./iterations/neb0_image03_iter38_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 16:45:20
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.848 0.307 0.063- 13 2.36 24 2.38 3 2.38 19 2.38
2 0.849 0.385 0.445- 12 2.35 25 2.36 4 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 26 2.36 9 2.36 5 2.36
7 0.849 0.458 0.065- 13 2.34 16 2.36 30 2.37 9 2.37
8 0.845 0.229 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.100 0.458 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 0.332 0.658 0.529- 76 1.60 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 32 2.37 12 2.37 21 2.39
15 0.099 0.386 0.813- 13 2.36 33 2.36 14 2.36 20 2.38
16 0.849 0.537 0.949- 55 1.68 17 2.35 7 2.36 37 2.36
17 0.100 0.542 0.823- 48 1.66 36 2.35 16 2.35 20 2.39
18 0.850 0.464 0.562- 2 2.37 20 2.38 40 2.38 5 2.38
19 0.845 0.229 0.943- 57 1.69 21 2.36 41 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 0.444- 25 2.36 32 2.36 4 2.36 38 2.38
24 0.598 0.307 0.193- 25 2.35 1 2.38 22 2.38 31 2.38
25 0.599 0.383 0.318- 30 2.34 24 2.35 2 2.36 23 2.36
26 0.355 0.540 0.434- 43 1.65 27 2.35 6 2.36 38 2.38
27 0.606 0.539 0.309- 52 1.68 26 2.35 5 2.36 30 2.37
28 0.351 0.458 0.066- 33 2.34 36 2.35 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 0.195- 25 2.34 7 2.37 28 2.37 27 2.37
31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38
32 0.348 0.308 0.564- 23 2.36 14 2.37 34 2.37 29 2.39
33 0.350 0.384 0.940- 28 2.34 22 2.36 35 2.36 15 2.36
34 0.599 0.308 0.693- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.599 0.386 0.812- 13 2.36 34 2.36 33 2.36 40 2.37
36 0.348 0.537 0.951- 47 1.68 28 2.35 37 2.35 17 2.35
37 0.597 0.540 0.823- 56 1.64 36 2.35 16 2.36 40 2.38
38 0.349 0.464 0.563- 23 2.38 26 2.38 40 2.38 20 2.38
39 0.345 0.228 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.600 0.464 0.692- 35 2.37 38 2.38 37 2.38 18 2.38
41 0.595 0.229 0.815- 58 1.69 19 2.36 39 2.36 34 2.39
42 0.598 0.659 0.743- 77 1.60 75 1.61 56 1.64 74 1.67
43 0.358 0.594 0.520- 11 1.64 26 1.65
44 0.112 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 0.362 0.589 0.047- 62 1.01 36 1.68
48 0.129 0.599 0.753- 63 0.97 17 1.66
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 0.853 0.594 0.526- 66 0.98 5 1.65
52 0.614 0.590 0.211- 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 0.589 0.045- 70 1.01 16 1.68
56 0.595 0.595 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 0.262 0.594 0.106- 47 1.01
63 0.034 0.623 0.732- 48 0.97
64 0.933 0.173 0.101- 57 1.00
65 0.183 0.175 0.655- 50 1.01
66 0.943 0.622 0.522- 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 0.446 0.726 0.646- 74 1.07
74 0.453 0.684 0.642- 73 1.07 11 1.67 42 1.67
75 0.800 0.675 0.721- 42 1.61
76 0.362 0.679 0.392- 11 1.60
77 0.559 0.680 0.879- 42 1.60
78 0.125 0.668 0.552- 11 1.63
79 0.446 0.784 0.649-
80 0.575 0.765 0.518-
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)
0.848349340 0.307126730 0.063000760
0.848761680 0.385135430 0.444630290
0.098313190 0.307013380 0.192895270
0.098524230 0.383144330 0.317866810
0.855704440 0.541332100 0.436566690
0.104024740 0.537558840 0.307787980
0.849072280 0.458466140 0.065284220
0.844970200 0.229325170 0.442155190
0.099630560 0.458382830 0.192982350
0.094834160 0.228577620 0.313940710
0.332159600 0.657884200 0.529329660
0.848788220 0.307685440 0.564576020
0.849073560 0.383613110 0.939034650
0.098720710 0.308123410 0.693779270
0.099483170 0.386285200 0.812544220
0.849078320 0.537358120 0.948798170
0.099760880 0.541527510 0.823499540
0.850125880 0.464044660 0.562055420
0.845009370 0.228524660 0.942685010
0.099086260 0.465249590 0.693183870
0.095058050 0.229390110 0.814889880
0.348387570 0.307107640 0.063045400
0.348986410 0.385076990 0.444264520
0.598395940 0.307122150 0.192843040
0.599186330 0.383167920 0.317897640
0.354655540 0.540174830 0.434091690
0.605610140 0.538562090 0.309027330
0.350581960 0.458347130 0.066438810
0.344958720 0.229090870 0.441994080
0.600558760 0.458936120 0.194715130
0.594997300 0.228708440 0.313933050
0.348485030 0.307518240 0.564421580
0.349557750 0.383715940 0.939529580
0.598583380 0.307904630 0.693468300
0.599205720 0.385900150 0.812227300
0.348348010 0.536790890 0.950745510
0.596872880 0.539891870 0.823322090
0.349482830 0.464026370 0.562585280
0.344985850 0.228498350 0.942785360
0.599980450 0.464391250 0.692452890
0.594964470 0.229262950 0.814853750
0.597558890 0.659436640 0.742663160
0.357867180 0.593624070 0.520393160
0.111674540 0.589598060 0.211509240
0.333945610 0.177828810 0.541166170
0.083666060 0.176904930 0.215932120
0.362466170 0.588707760 0.046634390
0.128772780 0.599292430 0.753369730
0.333776270 0.176950560 0.041115010
0.083970950 0.178588020 0.714470620
0.853250890 0.594144820 0.526108330
0.614245680 0.589902120 0.211141410
0.833805720 0.178119790 0.541459240
0.583969450 0.177059300 0.215872480
0.861829350 0.589443990 0.044644520
0.594664370 0.594724220 0.742839090
0.833923300 0.176992110 0.041044900
0.583839480 0.178364880 0.714686720
0.012002640 0.593478960 0.151150180
0.933092970 0.174767070 0.601578490
0.182724190 0.173354330 0.155853430
0.262421820 0.593598550 0.106068330
0.034142830 0.623176370 0.731938590
0.932906600 0.173458830 0.101211290
0.183439800 0.175032520 0.654566580
0.943499240 0.621576130 0.521693150
0.513409330 0.593882030 0.151677530
0.433136940 0.174441820 0.601327110
0.682946630 0.173503900 0.155724740
0.762255100 0.593990610 0.104969050
0.432831710 0.173443130 0.101213840
0.683233330 0.174933980 0.654670550
0.446188250 0.726157110 0.646354210
0.453099940 0.683967110 0.641878460
0.799618990 0.674855710 0.721182230
0.362387120 0.679081090 0.392252590
0.558735240 0.680393190 0.879203540
0.124502940 0.668353030 0.551733790
0.446257550 0.784287040 0.648547830
0.574668910 0.765075870 0.518277270
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)
0.84834934 0.30712673 0.06300076
0.84876168 0.38513543 0.44463029
0.09831319 0.30701338 0.19289527
0.09852423 0.38314433 0.31786681
0.85570444 0.54133210 0.43656669
0.10402474 0.53755884 0.30778798
0.84907228 0.45846614 0.06528422
0.84497020 0.22932517 0.44215519
0.09963056 0.45838283 0.19298235
0.09483416 0.22857762 0.31394071
0.33215960 0.65788420 0.52932966
0.84878822 0.30768544 0.56457602
0.84907356 0.38361311 0.93903465
0.09872071 0.30812341 0.69377927
0.09948317 0.38628520 0.81254422
0.84907832 0.53735812 0.94879817
0.09976088 0.54152751 0.82349954
0.85012588 0.46404466 0.56205542
0.84500937 0.22852466 0.94268501
0.09908626 0.46524959 0.69318387
0.09505805 0.22939011 0.81488988
0.34838757 0.30710764 0.06304540
0.34898641 0.38507699 0.44426452
0.59839594 0.30712215 0.19284304
0.59918633 0.38316792 0.31789764
0.35465554 0.54017483 0.43409169
0.60561014 0.53856209 0.30902733
0.35058196 0.45834713 0.06643881
0.34495872 0.22909087 0.44199408
0.60055876 0.45893612 0.19471513
0.59499730 0.22870844 0.31393305
0.34848503 0.30751824 0.56442158
0.34955775 0.38371594 0.93952958
0.59858338 0.30790463 0.69346830
0.59920572 0.38590015 0.81222730
0.34834801 0.53679089 0.95074551
0.59687288 0.53989187 0.82332209
0.34948283 0.46402637 0.56258528
0.34498585 0.22849835 0.94278536
0.59998045 0.46439125 0.69245289
0.59496447 0.22926295 0.81485375
0.59755889 0.65943664 0.74266316
0.35786718 0.59362407 0.52039316
0.11167454 0.58959806 0.21150924
0.33394561 0.17782881 0.54116617
0.08366606 0.17690493 0.21593212
0.36246617 0.58870776 0.04663439
0.12877278 0.59929243 0.75336973
0.33377627 0.17695056 0.04111501
0.08397095 0.17858802 0.71447062
0.85325089 0.59414482 0.52610833
0.61424568 0.58990212 0.21114141
0.83380572 0.17811979 0.54145924
0.58396945 0.17705930 0.21587248
0.86182935 0.58944399 0.04464452
0.59466437 0.59472422 0.74283909
0.83392330 0.17699211 0.04104490
0.58383948 0.17836488 0.71468672
0.01200264 0.59347896 0.15115018
0.93309297 0.17476707 0.60157849
0.18272419 0.17335433 0.15585343
0.26242182 0.59359855 0.10606833
0.03414283 0.62317637 0.73193859
0.93290660 0.17345883 0.10121129
0.18343980 0.17503252 0.65456658
0.94349924 0.62157613 0.52169315
0.51340933 0.59388203 0.15167753
0.43313694 0.17444182 0.60132711
0.68294663 0.17350390 0.15572474
0.76225510 0.59399061 0.10496905
0.43283171 0.17344313 0.10121384
0.68323333 0.17493398 0.65467055
0.44618825 0.72615711 0.64635421
0.45309994 0.68396711 0.64187846
0.79961899 0.67485571 0.72118223
0.36238712 0.67908109 0.39225259
0.55873524 0.68039319 0.87920354
0.12450294 0.66835303 0.55173379
0.44625755 0.78428704 0.64854783
0.57466891 0.76507587 0.51827727
position of ions in cartesian coordinates (Angst):
6.50098583 7.77835299 0.68275562
6.50414563 9.75401693 4.81857406
0.75338381 7.77548226 2.09045619
0.75500103 9.70358993 3.44480527
6.55734869 13.70988503 4.73118673
0.79715199 13.61432269 3.33557836
6.50652579 11.61120515 0.70750207
6.47509114 5.80793512 4.79175075
0.76347894 11.60909523 2.09139990
0.72672365 5.78900252 3.40225710
2.54537223 16.66170683 5.73648315
6.50434901 7.79250299 6.11845712
6.50653560 9.71546235 10.17656265
0.75650667 7.80359511 7.51866633
0.76234948 9.78313623 8.80575297
6.50657207 13.60923922 10.28237246
0.76447760 13.71483402 8.92447862
6.51459963 11.75248787 6.09114072
6.47539130 5.78766124 10.21612255
0.75930792 11.78300417 7.51221383
0.72843934 5.80957980 8.83117350
2.66972879 7.77786951 0.68323939
2.67431776 9.75253686 4.81461011
4.58556793 7.77823700 2.08989016
4.59162477 9.70418738 3.44513938
2.71776087 13.68057578 4.70436451
4.64085106 13.63973120 3.34900952
2.68654462 11.60819108 0.72001466
2.64345317 5.80200119 4.79000476
4.60214183 11.62310796 2.11017849
4.55952381 5.79231569 3.40217409
2.67047563 7.78826845 6.11678341
2.67869599 9.71806664 10.18192634
4.58700430 7.79805424 7.51529627
4.59177335 9.77338438 8.80231843
2.66942564 13.59487344 10.30347629
4.57389657 13.67340948 8.92255555
2.67812187 11.75202465 6.09688295
2.64366107 5.78699491 10.21721007
4.59771019 11.76126568 7.50429201
4.55927223 5.80635932 8.83078195
4.57915353 16.70102423 8.04843376
2.74237199 15.03424192 5.63963598
0.85577317 14.93227839 2.29218063
2.55905860 4.50372801 5.86475849
0.64114138 4.48032964 2.34011253
2.77761451 14.90973047 0.50538901
0.98679869 15.17779994 8.16446364
2.55776093 4.48148527 0.44557405
0.64347779 4.52295591 7.74290387
6.53854690 15.04743054 5.70157276
4.70702607 14.93997907 2.28819436
6.38953661 4.51109743 5.86793456
4.47501629 4.48423924 2.33946619
6.60428449 14.92837638 0.48382427
4.55697253 15.06210454 8.05034036
6.39043764 4.48253758 0.44481425
4.47402032 4.51730462 7.74524580
0.09197743 15.03056684 1.63805380
7.15038474 4.42618577 6.51946251
1.40023374 4.39040643 1.68902414
2.01096465 15.03359560 1.14949007
0.26163992 15.78268938 7.93220880
7.14895657 4.39305302 1.09685306
1.40571753 4.43290861 7.09370821
7.23012903 15.74216138 5.65372431
3.93430704 15.04077507 1.64376883
3.31917168 4.41794842 6.51673824
5.23348832 4.39419447 1.68762950
5.84123706 15.04352499 1.13757689
3.31683268 4.39265540 1.09688070
5.23568533 4.43041296 7.09483496
3.41918518 18.39080020 7.00470863
3.47215015 17.32228782 6.95620376
6.12756028 17.09153068 7.81563933
2.77700874 17.19854350 4.25094330
4.28164402 17.23177401 9.52815736
0.95407848 16.92684251 5.97928253
3.41971623 19.86301043 7.02848146
4.40374532 19.37646450 5.61670553
--------------------------------------------------------------------------------------------------------
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 810225. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9210. 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 2355
Maximum index for augmentation-charges 4211 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) : 0.2098592E+04 (-0.1159957E+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 = 22468.59483044
-Hartree energ DENC = -36651.58219875
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.77260594
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01250905
eigenvalues EBANDS = -528.29351089
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2098.59158868 eV
energy without entropy = 2098.57907963 energy(sigma->0) = 2098.58741899
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) :-0.2237562E+04 (-0.2147832E+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 = 22468.59483044
-Hartree energ DENC = -36651.58219875
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.77260594
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00730701
eigenvalues EBANDS = -2765.85042729
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -138.97052976 eV
energy without entropy = -138.97783677 energy(sigma->0) = -138.97296543
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.3250494E+03 (-0.3195901E+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 = 22468.59483044
-Hartree energ DENC = -36651.58219875
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.77260594
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03203892
eigenvalues EBANDS = -3090.86051939
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -464.01996779 eV
energy without entropy = -463.98792887 energy(sigma->0) = -464.00928815
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.1306334E+02 (-0.1301407E+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 = 22468.59483044
-Hartree energ DENC = -36651.58219875
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.77260594
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03077725
eigenvalues EBANDS = -3103.92511690
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.08330363 eV
energy without entropy = -477.05252638 energy(sigma->0) = -477.07304454
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) :-0.4657598E+00 (-0.4655422E+00)
number of electron 325.9999993 magnetization
augmentation part 12.3268116 magnetization
Broyden mixing:
rms(total) = 0.43227E+01 rms(broyden)= 0.43196E+01
rms(prec ) = 0.45244E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22468.59483044
-Hartree energ DENC = -36651.58219875
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.77260594
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03091067
eigenvalues EBANDS = -3104.39074329
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.54906344 eV
energy without entropy = -477.51815277 energy(sigma->0) = -477.53875989
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) : 0.2492749E+02 (-0.1472915E+02)
number of electron 325.9999910 magnetization
augmentation part 7.9003447 magnetization
Broyden mixing:
rms(total) = 0.42049E+01 rms(broyden)= 0.42028E+01
rms(prec ) = 0.46128E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5237
0.5237
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22468.59483044
-Hartree energ DENC = -37042.42050718
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.86855109
PAW double counting = 19946.37804439 -19277.87190474
entropy T*S EENTRO = 0.01946873
eigenvalues EBANDS = -2709.07193242
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -452.62157549 eV
energy without entropy = -452.64104422 energy(sigma->0) = -452.62806507
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) :-0.1359022E+01 (-0.1289181E+02)
number of electron 326.0000022 magnetization
augmentation part 9.5996401 magnetization
Broyden mixing:
rms(total) = 0.21870E+01 rms(broyden)= 0.21838E+01
rms(prec ) = 0.23227E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7561
1.1566 0.3556
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22468.59483044
-Hartree energ DENC = -37076.31040454
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.45675736
PAW double counting = 23436.91139640 -22766.51943806
entropy T*S EENTRO = -0.02293680
eigenvalues EBANDS = -2676.97267676
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -453.98059777 eV
energy without entropy = -453.95766097 energy(sigma->0) = -453.97295217
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) : 0.6461062E+01 (-0.9704625E+00)
number of electron 326.0000019 magnetization
augmentation part 9.6436318 magnetization
Broyden mixing:
rms(total) = 0.13670E+01 rms(broyden)= 0.13669E+01
rms(prec ) = 0.15005E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1155
0.3961 0.9535 1.9970
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22468.59483044
-Hartree energ DENC = -37124.92438259
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.25857303
PAW double counting = 28976.81196835 -28307.35433827
entropy T*S EENTRO = -0.01389439
eigenvalues EBANDS = -2625.77416655
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.51953576 eV
energy without entropy = -447.50564137 energy(sigma->0) = -447.51490430
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.6634481E+00 (-0.1563040E+01)
number of electron 325.9999953 magnetization
augmentation part 8.8325382 magnetization
Broyden mixing:
rms(total) = 0.11956E+01 rms(broyden)= 0.11851E+01
rms(prec ) = 0.12509E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8834
1.9764 0.9669 0.3866 0.2038
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22468.59483044
-Hartree energ DENC = -37152.23479748
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.57898873
PAW double counting = 34827.44274347 -34159.13886021
entropy T*S EENTRO = 0.02115357
eigenvalues EBANDS = -2603.00202037
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.85608764 eV
energy without entropy = -446.87724121 energy(sigma->0) = -446.86313883
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) : 0.8100703E+00 (-0.4036753E+00)
number of electron 325.9999950 magnetization
augmentation part 8.8197961 magnetization
Broyden mixing:
rms(total) = 0.10788E+01 rms(broyden)= 0.10781E+01
rms(prec ) = 0.11317E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8405
1.9180 0.9663 0.3951 0.4615 0.4615
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22468.59483044
-Hartree energ DENC = -37153.53482386
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.57863241
PAW double counting = 34897.73782535 -34229.18881515
entropy T*S EENTRO = 0.03286322
eigenvalues EBANDS = -2601.14840392
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.04601731 eV
energy without entropy = -446.07888053 energy(sigma->0) = -446.05697172
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) : 0.5657897E+00 (-0.3639179E-01)
number of electron 325.9999953 magnetization
augmentation part 8.8523029 magnetization
Broyden mixing:
rms(total) = 0.95896E+00 rms(broyden)= 0.95864E+00
rms(prec ) = 0.10149E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9285
1.6500 1.1095 1.1095 0.9267 0.3959 0.3792
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22468.59483044
-Hartree energ DENC = -37151.91872720
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.37803078
PAW double counting = 34543.75046094 -33874.90907974
entropy T*S EENTRO = 0.01400201
eigenvalues EBANDS = -2602.27161905
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.48022762 eV
energy without entropy = -445.49422963 energy(sigma->0) = -445.48489495
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.1087762E+01 (-0.2531387E+00)
number of electron 326.0000013 magnetization
augmentation part 9.6214742 magnetization
Broyden mixing:
rms(total) = 0.10123E+01 rms(broyden)= 0.10003E+01
rms(prec ) = 0.11169E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9477
2.2273 1.0113 1.0113 0.8176 0.8176 0.3746 0.3746
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22468.59483044
-Hartree energ DENC = -37153.01019170
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.52563603
PAW double counting = 33410.77027021 -32741.15667226
entropy T*S EENTRO = -0.00388500
eigenvalues EBANDS = -2599.99432766
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39246573 eV
energy without entropy = -444.38858073 energy(sigma->0) = -444.39117073
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.1844494E+00 (-0.1218415E+01)
number of electron 325.9999952 magnetization
augmentation part 8.9328412 magnetization
Broyden mixing:
rms(total) = 0.59191E+00 rms(broyden)= 0.57792E+00
rms(prec ) = 0.63286E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8948
2.3258 1.0707 1.0707 0.7181 0.6200 0.6200 0.3807 0.3520
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22468.59483044
-Hartree energ DENC = -37154.64494819
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.08328522
PAW double counting = 34636.58066332 -33967.18018051
entropy T*S EENTRO = 0.00338359
eigenvalues EBANDS = -2599.89582326
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.57691518 eV
energy without entropy = -444.58029877 energy(sigma->0) = -444.57804304
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) : 0.4374958E+00 (-0.2691799E-01)
number of electron 325.9999961 magnetization
augmentation part 9.0204857 magnetization
Broyden mixing:
rms(total) = 0.27531E+00 rms(broyden)= 0.27522E+00
rms(prec ) = 0.30601E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9536
2.3475 1.2894 1.2894 1.0232 0.5806 0.5806 0.7279 0.3718 0.3718
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22468.59483044
-Hartree energ DENC = -37157.95245074
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.99922149
PAW double counting = 34502.55280127 -33833.03368236
entropy T*S EENTRO = -0.02733127
eigenvalues EBANDS = -2596.15468237
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.13941934 eV
energy without entropy = -444.11208806 energy(sigma->0) = -444.13030891
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) : 0.9318178E-02 (-0.5827080E-01)
number of electron 325.9999984 magnetization
augmentation part 9.3096665 magnetization
Broyden mixing:
rms(total) = 0.36675E+00 rms(broyden)= 0.36173E+00
rms(prec ) = 0.39476E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0113
2.3508 1.6272 1.6272 0.8998 0.8998 0.8975 0.5310 0.5310 0.3744 0.3744
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22468.59483044
-Hartree energ DENC = -37161.09812287
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.90480504
PAW double counting = 34532.04931713 -33862.43598249
entropy T*S EENTRO = -0.06941035
eigenvalues EBANDS = -2592.95741227
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.13010116 eV
energy without entropy = -444.06069081 energy(sigma->0) = -444.10696438
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) : 0.5395332E-02 (-0.1147931E-01)
number of electron 325.9999967 magnetization
augmentation part 9.1106644 magnetization
Broyden mixing:
rms(total) = 0.13578E+00 rms(broyden)= 0.13125E+00
rms(prec ) = 0.14448E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0558
2.4725 1.8721 1.8721 0.9355 0.9355 0.8709 0.8709 0.5179 0.5179 0.3746
0.3746
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22468.59483044
-Hartree energ DENC = -37165.19489097
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.14529685
PAW double counting = 34755.21268980 -34085.67576292
entropy T*S EENTRO = -0.01899747
eigenvalues EBANDS = -2589.06974576
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.12470583 eV
energy without entropy = -444.10570835 energy(sigma->0) = -444.11837334
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) :-0.1760195E-01 (-0.1370509E-02)
number of electron 325.9999980 magnetization
augmentation part 9.2516482 magnetization
Broyden mixing:
rms(total) = 0.21299E+00 rms(broyden)= 0.21108E+00
rms(prec ) = 0.23467E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0580
2.3368 2.1618 1.4957 1.4957 0.9917 0.9917 0.6980 0.6980 0.5381 0.5381
0.3751 0.3751
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22468.59483044
-Hartree energ DENC = -37169.29467523
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.23007158
PAW double counting = 34804.33812799 -34134.78223402
entropy T*S EENTRO = -0.06359720
eigenvalues EBANDS = -2585.04670555
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.14230778 eV
energy without entropy = -444.07871058 energy(sigma->0) = -444.12110871
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) : 0.2124797E-01 (-0.4734630E-03)
number of electron 325.9999974 magnetization
augmentation part 9.1871522 magnetization
Broyden mixing:
rms(total) = 0.69849E-01 rms(broyden)= 0.69071E-01
rms(prec ) = 0.76135E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0926
2.3736 2.0742 1.7665 1.7665 1.0272 1.0272 0.9753 0.5368 0.5368 0.6848
0.6848 0.3750 0.3750
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22468.59483044
-Hartree energ DENC = -37169.45398928
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.26688874
PAW double counting = 34792.92504413 -34123.36068795
entropy T*S EENTRO = -0.04753434
eigenvalues EBANDS = -2584.92748576
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.12105981 eV
energy without entropy = -444.07352547 energy(sigma->0) = -444.10521503
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) :-0.1421081E-01 (-0.9208450E-03)
number of electron 325.9999967 magnetization
augmentation part 9.1143238 magnetization
Broyden mixing:
rms(total) = 0.10225E+00 rms(broyden)= 0.10055E+00
rms(prec ) = 0.11086E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0983
2.8564 2.5032 1.4646 1.4646 1.0388 1.0388 1.0320 0.8143 0.6687 0.6687
0.5381 0.5381 0.3750 0.3750
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22468.59483044
-Hartree energ DENC = -37170.42269853
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.33892860
PAW double counting = 34843.74872939 -34174.20996006
entropy T*S EENTRO = -0.02178208
eigenvalues EBANDS = -2584.04519259
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.13527062 eV
energy without entropy = -444.11348854 energy(sigma->0) = -444.12800992
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) : 0.3506145E-02 (-0.2404182E-03)
number of electron 325.9999971 magnetization
augmentation part 9.1503305 magnetization
Broyden mixing:
rms(total) = 0.15867E-01 rms(broyden)= 0.14971E-01
rms(prec ) = 0.16331E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1048
2.6114 2.4112 1.5394 1.5394 1.2498 1.2498 0.9950 0.9004 0.9004 0.6748
0.6748 0.5378 0.5378 0.3750 0.3750
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22468.59483044
-Hartree energ DENC = -37171.43500613
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.34220534
PAW double counting = 34836.29561226 -34166.75094716
entropy T*S EENTRO = -0.03579304
eigenvalues EBANDS = -2583.02454040
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.13176447 eV
energy without entropy = -444.09597143 energy(sigma->0) = -444.11983346
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.3233273E-02 (-0.1157998E-03)
number of electron 325.9999972 magnetization
augmentation part 9.1613879 magnetization
Broyden mixing:
rms(total) = 0.11458E-01 rms(broyden)= 0.10979E-01
rms(prec ) = 0.12611E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1022
2.8835 2.4994 1.5164 1.5164 1.2451 1.2451 0.8864 0.8864 0.9041 0.9041
0.5379 0.5379 0.6613 0.6613 0.3750 0.3750
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22468.59483044
-Hartree energ DENC = -37171.57417689
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.33135967
PAW double counting = 34824.63745890 -34155.09036292
entropy T*S EENTRO = -0.03940187
eigenvalues EBANDS = -2582.87657928
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.13499775 eV
energy without entropy = -444.09559588 energy(sigma->0) = -444.12186379
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) :-0.1550249E-02 (-0.1685658E-04)
number of electron 325.9999971 magnetization
augmentation part 9.1581758 magnetization
Broyden mixing:
rms(total) = 0.33873E-02 rms(broyden)= 0.33812E-02
rms(prec ) = 0.43526E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1716
3.0249 2.9006 1.7729 1.5067 1.5067 1.1844 1.1844 0.9392 0.9392 0.8977
0.8977 0.5379 0.5379 0.6685 0.6685 0.3750 0.3750
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22468.59483044
-Hartree energ DENC = -37172.00144881
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.33754304
PAW double counting = 34825.00285057 -34155.45849261
entropy T*S EENTRO = -0.03797156
eigenvalues EBANDS = -2582.45573327
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.13654799 eV
energy without entropy = -444.09857643 energy(sigma->0) = -444.12389081
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.1456019E-02 (-0.3224767E-04)
number of electron 325.9999972 magnetization
augmentation part 9.1633230 magnetization
Broyden mixing:
rms(total) = 0.13814E-01 rms(broyden)= 0.13772E-01
rms(prec ) = 0.15356E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1914
3.7093 2.6764 2.3390 1.5063 1.5063 1.1071 1.1071 0.5379 0.5379 0.3750
0.3750 0.9140 0.9140 0.9030 0.8128 0.8128 0.6557 0.6557
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22468.59483044
-Hartree energ DENC = -37172.61347260
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.33962630
PAW double counting = 34819.23900743 -34149.69690091
entropy T*S EENTRO = -0.03970725
eigenvalues EBANDS = -2581.84326163
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.13800401 eV
energy without entropy = -444.09829676 energy(sigma->0) = -444.12476826
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.3572243E-03 (-0.8787808E-05)
number of electron 325.9999971 magnetization
augmentation part 9.1559411 magnetization
Broyden mixing:
rms(total) = 0.44058E-02 rms(broyden)= 0.41275E-02
rms(prec ) = 0.44740E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2392
4.3930 2.7142 2.3845 1.5606 1.5606 0.9934 0.9934 1.0402 1.0402 1.0790
0.9034 0.8647 0.8647 0.5379 0.5379 0.3750 0.3750 0.6638 0.6638
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22468.59483044
-Hartree energ DENC = -37172.94189203
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.34925442
PAW double counting = 34824.00021168 -34154.46165261
entropy T*S EENTRO = -0.03696430
eigenvalues EBANDS = -2581.52402306
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.13836124 eV
energy without entropy = -444.10139694 energy(sigma->0) = -444.12603980
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1728
total energy-change (2. order) :-0.4344243E-03 (-0.6590079E-05)
number of electron 325.9999971 magnetization
augmentation part 9.1553303 magnetization
Broyden mixing:
rms(total) = 0.40990E-02 rms(broyden)= 0.40820E-02
rms(prec ) = 0.44505E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2324
4.4796 2.5965 2.5965 1.6175 1.6175 1.0301 1.0301 1.1463 1.0385 1.0385
1.0112 0.5379 0.5379 0.3750 0.3750 0.7523 0.7702 0.7702 0.6638 0.6638
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22468.59483044
-Hartree energ DENC = -37173.12467141
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.35040049
PAW double counting = 34824.63191088 -34155.09269897
entropy T*S EENTRO = -0.03690138
eigenvalues EBANDS = -2581.34353992
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.13879566 eV
energy without entropy = -444.10189428 energy(sigma->0) = -444.12649520
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1440
total energy-change (2. order) :-0.1254819E-03 (-0.2555106E-05)
number of electron 325.9999971 magnetization
augmentation part 9.1525528 magnetization
Broyden mixing:
rms(total) = 0.10035E-01 rms(broyden)= 0.10010E-01
rms(prec ) = 0.11036E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3191
5.6679 2.7220 2.4177 2.1035 1.3962 1.3962 1.0007 1.0007 1.0956 1.0956
0.5379 0.5379 0.3750 0.3750 1.0138 1.0138 0.6639 0.6639 0.9301 0.9301
0.7645
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22468.59483044
-Hartree energ DENC = -37173.15590236
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.35107564
PAW double counting = 34826.02997495 -34156.49032857
entropy T*S EENTRO = -0.03588521
eigenvalues EBANDS = -2581.31456024
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.13892114 eV
energy without entropy = -444.10303594 energy(sigma->0) = -444.12695941
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1344
total energy-change (2. order) :-0.4697289E-04 (-0.2281946E-05)
number of electron 325.9999971 magnetization
augmentation part 9.1557251 magnetization
Broyden mixing:
rms(total) = 0.27841E-02 rms(broyden)= 0.27182E-02
rms(prec ) = 0.29783E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3751
6.6592 2.7202 2.5108 2.5108 1.4996 1.4996 1.0506 1.0506 1.0230 1.0230
0.5379 0.5379 0.3750 0.3750 0.6632 0.6632 1.0658 1.0658 0.8598 0.8598
0.9567 0.7438
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22468.59483044
-Hartree energ DENC = -37173.23997452
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.34778180
PAW double counting = 34823.84000134 -34154.29851711
entropy T*S EENTRO = -0.03708447
eigenvalues EBANDS = -2581.22787980
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.13896812 eV
energy without entropy = -444.10188364 energy(sigma->0) = -444.12660663
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1368
total energy-change (2. order) :-0.1010406E-03 (-0.1423221E-05)
number of electron 325.9999971 magnetization
augmentation part 9.1569485 magnetization
Broyden mixing:
rms(total) = 0.48007E-03 rms(broyden)= 0.32735E-03
rms(prec ) = 0.36979E-03
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3483
6.8085 2.7763 2.4786 2.4786 1.5069 1.5069 1.0449 1.0449 1.2069 0.9936
0.9936 0.5379 0.5379 0.3750 0.3750 0.8245 0.8245 0.6634 0.6634 0.9070
0.9070 0.9127 0.6420
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22468.59483044
-Hartree energ DENC = -37173.24066692
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.34512584
PAW double counting = 34821.96468649 -34152.42199942
entropy T*S EENTRO = -0.03744783
eigenvalues EBANDS = -2581.22547196
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.13906916 eV
energy without entropy = -444.10162133 energy(sigma->0) = -444.12658655
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.2199055E-04 (-0.2123632E-06)
number of electron 325.9999971 magnetization
augmentation part 9.1573205 magnetization
Broyden mixing:
rms(total) = 0.58875E-03 rms(broyden)= 0.57419E-03
rms(prec ) = 0.63050E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3648
6.9142 2.7321 2.7321 2.3164 1.4815 1.4815 1.1183 1.1183 1.3817 1.1229
1.1229 0.9995 0.9995 0.5379 0.5379 0.3750 0.3750 0.6637 0.6637 0.9271
0.8350 0.8350 0.7422 0.7422
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22468.59483044
-Hartree energ DENC = -37173.24210900
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.34459999
PAW double counting = 34821.74160581 -34152.19871165
entropy T*S EENTRO = -0.03754368
eigenvalues EBANDS = -2581.22363727
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.13909115 eV
energy without entropy = -444.10154747 energy(sigma->0) = -444.12657659
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 952
total energy-change (2. order) :-0.1924657E-04 (-0.1439294E-06)
number of electron 325.9999971 magnetization
augmentation part 9.1578264 magnetization
Broyden mixing:
rms(total) = 0.15991E-02 rms(broyden)= 0.15932E-02
rms(prec ) = 0.17578E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3850
7.2064 2.7518 2.7518 2.2803 1.5343 1.5343 1.4159 1.2863 1.2863 1.0711
1.0711 0.5379 0.5379 0.3750 0.3750 1.1052 0.9800 0.9800 0.8927 0.8927
0.6636 0.6636 0.8610 0.8610 0.7096
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22468.59483044
-Hartree energ DENC = -37173.25732736
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.34461752
PAW double counting = 34822.22291025 -34152.67985003
entropy T*S EENTRO = -0.03771910
eigenvalues EBANDS = -2581.20844632
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.13911039 eV
energy without entropy = -444.10139130 energy(sigma->0) = -444.12653736
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 944
total energy-change (2. order) :-0.1373941E-04 (-0.1353103E-06)
number of electron 325.9999971 magnetization
augmentation part 9.1573608 magnetization
Broyden mixing:
rms(total) = 0.61185E-03 rms(broyden)= 0.60632E-03
rms(prec ) = 0.66104E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4045
7.4082 2.8433 2.8433 2.2055 2.2055 1.5094 1.5094 1.0911 1.0911 1.2072
1.2072 0.5379 0.5379 0.3750 0.3750 0.9899 0.9899 0.6636 0.6636 1.0087
0.9963 0.9963 0.9096 0.9096 0.7211 0.7211
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22468.59483044
-Hartree energ DENC = -37173.26790591
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.34492175
PAW double counting = 34822.59498024 -34153.05215743
entropy T*S EENTRO = -0.03754561
eigenvalues EBANDS = -2581.19812183
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.13912413 eV
energy without entropy = -444.10157852 energy(sigma->0) = -444.12660893
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 968
total energy-change (2. order) :-0.1226554E-04 (-0.6801952E-07)
number of electron 325.9999971 magnetization
augmentation part 9.1570356 magnetization
Broyden mixing:
rms(total) = 0.22867E-03 rms(broyden)= 0.21199E-03
rms(prec ) = 0.23502E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4181
7.4994 2.9722 2.9722 2.3055 2.3055 1.5097 1.5097 1.2874 1.2874 1.1163
1.1163 0.5379 0.5379 0.3750 0.3750 1.0168 1.0168 1.0672 1.0672 0.6636
0.6636 0.9805 0.8599 0.8599 0.8370 0.8370 0.7129
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22468.59483044
-Hartree energ DENC = -37173.27717046
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.34515841
PAW double counting = 34822.64124632 -34153.09866516
entropy T*S EENTRO = -0.03743302
eigenvalues EBANDS = -2581.18897714
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.13913640 eV
energy without entropy = -444.10170338 energy(sigma->0) = -444.12665873
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) :-0.6677961E-05 (-0.1333308E-06)
number of electron 325.9999971 magnetization
augmentation part 9.1570356 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22468.59483044
-Hartree energ DENC = -37173.28311451
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.34515888
PAW double counting = 34822.62983690 -34153.08732311
entropy T*S EENTRO = -0.03740752
eigenvalues EBANDS = -2581.18299835
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.13914308 eV
energy without entropy = -444.10173556 energy(sigma->0) = -444.12667390
--------------------------------------------------------------------------------------------------------
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 -89.7462 2 -89.7788 3 -89.7457 4 -89.7462 5 -89.8763
6 -89.8927 7 -89.6129 8 -90.0913 9 -89.6114 10 -90.0842
11 -90.3681 12 -89.7185 13 -89.7507 14 -89.7284 15 -89.8056
16 -89.8718 17 -89.8740 18 -89.7256 19 -90.0803 20 -89.7448
21 -90.0923 22 -89.7442 23 -89.7915 24 -89.7467 25 -89.7462
26 -89.9778 27 -89.8794 28 -89.5825 29 -90.0952 30 -89.6101
31 -90.0840 32 -89.7230 33 -89.7504 34 -89.7243 35 -89.7961
36 -89.8156 37 -89.9528 38 -89.7522 39 -90.0809 40 -89.7541
41 -90.0907 42 -90.2532 43 -76.4859 44 -76.6854 45 -76.8761
46 -76.8776 47 -76.6124 48 -76.3758 49 -76.8782 50 -76.8797
51 -76.3758 52 -76.6533 53 -76.8705 54 -76.8758 55 -76.6577
56 -76.4664 57 -76.8772 58 -76.8729 59 -39.8826 60 -40.1816
61 -40.2138 62 -39.8335 63 -40.2998 64 -40.2104 65 -40.1866
66 -40.1787 67 -39.8159 68 -40.1889 69 -40.2110 70 -39.8274
71 -40.2135 72 -40.1806 73 -37.7205 74 -67.9260 75 -80.5675
76 -80.3787 77 -80.3435 78 -80.9139 79 -79.1741 80 -78.7350
E-fermi : -0.7869 XC(G=0): -5.5514 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.1414 2.00000
2 -24.9000 2.00000
3 -24.4543 2.00000
4 -24.3333 2.00000
5 -22.7716 2.00000
6 -21.6173 2.00000
7 -21.5739 2.00000
8 -21.4683 2.00000
9 -21.0855 2.00000
10 -21.0848 2.00000
11 -21.0820 2.00000
12 -21.0803 2.00000
13 -20.8959 2.00000
14 -20.8633 2.00000
15 -20.6980 2.00000
16 -20.6493 2.00000
17 -20.6451 2.00000
18 -20.6092 2.00000
19 -20.5843 2.00000
20 -20.5721 2.00000
21 -20.4875 2.00000
22 -20.3125 2.00000
23 -16.0307 2.00000
24 -12.2544 2.00000
25 -11.5771 2.00000
26 -11.2593 2.00000
27 -11.1767 2.00000
28 -10.8416 2.00000
29 -10.8282 2.00000
30 -10.6240 2.00000
31 -10.5151 2.00000
32 -10.3296 2.00000
33 -10.3054 2.00000
34 -10.2093 2.00000
35 -10.1964 2.00000
36 -10.1089 2.00000
37 -10.0863 2.00000
38 -9.9765 2.00000
39 -9.9441 2.00000
40 -9.9319 2.00000
41 -9.6130 2.00000
42 -9.5725 2.00000
43 -9.5365 2.00000
44 -9.5184 2.00000
45 -9.3916 2.00000
46 -9.2503 2.00000
47 -9.1698 2.00000
48 -9.0641 2.00000
49 -8.9750 2.00000
50 -8.7743 2.00000
51 -8.7356 2.00000
52 -8.6002 2.00000
53 -8.5657 2.00000
54 -8.3628 2.00000
55 -8.2291 2.00000
56 -8.0261 2.00000
57 -7.9572 2.00000
58 -7.8465 2.00000
59 -7.7019 2.00000
60 -7.6841 2.00000
61 -7.5772 2.00000
62 -7.5378 2.00000
63 -7.4713 2.00000
64 -7.4454 2.00000
65 -7.0378 2.00000
66 -6.9653 2.00000
67 -6.9591 2.00000
68 -6.8931 2.00000
69 -6.8601 2.00000
70 -6.8008 2.00000
71 -6.7785 2.00000
72 -6.7283 2.00000
73 -6.6733 2.00000
74 -6.6613 2.00000
75 -6.5891 2.00000
76 -6.5415 2.00000
77 -6.4113 2.00000
78 -6.2675 2.00000
79 -6.1937 2.00000
80 -6.1372 2.00000
81 -5.8933 2.00000
82 -5.7467 2.00000
83 -5.6952 2.00000
84 -5.6295 2.00000
85 -5.6224 2.00000
86 -5.6037 2.00000
87 -5.5248 2.00000
88 -5.5142 2.00000
89 -5.4609 2.00000
90 -5.3791 2.00000
91 -5.2652 2.00000
92 -5.2272 2.00000
93 -5.1324 2.00000
94 -5.0873 2.00000
95 -5.0125 2.00000
96 -4.9568 2.00000
97 -4.9037 2.00000
98 -4.9000 2.00000
99 -4.8708 2.00000
100 -4.8110 2.00000
101 -4.7525 2.00000
102 -4.6651 2.00000
103 -4.6494 2.00000
104 -4.6005 2.00000
105 -4.5925 2.00000
106 -4.5636 2.00000
107 -4.5364 2.00000
108 -4.5293 2.00000
109 -4.4614 2.00000
110 -4.4165 2.00000
111 -4.3919 2.00000
112 -4.3685 2.00000
113 -4.3298 2.00000
114 -4.2933 2.00000
115 -4.2859 2.00000
116 -4.2675 2.00000
117 -4.1088 2.00000
118 -4.0914 2.00000
119 -4.0105 2.00000
120 -4.0035 2.00000
121 -3.9649 2.00000
122 -3.9463 2.00000
123 -3.8868 2.00000
124 -3.6514 2.00000
125 -3.6230 2.00000
126 -3.6105 2.00000
127 -3.5924 2.00000
128 -3.4914 2.00000
129 -3.4348 2.00000
130 -3.3882 2.00000
131 -3.3730 2.00000
132 -3.3410 2.00000
133 -3.3379 2.00000
134 -3.2906 2.00000
135 -3.0912 2.00000
136 -3.0536 2.00000
137 -2.9616 2.00000
138 -2.5456 2.00000
139 -2.5261 2.00000
140 -2.4458 2.00000
141 -2.3587 2.00000
142 -2.3352 2.00000
143 -2.2267 2.00000
144 -2.2223 2.00000
145 -2.2107 2.00000
146 -2.1839 2.00000
147 -2.1438 2.00000
148 -2.1333 2.00000
149 -2.1174 2.00000
150 -2.0625 2.00000
151 -2.0055 2.00000
152 -1.9611 2.00000
153 -1.8572 2.00000
154 -1.8557 2.00000
155 -1.8397 2.00000
156 -1.7063 2.00000
157 -1.6579 2.00000
158 -1.5517 2.00000
159 -1.5254 2.00000
160 -1.3484 2.00053
161 -1.1008 2.04894
162 -0.8765 1.68022
163 -0.7408 0.62090
164 -0.5523 -0.07003
165 0.4127 -0.00000
166 0.7295 -0.00000
167 0.7357 -0.00000
168 0.8050 -0.00000
169 0.8114 -0.00000
170 0.8166 -0.00000
171 0.9874 -0.00000
172 1.0123 -0.00000
173 1.0493 -0.00000
174 1.1012 -0.00000
175 1.1610 -0.00000
176 1.3048 -0.00000
177 1.3221 -0.00000
178 1.4703 -0.00000
179 1.6513 -0.00000
180 1.6849 -0.00000
181 1.7948 -0.00000
182 1.8020 -0.00000
183 2.1669 -0.00000
184 2.1743 -0.00000
185 2.2455 -0.00000
186 2.3247 -0.00000
187 2.3394 -0.00000
188 2.3773 -0.00000
189 2.4948 -0.00000
190 2.5447 -0.00000
191 2.5665 -0.00000
192 2.5886 -0.00000
193 2.6191 -0.00000
194 2.6523 -0.00000
195 2.6716 -0.00000
196 2.9087 -0.00000
197 2.9141 -0.00000
198 2.9769 -0.00000
199 3.0835 -0.00000
200 3.2475 -0.00000
201 3.2774 -0.00000
202 3.2810 -0.00000
203 3.2934 -0.00000
204 3.3081 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.1403 2.00000
2 -24.8999 2.00000
3 -24.4537 2.00000
4 -24.3328 2.00000
5 -22.7712 2.00000
6 -21.4605 2.00000
7 -21.4577 2.00000
8 -21.4271 2.00000
9 -21.4248 2.00000
10 -21.3050 2.00000
11 -21.2840 2.00000
12 -20.7663 2.00000
13 -20.7636 2.00000
14 -20.7267 2.00000
15 -20.7233 2.00000
16 -20.6864 2.00000
17 -20.6485 2.00000
18 -20.6329 2.00000
19 -20.5654 2.00000
20 -20.5015 2.00000
21 -20.4816 2.00000
22 -20.4467 2.00000
23 -16.0300 2.00000
24 -11.7272 2.00000
25 -11.7196 2.00000
26 -11.1099 2.00000
27 -11.0838 2.00000
28 -10.8773 2.00000
29 -10.8363 2.00000
30 -10.7189 2.00000
31 -10.7084 2.00000
32 -10.6373 2.00000
33 -10.5230 2.00000
34 -10.4569 2.00000
35 -10.4093 2.00000
36 -10.2463 2.00000
37 -10.1951 2.00000
38 -10.1779 2.00000
39 -10.1394 2.00000
40 -9.6448 2.00000
41 -9.6208 2.00000
42 -9.5748 2.00000
43 -9.4940 2.00000
44 -9.4574 2.00000
45 -9.3593 2.00000
46 -9.2993 2.00000
47 -9.2956 2.00000
48 -9.2394 2.00000
49 -9.1845 2.00000
50 -8.6037 2.00000
51 -8.5670 2.00000
52 -8.5450 2.00000
53 -8.3503 2.00000
54 -8.3424 2.00000
55 -8.2666 2.00000
56 -8.1747 2.00000
57 -7.9484 2.00000
58 -7.8284 2.00000
59 -7.6668 2.00000
60 -7.4448 2.00000
61 -7.4373 2.00000
62 -7.3704 2.00000
63 -7.3499 2.00000
64 -7.2404 2.00000
65 -7.2324 2.00000
66 -6.9867 2.00000
67 -6.8870 2.00000
68 -6.7837 2.00000
69 -6.7560 2.00000
70 -6.6576 2.00000
71 -6.5913 2.00000
72 -6.5325 2.00000
73 -6.5086 2.00000
74 -6.3981 2.00000
75 -6.2634 2.00000
76 -5.9855 2.00000
77 -5.9212 2.00000
78 -5.8781 2.00000
79 -5.8356 2.00000
80 -5.7899 2.00000
81 -5.7366 2.00000
82 -5.7115 2.00000
83 -5.6273 2.00000
84 -5.5647 2.00000
85 -5.5188 2.00000
86 -5.4605 2.00000
87 -5.3986 2.00000
88 -5.3566 2.00000
89 -5.3323 2.00000
90 -5.2853 2.00000
91 -5.2761 2.00000
92 -5.2394 2.00000
93 -5.1859 2.00000
94 -5.1385 2.00000
95 -5.1163 2.00000
96 -5.0835 2.00000
97 -5.0297 2.00000
98 -4.9028 2.00000
99 -4.8854 2.00000
100 -4.8584 2.00000
101 -4.8473 2.00000
102 -4.8024 2.00000
103 -4.7875 2.00000
104 -4.7696 2.00000
105 -4.6954 2.00000
106 -4.6591 2.00000
107 -4.5745 2.00000
108 -4.5546 2.00000
109 -4.5231 2.00000
110 -4.4520 2.00000
111 -4.4382 2.00000
112 -4.4116 2.00000
113 -4.3651 2.00000
114 -4.3387 2.00000
115 -4.2338 2.00000
116 -4.2158 2.00000
117 -4.1810 2.00000
118 -4.1416 2.00000
119 -4.0960 2.00000
120 -4.0682 2.00000
121 -3.9626 2.00000
122 -3.9480 2.00000
123 -3.8663 2.00000
124 -3.8301 2.00000
125 -3.7934 2.00000
126 -3.7310 2.00000
127 -3.7198 2.00000
128 -3.6961 2.00000
129 -3.5771 2.00000
130 -3.5302 2.00000
131 -3.3536 2.00000
132 -3.3281 2.00000
133 -3.2910 2.00000
134 -3.2511 2.00000
135 -3.2285 2.00000
136 -3.1593 2.00000
137 -3.1533 2.00000
138 -2.9906 2.00000
139 -2.9816 2.00000
140 -2.9776 2.00000
141 -2.9497 2.00000
142 -2.9128 2.00000
143 -2.7955 2.00000
144 -2.7598 2.00000
145 -2.5924 2.00000
146 -2.5137 2.00000
147 -2.3386 2.00000
148 -2.2314 2.00000
149 -2.2283 2.00000
150 -2.1133 2.00000
151 -2.1076 2.00000
152 -2.0574 2.00000
153 -2.0465 2.00000
154 -1.9404 2.00000
155 -1.9394 2.00000
156 -1.8532 2.00000
157 -1.8203 2.00000
158 -1.8147 2.00000
159 -1.7472 2.00000
160 -1.7427 2.00000
161 -1.6237 2.00000
162 -1.5918 2.00000
163 -1.5018 2.00001
164 -0.7396 0.61200
165 0.4777 -0.00000
166 0.4832 -0.00000
167 0.9484 -0.00000
168 0.9515 -0.00000
169 1.6345 -0.00000
170 1.6648 -0.00000
171 1.7183 -0.00000
172 1.7238 -0.00000
173 1.7380 -0.00000
174 1.7550 -0.00000
175 1.8945 -0.00000
176 1.9000 -0.00000
177 2.0867 -0.00000
178 2.0985 -0.00000
179 2.2979 -0.00000
180 2.3075 -0.00000
181 2.3578 -0.00000
182 2.3734 -0.00000
183 2.4668 -0.00000
184 2.4725 -0.00000
185 2.4860 -0.00000
186 2.4983 -0.00000
187 2.5129 -0.00000
188 2.5186 -0.00000
189 2.7025 -0.00000
190 2.7075 -0.00000
191 2.7371 -0.00000
192 2.7458 -0.00000
193 2.9145 -0.00000
194 2.9372 -0.00000
195 3.4334 -0.00000
196 3.4419 -0.00000
197 3.5199 -0.00000
198 3.5321 -0.00000
199 3.5919 -0.00000
200 3.6040 -0.00000
201 3.6192 -0.00000
202 3.6283 -0.00000
203 3.7240 -0.00000
204 3.7391 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.1408 2.00000
2 -24.8994 2.00000
3 -24.4540 2.00000
4 -24.3330 2.00000
5 -22.7713 2.00000
6 -21.6009 2.00000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
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Hartree 32841.02640-27563.18449 31895.60278 106.55640 -114.35619 -63.62186
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Total -4.6007738 -17.5178277 -19.8320085 0.0729674 -1.3084227 -0.8490994
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VOLUME and BASIS-vectors are now :
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0.259E+02 0.620E+03 0.503E+02 -.495E+02 -.641E+03 -.565E+02 0.236E+02 0.209E+02 0.620E+01 -.166E-04 -.112E-02 0.205E-03
0.262E+02 0.622E+03 -.500E+02 -.500E+02 -.643E+03 0.565E+02 0.238E+02 0.209E+02 -.648E+01 -.637E-04 -.145E-02 -.331E-03
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0.260E+02 0.618E+03 -.506E+02 -.497E+02 -.639E+03 0.566E+02 0.237E+02 0.206E+02 -.597E+01 -.796E-04 -.145E-02 0.272E-03
0.400E+02 -.856E+02 0.311E+02 -.451E+02 0.865E+02 -.356E+02 0.509E+01 -.909E+00 0.449E+01 -.129E-03 0.411E-03 -.787E-04
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0.420E+02 -.856E+02 -.291E+02 -.471E+02 0.867E+02 0.336E+02 0.514E+01 -.109E+01 -.445E+01 -.986E-04 0.428E-03 0.105E-03
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0.375E+02 -.824E+02 0.294E+02 -.426E+02 0.833E+02 -.338E+02 0.513E+01 -.929E+00 0.441E+01 -.737E-04 0.445E-03 -.312E-04
-.413E+02 0.109E+03 -.309E+02 0.465E+02 -.110E+03 0.355E+02 -.528E+01 0.833E+00 -.467E+01 -.612E-04 -.200E-03 0.180E-05
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0.347E+02 -.854E+02 -.335E+02 -.398E+02 0.864E+02 0.379E+02 0.505E+01 -.102E+01 -.445E+01 -.139E-03 0.431E-03 0.131E-03
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-.412E+02 0.109E+03 0.304E+02 0.465E+02 -.109E+03 -.351E+02 -.528E+01 0.838E+00 0.465E+01 -.100E-03 -.211E-03 0.131E-03
0.166E+02 -.128E+03 -.205E+02 -.169E+02 0.134E+03 0.207E+02 0.262E+00 -.561E+01 -.221E+00 0.351E-03 0.183E-02 -.483E-03
0.247E+02 -.470E+03 -.355E+02 -.259E+02 0.470E+03 0.369E+02 0.117E+01 -.278E+00 -.124E+01 0.584E-03 0.593E-02 -.989E-03
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-.197E+02 -.754E+03 0.343E+03 0.273E+02 0.771E+03 -.387E+03 -.754E+01 -.175E+02 0.441E+02 0.123E-02 0.516E-02 0.201E-02
0.442E+02 -.785E+03 -.333E+03 -.534E+02 0.801E+03 0.376E+03 0.929E+01 -.168E+02 -.433E+02 -.149E-03 0.433E-02 -.209E-02
0.194E+03 -.742E+03 0.469E+02 -.232E+03 0.754E+03 -.395E+02 0.388E+02 -.118E+02 -.748E+01 0.500E-03 0.465E-02 0.525E-03
0.117E+03 -.844E+03 -.171E+03 -.121E+03 0.858E+03 0.176E+03 0.410E+01 -.132E+02 -.593E+01 0.460E-02 -.991E-04 -.615E-02
-.178E+03 -.744E+03 0.260E+03 0.184E+03 0.744E+03 -.268E+03 -.593E+01 0.389E+00 0.815E+01 -.396E-02 0.431E-02 0.640E-02
-----------------------------------------------------------------------------------------------
-.660E+02 0.119E+02 0.124E+02 -.284E-13 -.136E-11 -.227E-12 0.660E+02 -.119E+02 -.123E+02 0.101E-02 0.400E-01 -.289E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50099 7.77835 0.68276 0.002228 -0.007020 -0.000992
6.50415 9.75402 4.81857 0.007014 0.004696 0.013723
0.75338 7.77548 2.09046 0.001753 0.000113 0.008413
0.75500 9.70359 3.44481 0.007218 0.009949 -0.001427
6.55735 13.70989 4.73119 0.016265 -0.000656 0.005072
0.79715 13.61432 3.33558 -0.048591 -0.020398 -0.030320
6.50653 11.61121 0.70750 0.025850 0.041750 -0.026524
6.47509 5.80794 4.79175 0.001062 0.003748 -0.003676
0.76348 11.60910 2.09140 -0.003267 0.025269 0.012323
0.72672 5.78900 3.40226 0.002322 0.002787 0.002053
2.54537 16.66171 5.73648 -0.085448 -0.265456 -0.124998
6.50435 7.79250 6.11846 -0.001868 -0.002641 -0.005465
6.50654 9.71546 10.17656 0.003498 0.016356 0.006551
0.75651 7.80360 7.51867 0.004433 0.013287 0.006501
0.76235 9.78314 8.80575 0.004158 0.026756 -0.021491
6.50657 13.60924 10.28237 0.014789 0.006947 0.028354
0.76448 13.71483 8.92448 0.063259 0.300444 -0.123053
6.51460 11.75249 6.09114 0.001867 0.002019 0.034084
6.47539 5.78766 10.21612 -0.001960 0.001165 -0.001952
0.75931 11.78300 7.51221 0.006123 -0.036909 -0.028774
0.72844 5.80958 8.83117 0.000750 0.004313 0.001118
2.66973 7.77787 0.68324 -0.003091 -0.005407 -0.001605
2.67432 9.75254 4.81461 -0.009520 0.023726 0.031118
4.58557 7.77824 2.08989 -0.003107 -0.010000 0.004538
4.59162 9.70419 3.44514 -0.008744 0.019861 -0.005797
2.71776 13.68058 4.70436 -0.026927 0.093561 0.069500
4.64085 13.63973 3.34901 0.051442 -0.028795 -0.046665
2.68654 11.60819 0.72001 -0.008748 -0.005548 0.002738
2.64345 5.80200 4.79000 0.000422 0.011728 0.000414
4.60214 11.62311 2.11018 0.019033 0.019761 -0.023786
4.55952 5.79232 3.40217 0.001612 -0.002641 0.005198
2.67048 7.78827 6.11678 0.003024 0.018150 -0.013916
2.67870 9.71807 10.18193 -0.005084 -0.000096 -0.001776
4.58700 7.79805 7.51530 -0.002186 0.002180 0.008570
4.59177 9.77338 8.80232 -0.006398 -0.008594 -0.006662
2.66943 13.59487 10.30348 0.048693 -0.037005 0.045816
4.57390 13.67341 8.92256 0.019552 0.000017 0.023217
2.67812 11.75202 6.09688 -0.009714 -0.052447 0.031737
2.64366 5.78699 10.21721 0.001739 0.000726 -0.004778
4.59771 11.76127 7.50429 -0.014852 -0.034998 -0.023517
4.55927 5.80636 8.83078 0.001184 0.005048 -0.000531
4.57915 16.70102 8.04843 0.065808 -0.114965 0.115129
2.74237 15.03424 5.63964 -0.101031 -0.044856 0.068911
0.85577 14.93228 2.29218 0.006652 0.014521 0.017612
2.55906 4.50373 5.86476 0.002183 0.000792 -0.002913
0.64114 4.48033 2.34011 0.000620 -0.007310 0.003097
2.77761 14.90973 0.50539 0.009673 0.006641 -0.007867
0.98680 15.17780 8.16446 0.067988 -0.462155 0.187042
2.55776 4.48149 0.44557 0.001667 -0.007796 -0.002128
0.64348 4.52296 7.74290 0.002523 -0.008438 0.004090
6.53855 15.04743 5.70157 -0.035761 -0.061822 -0.006399
4.70703 14.93998 2.28819 0.006052 0.010265 0.021266
6.38954 4.51110 5.86793 0.000820 -0.006721 -0.002451
4.47502 4.48424 2.33947 0.000730 -0.009610 0.002110
6.60428 14.92838 0.48382 0.005954 0.023032 -0.007020
4.55697 15.06210 8.05034 -0.032259 -0.010217 0.016564
6.39044 4.48254 0.44481 -0.000042 -0.009467 -0.002298
4.47402 4.51730 7.74525 0.002900 -0.006966 0.004161
0.09198 15.03057 1.63805 -0.014592 -0.019315 0.004285
7.15038 4.42619 6.51946 0.002180 0.001819 0.000609
1.40023 4.39041 1.68902 0.001923 0.001046 -0.001978
2.01096 15.03360 1.14949 -0.016358 0.010015 0.018219
0.26164 15.78269 7.93221 -0.252049 0.097679 0.026449
7.14896 4.39305 1.09685 0.002482 0.000675 0.001899
1.40572 4.43291 7.09371 0.002038 -0.000529 -0.002590
7.23013 15.74216 5.65372 -0.024769 0.042442 -0.047451
3.93431 15.04078 1.64377 -0.012084 -0.002296 0.011420
3.31917 4.41795 6.51674 0.002924 0.003938 0.001060
5.23349 4.39419 1.68763 0.002871 0.001343 -0.002028
5.84124 15.04352 1.13758 -0.012677 -0.003170 -0.003283
3.31683 4.39266 1.09688 0.002445 0.000752 0.003141
5.23569 4.43041 7.09483 0.002419 0.000276 -0.001841
3.41919 18.39080 7.00471 -0.047352 -0.145561 0.027246
3.47215 17.32229 6.95620 -0.027588 -0.350540 0.128721
6.12756 17.09153 7.81564 -0.107583 0.002463 -0.055031
2.77701 17.19854 4.25094 0.023080 0.127696 0.074053
4.28164 17.23177 9.52816 0.030925 -0.040689 0.003500
0.95408 16.92684 5.97928 0.162570 -0.031494 -0.154141
3.41972 19.86301 7.02848 0.281163 0.275947 -0.396485
4.40375 19.37646 5.61671 -0.076233 0.586832 0.111989
-----------------------------------------------------------------------------------
total drift: 0.022361 0.006220 0.004688
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.1391430771 eV
energy without entropy= -444.1017355557 energy(sigma->0) = -444.12667390
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.723 0.926 0.061 1.711
3 0.724 0.925 0.057 1.706
4 0.723 0.932 0.062 1.717
5 0.705 0.923 0.165 1.793
6 0.710 0.925 0.152 1.786
7 0.726 0.936 0.059 1.721
8 0.706 0.915 0.148 1.769
9 0.726 0.938 0.059 1.722
10 0.706 0.916 0.148 1.771
11 0.628 0.948 0.476 2.052
12 0.725 0.926 0.057 1.709
13 0.723 0.931 0.062 1.716
14 0.725 0.924 0.057 1.706
15 0.724 0.920 0.060 1.704
16 0.711 0.924 0.151 1.786
17 0.705 0.918 0.160 1.783
18 0.726 0.918 0.055 1.700
19 0.706 0.917 0.149 1.772
20 0.727 0.913 0.054 1.694
21 0.706 0.915 0.148 1.770
22 0.724 0.925 0.057 1.706
23 0.723 0.924 0.060 1.707
24 0.724 0.926 0.057 1.707
25 0.723 0.932 0.062 1.718
26 0.704 0.919 0.170 1.793
27 0.711 0.923 0.152 1.786
28 0.726 0.940 0.059 1.726
29 0.706 0.915 0.148 1.769
30 0.726 0.936 0.058 1.720
31 0.706 0.916 0.149 1.771
32 0.725 0.925 0.057 1.707
33 0.723 0.931 0.062 1.716
34 0.725 0.925 0.057 1.707
35 0.723 0.923 0.060 1.707
36 0.711 0.929 0.153 1.793
37 0.703 0.920 0.172 1.796
38 0.725 0.917 0.055 1.698
39 0.706 0.917 0.149 1.772
40 0.725 0.918 0.055 1.698
41 0.706 0.915 0.148 1.770
42 0.628 0.953 0.483 2.064
43 1.236 2.973 0.005 4.214
44 1.247 2.936 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 1.245 2.940 0.010 4.195
49 1.247 2.932 0.009 4.188
50 1.247 2.933 0.009 4.189
51 1.244 2.943 0.010 4.197
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 2.935 0.009 4.191
56 1.236 2.976 0.005 4.217
57 1.247 2.932 0.009 4.188
58 1.247 2.933 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 0.149 0.006 0.000 0.155
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 0.143
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.135 0.005 0.000 0.140
74 0.963 2.267 0.008 3.238
75 1.472 3.752 0.005 5.229
76 1.474 3.750 0.006 5.230
77 1.474 3.751 0.006 5.230
78 1.471 3.754 0.005 5.230
79 1.499 3.575 0.002 5.077
80 1.502 3.552 0.002 5.055
--------------------------------------------------
tot 61.82 110.37 5.00 177.19
total amount of memory used by VASP MPI-rank0 810225. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9210. 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): 804.575
User time (sec): 802.443
System time (sec): 2.132
Elapsed time (sec): 804.626
Maximum memory used (kb): 1593312.
Average memory used (kb): N/A
Minor page faults: 195257
Major page faults: 0
Voluntary context switches: 8696