./iterations/neb0_image03_iter48_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 18:57:47
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.848 0.307 0.063- 13 2.36 24 2.38 3 2.38 19 2.38
2 0.849 0.385 0.445- 12 2.35 4 2.36 25 2.36 18 2.37
3 0.098 0.307 0.193- 4 2.36 1 2.38 22 2.38 10 2.38
4 0.099 0.383 0.318- 9 2.34 3 2.36 2 2.36 23 2.36
5 0.856 0.541 0.437- 51 1.65 6 2.36 27 2.36 18 2.38
6 0.104 0.538 0.308- 44 1.68 9 2.36 26 2.36 5 2.36
7 0.850 0.459 0.065- 13 2.34 16 2.36 9 2.37 30 2.37
8 0.845 0.229 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.100 0.459 0.193- 4 2.34 6 2.36 28 2.36 7 2.37
10 0.095 0.229 0.314- 46 1.69 8 2.37 29 2.37 3 2.38
11 0.333 0.657 0.529- 76 1.59 78 1.63 43 1.64 74 1.67
12 0.849 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.849 0.384 0.939- 7 2.34 1 2.36 35 2.36 15 2.36
14 0.099 0.308 0.694- 15 2.36 12 2.37 32 2.37 21 2.39
15 0.100 0.386 0.812- 33 2.36 13 2.36 14 2.36 20 2.38
16 0.850 0.538 0.949- 55 1.68 17 2.36 7 2.36 37 2.36
17 0.101 0.542 0.824- 48 1.65 36 2.35 16 2.36 20 2.39
18 0.850 0.464 0.563- 2 2.37 20 2.38 40 2.38 5 2.38
19 0.845 0.229 0.943- 57 1.69 41 2.36 21 2.36 1 2.38
20 0.099 0.465 0.693- 18 2.38 15 2.38 38 2.38 17 2.39
21 0.095 0.229 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.348 0.307 0.063- 33 2.36 24 2.38 3 2.38 39 2.38
23 0.349 0.385 0.445- 32 2.36 4 2.36 25 2.36 38 2.37
24 0.598 0.307 0.193- 25 2.36 22 2.38 1 2.38 31 2.38
25 0.599 0.383 0.318- 30 2.34 24 2.36 2 2.36 23 2.36
26 0.355 0.540 0.434- 43 1.65 27 2.36 6 2.36 38 2.38
27 0.606 0.538 0.309- 52 1.68 26 2.36 5 2.36 30 2.36
28 0.350 0.458 0.066- 33 2.34 36 2.34 9 2.36 30 2.37
29 0.345 0.229 0.442- 45 1.69 31 2.37 10 2.37 32 2.39
30 0.601 0.459 0.194- 25 2.34 27 2.36 28 2.37 7 2.37
31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38
32 0.349 0.308 0.564- 23 2.36 34 2.37 14 2.37 29 2.39
33 0.349 0.384 0.940- 28 2.34 22 2.36 35 2.36 15 2.36
34 0.599 0.308 0.694- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.599 0.386 0.812- 34 2.36 13 2.36 33 2.36 40 2.37
36 0.349 0.537 0.951- 47 1.68 28 2.34 37 2.35 17 2.35
37 0.597 0.540 0.824- 56 1.64 36 2.35 16 2.36 40 2.38
38 0.349 0.464 0.563- 23 2.37 26 2.38 40 2.38 20 2.38
39 0.345 0.228 0.943- 49 1.69 21 2.36 41 2.37 22 2.38
40 0.600 0.464 0.692- 35 2.37 38 2.38 18 2.38 37 2.38
41 0.595 0.229 0.815- 58 1.69 19 2.36 39 2.37 34 2.39
42 0.597 0.659 0.743- 77 1.60 75 1.61 56 1.64 74 1.68
43 0.356 0.593 0.522- 11 1.64 26 1.65
44 0.111 0.590 0.212- 59 1.01 6 1.68
45 0.334 0.178 0.541- 68 1.01 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.363 0.589 0.047- 62 1.01 36 1.68
48 0.129 0.599 0.753- 63 0.98 17 1.65
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.084 0.179 0.714- 65 1.01 21 1.69
51 0.854 0.594 0.526- 66 0.98 5 1.65
52 0.614 0.590 0.212- 67 1.01 27 1.68
53 0.834 0.178 0.541- 60 1.01 8 1.69
54 0.584 0.177 0.216- 69 1.00 31 1.69
55 0.862 0.590 0.045- 70 1.01 16 1.68
56 0.595 0.594 0.743- 42 1.64 37 1.64
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.584 0.178 0.715- 72 1.01 41 1.69
59 0.012 0.593 0.151- 44 1.01
60 0.933 0.175 0.602- 53 1.01
61 0.183 0.173 0.156- 46 1.00
62 0.263 0.594 0.106- 47 1.01
63 0.032 0.622 0.734- 48 0.98
64 0.933 0.173 0.101- 57 1.00
65 0.183 0.175 0.655- 50 1.01
66 0.942 0.622 0.520- 51 0.98
67 0.513 0.594 0.152- 52 1.01
68 0.433 0.174 0.601- 45 1.01
69 0.683 0.174 0.156- 54 1.00
70 0.762 0.594 0.105- 55 1.01
71 0.433 0.173 0.101- 49 1.00
72 0.683 0.175 0.655- 58 1.01
73 0.442 0.726 0.649- 74 1.08
74 0.453 0.684 0.642- 73 1.08 11 1.67 42 1.68
75 0.798 0.675 0.720- 42 1.61
76 0.362 0.680 0.393- 11 1.59
77 0.560 0.680 0.880- 42 1.60
78 0.125 0.668 0.549- 11 1.63
79 0.450 0.784 0.645-
80 0.578 0.766 0.515-
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)
0.848375820 0.307106050 0.063006800
0.848883810 0.385158580 0.444800190
0.098352530 0.307016850 0.192950450
0.098642200 0.383195550 0.317841260
0.855730640 0.541195730 0.436601080
0.103734560 0.537596210 0.307736910
0.849832320 0.458752610 0.064763590
0.845049530 0.229342740 0.442165280
0.099763040 0.458523410 0.193232580
0.094916920 0.228583470 0.313928240
0.332577920 0.657404560 0.529263000
0.848800970 0.307684700 0.564558630
0.849117840 0.383658810 0.939125260
0.098849010 0.308191900 0.693809930
0.099546820 0.386470260 0.812342500
0.849805940 0.537586400 0.948615980
0.101039230 0.541829050 0.823516050
0.850179490 0.464062640 0.562527750
0.845035100 0.228526690 0.942702410
0.099145760 0.465432690 0.693381990
0.095130850 0.229385140 0.814880700
0.348382730 0.307088580 0.063034670
0.348815510 0.385340260 0.444685070
0.598370150 0.307071540 0.192881840
0.599035550 0.383227920 0.317850560
0.354542040 0.539932120 0.433746330
0.606062580 0.538454220 0.308690230
0.350349680 0.458367350 0.066328070
0.345030700 0.229152110 0.442019420
0.600848390 0.458995120 0.194320210
0.595063040 0.228696870 0.313952730
0.348595510 0.307657690 0.564263150
0.349482700 0.383704570 0.939570820
0.598585320 0.307935150 0.693559730
0.599088360 0.385903380 0.812158850
0.348517310 0.536680350 0.951251770
0.596848280 0.539574210 0.824065300
0.349138840 0.464129400 0.562838880
0.345084800 0.228492510 0.942772360
0.599652060 0.464299340 0.692319470
0.595052020 0.229278120 0.814791710
0.596837620 0.659009530 0.743052350
0.355930910 0.592971350 0.521750700
0.111489110 0.589690970 0.211696470
0.334045260 0.177849490 0.541125850
0.083735680 0.176876180 0.215975360
0.362641000 0.588699710 0.046734060
0.129072790 0.599073240 0.753452530
0.333861010 0.176920010 0.041074900
0.084065780 0.178546640 0.714497790
0.853509280 0.593875520 0.526414030
0.614233720 0.590028210 0.211500480
0.833872480 0.178102310 0.541402200
0.584043320 0.177028810 0.215918160
0.861638360 0.589583060 0.044731600
0.594899690 0.594370920 0.743387400
0.833982350 0.176958210 0.040995980
0.583950720 0.178334730 0.714728710
0.011814590 0.593351300 0.151239510
0.933139470 0.174781910 0.601546700
0.182753750 0.173364940 0.155846160
0.262551790 0.593646710 0.106067470
0.031672160 0.622460800 0.733866770
0.932948280 0.173466640 0.101193460
0.183493550 0.175030760 0.654531890
0.941960840 0.621781230 0.520497860
0.513266790 0.593865760 0.152126090
0.433222040 0.174466230 0.601302560
0.682997240 0.173527060 0.155733520
0.761962640 0.594099940 0.105000330
0.432870290 0.173459180 0.101229090
0.683290180 0.174932440 0.654656960
0.441945080 0.726418360 0.649228120
0.452504270 0.683840450 0.642444560
0.797550600 0.674990610 0.720468050
0.362127680 0.679706180 0.393262250
0.560124510 0.680107610 0.879533660
0.125108980 0.668240930 0.549161900
0.450060110 0.784000220 0.644765960
0.577812810 0.766291330 0.515258180
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)
0.84837582 0.30710605 0.06300680
0.84888381 0.38515858 0.44480019
0.09835253 0.30701685 0.19295045
0.09864220 0.38319555 0.31784126
0.85573064 0.54119573 0.43660108
0.10373456 0.53759621 0.30773691
0.84983232 0.45875261 0.06476359
0.84504953 0.22934274 0.44216528
0.09976304 0.45852341 0.19323258
0.09491692 0.22858347 0.31392824
0.33257792 0.65740456 0.52926300
0.84880097 0.30768470 0.56455863
0.84911784 0.38365881 0.93912526
0.09884901 0.30819190 0.69380993
0.09954682 0.38647026 0.81234250
0.84980594 0.53758640 0.94861598
0.10103923 0.54182905 0.82351605
0.85017949 0.46406264 0.56252775
0.84503510 0.22852669 0.94270241
0.09914576 0.46543269 0.69338199
0.09513085 0.22938514 0.81488070
0.34838273 0.30708858 0.06303467
0.34881551 0.38534026 0.44468507
0.59837015 0.30707154 0.19288184
0.59903555 0.38322792 0.31785056
0.35454204 0.53993212 0.43374633
0.60606258 0.53845422 0.30869023
0.35034968 0.45836735 0.06632807
0.34503070 0.22915211 0.44201942
0.60084839 0.45899512 0.19432021
0.59506304 0.22869687 0.31395273
0.34859551 0.30765769 0.56426315
0.34948270 0.38370457 0.93957082
0.59858532 0.30793515 0.69355973
0.59908836 0.38590338 0.81215885
0.34851731 0.53668035 0.95125177
0.59684828 0.53957421 0.82406530
0.34913884 0.46412940 0.56283888
0.34508480 0.22849251 0.94277236
0.59965206 0.46429934 0.69231947
0.59505202 0.22927812 0.81479171
0.59683762 0.65900953 0.74305235
0.35593091 0.59297135 0.52175070
0.11148911 0.58969097 0.21169647
0.33404526 0.17784949 0.54112585
0.08373568 0.17687618 0.21597536
0.36264100 0.58869971 0.04673406
0.12907279 0.59907324 0.75345253
0.33386101 0.17692001 0.04107490
0.08406578 0.17854664 0.71449779
0.85350928 0.59387552 0.52641403
0.61423372 0.59002821 0.21150048
0.83387248 0.17810231 0.54140220
0.58404332 0.17702881 0.21591816
0.86163836 0.58958306 0.04473160
0.59489969 0.59437092 0.74338740
0.83398235 0.17695821 0.04099598
0.58395072 0.17833473 0.71472871
0.01181459 0.59335130 0.15123951
0.93313947 0.17478191 0.60154670
0.18275375 0.17336494 0.15584616
0.26255179 0.59364671 0.10606747
0.03167216 0.62246080 0.73386677
0.93294828 0.17346664 0.10119346
0.18349355 0.17503076 0.65453189
0.94196084 0.62178123 0.52049786
0.51326679 0.59386576 0.15212609
0.43322204 0.17446623 0.60130256
0.68299724 0.17352706 0.15573352
0.76196264 0.59409994 0.10500033
0.43287029 0.17345918 0.10122909
0.68329018 0.17493244 0.65465696
0.44194508 0.72641836 0.64922812
0.45250427 0.68384045 0.64244456
0.79755060 0.67499061 0.72046805
0.36212768 0.67970618 0.39326225
0.56012451 0.68010761 0.87953366
0.12510898 0.66824093 0.54916190
0.45006011 0.78400022 0.64476596
0.57781281 0.76629133 0.51525818
position of ions in cartesian coordinates (Angst):
6.50118875 7.77782924 0.68282107
6.50508152 9.75460323 4.82041531
0.75368527 7.77557015 2.09105419
0.75590504 9.70488714 3.44452837
6.55754947 13.70643130 4.73155942
0.79492831 13.61526913 3.33502491
6.51235005 11.61846035 0.70185986
6.47569905 5.80838010 4.79186010
0.76449415 11.61265559 2.09411171
0.72735785 5.78915068 3.40212196
2.54857786 16.64955937 5.73576074
6.50444671 7.79248425 6.11826866
6.50687492 9.71661975 10.17754462
0.75748985 7.80532970 7.51899860
0.76283724 9.78782310 8.80356688
6.51214790 13.61502068 10.28039802
0.77427372 13.72247089 8.92465755
6.51501045 11.75294323 6.09625948
6.47558847 5.78771266 10.21631112
0.75976387 11.78764139 7.51436090
0.72899722 5.80945393 8.83107401
2.66969170 7.77738679 0.68312311
2.67300813 9.75920449 4.81916772
4.58537030 7.77695524 2.09031065
4.59046932 9.70570695 3.44462916
2.71689111 13.67442886 4.70062175
4.64431816 13.63699927 3.34535628
2.68476463 11.60870318 0.71881454
2.64400476 5.80355217 4.79027938
4.60436130 11.62460221 2.10589864
4.56002758 5.79202267 3.40238736
2.67132225 7.79180019 6.11506646
2.67812088 9.71777868 10.18237326
4.58701917 7.79882720 7.51628712
4.59087401 9.77346618 8.80157662
2.67072300 13.59207388 10.30896276
4.57370805 13.66536436 8.93060991
2.67548584 11.75463401 6.09963128
2.64441933 5.78684701 10.21706919
4.59519370 11.75893794 7.50284610
4.55994313 5.80674352 8.83010961
4.57362637 16.69020716 8.05265151
2.72753416 15.01771100 5.65434799
0.85435220 14.93463144 2.29420969
2.55982223 4.50425175 5.86432153
0.64167489 4.47960151 2.34058113
2.77895425 14.90952660 0.50646916
0.98909770 15.17224869 8.16536097
2.55841031 4.48071156 0.44513937
0.64420448 4.52190791 7.74319832
6.54052696 15.04061019 5.70488571
4.70693442 14.94317245 2.29208569
6.39004820 4.51065472 5.86731641
4.47558237 4.48346705 2.33996124
6.60282092 14.93189849 0.48476798
4.55877581 15.05315679 8.05628253
6.39089015 4.48167902 0.44428409
4.47487276 4.51654104 7.74570086
0.09053638 15.02733369 1.63902189
7.15074107 4.42656161 6.51911799
1.40046026 4.39067514 1.68894536
2.01196062 15.03481531 1.14948075
0.24270693 15.76456671 7.95310499
7.14927596 4.39325082 1.09665984
1.40612942 4.43286403 7.09333227
7.21834011 15.74735579 5.64077064
3.93321474 15.04036301 1.64862999
3.31982381 4.41856663 6.51647218
5.23387615 4.39478103 1.68772465
5.83899591 15.04629390 1.13791588
3.31712832 4.39306188 1.09704597
5.23612098 4.43037396 7.09468769
3.38666934 18.39741667 7.03585394
3.46758547 17.31908000 6.96233873
6.11171000 17.09494719 7.80789958
2.77502062 17.21437466 4.26188525
4.29229013 17.22454135 9.53173495
0.95872262 16.92400344 5.95141029
3.44885563 19.85574637 6.98749635
4.42783734 19.40724748 5.58398686
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 38281
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 38132
k-point 3 : 0.0000 0.0000 0.5000 plane waves: 38176
k-point 4 : 0.5000 0.0000 0.5000 plane waves: 38184
maximum and minimum number of plane-waves per node : 38281 38132
maximum number of plane-waves: 38281
maximum index in each direction:
IXMAX= 12 IYMAX= 41 IZMAX= 17
IXMIN= -12 IYMIN= -41 IZMIN= -18
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 50 to avoid them
WARNING: aliasing errors must be expected set NGY to 168 to avoid them
WARNING: aliasing errors must be expected set NGZ to 72 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 810223. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9208. kBytes
fftplans : 75476. kBytes
grid : 187729. kBytes
one-center: 245. kBytes
wavefun : 507565. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 25 NGY = 83 NGZ = 35
(NGX = 80 NGY =252 NGZ =108)
gives a total of 72625 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 326.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2356
Maximum index for augmentation-charges 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) : 0.2098806E+04 (-0.1159978E+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 = 22462.55951780
-Hartree energ DENC = -36645.08115952
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.78975828
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01268577
eigenvalues EBANDS = -528.56211080
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2098.80604442 eV
energy without entropy = 2098.79335865 energy(sigma->0) = 2098.80181583
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) :-0.2237952E+04 (-0.2148149E+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 = 22462.55951780
-Hartree energ DENC = -36645.08115952
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.78975828
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00706019
eigenvalues EBANDS = -2766.50893562
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.14640598 eV
energy without entropy = -139.15346617 energy(sigma->0) = -139.14875938
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.3248813E+03 (-0.3193571E+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 = 22462.55951780
-Hartree energ DENC = -36645.08115952
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.78975828
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03110263
eigenvalues EBANDS = -3091.35203930
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -464.02767248 eV
energy without entropy = -463.99656986 energy(sigma->0) = -464.01730494
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.1291096E+02 (-0.1286512E+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 = 22462.55951780
-Hartree energ DENC = -36645.08115952
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.78975828
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03146893
eigenvalues EBANDS = -3104.26263482
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -476.93863430 eV
energy without entropy = -476.90716537 energy(sigma->0) = -476.92814466
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) :-0.4540671E+00 (-0.4538300E+00)
number of electron 325.9999705 magnetization
augmentation part 12.3251889 magnetization
Broyden mixing:
rms(total) = 0.43255E+01 rms(broyden)= 0.43225E+01
rms(prec ) = 0.45273E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22462.55951780
-Hartree energ DENC = -36645.08115952
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.78975828
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03154094
eigenvalues EBANDS = -3104.71662992
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.39270141 eV
energy without entropy = -477.36116047 energy(sigma->0) = -477.38218777
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) : 0.2427964E+02 (-0.1475243E+02)
number of electron 325.9999754 magnetization
augmentation part 7.8965395 magnetization
Broyden mixing:
rms(total) = 0.42307E+01 rms(broyden)= 0.42285E+01
rms(prec ) = 0.46405E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5203
0.5203
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22462.55951780
-Hartree energ DENC = -37035.89831398
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.89844316
PAW double counting = 19958.72974262 -19290.23755078
entropy T*S EENTRO = 0.01921722
eigenvalues EBANDS = -2710.06598879
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -453.11305856 eV
energy without entropy = -453.13227577 energy(sigma->0) = -453.11946429
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) :-0.7554633E+00 (-0.8360943E+01)
number of electron 325.9999737 magnetization
augmentation part 9.6037702 magnetization
Broyden mixing:
rms(total) = 0.21950E+01 rms(broyden)= 0.21917E+01
rms(prec ) = 0.23303E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7551
1.1568 0.3535
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22462.55951780
-Hartree energ DENC = -37069.84687095
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.49007013
PAW double counting = 23430.71332017 -22760.34419735
entropy T*S EENTRO = -0.02343854
eigenvalues EBANDS = -2677.29879732
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -453.86852185 eV
energy without entropy = -453.84508332 energy(sigma->0) = -453.86070901
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) : 0.6450880E+01 (-0.9858479E+00)
number of electron 325.9999741 magnetization
augmentation part 9.6357671 magnetization
Broyden mixing:
rms(total) = 0.13637E+01 rms(broyden)= 0.13636E+01
rms(prec ) = 0.14975E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1119
0.3930 0.9531 1.9898
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22462.55951780
-Hartree energ DENC = -37118.43990389
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.30006134
PAW double counting = 28997.86574857 -28328.45490714
entropy T*S EENTRO = -0.01573453
eigenvalues EBANDS = -2626.11429864
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.41764229 eV
energy without entropy = -447.40190776 energy(sigma->0) = -447.41239745
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.4375111E+00 (-0.2022538E+01)
number of electron 325.9999780 magnetization
augmentation part 8.8303019 magnetization
Broyden mixing:
rms(total) = 0.11997E+01 rms(broyden)= 0.11893E+01
rms(prec ) = 0.12547E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8792
1.9684 0.9659 0.3840 0.1983
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22462.55951780
-Hartree energ DENC = -37145.27320576
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.58113686
PAW double counting = 34846.29924933 -34177.96230492
entropy T*S EENTRO = 0.02172919
eigenvalues EBANDS = -2604.08812791
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.98013121 eV
energy without entropy = -447.00186040 energy(sigma->0) = -446.98737427
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) : 0.8405943E+00 (-0.3699278E+00)
number of electron 325.9999778 magnetization
augmentation part 8.8106467 magnetization
Broyden mixing:
rms(total) = 0.10750E+01 rms(broyden)= 0.10743E+01
rms(prec ) = 0.11291E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8431
1.9111 0.9668 0.3925 0.4726 0.4726
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22462.55951780
-Hartree energ DENC = -37146.21220062
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.56668944
PAW double counting = 34901.32111708 -34232.74992664
entropy T*S EENTRO = 0.02911533
eigenvalues EBANDS = -2602.53572354
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.13953695 eV
energy without entropy = -446.16865228 energy(sigma->0) = -446.14924206
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) : 0.5829018E+00 (-0.3610672E-01)
number of electron 325.9999777 magnetization
augmentation part 8.8506437 magnetization
Broyden mixing:
rms(total) = 0.95467E+00 rms(broyden)= 0.95435E+00
rms(prec ) = 0.10113E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9371
1.6342 1.1434 1.1434 0.9224 0.3981 0.3815
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22462.55951780
-Hartree energ DENC = -37145.16675604
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.35633063
PAW double counting = 34538.41534748 -33869.53581402
entropy T*S EENTRO = 0.01039794
eigenvalues EBANDS = -2603.07753317
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.55663517 eV
energy without entropy = -445.56703311 energy(sigma->0) = -445.56010115
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) : 0.1043032E+01 (-0.2810745E+00)
number of electron 325.9999737 magnetization
augmentation part 9.6482181 magnetization
Broyden mixing:
rms(total) = 0.10743E+01 rms(broyden)= 0.10619E+01
rms(prec ) = 0.11864E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9472
2.2255 1.0135 1.0135 0.8159 0.8159 0.3732 0.3732
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22462.55951780
-Hartree energ DENC = -37148.45211326
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.52450463
PAW double counting = 33413.92947078 -32744.27020310
entropy T*S EENTRO = 0.01097684
eigenvalues EBANDS = -2598.69763110
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.51360321 eV
energy without entropy = -444.52458005 energy(sigma->0) = -444.51726216
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.8188574E-01 (-0.1277726E+01)
number of electron 325.9999775 magnetization
augmentation part 8.9373679 magnetization
Broyden mixing:
rms(total) = 0.59480E+00 rms(broyden)= 0.57923E+00
rms(prec ) = 0.63199E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8921
2.3366 1.0735 1.0735 0.6382 0.6382 0.6484 0.3785 0.3500
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22462.55951780
-Hartree energ DENC = -37149.73681227
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.08082733
PAW double counting = 34636.67999291 -33967.24759157
entropy T*S EENTRO = 0.00330399
eigenvalues EBANDS = -2598.81660134
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.59548895 eV
energy without entropy = -444.59879294 energy(sigma->0) = -444.59659028
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) : 0.4052671E+00 (-0.2721679E-01)
number of electron 325.9999770 magnetization
augmentation part 9.0136542 magnetization
Broyden mixing:
rms(total) = 0.29697E+00 rms(broyden)= 0.29686E+00
rms(prec ) = 0.32790E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9541
2.3605 1.3042 1.3042 1.0110 0.5779 0.5779 0.7102 0.3704 0.3704
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22462.55951780
-Hartree energ DENC = -37153.58287857
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.03009624
PAW double counting = 34534.48031861 -33864.94362352
entropy T*S EENTRO = -0.02740852
eigenvalues EBANDS = -2594.58811804
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.19022181 eV
energy without entropy = -444.16281329 energy(sigma->0) = -444.18108564
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) : 0.1756822E-01 (-0.7266457E-01)
number of electron 325.9999756 magnetization
augmentation part 9.3056693 magnetization
Broyden mixing:
rms(total) = 0.35433E+00 rms(broyden)= 0.34900E+00
rms(prec ) = 0.38198E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0178
2.3797 1.6379 1.6379 0.9199 0.9199 0.8719 0.5325 0.5325 0.3730 0.3730
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22462.55951780
-Hartree energ DENC = -37156.99004998
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.93458040
PAW double counting = 34560.72103295 -33891.09190331
entropy T*S EENTRO = -0.06862033
eigenvalues EBANDS = -2591.11908534
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.17265360 eV
energy without entropy = -444.10403327 energy(sigma->0) = -444.14978015
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) :-0.2480586E-02 (-0.1156541E-01)
number of electron 325.9999767 magnetization
augmentation part 9.1042841 magnetization
Broyden mixing:
rms(total) = 0.14794E+00 rms(broyden)= 0.14364E+00
rms(prec ) = 0.15762E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0575
2.5270 1.8311 1.8311 0.9467 0.9467 0.8827 0.8827 0.5189 0.5189 0.3732
0.3732
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22462.55951780
-Hartree energ DENC = -37161.08780663
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.19407767
PAW double counting = 34803.16327944 -34133.62260475
entropy T*S EENTRO = -0.01775162
eigenvalues EBANDS = -2587.24572030
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.17513418 eV
energy without entropy = -444.15738256 energy(sigma->0) = -444.16921698
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) :-0.5579110E-02 (-0.1476813E-02)
number of electron 325.9999760 magnetization
augmentation part 9.2201511 magnetization
Broyden mixing:
rms(total) = 0.15186E+00 rms(broyden)= 0.15008E+00
rms(prec ) = 0.16719E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0573
2.2965 2.2965 1.4314 1.4314 1.0169 1.0169 0.6884 0.6884 0.5368 0.5368
0.3736 0.3736
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22462.55951780
-Hartree energ DENC = -37165.02184145
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.27697592
PAW double counting = 34862.10641679 -34192.55185935
entropy T*S EENTRO = -0.05709066
eigenvalues EBANDS = -2583.37470655
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.18071329 eV
energy without entropy = -444.12362263 energy(sigma->0) = -444.16168307
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) : 0.3953480E-02 (-0.5985144E-03)
number of electron 325.9999760 magnetization
augmentation part 9.2136858 magnetization
Broyden mixing:
rms(total) = 0.13309E+00 rms(broyden)= 0.13307E+00
rms(prec ) = 0.14733E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0560
2.3771 2.1384 1.5833 1.5833 1.0108 1.0108 0.7982 0.7070 0.7070 0.5323
0.5323 0.3735 0.3735
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22462.55951780
-Hartree energ DENC = -37165.23842256
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.27523498
PAW double counting = 34830.14401435 -34160.56914207
entropy T*S EENTRO = -0.05466135
eigenvalues EBANDS = -2583.17517517
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.17675981 eV
energy without entropy = -444.12209846 energy(sigma->0) = -444.15853936
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2064
total energy-change (2. order) : 0.2771621E-02 (-0.7413135E-03)
number of electron 325.9999765 magnetization
augmentation part 9.1259364 magnetization
Broyden mixing:
rms(total) = 0.73309E-01 rms(broyden)= 0.70406E-01
rms(prec ) = 0.77595E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0979
2.6547 2.6547 1.4318 1.4318 1.1629 1.0266 1.0266 0.8081 0.6823 0.6823
0.5312 0.5312 0.3735 0.3735
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22462.55951780
-Hartree energ DENC = -37165.72175763
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.34525877
PAW double counting = 34881.96728960 -34212.41960492
entropy T*S EENTRO = -0.02350615
eigenvalues EBANDS = -2582.76305987
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.17398819 eV
energy without entropy = -444.15048205 energy(sigma->0) = -444.16615281
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) :-0.5353051E-02 (-0.2180946E-03)
number of electron 325.9999764 magnetization
augmentation part 9.1525760 magnetization
Broyden mixing:
rms(total) = 0.67890E-02 rms(broyden)= 0.61214E-02
rms(prec ) = 0.72645E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1026
2.8397 2.1916 1.6029 1.6029 1.2146 1.2146 0.9367 0.8767 0.8767 0.6869
0.6869 0.5311 0.5311 0.3734 0.3734
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22462.55951780
-Hartree energ DENC = -37166.92595877
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.35764596
PAW double counting = 34881.36467516 -34211.81828587
entropy T*S EENTRO = -0.03482598
eigenvalues EBANDS = -2581.56398375
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.17934124 eV
energy without entropy = -444.14451527 energy(sigma->0) = -444.16773258
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.1653072E-02 (-0.5305985E-04)
number of electron 325.9999764 magnetization
augmentation part 9.1518798 magnetization
Broyden mixing:
rms(total) = 0.53643E-02 rms(broyden)= 0.53418E-02
rms(prec ) = 0.63593E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0882
2.8041 2.4853 1.4799 1.4799 1.3513 1.3513 0.5315 0.5315 0.3734 0.3734
0.8452 0.8452 0.7994 0.7994 0.6800 0.6800
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22462.55951780
-Hartree energ DENC = -37167.26924877
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.36434722
PAW double counting = 34883.74002166 -34214.19575779
entropy T*S EENTRO = -0.03472207
eigenvalues EBANDS = -2581.22702657
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.18099431 eV
energy without entropy = -444.14627224 energy(sigma->0) = -444.16942029
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.1157602E-02 (-0.1352315E-04)
number of electron 325.9999764 magnetization
augmentation part 9.1563123 magnetization
Broyden mixing:
rms(total) = 0.50935E-02 rms(broyden)= 0.50045E-02
rms(prec ) = 0.60531E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1596
2.8758 2.7150 2.1422 1.5021 1.5021 1.1597 1.1597 0.9202 0.9202 0.8308
0.8308 0.6720 0.6720 0.3734 0.3734 0.5315 0.5315
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22462.55951780
-Hartree energ DENC = -37167.56811869
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.35795554
PAW double counting = 34876.79309933 -34207.24909158
entropy T*S EENTRO = -0.03603282
eigenvalues EBANDS = -2580.92135571
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.18215192 eV
energy without entropy = -444.14611910 energy(sigma->0) = -444.17014098
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.1537180E-02 (-0.2948466E-04)
number of electron 325.9999764 magnetization
augmentation part 9.1563281 magnetization
Broyden mixing:
rms(total) = 0.46986E-02 rms(broyden)= 0.46945E-02
rms(prec ) = 0.52883E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1997
3.4428 2.9198 2.4358 1.5194 1.5194 1.1123 1.1123 0.9724 0.9724 0.5315
0.5315 0.3734 0.3734 0.8314 0.8048 0.8048 0.6689 0.6689
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22462.55951780
-Hartree energ DENC = -37168.26650000
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.36603932
PAW double counting = 34873.89375211 -34204.35308240
entropy T*S EENTRO = -0.03575141
eigenvalues EBANDS = -2580.22953874
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.18368910 eV
energy without entropy = -444.14793769 energy(sigma->0) = -444.17177196
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.6646433E-03 (-0.1050730E-04)
number of electron 325.9999764 magnetization
augmentation part 9.1547816 magnetization
Broyden mixing:
rms(total) = 0.26413E-02 rms(broyden)= 0.26086E-02
rms(prec ) = 0.27948E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2404
4.4460 2.7550 2.4318 1.5449 1.5449 0.9735 0.9735 1.1008 1.1008 0.9940
0.9940 0.5315 0.5315 0.3734 0.3734 0.7823 0.7823 0.6673 0.6673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22462.55951780
-Hartree energ DENC = -37168.67849106
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.37110955
PAW double counting = 34874.73019019 -34205.19123837
entropy T*S EENTRO = -0.03508780
eigenvalues EBANDS = -2579.82222825
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.18435374 eV
energy without entropy = -444.14926594 energy(sigma->0) = -444.17265781
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1664
total energy-change (2. order) :-0.2616281E-03 (-0.4977336E-05)
number of electron 325.9999764 magnetization
augmentation part 9.1513852 magnetization
Broyden mixing:
rms(total) = 0.75816E-02 rms(broyden)= 0.75361E-02
rms(prec ) = 0.82943E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2736
4.8508 2.6594 2.4151 1.5710 1.5710 1.5609 1.0701 1.0701 1.0772 1.0772
0.5315 0.5315 0.3734 0.3734 0.8641 0.8641 0.8381 0.8381 0.6670 0.6670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22462.55951780
-Hartree energ DENC = -37168.84400605
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.37435035
PAW double counting = 34878.34389804 -34208.80528213
entropy T*S EENTRO = -0.03387620
eigenvalues EBANDS = -2579.66109138
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.18461537 eV
energy without entropy = -444.15073917 energy(sigma->0) = -444.17332330
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1456
total energy-change (2. order) :-0.9314330E-04 (-0.3088770E-05)
number of electron 325.9999764 magnetization
augmentation part 9.1530272 magnetization
Broyden mixing:
rms(total) = 0.35372E-02 rms(broyden)= 0.35281E-02
rms(prec ) = 0.38610E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3350
5.8539 2.8548 2.5520 1.8434 1.4677 1.4677 1.0541 1.0541 1.2003 1.2003
0.9300 0.9300 0.5315 0.5315 0.3734 0.3734 0.6685 0.6685 0.8351 0.8351
0.8087
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22462.55951780
-Hartree energ DENC = -37168.92829779
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.37281104
PAW double counting = 34878.83975128 -34209.29921154
entropy T*S EENTRO = -0.03458304
eigenvalues EBANDS = -2579.57657047
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.18470851 eV
energy without entropy = -444.15012547 energy(sigma->0) = -444.17318083
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1312
total energy-change (2. order) :-0.1085697E-03 (-0.1462276E-05)
number of electron 325.9999764 magnetization
augmentation part 9.1531771 magnetization
Broyden mixing:
rms(total) = 0.28987E-02 rms(broyden)= 0.28975E-02
rms(prec ) = 0.31962E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3754
6.5027 2.6203 2.5319 2.5319 1.4743 1.4743 1.0813 1.0813 1.2635 1.2635
0.5315 0.5315 0.3734 0.3734 0.9921 0.9921 0.6677 0.6677 0.8707 0.8707
0.7809 0.7809
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22462.55951780
-Hartree energ DENC = -37168.99493830
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.37224208
PAW double counting = 34878.62808464 -34209.08681450
entropy T*S EENTRO = -0.03464134
eigenvalues EBANDS = -2579.51014167
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.18481708 eV
energy without entropy = -444.15017575 energy(sigma->0) = -444.17326997
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1048
total energy-change (2. order) :-0.3383707E-04 (-0.4536172E-06)
number of electron 325.9999764 magnetization
augmentation part 9.1547872 magnetization
Broyden mixing:
rms(total) = 0.98094E-03 rms(broyden)= 0.89460E-03
rms(prec ) = 0.10036E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3861
6.8670 2.8635 2.5135 2.5135 1.5452 1.5452 1.0813 1.0813 1.2464 1.2464
0.5315 0.5315 0.3734 0.3734 0.9848 0.9848 0.9145 0.9145 0.6675 0.6675
0.8097 0.8097 0.8148
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22462.55951780
-Hartree energ DENC = -37169.02680521
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.37113581
PAW double counting = 34877.73857579 -34208.19672860
entropy T*S EENTRO = -0.03527123
eigenvalues EBANDS = -2579.47714947
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.18485092 eV
energy without entropy = -444.14957968 energy(sigma->0) = -444.17309384
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1016
total energy-change (2. order) :-0.3331015E-04 (-0.2935748E-06)
number of electron 325.9999764 magnetization
augmentation part 9.1549929 magnetization
Broyden mixing:
rms(total) = 0.12360E-02 rms(broyden)= 0.12316E-02
rms(prec ) = 0.13595E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4160
7.1832 2.9512 2.4112 2.4112 1.7639 1.5733 1.5733 1.1005 1.1005 1.2755
1.2755 0.5315 0.5315 0.3734 0.3734 0.6675 0.6675 0.9695 0.9695 0.9906
0.8685 0.8685 0.7766 0.7766
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22462.55951780
-Hartree energ DENC = -37169.02912932
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.37010250
PAW double counting = 34876.94818760 -34207.40591651
entropy T*S EENTRO = -0.03531293
eigenvalues EBANDS = -2579.47420757
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.18488423 eV
energy without entropy = -444.14957130 energy(sigma->0) = -444.17311325
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 944
total energy-change (2. order) :-0.1854009E-04 (-0.9323357E-07)
number of electron 325.9999764 magnetization
augmentation part 9.1547374 magnetization
Broyden mixing:
rms(total) = 0.55390E-03 rms(broyden)= 0.55113E-03
rms(prec ) = 0.60269E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4350
7.3982 2.9969 2.7569 2.6769 1.8482 1.4826 1.4826 1.0968 1.0968 1.3137
1.3137 0.5315 0.5315 0.3734 0.3734 0.9817 0.9817 0.6676 0.6676 0.9025
0.9025 0.9607 0.9607 0.7890 0.7890
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22462.55951780
-Hartree energ DENC = -37169.03727089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.36999833
PAW double counting = 34876.85404533 -34207.31176210
entropy T*S EENTRO = -0.03518889
eigenvalues EBANDS = -2579.46611655
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.18490277 eV
energy without entropy = -444.14971388 energy(sigma->0) = -444.17317314
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 992
total energy-change (2. order) :-0.1419797E-04 (-0.6296401E-07)
number of electron 325.9999764 magnetization
augmentation part 9.1545896 magnetization
Broyden mixing:
rms(total) = 0.21452E-03 rms(broyden)= 0.20893E-03
rms(prec ) = 0.22625E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4367
7.4775 3.1996 2.8593 2.1462 2.1462 1.4539 1.4539 1.3097 1.3097 1.0994
1.0994 1.2657 1.2657 0.5315 0.5315 0.3734 0.3734 0.6676 0.6676 0.9695
0.9695 0.9086 0.9086 0.7973 0.7973 0.7721
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22462.55951780
-Hartree energ DENC = -37169.04876685
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.37007986
PAW double counting = 34877.01155454 -34207.46931636
entropy T*S EENTRO = -0.03512805
eigenvalues EBANDS = -2579.45473210
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.18491697 eV
energy without entropy = -444.14978891 energy(sigma->0) = -444.17320762
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.4687197E-05 (-0.3167742E-07)
number of electron 325.9999764 magnetization
augmentation part 9.1545896 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22462.55951780
-Hartree energ DENC = -37169.05852647
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.37035988
PAW double counting = 34877.12776506 -34207.58568557
entropy T*S EENTRO = -0.03507059
eigenvalues EBANDS = -2579.44515596
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.18492165 eV
energy without entropy = -444.14985106 energy(sigma->0) = -444.17323146
--------------------------------------------------------------------------------------------------------
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 -89.7345 2 -89.7629 3 -89.7328 4 -89.7326 5 -89.8589
6 -89.8724 7 -89.5944 8 -90.0760 9 -89.5932 10 -90.0701
11 -90.3473 12 -89.7014 13 -89.7373 14 -89.7121 15 -89.7892
16 -89.8509 17 -89.8460 18 -89.7104 19 -90.0671 20 -89.7256
21 -90.0782 22 -89.7306 23 -89.7737 24 -89.7336 25 -89.7349
26 -89.9615 27 -89.8631 28 -89.5668 29 -90.0805 30 -89.5959
31 -90.0685 32 -89.7066 33 -89.7371 34 -89.7076 35 -89.7791
36 -89.7916 37 -89.9322 38 -89.7303 39 -90.0660 40 -89.7362
41 -90.0758 42 -90.2308 43 -76.4957 44 -76.6774 45 -76.8628
46 -76.8650 47 -76.6110 48 -76.4248 49 -76.8645 50 -76.8653
51 -76.3692 52 -76.6478 53 -76.8563 54 -76.8625 55 -76.6519
56 -76.4699 57 -76.8651 58 -76.8591 59 -39.8732 60 -40.1680
61 -40.2008 62 -39.8369 63 -40.3018 64 -40.1982 65 -40.1711
66 -40.1673 67 -39.8151 68 -40.1754 69 -40.1981 70 -39.8206
71 -40.1998 72 -40.1669 73 -37.6499 74 -67.9254 75 -80.5674
76 -80.3712 77 -80.3604 78 -80.8654 79 -79.3078 80 -78.8101
E-fermi : -0.7668 XC(G=0): -5.5515 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.1247 2.00000
2 -24.9258 2.00000
3 -24.4336 2.00000
4 -24.3493 2.00000
5 -22.9278 2.00000
6 -21.6025 2.00000
7 -21.5593 2.00000
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10 -21.0710 2.00000
11 -21.0675 2.00000
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16 -20.6911 2.00000
17 -20.6357 2.00000
18 -20.6315 2.00000
19 -20.5822 2.00000
20 -20.5703 2.00000
21 -20.4943 2.00000
22 -20.3120 2.00000
23 -15.9758 2.00000
24 -12.2377 2.00000
25 -11.5639 2.00000
26 -11.2416 2.00000
27 -11.1621 2.00000
28 -10.8250 2.00000
29 -10.8151 2.00000
30 -10.6113 2.00000
31 -10.4975 2.00000
32 -10.3172 2.00000
33 -10.2897 2.00000
34 -10.1952 2.00000
35 -10.1809 2.00000
36 -10.0922 2.00000
37 -10.0723 2.00000
38 -9.9613 2.00000
39 -9.9357 2.00000
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48 -9.0479 2.00000
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50 -8.7617 2.00000
51 -8.7236 2.00000
52 -8.5877 2.00000
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55 -8.2161 2.00000
56 -8.0158 2.00000
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60 -7.6705 2.00000
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62 -7.5222 2.00000
63 -7.4549 2.00000
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70 -6.7917 2.00000
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73 -6.6628 2.00000
74 -6.6552 2.00000
75 -6.5864 2.00000
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78 -6.2613 2.00000
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80 -6.1240 2.00000
81 -5.8893 2.00000
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85 -5.6103 2.00000
86 -5.5893 2.00000
87 -5.5164 2.00000
88 -5.5111 2.00000
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91 -5.3212 2.00000
92 -5.2352 2.00000
93 -5.2252 2.00000
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95 -5.0114 2.00000
96 -4.9418 2.00000
97 -4.8911 2.00000
98 -4.8864 2.00000
99 -4.8699 2.00000
100 -4.8055 2.00000
101 -4.7405 2.00000
102 -4.6598 2.00000
103 -4.6442 2.00000
104 -4.5921 2.00000
105 -4.5807 2.00000
106 -4.5737 2.00000
107 -4.5234 2.00000
108 -4.5166 2.00000
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111 -4.3939 2.00000
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115 -4.2832 2.00000
116 -4.2575 2.00000
117 -4.1168 2.00000
118 -4.0808 2.00000
119 -3.9997 2.00000
120 -3.9927 2.00000
121 -3.9535 2.00000
122 -3.9501 2.00000
123 -3.8823 2.00000
124 -3.6438 2.00000
125 -3.6131 2.00000
126 -3.5996 2.00000
127 -3.5799 2.00000
128 -3.4903 2.00000
129 -3.4244 2.00000
130 -3.4105 2.00000
131 -3.3828 2.00000
132 -3.3605 2.00000
133 -3.3365 2.00000
134 -3.3293 2.00000
135 -3.0970 2.00000
136 -3.0591 2.00000
137 -3.0220 2.00000
138 -2.5368 2.00000
139 -2.5133 2.00000
140 -2.4348 2.00000
141 -2.3381 2.00000
142 -2.2990 2.00000
143 -2.2096 2.00000
144 -2.2055 2.00000
145 -2.1958 2.00000
146 -2.1689 2.00000
147 -2.1303 2.00000
148 -2.1221 2.00000
149 -2.1053 2.00000
150 -2.0515 2.00000
151 -1.9984 2.00000
152 -1.9478 2.00000
153 -1.8971 2.00000
154 -1.8443 2.00000
155 -1.8252 2.00000
156 -1.6967 2.00000
157 -1.6491 2.00000
158 -1.5778 2.00000
159 -1.5287 2.00000
160 -1.3331 2.00046
161 -1.0882 2.04549
162 -0.8591 1.69657
163 -0.7185 0.60426
164 -0.5334 -0.06980
165 0.4314 -0.00000
166 0.7453 -0.00000
167 0.7515 -0.00000
168 0.8228 -0.00000
169 0.8255 -0.00000
170 0.8312 -0.00000
171 1.0011 -0.00000
172 1.0270 -0.00000
173 1.0628 -0.00000
174 1.1143 -0.00000
175 1.1727 -0.00000
176 1.3210 -0.00000
177 1.3386 -0.00000
178 1.4856 -0.00000
179 1.6657 -0.00000
180 1.6970 -0.00000
181 1.8087 -0.00000
182 1.8139 -0.00000
183 2.1814 -0.00000
184 2.1907 -0.00000
185 2.2642 -0.00000
186 2.3383 -0.00000
187 2.3529 -0.00000
188 2.3935 -0.00000
189 2.5105 -0.00000
190 2.5597 -0.00000
191 2.5820 -0.00000
192 2.6102 -0.00000
193 2.6326 -0.00000
194 2.6692 -0.00000
195 2.6810 -0.00000
196 2.9237 -0.00000
197 2.9306 -0.00000
198 2.9963 -0.00000
199 3.0923 -0.00000
200 3.2625 -0.00000
201 3.2916 -0.00000
202 3.3019 -0.00000
203 3.3094 -0.00000
204 3.3222 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.1236 2.00000
2 -24.9258 2.00000
3 -24.4329 2.00000
4 -24.3487 2.00000
5 -22.9274 2.00000
6 -21.4454 2.00000
7 -21.4434 2.00000
8 -21.4124 2.00000
9 -21.4105 2.00000
10 -21.2989 2.00000
11 -21.2818 2.00000
12 -20.7522 2.00000
13 -20.7503 2.00000
14 -20.7352 2.00000
15 -20.7122 2.00000
16 -20.7094 2.00000
17 -20.6901 2.00000
18 -20.6505 2.00000
19 -20.5781 2.00000
20 -20.5062 2.00000
21 -20.4798 2.00000
22 -20.4497 2.00000
23 -15.9752 2.00000
24 -11.7117 2.00000
25 -11.7023 2.00000
26 -11.0979 2.00000
27 -11.0696 2.00000
28 -10.8626 2.00000
29 -10.8185 2.00000
30 -10.7051 2.00000
31 -10.6928 2.00000
32 -10.6222 2.00000
33 -10.5090 2.00000
34 -10.4420 2.00000
35 -10.3926 2.00000
36 -10.2277 2.00000
37 -10.1831 2.00000
38 -10.1649 2.00000
39 -10.1224 2.00000
40 -9.6285 2.00000
41 -9.6081 2.00000
42 -9.5582 2.00000
43 -9.4811 2.00000
44 -9.4420 2.00000
45 -9.3478 2.00000
46 -9.2829 2.00000
47 -9.2796 2.00000
48 -9.2258 2.00000
49 -9.1839 2.00000
50 -8.5875 2.00000
51 -8.5509 2.00000
52 -8.5295 2.00000
53 -8.3365 2.00000
54 -8.3292 2.00000
55 -8.2541 2.00000
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57 -7.9399 2.00000
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60 -7.4305 2.00000
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62 -7.3591 2.00000
63 -7.3433 2.00000
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65 -7.2202 2.00000
66 -6.9608 2.00000
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69 -6.7460 2.00000
70 -6.6577 2.00000
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72 -6.5187 2.00000
73 -6.4993 2.00000
74 -6.3935 2.00000
75 -6.2507 2.00000
76 -5.9772 2.00000
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78 -5.8666 2.00000
79 -5.8287 2.00000
80 -5.7788 2.00000
81 -5.7410 2.00000
82 -5.7034 2.00000
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84 -5.5449 2.00000
85 -5.5236 2.00000
86 -5.4551 2.00000
87 -5.3942 2.00000
88 -5.3423 2.00000
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90 -5.3104 2.00000
91 -5.2744 2.00000
92 -5.2619 2.00000
93 -5.2211 2.00000
94 -5.1624 2.00000
95 -5.1109 2.00000
96 -5.0733 2.00000
97 -5.0267 2.00000
98 -4.8906 2.00000
99 -4.8741 2.00000
100 -4.8549 2.00000
101 -4.8354 2.00000
102 -4.7892 2.00000
103 -4.7798 2.00000
104 -4.7599 2.00000
105 -4.6965 2.00000
106 -4.6544 2.00000
107 -4.5697 2.00000
108 -4.5526 2.00000
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110 -4.4378 2.00000
111 -4.4275 2.00000
112 -4.3990 2.00000
113 -4.3569 2.00000
114 -4.3354 2.00000
115 -4.2281 2.00000
116 -4.2123 2.00000
117 -4.1812 2.00000
118 -4.1499 2.00000
119 -4.0924 2.00000
120 -4.0675 2.00000
121 -3.9574 2.00000
122 -3.9414 2.00000
123 -3.8523 2.00000
124 -3.8222 2.00000
125 -3.7836 2.00000
126 -3.7286 2.00000
127 -3.7132 2.00000
128 -3.6923 2.00000
129 -3.5663 2.00000
130 -3.5212 2.00000
131 -3.4150 2.00000
132 -3.3415 2.00000
133 -3.3122 2.00000
134 -3.2436 2.00000
135 -3.2164 2.00000
136 -3.1505 2.00000
137 -3.1389 2.00000
138 -3.0564 2.00000
139 -2.9795 2.00000
140 -2.9598 2.00000
141 -2.9466 2.00000
142 -2.9056 2.00000
143 -2.7822 2.00000
144 -2.7506 2.00000
145 -2.5809 2.00000
146 -2.5031 2.00000
147 -2.2962 2.00000
148 -2.2174 2.00000
149 -2.2141 2.00000
150 -2.0983 2.00000
151 -2.0951 2.00000
152 -2.0479 2.00000
153 -2.0340 2.00000
154 -1.9254 2.00000
155 -1.9222 2.00000
156 -1.8946 2.00000
157 -1.8080 2.00000
158 -1.8020 2.00000
159 -1.7418 2.00000
160 -1.7306 2.00000
161 -1.6291 2.00000
162 -1.5835 2.00000
163 -1.5327 2.00000
164 -0.7174 0.59580
165 0.4904 -0.00000
166 0.4970 -0.00000
167 0.9624 -0.00000
168 0.9647 -0.00000
169 1.6512 -0.00000
170 1.6829 -0.00000
171 1.7300 -0.00000
172 1.7358 -0.00000
173 1.7518 -0.00000
174 1.7679 -0.00000
175 1.9062 -0.00000
176 1.9139 -0.00000
177 2.1031 -0.00000
178 2.1167 -0.00000
179 2.3144 -0.00000
180 2.3186 -0.00000
181 2.3747 -0.00000
182 2.3908 -0.00000
183 2.4823 -0.00000
184 2.4902 -0.00000
185 2.4994 -0.00000
186 2.5136 -0.00000
187 2.5306 -0.00000
188 2.5370 -0.00000
189 2.7168 -0.00000
190 2.7214 -0.00000
191 2.7513 -0.00000
192 2.7634 -0.00000
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194 2.9496 -0.00000
195 3.4465 -0.00000
196 3.4563 -0.00000
197 3.5358 -0.00000
198 3.5475 -0.00000
199 3.6073 -0.00000
200 3.6159 -0.00000
201 3.6336 -0.00000
202 3.6398 -0.00000
203 3.7375 -0.00000
204 3.7508 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.1241 2.00000
2 -24.9252 2.00000
3 -24.4333 2.00000
4 -24.3490 2.00000
5 -22.9274 2.00000
6 -21.5855 2.00000
7 -21.5771 2.00000
8 -21.4633 2.00000
9 -21.0714 2.00000
10 -21.0706 2.00000
11 -21.0679 2.00000
12 -21.0653 2.00000
13 -20.8915 2.00000
14 -20.8614 2.00000
15 -20.7457 2.00000
16 -20.6904 2.00000
17 -20.6337 2.00000
18 -20.6097 2.00000
19 -20.5904 2.00000
20 -20.5836 2.00000
21 -20.4876 2.00000
22 -20.3152 2.00000
23 -15.9758 2.00000
24 -11.9884 2.00000
25 -11.9577 2.00000
26 -11.3512 2.00000
27 -11.3151 2.00000
28 -10.7146 2.00000
29 -10.6598 2.00000
30 -10.3319 2.00000
31 -10.2531 2.00000
32 -10.2179 2.00000
33 -10.2145 2.00000
34 -10.1428 2.00000
35 -10.0762 2.00000
36 -10.0488 2.00000
37 -10.0326 2.00000
38 -10.0074 2.00000
39 -9.9673 2.00000
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50 -8.7295 2.00000
51 -8.6721 2.00000
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soft charge-density along one line, spin component 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 28396.39467-33851.71322 27917.81250 138.89334 -126.85075 -90.46660
Hartree 32835.29710-27568.25611 31902.13247 115.41197 -130.48989 -64.27317
E(xc) -1327.86221 -1329.29693 -1327.36271 0.15195 -0.02669 -0.14404
Local -65484.17703 57143.95816-64044.83104 -268.84510 264.49097 138.24157
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Kinetic 4562.00315 4553.67835 4503.90848 15.77864 -9.73050 9.93209
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.2750451 -17.2993423 -19.4769517 0.0816826 -1.4589315 -1.0991921
in kB -3.2565463 -13.1778984 -14.8367081 0.0622223 -1.1113515 -0.8373175
external PRESSURE = -10.4237176 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
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length of vectors
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0.259E+02 0.620E+03 0.502E+02 -.496E+02 -.641E+03 -.565E+02 0.236E+02 0.209E+02 0.630E+01 -.305E-04 -.431E-03 0.149E-03
0.262E+02 0.622E+03 -.501E+02 -.500E+02 -.643E+03 0.566E+02 0.239E+02 0.209E+02 -.653E+01 -.383E-04 -.669E-03 -.311E-03
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0.263E+02 0.622E+03 0.506E+02 -.502E+02 -.643E+03 -.570E+02 0.239E+02 0.209E+02 0.644E+01 -.313E-04 -.967E-03 -.167E-03
0.259E+02 0.618E+03 -.505E+02 -.496E+02 -.638E+03 0.565E+02 0.237E+02 0.206E+02 -.595E+01 -.354E-04 -.678E-03 0.320E-03
0.431E+02 -.313E+03 0.461E+02 -.702E+02 0.313E+03 -.241E+02 0.270E+02 -.966E-02 -.220E+02 -.132E-03 0.195E-02 0.378E-03
-.467E+02 -.444E+03 -.244E+02 0.689E+02 0.465E+03 0.304E+02 -.222E+02 -.214E+02 -.598E+01 -.208E-05 0.140E-02 0.242E-03
0.259E+02 0.620E+03 0.502E+02 -.495E+02 -.641E+03 -.565E+02 0.236E+02 0.209E+02 0.623E+01 -.424E-04 -.418E-03 0.148E-03
0.262E+02 0.622E+03 -.500E+02 -.500E+02 -.643E+03 0.565E+02 0.238E+02 0.209E+02 -.650E+01 -.415E-04 -.688E-03 -.311E-03
-.456E+02 -.449E+03 0.572E+01 0.680E+02 0.469E+03 -.121E+02 -.224E+02 -.207E+02 0.636E+01 -.476E-04 0.113E-02 -.104E-03
-.684E+01 -.201E+03 -.104E+02 0.616E+01 0.197E+03 -.735E+01 0.632E+00 0.461E+01 0.177E+02 -.247E-04 0.192E-02 -.594E-03
0.261E+02 0.622E+03 0.507E+02 -.500E+02 -.643E+03 -.572E+02 0.238E+02 0.209E+02 0.644E+01 -.429E-04 -.962E-03 -.165E-03
0.261E+02 0.618E+03 -.506E+02 -.497E+02 -.639E+03 0.567E+02 0.237E+02 0.207E+02 -.602E+01 -.300E-04 -.698E-03 0.326E-03
0.399E+02 -.851E+02 0.312E+02 -.450E+02 0.859E+02 -.357E+02 0.509E+01 -.870E+00 0.450E+01 0.154E-05 0.197E-03 0.199E-04
-.412E+02 0.109E+03 -.308E+02 0.465E+02 -.110E+03 0.355E+02 -.527E+01 0.819E+00 -.466E+01 -.203E-04 -.936E-04 0.281E-04
-.417E+02 0.109E+03 0.312E+02 0.470E+02 -.110E+03 -.359E+02 -.530E+01 0.860E+00 0.470E+01 -.490E-05 -.147E-03 -.486E-04
0.421E+02 -.858E+02 -.292E+02 -.473E+02 0.869E+02 0.337E+02 0.516E+01 -.110E+01 -.446E+01 0.288E-04 0.203E-03 -.515E-05
0.513E+02 -.115E+03 -.551E+01 -.575E+02 0.120E+03 0.365E+01 0.612E+01 -.520E+01 0.187E+01 -.418E-05 0.331E-03 -.869E-04
-.416E+02 0.109E+03 -.310E+02 0.469E+02 -.110E+03 0.357E+02 -.530E+01 0.855E+00 -.470E+01 0.396E-05 -.161E-03 -.395E-04
-.412E+02 0.109E+03 0.304E+02 0.465E+02 -.109E+03 -.350E+02 -.528E+01 0.852E+00 0.465E+01 0.369E-05 -.109E-03 0.495E-04
-.327E+02 -.117E+03 0.245E+02 0.381E+02 0.123E+03 -.249E+02 -.540E+01 -.594E+01 0.334E+00 -.167E-04 0.394E-03 0.558E-04
0.377E+02 -.822E+02 0.292E+02 -.429E+02 0.831E+02 -.336E+02 0.515E+01 -.905E+00 0.441E+01 0.239E-05 0.228E-03 0.158E-04
-.413E+02 0.109E+03 -.309E+02 0.465E+02 -.110E+03 0.355E+02 -.528E+01 0.832E+00 -.467E+01 0.286E-05 -.993E-04 0.465E-04
-.416E+02 0.109E+03 0.312E+02 0.469E+02 -.110E+03 -.359E+02 -.530E+01 0.858E+00 0.470E+01 0.163E-05 -.149E-03 -.556E-04
0.348E+02 -.854E+02 -.334E+02 -.399E+02 0.864E+02 0.379E+02 0.505E+01 -.102E+01 -.444E+01 -.369E-05 0.210E-03 -.101E-05
-.416E+02 0.109E+03 -.311E+02 0.470E+02 -.110E+03 0.358E+02 -.530E+01 0.850E+00 -.470E+01 0.101E-04 -.164E-03 -.354E-04
-.412E+02 0.109E+03 0.305E+02 0.465E+02 -.109E+03 -.351E+02 -.527E+01 0.832E+00 0.466E+01 0.352E-05 -.111E-03 0.470E-04
0.195E+02 -.127E+03 -.231E+02 -.198E+02 0.132E+03 0.234E+02 0.408E+00 -.528E+01 -.358E+00 0.315E-03 0.974E-03 -.430E-03
0.254E+02 -.473E+03 -.355E+02 -.264E+02 0.474E+03 0.365E+02 0.756E+00 -.595E+00 -.846E+00 0.590E-03 0.379E-02 -.907E-03
-.213E+03 -.755E+03 -.577E+02 0.255E+03 0.769E+03 0.503E+02 -.415E+02 -.143E+02 0.738E+01 -.711E-03 0.319E-02 -.117E-02
-.216E+02 -.754E+03 0.343E+03 0.289E+02 0.773E+03 -.386E+03 -.713E+01 -.187E+02 0.438E+02 0.102E-02 0.342E-02 0.178E-02
0.437E+02 -.786E+03 -.333E+03 -.525E+02 0.803E+03 0.376E+03 0.868E+01 -.170E+02 -.435E+02 -.273E-04 0.261E-02 -.149E-02
0.197E+03 -.742E+03 0.467E+02 -.236E+03 0.754E+03 -.402E+02 0.390E+02 -.120E+02 -.657E+01 0.360E-03 0.300E-02 0.258E-03
0.117E+03 -.843E+03 -.171E+03 -.121E+03 0.857E+03 0.177E+03 0.398E+01 -.137E+02 -.594E+01 0.413E-02 -.487E-03 -.559E-02
-.179E+03 -.737E+03 0.262E+03 0.185E+03 0.737E+03 -.270E+03 -.611E+01 0.614E+00 0.849E+01 -.190E-02 0.232E-02 0.329E-02
-----------------------------------------------------------------------------------------------
-.656E+02 0.152E+02 0.111E+02 0.227E-12 0.216E-11 0.568E-13 0.656E+02 -.152E+02 -.111E+02 0.391E-02 0.295E-01 -.477E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50119 7.77783 0.68282 0.002978 0.007107 0.006223
6.50508 9.75460 4.82042 -0.000850 0.014818 -0.005868
0.75369 7.77557 2.09105 0.002175 0.005235 0.001773
0.75591 9.70489 3.44453 -0.000791 0.011175 0.016628
6.55755 13.70643 4.73156 0.011547 -0.022294 -0.012125
0.79493 13.61527 3.33502 -0.023230 -0.027144 -0.001324
6.51235 11.61846 0.70186 0.007688 -0.008798 0.021812
6.47570 5.80838 4.79186 0.002057 -0.001852 -0.007126
0.76449 11.61266 2.09411 -0.016305 -0.012692 -0.023946
0.72736 5.78915 3.40212 0.002603 -0.001105 0.011152
2.54858 16.64956 5.73576 -0.095374 -0.159027 0.000056
6.50445 7.79248 6.11827 0.002569 -0.000205 0.008668
6.50687 9.71662 10.17754 0.008553 0.027983 -0.012087
0.75749 7.80533 7.51900 0.004156 0.009669 -0.002083
0.76284 9.78782 8.80357 -0.007201 -0.003381 0.006038
6.51215 13.61502 10.28040 0.015378 -0.006958 0.009345
0.77427 13.72247 8.92466 -0.007868 -0.072430 0.060852
6.51501 11.75294 6.09626 -0.002381 -0.011925 -0.000025
6.47559 5.78771 10.21631 0.001749 -0.004920 -0.011990
0.75976 11.78764 7.51436 -0.001942 -0.025824 -0.016476
0.72900 5.80945 8.83107 0.001589 0.006770 0.000586
2.66969 7.77739 0.68312 -0.004014 -0.003919 0.004244
2.67301 9.75920 4.81917 0.000205 -0.010892 -0.017322
4.58537 7.77696 2.09031 -0.002898 0.010077 0.004435
4.59047 9.70571 3.44463 0.000440 0.035408 0.008719
2.71689 13.67443 4.70062 -0.016702 0.092249 0.066524
4.64432 13.63700 3.34536 0.021093 -0.019860 0.016737
2.68476 11.60870 0.71881 0.007085 -0.039729 0.049217
2.64400 5.80355 4.79028 -0.000915 0.008631 -0.003458
4.60436 11.62460 2.10590 0.029413 -0.003431 -0.043437
4.56003 5.79202 3.40239 -0.001019 -0.006900 0.010732
2.67132 7.79180 6.11507 -0.000376 0.001697 0.004041
2.67812 9.71778 10.18237 -0.007951 0.003222 -0.015893
4.58702 7.79883 7.51629 -0.002263 -0.006674 -0.010950
4.59087 9.77347 8.80158 0.005786 -0.012962 0.016322
2.67072 13.59207 10.30896 0.053412 -0.020981 0.004704
4.57371 13.66536 8.93061 0.049841 -0.013935 0.004002
2.67549 11.75463 6.09963 -0.001207 -0.065976 0.020726
2.64442 5.78685 10.21707 -0.001508 -0.003768 -0.009894
4.59519 11.75894 7.50285 -0.003766 -0.019565 0.008255
4.55994 5.80674 8.83011 -0.002845 -0.001436 0.003147
4.57363 16.69021 8.05265 -0.002378 -0.048074 0.030109
2.72753 15.01771 5.65435 -0.018567 0.093248 -0.010773
0.85435 14.93463 2.29421 -0.001621 0.013506 -0.001951
2.55982 4.50425 5.86432 0.003116 0.010086 -0.001019
0.64167 4.47960 2.34058 0.002530 0.001288 0.002212
2.77895 14.90953 0.50647 0.009617 0.024782 0.024605
0.98910 15.17225 8.16536 -0.092826 -0.016503 -0.007783
2.55841 4.48071 0.44514 0.003501 -0.000462 -0.001206
0.64420 4.52191 7.74320 0.003865 0.002678 0.004145
6.54053 15.04061 5.70489 -0.043348 -0.025097 0.018438
4.70693 14.94317 2.29209 0.006216 0.012782 0.004820
6.39005 4.51065 5.86732 0.002602 -0.002103 -0.001122
4.47558 4.48347 2.33996 0.002117 -0.004207 0.001158
6.60282 14.93190 0.48477 0.012746 0.036407 0.005872
4.55878 15.05316 8.05628 -0.047507 0.013484 -0.012140
6.39089 4.48168 0.44428 0.000697 -0.001771 -0.000348
4.47487 4.51654 7.74570 0.004118 -0.001890 0.002004
0.09054 15.02733 1.63902 -0.012711 0.002612 0.000882
7.15074 4.42656 6.51912 0.001918 -0.000798 0.001050
1.40046 4.39068 1.68895 0.001638 -0.001444 -0.001228
2.01196 15.03482 1.14948 -0.018844 0.012380 0.019345
0.24271 15.76457 7.95310 -0.079057 0.047139 0.013344
7.14928 4.39325 1.09666 0.001363 -0.002023 0.001539
1.40613 4.43286 7.09333 0.000252 -0.000406 0.000435
7.21834 15.74736 5.64077 -0.010899 0.041614 -0.038222
3.93321 15.04036 1.64863 -0.007357 0.008509 0.001327
3.31982 4.41857 6.51647 0.001545 0.003508 0.000243
5.23388 4.39478 1.68772 0.002271 -0.002634 -0.002161
5.83900 15.04629 1.13792 -0.006775 -0.004647 -0.009036
3.31713 4.39306 1.09705 0.002184 -0.002416 0.002641
5.23612 4.43037 7.09469 0.002411 -0.001087 -0.001197
3.38667 18.39742 7.03585 0.072674 -0.427616 -0.108299
3.46759 17.31908 6.96234 -0.157354 -0.140544 0.114748
6.11171 17.09495 7.80790 0.074919 -0.010842 -0.072160
2.77502 17.21437 4.26189 0.133829 0.025550 -0.012047
4.29229 17.22454 9.53173 -0.029991 -0.026824 0.089767
0.95872 16.92400 5.95141 0.025575 -0.041941 -0.049491
3.44886 19.85575 6.98750 0.227848 0.302880 -0.333233
4.42784 19.40725 5.58399 -0.099227 0.465419 0.153802
-----------------------------------------------------------------------------------
total drift: 0.021194 0.013033 0.003304
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.1849216531 eV
energy without entropy= -444.1498510628 energy(sigma->0) = -444.17323146
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 11.4 %
volume of typ 2: 1.2 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.724 0.925 0.057 1.706
2 0.724 0.925 0.061 1.709
3 0.724 0.925 0.057 1.706
4 0.723 0.931 0.062 1.716
5 0.705 0.924 0.166 1.794
6 0.710 0.927 0.152 1.789
7 0.726 0.936 0.059 1.720
8 0.706 0.915 0.148 1.769
9 0.726 0.938 0.059 1.723
10 0.706 0.916 0.148 1.771
11 0.628 0.949 0.476 2.054
12 0.725 0.926 0.057 1.708
13 0.723 0.930 0.062 1.715
14 0.725 0.923 0.057 1.705
15 0.724 0.920 0.060 1.703
16 0.711 0.925 0.152 1.787
17 0.706 0.925 0.166 1.796
18 0.726 0.919 0.055 1.700
19 0.706 0.917 0.149 1.772
20 0.727 0.914 0.055 1.695
21 0.706 0.915 0.148 1.769
22 0.724 0.925 0.057 1.706
23 0.723 0.924 0.060 1.708
24 0.724 0.925 0.057 1.706
25 0.723 0.930 0.062 1.716
26 0.704 0.919 0.169 1.792
27 0.710 0.923 0.152 1.786
28 0.726 0.942 0.060 1.727
29 0.706 0.914 0.148 1.769
30 0.726 0.935 0.058 1.719
31 0.706 0.917 0.148 1.771
32 0.725 0.925 0.057 1.707
33 0.723 0.930 0.062 1.715
34 0.725 0.925 0.057 1.707
35 0.723 0.923 0.060 1.707
36 0.710 0.933 0.154 1.797
37 0.704 0.921 0.172 1.797
38 0.725 0.920 0.056 1.701
39 0.706 0.917 0.149 1.772
40 0.725 0.919 0.055 1.699
41 0.706 0.915 0.148 1.770
42 0.629 0.958 0.487 2.074
43 1.236 2.971 0.005 4.212
44 1.247 2.935 0.009 4.192
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.247 2.937 0.009 4.193
48 1.246 2.942 0.010 4.198
49 1.247 2.932 0.009 4.188
50 1.247 2.932 0.009 4.188
51 1.244 2.944 0.010 4.198
52 1.247 2.936 0.009 4.192
53 1.247 2.932 0.009 4.188
54 1.247 2.932 0.009 4.188
55 1.247 2.936 0.009 4.192
56 1.236 2.977 0.005 4.218
57 1.247 2.932 0.009 4.188
58 1.247 2.932 0.009 4.188
59 0.137 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.137 0.006 0.000 0.143
63 0.148 0.006 0.000 0.154
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.145 0.006 0.000 0.151
67 0.136 0.006 0.000 0.142
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.136 0.006 0.000 0.142
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.132 0.005 0.000 0.137
74 0.963 2.260 0.007 3.230
75 1.472 3.754 0.005 5.231
76 1.474 3.750 0.006 5.230
77 1.474 3.752 0.006 5.231
78 1.471 3.756 0.005 5.232
79 1.499 3.576 0.003 5.078
80 1.503 3.548 0.002 5.053
--------------------------------------------------
tot 61.82 110.38 5.01 177.21
total amount of memory used by VASP MPI-rank0 810223. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9208. kBytes
fftplans : 75476. kBytes
grid : 187729. kBytes
one-center: 245. kBytes
wavefun : 507565. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 787.775
User time (sec): 785.795
System time (sec): 1.980
Elapsed time (sec): 787.911
Maximum memory used (kb): 1605328.
Average memory used (kb): N/A
Minor page faults: 182732
Major page faults: 0
Voluntary context switches: 8590