000
81 -6.0771 2.00000
82 -6.0519 2.00000
83 -6.0052 2.00000
84 -5.9841 2.00000
85 -5.8752 2.00000
86 -5.7669 2.00000
87 -5.6873 2.00000
88 -5.6600 2.00000
89 -5.5854 2.00000
90 -5.4362 2.00000
91 -5.4068 2.00000
92 -5.2859 2.00000
93 -5.1845 2.00000
94 -5.1381 2.00000
95 -5.0491 2.00000
96 -5.0417 2.00000
97 -4.9993 2.00000
98 -4.9833 2.00000
99 -4.8612 2.00000
100 -4.8118 2.00000
101 -4.7578 2.00000
102 -4.6911 2.00000
103 -4.6664 2.00000
104 -4.6567 2.00000
105 -4.6432 2.00000
106 -4.6210 2.00000
107 -4.6013 2.00000
108 -4.5377 2.00000
109 -4.4912 2.00000
110 -4.4088 2.00000
111 -4.3656 2.00000
112 -4.3188 2.00000
113 -4.1681 2.00000
114 -3.9913 2.00000
115 -3.8830 2.00000
116 -3.8679 2.00000
117 -3.8412 2.00000
118 -3.8376 2.00000
119 -3.8243 2.00000
120 -3.8007 2.00000
121 -3.6668 2.00000
122 -3.6469 2.00000
123 -3.6176 2.00000
124 -3.6146 2.00000
125 -3.5809 2.00000
126 -3.5640 2.00000
127 -3.5462 2.00000
128 -3.5327 2.00000
129 -3.4591 2.00000
130 -3.4334 2.00000
131 -3.3851 2.00000
132 -3.3562 2.00000
133 -3.1860 2.00000
134 -3.1782 2.00000
135 -3.1601 2.00000
136 -3.1524 2.00000
137 -3.0583 2.00000
138 -3.0377 2.00000
139 -2.9343 2.00000
140 -2.8709 2.00000
141 -2.8435 2.00000
142 -2.8206 2.00000
143 -2.6293 2.00000
144 -2.4660 2.00000
145 -2.4517 2.00000
146 -2.3946 2.00000
147 -2.3877 2.00000
148 -2.1414 2.00000
149 -2.1097 2.00000
150 -2.0586 2.00000
151 -2.0209 2.00000
152 -1.9959 2.00000
153 -1.9803 2.00000
154 -1.9686 2.00000
155 -1.9380 2.00000
156 -1.4916 2.00000
157 -1.4764 2.00000
158 -1.3836 2.00000
159 -1.3717 2.00000
160 -1.3119 2.00000
161 -1.2862 2.00000
162 -1.2773 2.00000
163 -1.2571 2.00000
164 1.5663 -0.00000
165 1.6018 -0.00000
166 1.6331 -0.00000
167 1.6529 -0.00000
168 1.6565 -0.00000
169 1.6740 -0.00000
170 1.6840 -0.00000
171 1.6913 -0.00000
172 1.7477 -0.00000
173 1.8072 -0.00000
174 1.8216 -0.00000
175 1.8654 -0.00000
176 1.8735 -0.00000
177 2.1852 -0.00000
178 2.2202 -0.00000
179 2.2354 -0.00000
180 2.2552 -0.00000
181 2.5673 -0.00000
182 2.5732 -0.00000
183 2.5847 -0.00000
184 2.6031 -0.00000
185 3.0757 -0.00000
186 3.1039 -0.00000
187 3.1490 -0.00000
188 3.1696 -0.00000
189 3.1801 -0.00000
190 3.2041 -0.00000
191 3.2503 -0.00000
192 3.3279 -0.00000
193 3.5958 -0.00000
194 3.6248 -0.00000
195 3.6389 -0.00000
196 3.6550 -0.00000
197 3.7161 -0.00000
198 3.7579 -0.00000
199 3.7779 -0.00000
200 3.8060 -0.00000
201 4.1771 -0.00000
202 4.2199 -0.00000
203 4.2582 -0.00000
204 4.2689 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.130 26.694 0.002 0.001 0.000 0.003 0.002 0.000
26.694 37.253 0.002 0.001 0.000 0.004 0.002 0.000
0.002 0.002 4.286 -0.000 -0.000 7.992 -0.001 -0.000
0.001 0.001 -0.000 4.286 -0.000 -0.001 7.992 -0.000
0.000 0.000 -0.000 -0.000 4.286 -0.000 -0.000 7.992
0.003 0.004 7.992 -0.001 -0.000 14.912 -0.001 -0.000
0.002 0.002 -0.001 7.992 -0.000 -0.001 14.913 -0.000
0.000 0.000 -0.000 -0.000 7.992 -0.000 -0.000 14.912
total augmentation occupancy for first ion, spin component: 1
5.546 -2.071 -0.008 0.043 -0.005 0.006 -0.013 0.002
-2.071 0.885 -0.014 -0.037 0.003 0.001 0.009 -0.001
-0.008 -0.014 2.958 0.008 0.006 -0.661 0.002 -0.002
0.043 -0.037 0.008 2.895 0.007 0.003 -0.650 -0.002
-0.005 0.003 0.006 0.007 2.917 -0.002 -0.002 -0.648
0.006 0.001 -0.661 0.003 -0.002 0.156 -0.001 0.001
-0.013 0.009 0.002 -0.650 -0.002 -0.001 0.153 0.000
0.002 -0.001 -0.002 -0.002 -0.648 0.001 0.000 0.153
------------------------ 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 29624.77218-35080.55433 28861.68856 89.92843 -33.30409 -43.55699
Hartree 34009.84825-28754.78801 32860.24931 26.31040 2.79719 17.55186
E(xc) -1328.69934 -1329.67898 -1327.33834 0.29954 -0.06193 -0.18564
Local -67891.90780 59562.22688-65944.86090 -110.67614 19.91523 7.25692
n-local 905.61158 903.12742 906.07958 0.14768 -2.08270 -1.04592
augment -25.28329 -19.21880 -23.78594 -0.64784 0.93923 2.83862
Kinetic 4562.87537 4552.44955 4502.69744 -5.59758 10.94860 14.72764
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 1.7735964 -21.8796212 -20.7136327 -0.2355225 -0.8484563 -2.4135242
in kB 1.3510498 -16.6669588 -15.7787587 -0.1794109 -0.6463177 -1.8385194
external PRESSURE = -10.3648892 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
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
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.352E+00 0.144E+03 0.340E+01 0.332E+00 -.145E+03 -.365E+01 0.219E-01 0.613E+00 0.192E+00 -.909E-07 -.153E-03 0.356E-04
-.185E+00 0.858E+02 -.286E+01 0.163E+00 -.862E+02 0.229E+01 0.961E-02 0.433E+00 0.649E+00 0.230E-05 -.748E-04 -.304E-04
-.241E+00 0.145E+03 -.273E+01 0.218E+00 -.145E+03 0.300E+01 0.306E-01 0.545E+00 -.211E+00 0.227E-06 -.171E-03 0.148E-04
0.418E+00 0.907E+02 -.231E+00 -.440E+00 -.903E+02 0.427E+00 0.268E-01 -.313E+00 -.243E+00 -.530E-05 -.686E-04 -.801E-05
0.256E+01 -.343E+02 0.564E+02 -.177E+01 0.335E+02 -.585E+02 -.785E+00 0.705E+00 0.213E+01 0.137E-04 -.286E-04 0.301E-04
0.129E+02 -.388E+02 -.307E+02 -.130E+02 0.374E+02 0.324E+02 0.763E-01 0.127E+01 -.179E+01 0.264E-05 -.291E-04 0.744E-04
-.754E+00 0.290E+02 0.190E+01 0.730E+00 -.286E+02 -.229E+01 0.315E-01 -.391E+00 0.284E+00 -.449E-05 0.118E-04 0.922E-05
-.284E+01 0.212E+03 0.510E+02 0.283E+01 -.211E+03 -.526E+02 0.136E-01 -.107E+01 0.164E+01 -.697E-05 0.124E-03 -.172E-03
0.251E+01 0.303E+02 -.941E+00 -.239E+01 -.299E+02 0.126E+01 -.147E+00 -.432E+00 -.256E+00 -.256E-05 0.138E-04 -.427E-05
-.278E+01 0.214E+03 -.496E+02 0.279E+01 -.212E+03 0.512E+02 0.578E-03 -.129E+01 -.163E+01 0.124E-04 0.929E-04 -.150E-04
0.660E+01 -.338E+03 0.256E+02 -.539E+01 0.336E+03 -.264E+02 -.980E+00 0.284E+01 0.936E+00 -.306E-03 0.489E-04 0.247E-03
-.453E+00 0.144E+03 0.314E+01 0.428E+00 -.144E+03 -.326E+01 0.300E-01 0.240E+00 0.656E-01 -.109E-05 -.875E-04 -.445E-04
-.574E+00 0.898E+02 0.739E+00 0.576E+00 -.894E+02 -.886E+00 0.202E-01 -.379E+00 0.214E+00 -.860E-06 -.438E-04 0.204E-04
-.304E+00 0.142E+03 -.458E+01 0.285E+00 -.142E+03 0.455E+01 0.253E-01 0.490E+00 0.105E+00 0.809E-06 -.733E-04 -.131E-04
0.236E+00 0.827E+02 0.362E+01 -.272E+00 -.833E+02 -.284E+01 0.369E-01 0.573E+00 -.894E+00 -.394E-05 -.583E-04 0.284E-04
-.403E+01 -.412E+02 0.344E+02 0.402E+01 0.400E+02 -.362E+02 0.123E+00 0.115E+01 0.177E+01 0.127E-04 -.555E-04 -.113E-03
0.221E+02 -.241E+02 -.324E+02 -.215E+02 0.240E+02 0.354E+02 -.559E+00 -.652E-01 -.288E+01 0.195E-04 0.189E-03 -.942E-04
-.862E+00 0.293E+02 0.134E+01 0.102E+01 -.287E+02 -.140E+01 -.151E+00 -.636E+00 -.317E-01 0.620E-05 0.103E-03 -.691E-05
-.279E+01 0.214E+03 0.501E+02 0.279E+01 -.213E+03 -.517E+02 0.144E-02 -.133E+01 0.164E+01 -.188E-05 0.189E-03 0.878E-04
0.232E+01 0.230E+02 -.450E+01 -.239E+01 -.226E+02 0.435E+01 0.829E-01 -.385E+00 0.266E+00 -.106E-04 0.109E-03 -.150E-04
-.284E+01 0.212E+03 -.515E+02 0.284E+01 -.211E+03 0.533E+02 0.235E-02 -.105E+01 -.178E+01 0.759E-05 0.277E-03 0.157E-03
-.815E-01 0.144E+03 0.343E+01 0.686E-01 -.145E+03 -.369E+01 0.122E-01 0.548E+00 0.203E+00 -.104E-05 -.157E-03 0.345E-04
0.190E+00 0.865E+02 -.307E+01 -.184E+00 -.869E+02 0.246E+01 0.104E-01 0.431E+00 0.699E+00 -.228E-05 -.821E-04 -.308E-04
-.320E+00 0.144E+03 -.279E+01 0.285E+00 -.145E+03 0.305E+01 0.353E-01 0.600E+00 -.201E+00 -.166E-05 -.176E-03 0.104E-04
-.251E+00 0.906E+02 -.429E-01 0.308E+00 -.902E+02 0.271E+00 -.572E-01 -.304E+00 -.287E+00 0.583E-05 -.596E-04 -.109E-04
-.442E+00 -.557E+01 0.480E+02 0.703E+00 0.327E+01 -.515E+02 -.281E+00 0.246E+01 0.370E+01 -.120E-04 -.177E-03 -.123E-03
-.101E+02 -.435E+02 -.325E+02 0.993E+01 0.422E+02 0.343E+02 0.234E+00 0.124E+01 -.184E+01 -.581E-05 -.129E-03 0.131E-03
0.370E+00 0.333E+02 0.818E+00 -.443E+00 -.325E+02 -.147E+01 0.868E-01 -.886E+00 0.616E+00 0.425E-05 0.238E-04 0.165E-04
-.265E+01 0.212E+03 0.507E+02 0.264E+01 -.211E+03 -.523E+02 0.144E-01 -.106E+01 0.171E+01 0.270E-05 0.138E-03 -.188E-03
-.184E+01 0.294E+02 -.232E+01 0.186E+01 -.290E+02 0.259E+01 0.316E-01 -.407E+00 -.253E+00 0.526E-05 0.172E-04 -.478E-05
-.271E+01 0.213E+03 -.498E+02 0.269E+01 -.212E+03 0.514E+02 0.111E-01 -.127E+01 -.161E+01 -.320E-06 0.708E-04 -.223E-04
-.123E+00 0.144E+03 0.354E+01 0.855E-01 -.144E+03 -.358E+01 0.346E-01 0.306E+00 -.309E-01 0.213E-06 -.955E-04 -.417E-04
0.621E+00 0.902E+02 0.902E+00 -.602E+00 -.899E+02 -.103E+01 -.380E-01 -.330E+00 0.202E+00 0.885E-06 -.529E-04 0.184E-04
-.166E+00 0.143E+03 -.404E+01 0.145E+00 -.143E+03 0.410E+01 0.147E-01 0.404E+00 0.193E-02 -.353E-05 -.779E-04 -.839E-05
-.287E+00 0.852E+02 0.294E+01 0.303E+00 -.857E+02 -.228E+01 -.204E-01 0.485E+00 -.767E+00 0.277E-05 -.647E-04 0.273E-04
0.963E+01 -.303E+02 0.296E+02 -.101E+02 0.290E+02 -.314E+02 0.565E+00 0.120E+01 0.191E+01 -.601E-05 0.112E-03 -.114E-04
-.781E+01 -.566E+01 -.445E+02 0.793E+01 0.348E+01 0.483E+02 -.542E-01 0.229E+01 -.392E+01 0.691E-05 -.225E-03 0.180E-03
0.184E+01 0.326E+02 -.418E-01 -.183E+01 -.323E+02 0.798E-01 -.240E-01 -.539E+00 -.832E-01 -.287E-05 0.795E-04 -.148E-05
-.280E+01 0.214E+03 0.501E+02 0.279E+01 -.213E+03 -.517E+02 0.829E-02 -.133E+01 0.165E+01 0.120E-04 0.189E-03 0.797E-04
-.242E+01 0.306E+02 -.168E+01 0.239E+01 -.303E+02 0.162E+01 0.196E-01 -.342E+00 0.187E+00 0.104E-04 0.732E-04 -.160E-04
-.271E+01 0.213E+03 -.515E+02 0.270E+01 -.212E+03 0.532E+02 0.113E-01 -.111E+01 -.170E+01 -.778E-05 0.252E-03 0.135E-03
0.145E+02 -.337E+03 -.464E+02 -.142E+02 0.335E+03 0.481E+02 -.353E+00 0.166E+01 -.180E+01 0.225E-03 0.152E-03 -.166E-03
-.152E+02 -.177E+03 0.221E+02 0.235E+02 0.166E+03 -.543E+01 -.856E+01 0.108E+02 -.168E+02 -.152E-03 0.190E-03 0.718E-04
0.317E+01 -.446E+03 0.464E+00 0.187E+02 0.468E+03 0.609E+01 -.219E+02 -.214E+02 -.658E+01 0.605E-04 -.418E-03 0.224E-03
0.258E+02 0.626E+03 0.501E+02 -.494E+02 -.647E+03 -.565E+02 0.236E+02 0.210E+02 0.650E+01 0.331E-04 0.917E-03 -.504E-03
0.261E+02 0.628E+03 -.500E+02 -.499E+02 -.649E+03 0.566E+02 0.238E+02 0.210E+02 -.667E+01 0.646E-04 0.318E-03 0.737E-04
-.899E+01 -.433E+03 0.658E+01 0.321E+02 0.454E+03 -.136E+02 -.231E+02 -.205E+02 0.707E+01 0.106E-03 -.155E-03 -.269E-03
-.128E+02 -.378E+03 -.110E+03 0.461E+02 0.389E+03 0.121E+03 -.332E+02 -.115E+02 -.108E+02 0.302E-04 0.777E-04 -.207E-03
0.262E+02 0.627E+03 0.506E+02 -.500E+02 -.648E+03 -.572E+02 0.238E+02 0.209E+02 0.657E+01 0.596E-04 0.508E-03 0.283E-03
0.258E+02 0.621E+03 -.503E+02 -.494E+02 -.641E+03 0.562E+02 0.237E+02 0.204E+02 -.598E+01 0.554E-04 0.113E-02 0.139E-03
0.246E+02 -.282E+03 0.365E+02 -.503E+02 0.277E+03 -.115E+02 0.257E+02 0.424E+01 -.250E+02 0.135E-03 0.694E-05 0.179E-03
-.481E+02 -.454E+03 -.159E+02 0.697E+02 0.476E+03 0.225E+02 -.216E+02 -.223E+02 -.661E+01 -.940E-04 -.440E-03 0.190E-03
0.258E+02 0.626E+03 0.502E+02 -.493E+02 -.647E+03 -.566E+02 0.235E+02 0.211E+02 0.644E+01 -.210E-04 0.921E-03 -.516E-03
0.261E+02 0.626E+03 -.498E+02 -.498E+02 -.647E+03 0.564E+02 0.238E+02 0.209E+02 -.661E+01 0.110E-04 0.299E-03 0.794E-04
-.400E+02 -.455E+03 0.863E+01 0.624E+02 0.476E+03 -.157E+02 -.225E+02 -.207E+02 0.712E+01 -.455E-04 -.404E-03 -.333E-03
-.859E+01 -.195E+03 -.318E+02 0.668E+01 0.185E+03 0.163E+02 0.190E+01 0.988E+01 0.155E+02 0.783E-04 0.168E-03 -.209E-04
0.260E+02 0.627E+03 0.507E+02 -.498E+02 -.648E+03 -.573E+02 0.238E+02 0.209E+02 0.656E+01 0.202E-04 0.519E-03 0.285E-03
0.260E+02 0.623E+03 -.505E+02 -.496E+02 -.644E+03 0.566E+02 0.236E+02 0.207E+02 -.610E+01 -.130E-04 0.112E-02 0.140E-03
0.398E+02 -.833E+02 0.323E+02 -.448E+02 0.840E+02 -.367E+02 0.500E+01 -.743E+00 0.451E+01 0.309E-04 -.104E-03 0.164E-04
-.412E+02 0.109E+03 -.311E+02 0.464E+02 -.110E+03 0.358E+02 -.526E+01 0.760E+00 -.468E+01 -.464E-05 0.193E-03 -.586E-04
-.416E+02 0.110E+03 0.313E+02 0.469E+02 -.111E+03 -.360E+02 -.529E+01 0.816E+00 0.471E+01 0.614E-04 0.640E-04 -.172E-04
0.425E+02 -.846E+02 -.292E+02 -.477E+02 0.856E+02 0.337E+02 0.521E+01 -.101E+01 -.445E+01 0.722E-04 -.829E-04 -.651E-04
0.536E+02 -.981E+02 0.159E+02 -.598E+02 0.102E+03 -.206E+02 0.587E+01 -.403E+01 0.456E+01 0.559E-04 -.478E-04 -.161E-04
-.415E+02 0.110E+03 -.311E+02 0.468E+02 -.110E+03 0.358E+02 -.528E+01 0.824E+00 -.471E+01 0.402E-04 0.772E-04 0.760E-04
-.412E+02 0.109E+03 0.304E+02 0.464E+02 -.110E+03 -.351E+02 -.526E+01 0.833E+00 0.465E+01 0.469E-04 0.196E-03 -.567E-04
-.361E+02 -.119E+03 0.316E+02 0.412E+02 0.125E+03 -.327E+02 -.522E+01 -.623E+01 0.102E+01 0.105E-03 0.158E-04 0.729E-04
0.363E+02 -.795E+02 0.309E+02 -.413E+02 0.802E+02 -.353E+02 0.503E+01 -.619E+00 0.445E+01 -.111E-03 -.727E-04 -.948E-04
-.412E+02 0.109E+03 -.311E+02 0.465E+02 -.110E+03 0.358E+02 -.526E+01 0.797E+00 -.468E+01 0.228E-04 0.187E-03 -.352E-04
-.415E+02 0.110E+03 0.313E+02 0.468E+02 -.110E+03 -.360E+02 -.528E+01 0.824E+00 0.471E+01 0.484E-04 0.637E-04 -.133E-04
0.356E+02 -.840E+02 -.334E+02 -.407E+02 0.849E+02 0.380E+02 0.509E+01 -.880E+00 -.455E+01 -.414E-04 -.891E-04 -.995E-05
-.416E+02 0.110E+03 -.312E+02 0.469E+02 -.110E+03 0.359E+02 -.529E+01 0.805E+00 -.471E+01 0.499E-04 0.729E-04 0.838E-04
-.411E+02 0.109E+03 0.306E+02 0.464E+02 -.109E+03 -.352E+02 -.526E+01 0.794E+00 0.466E+01 0.228E-04 0.199E-03 -.465E-04
0.131E+02 -.522E+02 -.503E+01 -.131E+02 0.461E+02 0.435E+01 -.278E-01 0.700E+01 0.730E+00 0.255E-04 -.170E-03 -.151E-04
0.103E+03 -.512E+03 -.970E+02 -.117E+03 0.522E+03 0.112E+03 0.139E+02 -.105E+02 -.143E+02 0.108E-03 -.515E-03 -.101E-03
-.230E+03 -.781E+03 -.109E+03 0.274E+03 0.799E+03 0.102E+03 -.441E+02 -.177E+02 0.711E+01 0.483E-03 -.101E-02 -.258E-03
0.472E+02 -.800E+03 0.354E+03 -.485E+02 0.820E+03 -.399E+03 0.153E+01 -.195E+02 0.457E+02 0.202E-03 -.123E-02 0.563E-03
0.624E+02 -.797E+03 -.339E+03 -.772E+02 0.816E+03 0.383E+03 0.146E+02 -.191E+02 -.437E+02 -.255E-03 -.974E-03 -.213E-03
0.176E+03 -.761E+03 -.543E+01 -.215E+03 0.776E+03 0.216E+02 0.392E+02 -.149E+02 -.162E+02 -.327E-03 -.850E-03 0.549E-03
0.375E+02 -.825E+03 -.539E+02 -.379E+02 0.873E+03 0.590E+02 0.412E+00 -.489E+02 -.512E+01 0.148E-03 -.827E-03 -.861E-04
-.233E+03 -.831E+03 0.316E+03 0.263E+03 0.844E+03 -.347E+03 -.299E+02 -.135E+02 0.301E+02 -.554E-04 -.114E-02 0.361E-03
-----------------------------------------------------------------------------------------------
-.588E+02 0.431E+02 0.271E+02 0.568E-13 0.114E-11 0.000E+00 0.588E+02 -.431E+02 -.270E+02 0.102E-02 -.116E-02 0.646E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50683 7.79097 0.68833 0.002132 0.010147 -0.054446
6.51246 9.75485 4.80969 -0.012573 0.013089 0.076214
0.75907 7.78621 2.08176 0.006768 0.014913 0.062420
0.75934 9.71424 3.45025 0.004527 0.005047 -0.046906
6.56195 13.69169 4.73400 0.004031 -0.064542 0.017177
0.78920 13.61650 3.33147 -0.069090 -0.079850 -0.036736
6.51226 11.62248 0.71678 0.007942 0.013018 -0.099648
6.47788 5.81743 4.78953 0.001631 0.018264 0.018174
0.76539 11.61634 2.07849 -0.030643 -0.021344 0.058379
0.72926 5.79858 3.40381 0.003468 0.020587 -0.011156
2.42766 16.59820 5.64150 0.225104 0.187752 0.079535
6.50903 7.79999 6.12923 0.004368 0.007356 -0.059333
6.50949 9.72954 10.16798 0.021921 0.021234 0.066052
0.76127 7.82442 7.51457 0.005936 0.026658 0.070581
0.76694 9.81120 8.81746 0.001207 0.010957 -0.111965
6.51360 13.61825 10.27485 0.108597 0.033117 -0.017057
0.79486 13.74191 8.94716 0.008338 -0.192616 0.129123
6.52102 11.74739 6.10739 0.006763 -0.037628 -0.083965
6.47778 5.79841 10.21296 0.005213 0.015931 0.014456
0.76451 11.81511 7.49593 0.007895 -0.008423 0.114030
0.73201 5.82398 8.83461 0.003692 0.033513 -0.028094
2.67541 7.79147 0.68897 -0.000991 -0.002173 -0.058997
2.67476 9.76621 4.80502 0.015565 -0.018626 0.088097
4.59093 7.79309 2.08204 0.000037 0.030645 0.064452
4.59716 9.71988 3.45645 -0.000956 0.021212 -0.059375
2.71957 13.62497 4.65721 -0.019239 0.151313 0.131035
4.65731 13.64891 3.34990 0.059536 -0.049404 -0.022947
2.69400 11.61282 0.74433 0.013942 -0.038449 -0.041054
2.64553 5.81400 4.78725 0.000257 0.032866 0.023877
4.61121 11.63684 2.10157 0.054374 -0.028367 0.015085
4.56222 5.80666 3.40472 -0.001488 0.013349 -0.008924
2.67368 7.80240 6.12475 -0.002948 0.016562 -0.073495
2.68290 9.73431 10.17650 -0.019755 -0.016287 0.068767
4.59045 7.80983 7.50835 -0.006278 0.005263 0.058005
4.59371 9.78336 8.81495 -0.004116 0.003260 -0.106298
2.67768 13.58515 10.31484 0.085496 -0.060605 0.063602
4.57554 13.64527 8.94622 0.066077 0.106233 -0.118292
2.67995 11.75888 6.11379 -0.017929 -0.180106 -0.045644
2.64768 5.79779 10.21451 -0.000782 0.017106 0.015258
4.60183 11.76308 7.48132 -0.005772 -0.039656 0.122939
4.56204 5.81601 8.83195 0.000636 0.021534 -0.021648
4.61782 16.68759 8.01168 -0.134540 -0.241997 -0.125431
2.73816 15.02124 5.62050 -0.307423 0.136633 -0.161719
0.85362 14.94594 2.29335 -0.039995 0.017353 -0.022992
2.56385 4.50948 5.85860 0.012872 0.017674 0.010831
0.64530 4.48594 2.34245 0.011892 0.010206 -0.009393
2.79295 14.92093 0.50171 0.011038 0.022087 0.066544
1.08985 15.26595 8.32961 0.085509 -0.286961 -0.012499
2.56213 4.48955 0.44336 0.011088 0.004610 0.010538
0.64797 4.53769 7.74190 0.011949 0.008560 -0.006685
6.57087 15.00530 5.77796 0.018018 -0.047213 0.002262
4.70257 14.97796 2.31222 -0.030887 -0.031678 -0.009942
6.39341 4.51452 5.86216 0.012568 0.001910 0.009754
4.47965 4.49602 2.34144 0.011023 0.000194 -0.011593
6.59847 14.94869 0.47768 -0.021681 0.009304 0.010055
4.55036 15.07351 8.05199 -0.004463 0.371401 -0.008085
6.39467 4.49026 0.44165 0.008863 0.002066 0.011584
4.47873 4.52490 7.74536 0.013265 0.000747 -0.009163
0.09321 15.02281 1.62843 0.019000 0.011394 0.034864
7.15297 4.43822 6.51679 -0.006903 0.000550 -0.006783
1.40321 4.40253 1.68833 -0.007288 0.002429 0.008237
2.02222 15.03427 1.14234 0.000823 0.023299 0.006055
0.40117 15.70244 7.80796 -0.316899 0.208066 -0.093424
7.15231 4.40564 1.09595 -0.006331 0.002068 -0.007879
1.40963 4.45060 7.09089 -0.007129 0.005064 0.009664
7.20719 15.72980 5.63247 -0.119347 0.065031 -0.082656
3.93597 15.03605 1.65152 0.013817 0.025244 0.009057
3.32286 4.42813 6.51297 -0.007852 0.008444 -0.009094
5.23734 4.41137 1.68734 -0.005777 0.001047 0.005448
5.84006 15.04419 1.13724 -0.013412 0.019665 0.011738
3.32005 4.40749 1.09750 -0.005303 0.000900 -0.005672
5.23921 4.44344 7.09216 -0.006369 0.000490 0.009015
3.30530 19.07866 7.11700 -0.023773 0.931745 0.045455
3.62518 17.41678 6.68538 -0.397861 -0.499072 0.482052
6.10259 17.21668 7.76757 -0.098765 -0.123236 0.040109
2.38985 17.21735 4.17168 0.223863 -0.057023 0.355162
4.13751 17.28700 9.39923 -0.192708 0.081773 -0.075162
0.96663 16.96181 6.21267 0.052129 -0.146938 -0.015550
3.29590 20.05540 7.22171 -0.048536 -0.846253 -0.034115
4.59395 17.73181 5.66159 0.752632 0.277565 -0.681863
-----------------------------------------------------------------------------------
total drift: 0.019219 0.020382 0.033198
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.5660002453 eV
energy without entropy= -445.5692546382 energy(sigma->0) = -445.56708504
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.723 0.927 0.057 1.707
2 0.722 0.930 0.061 1.714
3 0.723 0.927 0.057 1.707
4 0.722 0.935 0.063 1.720
5 0.705 0.922 0.154 1.781
6 0.707 0.933 0.151 1.791
7 0.724 0.942 0.060 1.725
8 0.706 0.915 0.147 1.769
9 0.723 0.945 0.061 1.729
10 0.706 0.916 0.147 1.770
11 0.628 0.938 0.471 2.038
12 0.724 0.929 0.058 1.711
13 0.722 0.934 0.062 1.718
14 0.724 0.924 0.057 1.705
15 0.723 0.919 0.060 1.702
16 0.709 0.926 0.148 1.783
17 0.706 0.923 0.157 1.786
18 0.723 0.928 0.057 1.708
19 0.706 0.917 0.148 1.771
20 0.724 0.917 0.055 1.696
21 0.706 0.915 0.147 1.768
22 0.723 0.927 0.057 1.707
23 0.722 0.926 0.061 1.709
24 0.723 0.926 0.057 1.707
25 0.722 0.934 0.062 1.718
26 0.710 0.915 0.147 1.771
27 0.708 0.930 0.151 1.789
28 0.723 0.950 0.061 1.734
29 0.706 0.914 0.147 1.767
30 0.723 0.943 0.060 1.726
31 0.706 0.916 0.148 1.770
32 0.724 0.927 0.057 1.708
33 0.722 0.933 0.062 1.718
34 0.724 0.927 0.057 1.709
35 0.722 0.926 0.061 1.709
36 0.709 0.940 0.152 1.800
37 0.707 0.910 0.150 1.767
38 0.722 0.929 0.058 1.709
39 0.706 0.917 0.148 1.771
40 0.722 0.925 0.057 1.704
41 0.706 0.915 0.148 1.769
42 0.625 0.938 0.474 2.037
43 1.240 2.960 0.006 4.206
44 1.247 2.932 0.009 4.189
45 1.247 2.931 0.009 4.187
46 1.247 2.930 0.009 4.187
47 1.247 2.935 0.009 4.191
48 1.249 2.936 0.011 4.196
49 1.247 2.931 0.009 4.187
50 1.247 2.932 0.009 4.187
51 1.246 2.936 0.010 4.192
52 1.248 2.931 0.009 4.188
53 1.247 2.931 0.009 4.187
54 1.247 2.931 0.009 4.187
55 1.247 2.933 0.009 4.189
56 1.236 2.965 0.005 4.206
57 1.247 2.931 0.009 4.187
58 1.247 2.931 0.009 4.187
59 0.136 0.006 0.000 0.142
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.138 0.006 0.000 0.144
63 0.153 0.006 0.000 0.159
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.150 0.006 0.000 0.157
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 0.138 0.006 0.000 0.144
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.133 0.006 0.000 0.139
74 0.999 2.033 0.021 3.054
75 1.474 3.750 0.006 5.230
76 1.476 3.743 0.006 5.225
77 1.476 3.747 0.006 5.229
78 1.474 3.753 0.005 5.232
79 1.472 3.736 0.007 5.215
80 1.493 3.647 0.011 5.150
--------------------------------------------------
tot 61.80 110.41 4.96 177.18
total amount of memory used by VASP MPI-rank0 810230. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9215. 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): 714.109
User time (sec): 712.505
System time (sec): 1.604
Elapsed time (sec): 714.204
Maximum memory used (kb): 1571592.
Average memory used (kb): N/A
Minor page faults: 164276
Major page faults: 0
Voluntary context switches: 7639