iterations/neb0_image09_iter35_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 16:04:08
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 0.850 0.308 0.062- 13 2.36 24 2.38 3 2.38 19 2.38
2 0.850 0.385 0.444- 12 2.35 25 2.35 4 2.35 18 2.36
3 0.100 0.308 0.192- 4 2.35 1 2.38 22 2.38 10 2.38
4 0.100 0.384 0.318- 9 2.34 2 2.35 3 2.35 23 2.35
5 0.860 0.543 0.440- 51 1.64 6 2.37 18 2.38 27 2.38
6 0.103 0.538 0.305- 44 1.68 9 2.35 5 2.37 26 2.37
7 0.847 0.459 0.067- 13 2.34 16 2.35 9 2.36 30 2.37
8 0.846 0.230 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.099 0.459 0.192- 4 2.34 6 2.35 7 2.36 28 2.37
10 0.096 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38
11 0.351 0.659 0.518- 76 1.62 43 1.69 80 1.69 74 1.72 78 1.78
12 0.850 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.849 0.385 0.939- 7 2.34 35 2.35 1 2.36 15 2.36
14 0.100 0.310 0.695- 15 2.37 32 2.37 12 2.37 21 2.39
15 0.101 0.388 0.813- 13 2.36 33 2.36 14 2.37 20 2.39
16 0.852 0.538 0.951- 55 1.67 7 2.35 17 2.39 37 2.40
17 0.104 0.543 0.821- 48 1.61 16 2.39 20 2.40 36 2.40
18 0.851 0.464 0.560- 2 2.36 5 2.38 20 2.38 40 2.38
19 0.846 0.229 0.943- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.101 0.467 0.690- 38 2.38 18 2.38 15 2.39 17 2.40
21 0.096 0.231 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.350 0.308 0.063- 33 2.36 24 2.38 3 2.38 39 2.38
23 0.350 0.385 0.443- 25 2.35 32 2.35 4 2.35 38 2.37
24 0.600 0.308 0.192- 25 2.36 1 2.38 22 2.38 31 2.38
25 0.601 0.384 0.318- 30 2.34 2 2.35 23 2.35 24 2.36
26 0.352 0.541 0.436- 43 1.61 27 2.37 6 2.37 38 2.38
27 0.607 0.542 0.312- 52 1.67 26 2.37 5 2.38 30 2.38
28 0.354 0.459 0.069- 33 2.34 36 2.34 9 2.37 30 2.37
29 0.346 0.230 0.442- 45 1.69 10 2.37 31 2.37 32 2.39
30 0.603 0.461 0.200- 25 2.34 7 2.37 28 2.37 27 2.38
31 0.596 0.230 0.314- 54 1.69 8 2.37 29 2.37 24 2.38
32 0.349 0.308 0.565- 23 2.35 34 2.37 14 2.37 29 2.39
33 0.351 0.385 0.940- 28 2.34 35 2.36 22 2.36 15 2.36
34 0.599 0.309 0.694- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.600 0.387 0.812- 13 2.35 33 2.36 34 2.36 40 2.38
36 0.354 0.537 0.954- 47 1.67 28 2.34 37 2.39 17 2.40
37 0.601 0.542 0.819- 56 1.63 40 2.38 36 2.39 16 2.40
38 0.352 0.464 0.560- 23 2.37 40 2.38 20 2.38 26 2.38
39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.602 0.465 0.691- 35 2.38 38 2.38 18 2.38 37 2.38
41 0.596 0.230 0.815- 58 1.69 39 2.36 19 2.36 34 2.39
42 0.590 0.663 0.744- 75 1.60 77 1.60 56 1.67 74 1.68
43 0.336 0.593 0.523- 26 1.61 11 1.69
44 0.113 0.589 0.208- 59 1.01 6 1.68
45 0.335 0.178 0.540- 68 1.00 29 1.69
46 0.085 0.177 0.216- 61 1.00 10 1.69
47 0.364 0.589 0.047- 62 1.01 36 1.67
48 0.109 0.604 0.781- 63 1.00 17 1.61
49 0.335 0.178 0.041- 71 1.00 39 1.69
50 0.085 0.180 0.714- 65 1.01 21 1.69
51 0.874 0.591 0.540- 66 0.99 5 1.64
52 0.617 0.591 0.210- 67 1.01 27 1.67
53 0.835 0.179 0.541- 60 1.00 8 1.69
54 0.585 0.178 0.216- 69 1.00 31 1.69
55 0.862 0.590 0.044- 70 1.02 16 1.67
56 0.596 0.597 0.744- 37 1.63 42 1.67
57 0.835 0.178 0.041- 64 1.00 19 1.69
58 0.585 0.179 0.714- 72 1.01 41 1.69
59 0.013 0.594 0.149- 44 1.01
60 0.934 0.175 0.601- 53 1.00
61 0.184 0.174 0.156- 46 1.00
62 0.264 0.594 0.107- 47 1.01
63 0.108 0.626 0.704- 48 1.00
64 0.934 0.174 0.101- 57 1.00
65 0.185 0.176 0.654- 50 1.01
66 0.952 0.622 0.533- 51 0.99
67 0.515 0.596 0.151- 52 1.01
68 0.434 0.175 0.601- 45 1.00
69 0.684 0.174 0.156- 54 1.00
70 0.763 0.595 0.106- 55 1.02
71 0.434 0.174 0.101- 49 1.00
72 0.684 0.176 0.654- 58 1.01
73 0.441 0.752 0.650- 79 0.98
74 0.444 0.689 0.645- 42 1.68 11 1.72
75 0.788 0.680 0.721- 42 1.60
76 0.265 0.682 0.393- 11 1.62
77 0.543 0.680 0.882- 42 1.60
78 0.140 0.663 0.586- 11 1.78
79 0.436 0.791 0.661- 73 0.98
80 0.553 0.658 0.455- 11 1.69
LATTYP: Found a simple orthorhombic cell.
ALAT = 7.6631000000
B/A-ratio = 1.4142135689
C/A-ratio = 3.3049549138
Lattice vectors:
A1 = ( -7.6631000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 10.8372600000)
A3 = ( 0.0000000000, 25.3262000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2103.2651
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
position of ions in fractional coordinates (direct lattice)
0.849546880 0.308010210 0.062480470
0.850197460 0.385336830 0.444316240
0.099507630 0.307678120 0.192485830
0.099598100 0.383635430 0.317675130
0.859995080 0.542894560 0.439764980
0.103484400 0.537800820 0.304894140
0.847347280 0.459101200 0.066615440
0.845914330 0.230039730 0.442233810
0.099360400 0.458700700 0.192321530
0.095662700 0.229241930 0.313623540
0.350853180 0.659143790 0.517845860
0.850166380 0.308274800 0.565111450
0.849416590 0.384727880 0.938969860
0.099829680 0.309637170 0.694736440
0.100571830 0.388271250 0.813186660
0.852492030 0.537555340 0.951016020
0.103759240 0.543045620 0.820741480
0.851223160 0.464454090 0.559997970
0.845955010 0.229325830 0.942556450
0.101285080 0.466598740 0.690245160
0.096154060 0.230532320 0.814903710
0.349617360 0.308020440 0.062591570
0.350169970 0.384924990 0.443393930
0.599645680 0.308243760 0.192454350
0.600736930 0.384143290 0.318123580
0.351625550 0.541351100 0.435829390
0.606989090 0.542042040 0.312035710
0.354084530 0.458957870 0.069026880
0.345504000 0.229684230 0.442095380
0.602530070 0.461228690 0.199556660
0.595784800 0.229793650 0.313865490
0.349097490 0.307927020 0.564790000
0.351257080 0.384916280 0.939751160
0.599476450 0.308767330 0.693558580
0.600220780 0.386897500 0.812128330
0.354089090 0.537141190 0.953538010
0.601015190 0.541575700 0.818833950
0.351645780 0.463903330 0.560350220
0.346193400 0.229323100 0.942688800
0.601566280 0.465013030 0.690775490
0.595996750 0.230032730 0.814596160
0.590352020 0.662861270 0.743700030
0.335595560 0.592682410 0.522793860
0.113144800 0.589484750 0.208420570
0.334857040 0.178105100 0.540293340
0.084561410 0.177497760 0.215909750
0.363837560 0.589494920 0.046723800
0.109268520 0.604482340 0.781067790
0.334858530 0.177822590 0.041060370
0.084978330 0.180008150 0.713815740
0.874156230 0.591026300 0.540016910
0.616705220 0.591481130 0.209905260
0.834602630 0.178578560 0.540737550
0.585037780 0.178137910 0.215884230
0.861503880 0.590131590 0.043747960
0.596207320 0.597057630 0.743559230
0.834870530 0.177819050 0.040896460
0.584747790 0.179239750 0.714262060
0.012996010 0.594383560 0.149009350
0.933740020 0.175340900 0.600974850
0.183566050 0.173944570 0.155800280
0.263526940 0.594153550 0.106887560
0.108491430 0.626200620 0.704269510
0.933871130 0.174139850 0.100990040
0.184549310 0.176112660 0.654121490
0.952089160 0.621949200 0.533414240
0.515150210 0.595612870 0.151225610
0.433856470 0.174732350 0.600553840
0.684003390 0.174491370 0.155759190
0.763057580 0.594509850 0.105600010
0.433853850 0.174308410 0.101202890
0.684091090 0.175680580 0.654260050
0.440719770 0.752322590 0.649766700
0.444496430 0.688664950 0.644714890
0.787655480 0.680452050 0.720612720
0.264637450 0.682022390 0.392723410
0.543474390 0.679761650 0.881811110
0.140250200 0.662750010 0.586484840
0.436185990 0.790789130 0.660880790
0.552928440 0.658306360 0.454687240
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)
0.84954688 0.30801021 0.06248047
0.85019746 0.38533683 0.44431624
0.09950763 0.30767812 0.19248583
0.09959810 0.38363543 0.31767513
0.85999508 0.54289456 0.43976498
0.10348440 0.53780082 0.30489414
0.84734728 0.45910120 0.06661544
0.84591433 0.23003973 0.44223381
0.09936040 0.45870070 0.19232153
0.09566270 0.22924193 0.31362354
0.35085318 0.65914379 0.51784586
0.85016638 0.30827480 0.56511145
0.84941659 0.38472788 0.93896986
0.09982968 0.30963717 0.69473644
0.10057183 0.38827125 0.81318666
0.85249203 0.53755534 0.95101602
0.10375924 0.54304562 0.82074148
0.85122316 0.46445409 0.55999797
0.84595501 0.22932583 0.94255645
0.10128508 0.46659874 0.69024516
0.09615406 0.23053232 0.81490371
0.34961736 0.30802044 0.06259157
0.35016997 0.38492499 0.44339393
0.59964568 0.30824376 0.19245435
0.60073693 0.38414329 0.31812358
0.35162555 0.54135110 0.43582939
0.60698909 0.54204204 0.31203571
0.35408453 0.45895787 0.06902688
0.34550400 0.22968423 0.44209538
0.60253007 0.46122869 0.19955666
0.59578480 0.22979365 0.31386549
0.34909749 0.30792702 0.56479000
0.35125708 0.38491628 0.93975116
0.59947645 0.30876733 0.69355858
0.60022078 0.38689750 0.81212833
0.35408909 0.53714119 0.95353801
0.60101519 0.54157570 0.81883395
0.35164578 0.46390333 0.56035022
0.34619340 0.22932310 0.94268880
0.60156628 0.46501303 0.69077549
0.59599675 0.23003273 0.81459616
0.59035202 0.66286127 0.74370003
0.33559556 0.59268241 0.52279386
0.11314480 0.58948475 0.20842057
0.33485704 0.17810510 0.54029334
0.08456141 0.17749776 0.21590975
0.36383756 0.58949492 0.04672380
0.10926852 0.60448234 0.78106779
0.33485853 0.17782259 0.04106037
0.08497833 0.18000815 0.71381574
0.87415623 0.59102630 0.54001691
0.61670522 0.59148113 0.20990526
0.83460263 0.17857856 0.54073755
0.58503778 0.17813791 0.21588423
0.86150388 0.59013159 0.04374796
0.59620732 0.59705763 0.74355923
0.83487053 0.17781905 0.04089646
0.58474779 0.17923975 0.71426206
0.01299601 0.59438356 0.14900935
0.93374002 0.17534090 0.60097485
0.18356605 0.17394457 0.15580028
0.26352694 0.59415355 0.10688756
0.10849143 0.62620062 0.70426951
0.93387113 0.17413985 0.10099004
0.18454931 0.17611266 0.65412149
0.95208916 0.62194920 0.53341424
0.51515021 0.59561287 0.15122561
0.43385647 0.17473235 0.60055384
0.68400339 0.17449137 0.15575919
0.76305758 0.59450985 0.10560001
0.43385385 0.17430841 0.10120289
0.68409109 0.17568058 0.65426005
0.44071977 0.75232259 0.64976670
0.44449643 0.68866495 0.64471489
0.78765548 0.68045205 0.72061272
0.26463745 0.68202239 0.39272341
0.54347439 0.67976165 0.88181111
0.14025020 0.66275001 0.58648484
0.43618599 0.79078913 0.66088079
0.55292844 0.65830636 0.45468724
position of ions in cartesian coordinates (Angst):
6.51016270 7.80072818 0.67711710
6.51514816 9.75911762 4.81517062
0.76253692 7.79231760 2.08601899
0.76323020 9.71602763 3.44272798
6.59022830 13.74945621 4.76584743
0.79301131 13.62045113 3.30421707
6.49330694 11.62728881 0.72192884
6.48232610 5.82603221 4.79260278
0.76140868 11.61714567 2.08423842
0.73307284 5.80582697 3.39881985
2.68862300 16.69360745 5.61203022
6.51490999 7.80742924 6.12425971
6.50916427 9.74369523 10.17586050
0.76500482 7.84193289 7.52903943
0.77069199 9.83343533 8.81271526
6.53273168 13.61423405 10.30640787
0.79511743 13.75328198 8.89458881
6.52300820 11.76285717 6.06884360
6.48263784 5.80795184 10.21472931
0.77615770 11.81717301 7.48036626
0.73683818 5.83850764 8.83132338
2.67915279 7.80098727 0.67832112
2.68338750 9.74868728 4.80517530
4.59514481 7.80664311 2.08567783
4.60350717 9.72888979 3.44758795
2.69454175 13.71036623 4.72319642
4.65141810 13.72786511 3.38161212
2.71338516 11.62365881 0.74806225
2.64763170 5.81702875 4.79110258
4.61724818 11.68117005 2.16264741
4.56555850 5.81979994 3.40144192
2.67516898 7.79862129 6.12077608
2.69171813 9.74846669 10.18432766
4.59384798 7.81990315 7.51627466
4.59955186 9.79864346 8.80124587
2.71342011 13.60374521 10.33373933
4.60563950 13.71605449 8.87391641
2.69469678 11.74890852 6.07266103
2.65291464 5.80788270 10.21616362
4.60986256 11.77701300 7.48611359
4.56718269 5.82585493 8.82799038
4.52392656 16.78775710 8.05967059
2.57170234 15.01039325 5.66565299
0.86703992 14.92940868 2.25870791
2.56604298 4.51072538 5.85529940
0.64800254 4.49534377 2.33987010
2.78812361 14.92966624 0.50635797
0.83733560 15.30924064 8.46463472
2.56605440 4.50357048 0.44498191
0.65119744 4.55892241 7.73580677
6.69874661 14.96845028 5.85230366
4.72587377 14.97996939 2.27479788
6.39564341 4.52271633 5.86011342
4.48320301 4.51155634 2.33959353
6.60179038 14.94579067 0.47410802
4.56879631 15.12120095 8.05814470
6.39769636 4.50348082 0.44320557
4.48098079 4.53946176 7.74064365
0.09958972 15.05347692 1.61485307
7.15534315 4.44071870 6.51292070
1.40668500 4.40535497 1.68844814
2.01943329 15.04765164 1.15836828
0.83138068 15.85928214 7.63235179
7.15634786 4.41030067 1.09445532
1.41421982 4.46026445 7.08888466
7.29595444 15.75160983 5.78074881
3.94764757 15.08461067 1.63887125
3.32468552 4.42530644 6.50835811
5.24158638 4.41920333 1.68800284
5.84738654 15.05667536 1.14441476
3.32466544 4.41456965 1.09676203
5.24225843 4.44932151 7.09038627
3.37727967 19.05347238 7.04169067
3.40622059 17.44126626 6.98694289
6.03588271 17.23326471 7.80946741
2.02794324 17.27303545 4.25604570
4.16469860 17.21577950 9.55641627
1.07475131 16.78493930 6.35588870
3.34253686 20.02768366 7.16213695
4.23714593 16.67239853 4.92756384
--------------------------------------------------------------------------------------------------------
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 810221. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9206. 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 2358
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 : 1704
total energy-change (2. order) : 0.2097906E+04 (-0.1161230E+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 = 24172.05324099
-Hartree energ DENC = -38344.95206848
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.33023444
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00072398
eigenvalues EBANDS = -539.61326910
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2097.90621472 eV
energy without entropy = 2097.90549074 energy(sigma->0) = 2097.90597340
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) :-0.2240520E+04 (-0.2150833E+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 = 24172.05324099
-Hartree energ DENC = -38344.95206848
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.33023444
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01511842
eigenvalues EBANDS = -2780.14779235
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.61391409 eV
energy without entropy = -142.62903251 energy(sigma->0) = -142.61895357
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) :-0.3238962E+03 (-0.3205471E+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 = 24172.05324099
-Hartree energ DENC = -38344.95206848
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.33023444
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01470949
eigenvalues EBANDS = -3104.01416456
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -466.51011421 eV
energy without entropy = -466.49540472 energy(sigma->0) = -466.50521104
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.1274923E+02 (-0.1270038E+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 = 24172.05324099
-Hartree energ DENC = -38344.95206848
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.33023444
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01613896
eigenvalues EBANDS = -3116.76196162
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -479.25934074 eV
energy without entropy = -479.24320178 energy(sigma->0) = -479.25396108
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.4672107E+00 (-0.4669877E+00)
number of electron 325.9999799 magnetization
augmentation part 12.2133075 magnetization
Broyden mixing:
rms(total) = 0.42792E+01 rms(broyden)= 0.42759E+01
rms(prec ) = 0.44626E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24172.05324099
-Hartree energ DENC = -38344.95206848
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.33023444
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01617690
eigenvalues EBANDS = -3117.22913436
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -479.72655142 eV
energy without entropy = -479.71037452 energy(sigma->0) = -479.72115912
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) : 0.3258736E+02 (-0.1431332E+02)
number of electron 325.9999835 magnetization
augmentation part 9.4507132 magnetization
Broyden mixing:
rms(total) = 0.27132E+01 rms(broyden)= 0.27112E+01
rms(prec ) = 0.27735E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9097
0.9097
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24172.05324099
-Hartree energ DENC = -38750.72953726
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.58590383
PAW double counting = 19918.32850201 -19249.36572640
entropy T*S EENTRO = 0.00996797
eigenvalues EBANDS = -2698.90341810
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.13919276 eV
energy without entropy = -447.14916073 energy(sigma->0) = -447.14251541
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.1885576E+01 (-0.7392502E+01)
number of electron 325.9999844 magnetization
augmentation part 9.1148010 magnetization
Broyden mixing:
rms(total) = 0.13655E+01 rms(broyden)= 0.13637E+01
rms(prec ) = 0.14325E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9965
1.2007 0.7922
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24172.05324099
-Hartree energ DENC = -38805.73808543
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.60436445
PAW double counting = 26927.40038578 -26258.47473911
entropy T*S EENTRO = -0.01440917
eigenvalues EBANDS = -2649.73740029
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -449.02476858 eV
energy without entropy = -449.01035941 energy(sigma->0) = -449.01996552
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2440
total energy-change (2. order) : 0.2753861E+01 (-0.8091713E+00)
number of electron 325.9999840 magnetization
augmentation part 9.0812633 magnetization
Broyden mixing:
rms(total) = 0.87898E+00 rms(broyden)= 0.87714E+00
rms(prec ) = 0.93507E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0485
1.4487 1.1651 0.5317
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24172.05324099
-Hartree energ DENC = -38814.34832464
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.18661012
PAW double counting = 30887.12359430 -30217.79453820
entropy T*S EENTRO = -0.02148634
eigenvalues EBANDS = -2641.35187818
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.27090774 eV
energy without entropy = -446.24942140 energy(sigma->0) = -446.26374563
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.5653384E+00 (-0.1589192E+01)
number of electron 325.9999840 magnetization
augmentation part 9.4189272 magnetization
Broyden mixing:
rms(total) = 0.49526E+00 rms(broyden)= 0.49217E+00
rms(prec ) = 0.57341E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1439
2.1936 0.9667 0.9667 0.4486
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24172.05324099
-Hartree energ DENC = -38833.16984584
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.81161414
PAW double counting = 33200.57264177 -32531.10831978
entropy T*S EENTRO = -0.00673483
eigenvalues EBANDS = -2624.87071677
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.83624611 eV
energy without entropy = -446.82951128 energy(sigma->0) = -446.83400117
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) : 0.8614251E+00 (-0.6656954E-01)
number of electron 325.9999838 magnetization
augmentation part 9.2110241 magnetization
Broyden mixing:
rms(total) = 0.30233E+00 rms(broyden)= 0.29996E+00
rms(prec ) = 0.33176E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1360
2.2644 1.0737 1.0737 0.8609 0.4073
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24172.05324099
-Hartree energ DENC = -38860.35899231
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.62373391
PAW double counting = 35033.74274461 -34364.53472823
entropy T*S EENTRO = -0.05431375
eigenvalues EBANDS = -2599.32838045
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.97482102 eV
energy without entropy = -445.92050727 energy(sigma->0) = -445.95671643
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.9421494E-01 (-0.2002441E+00)
number of electron 325.9999842 magnetization
augmentation part 9.3248078 magnetization
Broyden mixing:
rms(total) = 0.38340E+00 rms(broyden)= 0.38116E+00
rms(prec ) = 0.44858E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1018
2.2883 1.5249 0.9514 0.9514 0.5434 0.3517
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24172.05324099
-Hartree energ DENC = -38865.34825054
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.05823316
PAW double counting = 35093.10930064 -34423.84705816
entropy T*S EENTRO = 0.00111745
eigenvalues EBANDS = -2594.97749370
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.06903596 eV
energy without entropy = -446.07015341 energy(sigma->0) = -446.06940844
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) : 0.5695450E-01 (-0.2188196E+00)
number of electron 325.9999839 magnetization
augmentation part 9.1279924 magnetization
Broyden mixing:
rms(total) = 0.34549E+00 rms(broyden)= 0.34230E+00
rms(prec ) = 0.39046E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1884
2.3258 2.3258 0.9533 0.9533 0.9425 0.5055 0.3124
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24172.05324099
-Hartree energ DENC = -38863.90415422
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.23940402
PAW double counting = 35072.91376331 -34403.60843941
entropy T*S EENTRO = -0.04246626
eigenvalues EBANDS = -2596.54530409
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.01208146 eV
energy without entropy = -445.96961520 energy(sigma->0) = -445.99792604
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2224
total energy-change (2. order) :-0.3453523E-01 (-0.1964368E+00)
number of electron 325.9999842 magnetization
augmentation part 9.3350200 magnetization
Broyden mixing:
rms(total) = 0.37853E+00 rms(broyden)= 0.37600E+00
rms(prec ) = 0.43712E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1298
2.3954 2.3954 0.9601 0.9601 0.9131 0.6578 0.4663 0.2903
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24172.05324099
-Hartree energ DENC = -38861.99343354
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.98912964
PAW double counting = 34757.49540888 -34088.03966410
entropy T*S EENTRO = -0.01050347
eigenvalues EBANDS = -2598.42266931
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.04661669 eV
energy without entropy = -446.03611322 energy(sigma->0) = -446.04311554
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) : 0.1048626E+00 (-0.3188051E-01)
number of electron 325.9999840 magnetization
augmentation part 9.2448285 magnetization
Broyden mixing:
rms(total) = 0.41208E-01 rms(broyden)= 0.36610E-01
rms(prec ) = 0.44082E-01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1272
2.4891 2.4891 1.0806 0.9789 0.9789 0.6832 0.6832 0.4705 0.2909
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24172.05324099
-Hartree energ DENC = -38861.07677368
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.08653178
PAW double counting = 34756.39366315 -34086.93546480
entropy T*S EENTRO = -0.07529897
eigenvalues EBANDS = -2599.26952681
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.94175414 eV
energy without entropy = -445.86645517 energy(sigma->0) = -445.91665448
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) :-0.8877060E-02 (-0.2467690E-02)
number of electron 325.9999840 magnetization
augmentation part 9.2331613 magnetization
Broyden mixing:
rms(total) = 0.36998E-01 rms(broyden)= 0.36210E-01
rms(prec ) = 0.41405E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1110
2.5793 2.5793 1.2135 0.8905 0.8905 0.7623 0.7623 0.6641 0.4767 0.2913
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24172.05324099
-Hartree energ DENC = -38861.07737124
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.11606265
PAW double counting = 34741.49710768 -34072.02806567
entropy T*S EENTRO = -0.07910231
eigenvalues EBANDS = -2599.31437751
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.95063120 eV
energy without entropy = -445.87152889 energy(sigma->0) = -445.92426376
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.1368489E-02 (-0.3579291E-03)
number of electron 325.9999840 magnetization
augmentation part 9.2363399 magnetization
Broyden mixing:
rms(total) = 0.14962E-01 rms(broyden)= 0.14959E-01
rms(prec ) = 0.18197E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1274
2.8420 2.2940 1.7023 0.9818 0.9818 0.8805 0.6759 0.6759 0.6118 0.4647
0.2908
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24172.05324099
-Hartree energ DENC = -38861.15078680
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.15076544
PAW double counting = 34708.78288709 -34039.30658296
entropy T*S EENTRO = -0.07857753
eigenvalues EBANDS = -2599.28482013
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.95199969 eV
energy without entropy = -445.87342216 energy(sigma->0) = -445.92580718
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.2170447E-02 (-0.1503946E-03)
number of electron 325.9999840 magnetization
augmentation part 9.2296034 magnetization
Broyden mixing:
rms(total) = 0.25666E-01 rms(broyden)= 0.25639E-01
rms(prec ) = 0.30007E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1443
2.9918 2.1983 2.1983 0.9349 0.9349 0.7798 0.7798 0.7670 0.7670 0.6148
0.4732 0.2911
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24172.05324099
-Hartree energ DENC = -38861.36209071
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.19345520
PAW double counting = 34707.26229194 -34037.79208738
entropy T*S EENTRO = -0.07884792
eigenvalues EBANDS = -2599.11200647
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.95417013 eV
energy without entropy = -445.87532221 energy(sigma->0) = -445.92788749
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) :-0.2295515E-02 (-0.2632632E-03)
number of electron 325.9999840 magnetization
augmentation part 9.2428853 magnetization
Broyden mixing:
rms(total) = 0.27128E-01 rms(broyden)= 0.26878E-01
rms(prec ) = 0.31820E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2000
3.3042 2.3272 2.1326 1.3131 0.9281 0.9281 0.8611 0.8611 0.7363 0.7363
0.7084 0.4723 0.2911
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24172.05324099
-Hartree energ DENC = -38861.22239985
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.18990601
PAW double counting = 34691.12787702 -34021.65945781
entropy T*S EENTRO = -0.07867953
eigenvalues EBANDS = -2599.24882669
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.95646565 eV
energy without entropy = -445.87778612 energy(sigma->0) = -445.93023914
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) :-0.2636199E-02 (-0.2933931E-03)
number of electron 325.9999840 magnetization
augmentation part 9.2293054 magnetization
Broyden mixing:
rms(total) = 0.28987E-01 rms(broyden)= 0.28767E-01
rms(prec ) = 0.33156E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2300
3.1721 2.5519 2.5519 1.5578 0.9960 0.9960 0.9093 0.9093 0.7618 0.7618
0.6437 0.6437 0.4744 0.2911
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24172.05324099
-Hartree energ DENC = -38860.60433885
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.18306361
PAW double counting = 34680.58989680 -34011.12061158
entropy T*S EENTRO = -0.07849015
eigenvalues EBANDS = -2599.86373688
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.95910185 eV
energy without entropy = -445.88061170 energy(sigma->0) = -445.93293846
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.1404287E-02 (-0.1072006E-03)
number of electron 325.9999840 magnetization
augmentation part 9.2395089 magnetization
Broyden mixing:
rms(total) = 0.64968E-02 rms(broyden)= 0.62175E-02
rms(prec ) = 0.75160E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2798
3.9215 2.6298 2.1730 2.1730 0.9677 0.9677 1.0241 1.0241 0.2911 0.7438
0.7438 0.4739 0.7106 0.7106 0.6421
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24172.05324099
-Hartree energ DENC = -38860.43672978
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.17601894
PAW double counting = 34686.07926306 -34016.60915917
entropy T*S EENTRO = -0.07838898
eigenvalues EBANDS = -2600.02662540
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.96050613 eV
energy without entropy = -445.88211715 energy(sigma->0) = -445.93437647
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) :-0.1135105E-02 (-0.4138796E-04)
number of electron 325.9999840 magnetization
augmentation part 9.2374079 magnetization
Broyden mixing:
rms(total) = 0.31435E-02 rms(broyden)= 0.31310E-02
rms(prec ) = 0.36474E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3129
4.7553 2.7148 2.3610 1.5529 1.2758 1.2758 0.9852 0.9852 0.7651 0.7651
0.2911 0.4741 0.7365 0.7365 0.7372 0.5943
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24172.05324099
-Hartree energ DENC = -38860.33520445
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.18191754
PAW double counting = 34685.37696192 -34015.90633504
entropy T*S EENTRO = -0.07857520
eigenvalues EBANDS = -2600.13552121
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.96164124 eV
energy without entropy = -445.88306604 energy(sigma->0) = -445.93544951
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.5021555E-03 (-0.2428760E-04)
number of electron 325.9999840 magnetization
augmentation part 9.2386828 magnetization
Broyden mixing:
rms(total) = 0.93510E-02 rms(broyden)= 0.93182E-02
rms(prec ) = 0.10647E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3130
4.9885 2.9172 2.4218 1.4747 1.2999 1.2999 0.9371 0.9371 0.7963 0.7963
0.8241 0.8241 0.2911 0.7056 0.7056 0.6274 0.4741
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24172.05324099
-Hartree energ DENC = -38860.39414469
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.18727565
PAW double counting = 34689.64828573 -34020.18010753
entropy T*S EENTRO = -0.07870980
eigenvalues EBANDS = -2600.07985795
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.96214339 eV
energy without entropy = -445.88343359 energy(sigma->0) = -445.93590679
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1608
total energy-change (2. order) :-0.1772269E-03 (-0.6081164E-05)
number of electron 325.9999840 magnetization
augmentation part 9.2373869 magnetization
Broyden mixing:
rms(total) = 0.28976E-02 rms(broyden)= 0.28757E-02
rms(prec ) = 0.32210E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3800
5.8876 2.8362 2.3251 1.8032 1.8032 1.1279 1.1279 0.9691 0.9691 0.7767
0.7767 0.8458 0.8458 0.2911 0.6919 0.6919 0.4742 0.5972
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24172.05324099
-Hartree energ DENC = -38860.28671065
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.18328442
PAW double counting = 34691.30589771 -34021.83709084
entropy T*S EENTRO = -0.07875034
eigenvalues EBANDS = -2600.18406612
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.96232062 eV
energy without entropy = -445.88357028 energy(sigma->0) = -445.93607051
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1752
total energy-change (2. order) :-0.2012934E-03 (-0.6934727E-05)
number of electron 325.9999840 magnetization
augmentation part 9.2374402 magnetization
Broyden mixing:
rms(total) = 0.85725E-03 rms(broyden)= 0.82617E-03
rms(prec ) = 0.95084E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3941
6.1963 3.0667 2.2495 2.2495 1.5016 1.0410 1.0410 1.2011 0.9473 0.9473
0.2911 0.7802 0.7802 0.7816 0.7816 0.8271 0.4742 0.7061 0.6240
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24172.05324099
-Hartree energ DENC = -38860.20951020
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.18020289
PAW double counting = 34689.89474018 -34020.42535189
entropy T*S EENTRO = -0.07875848
eigenvalues EBANDS = -2600.25895962
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.96252192 eV
energy without entropy = -445.88376343 energy(sigma->0) = -445.93626909
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1192
total energy-change (2. order) :-0.1304963E-03 (-0.1224573E-05)
number of electron 325.9999840 magnetization
augmentation part 9.2368886 magnetization
Broyden mixing:
rms(total) = 0.16084E-02 rms(broyden)= 0.15989E-02
rms(prec ) = 0.18617E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4446
7.0542 3.0653 2.5258 2.5258 1.4001 1.4001 1.0934 1.0934 0.9653 0.9653
0.2911 0.7780 0.7780 0.8402 0.8402 0.4742 0.7913 0.7041 0.7041 0.6029
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24172.05324099
-Hartree energ DENC = -38860.22038163
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.18199013
PAW double counting = 34691.77715080 -34022.30848538
entropy T*S EENTRO = -0.07873449
eigenvalues EBANDS = -2600.24930705
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.96265241 eV
energy without entropy = -445.88391793 energy(sigma->0) = -445.93640758
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1144
total energy-change (2. order) :-0.7808501E-04 (-0.1036316E-05)
number of electron 325.9999840 magnetization
augmentation part 9.2366400 magnetization
Broyden mixing:
rms(total) = 0.16495E-02 rms(broyden)= 0.16489E-02
rms(prec ) = 0.19270E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4170
7.1601 3.2258 2.4740 2.4740 1.4476 1.0274 1.0274 1.0892 1.0892 0.2911
0.9512 0.9512 0.7850 0.7850 0.8259 0.8259 0.8637 0.4742 0.6925 0.6925
0.6039
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24172.05324099
-Hartree energ DENC = -38860.21625366
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.18270160
PAW double counting = 34692.04751275 -34022.57882770
entropy T*S EENTRO = -0.07872473
eigenvalues EBANDS = -2600.25425395
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.96273050 eV
energy without entropy = -445.88400576 energy(sigma->0) = -445.93648892
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.1681769E-04 (-0.4035659E-06)
number of electron 325.9999840 magnetization
augmentation part 9.2373345 magnetization
Broyden mixing:
rms(total) = 0.90492E-03 rms(broyden)= 0.88598E-03
rms(prec ) = 0.10145E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4749
7.3798 3.0799 2.7992 2.5101 1.8071 1.8071 1.0710 1.0710 1.0949 1.0949
0.9904 0.9904 0.2911 0.7870 0.7870 0.8370 0.8370 0.4742 0.7362 0.6978
0.6978 0.6072
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24172.05324099
-Hartree energ DENC = -38860.21513079
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.18224347
PAW double counting = 34691.95854047 -34022.48982807
entropy T*S EENTRO = -0.07872135
eigenvalues EBANDS = -2600.25496625
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.96274731 eV
energy without entropy = -445.88402597 energy(sigma->0) = -445.93650687
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1024
total energy-change (2. order) :-0.3748044E-04 (-0.3551916E-06)
number of electron 325.9999840 magnetization
augmentation part 9.2372445 magnetization
Broyden mixing:
rms(total) = 0.32967E-03 rms(broyden)= 0.32930E-03
rms(prec ) = 0.36811E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4775
7.5525 3.8071 2.7319 2.1832 1.9332 1.9332 1.0432 1.0432 1.0828 1.0828
0.2911 0.9357 0.9357 0.7795 0.7795 0.9187 0.9187 0.4742 0.7790 0.7790
0.6948 0.6948 0.6076
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24172.05324099
-Hartree energ DENC = -38860.19766415
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.18184623
PAW double counting = 34691.32585755 -34021.85722703
entropy T*S EENTRO = -0.07872381
eigenvalues EBANDS = -2600.27198879
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.96278479 eV
energy without entropy = -445.88406098 energy(sigma->0) = -445.93654352
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 968
total energy-change (2. order) :-0.1635291E-04 (-0.1983381E-06)
number of electron 325.9999840 magnetization
augmentation part 9.2370066 magnetization
Broyden mixing:
rms(total) = 0.71059E-03 rms(broyden)= 0.70727E-03
rms(prec ) = 0.80307E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4752
7.5900 3.9779 2.7955 2.3793 2.3793 1.1619 1.1619 0.9655 0.9655 1.1669
1.1669 1.0057 1.0057 0.2911 0.9758 0.7868 0.7868 0.8357 0.8357 0.4742
0.6943 0.6943 0.6092 0.6996
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24172.05324099
-Hartree energ DENC = -38860.19418726
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.18200774
PAW double counting = 34691.68374676 -34022.21520482
entropy T*S EENTRO = -0.07872190
eigenvalues EBANDS = -2600.27555686
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.96280115 eV
energy without entropy = -445.88407924 energy(sigma->0) = -445.93656051
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.5366051E-05 (-0.6438800E-07)
number of electron 325.9999840 magnetization
augmentation part 9.2370066 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24172.05324099
-Hartree energ DENC = -38860.19503542
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.18210003
PAW double counting = 34691.71218005 -34022.24351407
entropy T*S EENTRO = -0.07872686
eigenvalues EBANDS = -2600.27492545
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.96280651 eV
energy without entropy = -445.88407965 energy(sigma->0) = -445.93656423
--------------------------------------------------------------------------------------------------------
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 -89.9325 2 -89.9397 3 -89.9274 4 -89.9200 5 -90.0712
6 -90.0858 7 -89.8115 8 -90.2799 9 -89.8058 10 -90.2720
11 -89.7348 12 -89.9021 13 -89.9393 14 -89.9311 15 -90.0248
16 -90.2337 17 -90.2025 18 -89.9169 19 -90.2632 20 -89.9801
21 -90.2788 22 -89.9334 23 -89.9489 24 -89.9328 25 -89.9097
26 -90.0006 27 -90.1512 28 -89.8129 29 -90.2818 30 -89.8359
31 -90.2753 32 -89.9040 33 -89.9489 34 -89.9131 35 -89.9847
36 -90.2129 37 -90.3146 38 -89.9202 39 -90.2646 40 -89.9742
41 -90.2755 42 -90.0302 43 -76.1151 44 -76.8525 45 -77.0510
46 -77.0512 47 -76.8073 48 -76.2639 49 -77.0529 50 -77.0599
51 -76.3678 52 -76.8288 53 -77.0445 54 -77.0514 55 -76.8444
56 -76.5434 57 -77.0532 58 -77.0482 59 -40.0512 60 -40.3599
61 -40.3882 62 -39.9256 63 -39.4263 64 -40.3847 65 -40.3634
66 -39.9081 67 -39.9984 68 -40.3704 69 -40.3849 70 -39.9485
71 -40.3869 72 -40.3558 73 -37.4194 74 -67.9110 75 -80.2298
76 -79.4827 77 -80.2321 78 -79.6256 79 -77.7392 80 -79.2044
E-fermi : -0.9573 XC(G=0): -5.5287 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.6647 2.00000
2 -24.1572 2.00000
3 -24.0565 2.00000
4 -23.3419 2.00000
5 -22.9871 2.00000
6 -21.9794 2.00000
7 -21.7907 2.00000
8 -21.7472 2.00000
9 -21.6747 2.00000
10 -21.2617 2.00000
11 -21.2601 2.00000
12 -21.2584 2.00000
13 -21.2541 2.00000
14 -21.0930 2.00000
15 -21.0518 2.00000
16 -20.8226 2.00000
17 -20.7626 2.00000
18 -20.6171 2.00000
19 -20.5411 2.00000
20 -20.4895 2.00000
21 -20.3703 2.00000
22 -20.1525 2.00000
23 -14.9052 2.00000
24 -12.4424 2.00000
25 -11.7482 2.00000
26 -11.4385 2.00000
27 -11.3700 2.00000
28 -11.0059 2.00000
29 -10.9504 2.00000
30 -10.8169 2.00000
31 -10.6380 2.00000
32 -10.4875 2.00000
33 -10.4801 2.00000
34 -10.3691 2.00000
35 -10.3576 2.00000
36 -10.2370 2.00000
37 -10.1787 2.00000
38 -10.1338 2.00000
39 -10.1167 2.00000
40 -10.0736 2.00000
41 -9.7423 2.00000
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51 -8.8944 2.00000
52 -8.7466 2.00000
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55 -8.3507 2.00000
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62 -7.6383 2.00000
63 -7.4980 2.00000
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66 -7.0806 2.00000
67 -7.0331 2.00000
68 -6.9899 2.00000
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70 -6.9200 2.00000
71 -6.8286 2.00000
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73 -6.5860 2.00000
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78 -6.2666 2.00000
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80 -5.9340 2.00000
81 -5.9049 2.00000
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85 -5.6549 2.00000
86 -5.5949 2.00000
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94 -5.0722 2.00000
95 -5.0595 2.00000
96 -4.9798 2.00000
97 -4.9426 2.00000
98 -4.8549 2.00000
99 -4.8241 2.00000
100 -4.8038 2.00000
101 -4.7807 2.00000
102 -4.7336 2.00000
103 -4.7218 2.00000
104 -4.6758 2.00000
105 -4.6723 2.00000
106 -4.6133 2.00000
107 -4.5818 2.00000
108 -4.5271 2.00000
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110 -4.4835 2.00000
111 -4.4456 2.00000
112 -4.2996 2.00000
113 -4.2823 2.00000
114 -4.2161 2.00000
115 -4.2001 2.00000
116 -4.1860 2.00000
117 -4.1369 2.00000
118 -4.1190 2.00000
119 -4.0721 2.00000
120 -3.9996 2.00000
121 -3.9553 2.00000
122 -3.8865 2.00000
123 -3.8317 2.00000
124 -3.7967 2.00000
125 -3.7320 2.00000
126 -3.6887 2.00000
127 -3.6205 2.00000
128 -3.6112 2.00000
129 -3.5687 2.00000
130 -3.5591 2.00000
131 -3.5342 2.00000
132 -3.4682 2.00000
133 -3.4112 2.00000
134 -3.3028 2.00000
135 -3.2422 2.00000
136 -3.2331 2.00000
137 -2.9843 2.00000
138 -2.6874 2.00000
139 -2.6783 2.00000
140 -2.6144 2.00000
141 -2.5084 2.00000
142 -2.4310 2.00000
143 -2.4155 2.00000
144 -2.3785 2.00000
145 -2.3719 2.00000
146 -2.3239 2.00000
147 -2.3047 2.00000
148 -2.2902 2.00000
149 -2.2657 2.00000
150 -2.1558 2.00000
151 -2.0881 2.00000
152 -2.0451 2.00000
153 -2.0309 2.00000
154 -1.9769 2.00000
155 -1.9366 2.00000
156 -1.9161 2.00000
157 -1.8498 2.00000
158 -1.7449 2.00000
159 -1.6564 2.00001
160 -1.5225 2.00048
161 -1.0945 1.90965
162 -0.9983 1.33880
163 -0.9798 1.18894
164 -0.6591 -0.05611
165 0.2274 -0.00000
166 0.5541 -0.00000
167 0.5614 -0.00000
168 0.6188 -0.00000
169 0.6214 -0.00000
170 0.6293 -0.00000
171 0.8082 -0.00000
172 0.8419 -0.00000
173 0.8882 -0.00000
174 0.9041 -0.00000
175 0.9954 -0.00000
176 1.0955 -0.00000
177 1.1461 -0.00000
178 1.2836 -0.00000
179 1.5308 -0.00000
180 1.5399 -0.00000
181 1.6332 -0.00000
182 1.6495 -0.00000
183 1.9803 -0.00000
184 1.9934 -0.00000
185 2.0509 -0.00000
186 2.1344 -0.00000
187 2.1910 -0.00000
188 2.2322 -0.00000
189 2.3170 -0.00000
190 2.3508 -0.00000
191 2.3832 -0.00000
192 2.4010 -0.00000
193 2.4569 -0.00000
194 2.4890 -0.00000
195 2.5471 -0.00000
196 2.7055 -0.00000
197 2.7229 -0.00000
198 2.7731 -0.00000
199 2.9187 -0.00000
200 2.9943 -0.00000
201 3.0929 -0.00000
202 3.0999 -0.00000
203 3.1080 -0.00000
204 3.1424 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.6636 2.00000
2 -24.1564 2.00000
3 -24.0563 2.00000
4 -23.3427 2.00000
5 -22.9853 2.00000
6 -21.9784 2.00000
7 -21.6348 2.00000
8 -21.6314 2.00000
9 -21.6011 2.00000
10 -21.5984 2.00000
11 -21.5085 2.00000
12 -21.4862 2.00000
13 -20.9432 2.00000
14 -20.9402 2.00000
15 -20.9044 2.00000
16 -20.9006 2.00000
17 -20.6729 2.00000
18 -20.6548 2.00000
19 -20.6145 2.00000
20 -20.5223 2.00000
21 -20.3749 2.00000
22 -20.1527 2.00000
23 -14.9041 2.00000
24 -11.9145 2.00000
25 -11.9062 2.00000
26 -11.2707 2.00000
27 -11.2560 2.00000
28 -11.0282 2.00000
29 -11.0199 2.00000
30 -10.9071 2.00000
31 -10.8997 2.00000
32 -10.7243 2.00000
33 -10.7049 2.00000
34 -10.5907 2.00000
35 -10.5589 2.00000
36 -10.3782 2.00000
37 -10.3701 2.00000
38 -10.3448 2.00000
39 -10.3308 2.00000
40 -9.7839 2.00000
41 -9.7566 2.00000
42 -9.6469 2.00000
43 -9.6358 2.00000
44 -9.5962 2.00000
45 -9.4777 2.00000
46 -9.4717 2.00000
47 -9.4321 2.00000
48 -9.3527 2.00000
49 -9.2939 2.00000
50 -8.7503 2.00000
51 -8.7156 2.00000
52 -8.5827 2.00000
53 -8.5456 2.00000
54 -8.5249 2.00000
55 -8.4403 2.00000
56 -8.2724 2.00000
57 -8.0990 2.00000
58 -7.7223 2.00000
59 -7.6501 2.00000
60 -7.6198 2.00000
61 -7.6031 2.00000
62 -7.5173 2.00000
63 -7.4102 2.00000
64 -7.2785 2.00000
65 -7.0258 2.00000
66 -6.9485 2.00000
67 -6.8433 2.00000
68 -6.7599 2.00000
69 -6.7242 2.00000
70 -6.5896 2.00000
71 -6.5071 2.00000
72 -6.4198 2.00000
73 -6.3164 2.00000
74 -6.1969 2.00000
75 -6.1141 2.00000
76 -6.0513 2.00000
77 -6.0277 2.00000
78 -5.9984 2.00000
79 -5.8906 2.00000
80 -5.8462 2.00000
81 -5.8432 2.00000
82 -5.6990 2.00000
83 -5.6401 2.00000
84 -5.5405 2.00000
85 -5.5369 2.00000
86 -5.4568 2.00000
87 -5.4515 2.00000
88 -5.4281 2.00000
89 -5.3671 2.00000
90 -5.3231 2.00000
91 -5.2991 2.00000
92 -5.2492 2.00000
93 -5.1970 2.00000
94 -5.1429 2.00000
95 -5.1090 2.00000
96 -5.0588 2.00000
97 -5.0330 2.00000
98 -5.0148 2.00000
99 -4.9774 2.00000
100 -4.9593 2.00000
101 -4.8907 2.00000
102 -4.8128 2.00000
103 -4.7738 2.00000
104 -4.7363 2.00000
105 -4.6371 2.00000
106 -4.6090 2.00000
107 -4.5930 2.00000
108 -4.5692 2.00000
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110 -4.4662 2.00000
111 -4.4429 2.00000
112 -4.3990 2.00000
113 -4.3699 2.00000
114 -4.3183 2.00000
115 -4.2715 2.00000
116 -4.2230 2.00000
117 -4.1989 2.00000
118 -4.1455 2.00000
119 -4.1189 2.00000
120 -4.0483 2.00000
121 -4.0200 2.00000
122 -3.9856 2.00000
123 -3.9546 2.00000
124 -3.9269 2.00000
125 -3.8769 2.00000
126 -3.8322 2.00000
127 -3.7909 2.00000
128 -3.7615 2.00000
129 -3.6897 2.00000
130 -3.6138 2.00000
131 -3.4632 2.00000
132 -3.4151 2.00000
133 -3.3853 2.00000
134 -3.3727 2.00000
135 -3.3168 2.00000
136 -3.3033 2.00000
137 -3.2488 2.00000
138 -3.1784 2.00000
139 -3.1363 2.00000
140 -3.1087 2.00000
141 -3.0633 2.00000
142 -2.9970 2.00000
143 -2.9620 2.00000
144 -2.9287 2.00000
145 -2.6398 2.00000
146 -2.5574 2.00000
147 -2.4163 2.00000
148 -2.4112 2.00000
149 -2.3014 2.00000
150 -2.2837 2.00000
151 -2.2155 2.00000
152 -2.2140 2.00000
153 -2.1231 2.00000
154 -2.1127 2.00000
155 -1.9970 2.00000
156 -1.9764 2.00000
157 -1.9445 2.00000
158 -1.9364 2.00000
159 -1.8941 2.00000
160 -1.8646 2.00000
161 -1.8031 2.00000
162 -1.7388 2.00000
163 -1.6619 2.00001
164 -0.9842 1.22484
165 0.3088 -0.00000
166 0.3245 -0.00000
167 0.7636 -0.00000
168 0.7734 -0.00000
169 1.4343 -0.00000
170 1.4894 -0.00000
171 1.5452 -0.00000
172 1.5574 -0.00000
173 1.5727 -0.00000
174 1.5870 -0.00000
175 1.7013 -0.00000
176 1.7135 -0.00000
177 1.8810 -0.00000
178 1.9091 -0.00000
179 2.1209 -0.00000
180 2.1520 -0.00000
181 2.1587 -0.00000
182 2.1833 -0.00000
183 2.2774 -0.00000
184 2.2892 -0.00000
185 2.2975 -0.00000
186 2.3251 -0.00000
187 2.3380 -0.00000
188 2.3627 -0.00000
189 2.5006 -0.00000
190 2.5307 -0.00000
191 2.5563 -0.00000
192 2.5913 -0.00000
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195 3.2221 -0.00000
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200 3.4153 -0.00000
201 3.4618 -0.00000
202 3.4692 -0.00000
203 3.5508 -0.00000
204 3.6088 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.6642 2.00000
2 -24.1568 2.00000
3 -24.0562 2.00000
4 -23.3415 2.00000
5 -22.9864 2.00000
6 -21.9789 2.00000
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11 -21.2600 2.00000
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138 -3.0026 2.00000
139 -2.9002 2.00000
140 -2.8156 2.00000
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143 -2.6920 2.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 30372.17021-36114.17272 29913.98995 35.32860 100.79526 -0.33332
Hartree 34770.84638-29736.46173 33825.81352 0.21776 92.14273 12.65221
E(xc) -1328.30831 -1329.88663 -1327.66835 0.26597 -0.12326 -0.25248
Local -69400.55007 61583.49122-67961.26570 -35.06972 -197.32858 -19.97048
n-local 889.03398 907.82373 908.15589 -1.33831 0.85552 4.16491
augment -22.40208 -20.66861 -24.08814 -0.04616 -0.01845 0.84542
Kinetic 4567.34172 4546.87348 4503.83085 -0.12377 3.74512 2.07838
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.3115238 -18.4446006 -16.6753252 -0.7656354 0.0683428 -0.8153486
in kB -5.5696058 -14.0503072 -12.7025489 -0.5832283 0.0520606 -0.6210977
external PRESSURE = -10.7741540 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
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length of vectors
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-.413E+02 0.110E+03 -.312E+02 0.465E+02 -.111E+03 0.358E+02 -.528E+01 0.808E+00 -.468E+01 0.189E-04 0.304E-04 -.986E-05
-.418E+02 0.111E+03 0.313E+02 0.471E+02 -.112E+03 -.360E+02 -.531E+01 0.870E+00 0.470E+01 0.176E-04 -.107E-03 -.149E-04
0.398E+02 -.856E+02 -.277E+02 -.448E+02 0.866E+02 0.320E+02 0.496E+01 -.104E+01 -.432E+01 -.115E-03 0.337E-04 0.137E-03
0.936E+01 -.100E+03 0.178E+02 -.929E+01 0.105E+03 -.239E+02 0.658E-01 -.420E+01 0.591E+01 0.697E-04 0.312E-03 -.215E-03
-.416E+02 0.111E+03 -.308E+02 0.469E+02 -.112E+03 0.355E+02 -.530E+01 0.891E+00 -.470E+01 -.190E-05 -.101E-03 0.167E-04
-.413E+02 0.110E+03 0.300E+02 0.466E+02 -.111E+03 -.346E+02 -.528E+01 0.922E+00 0.463E+01 0.953E-05 0.301E-04 0.634E-05
-.245E+02 -.124E+03 0.246E+02 0.291E+02 0.131E+03 -.249E+02 -.464E+01 -.633E+01 0.347E+00 0.556E-04 0.209E-03 0.486E-04
0.379E+02 -.843E+02 0.310E+02 -.431E+02 0.853E+02 -.353E+02 0.519E+01 -.970E+00 0.437E+01 0.533E-04 0.183E-04 0.115E-03
-.414E+02 0.111E+03 -.312E+02 0.467E+02 -.112E+03 0.359E+02 -.529E+01 0.835E+00 -.469E+01 0.232E-04 0.237E-04 -.787E-05
-.416E+02 0.111E+03 0.311E+02 0.469E+02 -.112E+03 -.358E+02 -.530E+01 0.886E+00 0.470E+01 0.187E-04 -.107E-03 -.213E-04
0.327E+02 -.853E+02 -.320E+02 -.376E+02 0.863E+02 0.364E+02 0.485E+01 -.991E+00 -.442E+01 -.190E-03 0.179E-04 0.176E-03
-.417E+02 0.111E+03 -.310E+02 0.470E+02 -.112E+03 0.357E+02 -.530E+01 0.861E+00 -.470E+01 0.137E-04 -.106E-03 0.273E-04
-.413E+02 0.110E+03 0.304E+02 0.465E+02 -.111E+03 -.350E+02 -.528E+01 0.862E+00 0.465E+01 0.162E-04 0.298E-04 -.589E-05
-.375E+00 -.565E+02 0.753E+01 0.525E+00 0.499E+02 -.829E+01 -.230E+00 0.668E+01 0.858E+00 0.412E-05 -.549E-03 -.220E-04
0.252E+02 -.595E+03 -.570E+02 -.301E+02 0.609E+03 0.569E+02 0.502E+01 -.135E+02 0.727E-01 0.426E-04 0.398E-03 0.202E-03
-.206E+03 -.823E+03 -.555E+02 0.251E+03 0.837E+03 0.479E+02 -.448E+02 -.145E+02 0.756E+01 -.470E-03 0.979E-03 -.107E-02
0.124E+03 -.865E+03 0.339E+03 -.142E+03 0.882E+03 -.377E+03 0.180E+02 -.171E+02 0.376E+02 0.411E-03 0.283E-03 0.128E-02
0.449E+02 -.805E+03 -.325E+03 -.561E+02 0.819E+03 0.369E+03 0.112E+02 -.144E+02 -.437E+02 -.591E-03 0.686E-03 -.150E-02
0.188E+03 -.760E+03 -.345E+02 -.211E+03 0.771E+03 0.421E+02 0.225E+02 -.107E+02 -.747E+01 0.426E-03 0.154E-02 0.730E-03
0.135E+02 -.823E+03 -.272E+02 -.154E+02 0.869E+03 0.329E+02 0.189E+01 -.457E+02 -.575E+01 -.511E-04 -.137E-02 -.677E-04
-.240E+03 -.695E+03 0.233E+03 0.272E+03 0.697E+03 -.248E+03 -.326E+02 -.237E+01 0.143E+02 0.105E-03 0.119E-02 0.174E-02
-----------------------------------------------------------------------------------------------
-.796E+02 0.692E+02 0.396E+02 0.171E-12 0.284E-11 -.568E-13 0.796E+02 -.692E+02 -.396E+02 -.491E-03 0.103E-01 0.108E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.51016 7.80073 0.67712 0.003919 -0.001461 0.003995
6.51515 9.75912 4.81517 0.004622 -0.006703 0.001123
0.76254 7.79232 2.08602 0.002253 -0.000352 -0.000454
0.76323 9.71603 3.44273 0.007972 -0.002635 0.006207
6.59023 13.74946 4.76585 0.027706 0.038224 0.011609
0.79301 13.62045 3.30422 0.029961 0.021379 0.011807
6.49331 11.62729 0.72193 0.033570 -0.009797 -0.013234
6.48233 5.82603 4.79260 0.001183 -0.002759 0.001115
0.76141 11.61715 2.08424 0.010926 0.003023 0.012020
0.73307 5.80583 3.39882 0.000419 -0.000594 -0.001035
2.68862 16.69361 5.61203 -0.117202 0.040945 0.008242
6.51491 7.80743 6.12426 0.000354 -0.003508 0.006901
6.50916 9.74370 10.17586 0.004422 -0.013135 -0.008743
0.76500 7.84193 7.52904 0.004750 0.004086 -0.005643
0.77069 9.83344 8.81272 0.009627 0.016075 -0.011123
6.53273 13.61423 10.30641 -0.009568 0.019275 -0.002596
0.79512 13.75328 8.89459 0.004328 0.213531 -0.053866
6.52301 11.76286 6.06884 0.000726 -0.021767 0.029940
6.48264 5.80795 10.21473 0.002253 -0.001496 -0.000100
0.77616 11.81717 7.48037 0.004659 0.020677 -0.001843
0.73684 5.83851 8.83132 0.000756 -0.001442 0.004214
2.67915 7.80099 0.67832 -0.000717 0.003016 0.004370
2.68339 9.74869 4.80518 -0.003590 0.046081 0.026681
4.59514 7.80664 2.08568 0.000120 -0.009355 -0.003701
4.60351 9.72889 3.44759 -0.006400 -0.001426 0.004135
2.69454 13.71037 4.72320 0.002447 -0.143251 -0.118314
4.65142 13.72787 3.38161 0.036175 0.003287 -0.018825
2.71339 11.62366 0.74806 -0.010904 -0.010690 -0.003469
2.64763 5.81703 4.79110 0.001485 0.007663 0.000309
4.61725 11.68117 2.16265 -0.003650 -0.017436 -0.015199
4.56556 5.81980 3.40144 0.003267 -0.005977 0.000665
2.67517 7.79862 6.12078 0.000877 0.020186 -0.003482
2.69172 9.74847 10.18433 -0.005633 -0.006448 -0.003820
4.59385 7.81990 7.51627 -0.001318 -0.001589 -0.001381
4.59955 9.79864 8.80125 -0.003334 -0.003422 0.008040
2.71342 13.60375 10.33374 0.001769 0.006663 -0.002734
4.60564 13.71605 8.87392 0.005139 0.049413 -0.021719
2.69470 11.74891 6.07266 -0.001235 0.024587 -0.006032
2.65291 5.80788 10.21616 0.004394 -0.001975 0.000664
4.60986 11.77701 7.48611 -0.011947 0.012211 -0.004381
4.56718 5.82585 8.82799 0.001256 -0.001956 -0.000234
4.52393 16.78776 8.05967 -0.007892 -0.045765 0.086435
2.57170 15.01039 5.66565 -0.151944 -0.280734 0.230736
0.86704 14.92941 2.25871 -0.004690 -0.003980 -0.002868
2.56604 4.51073 5.85530 0.001736 0.008612 0.000765
0.64800 4.49534 2.33987 0.002140 0.001013 0.001497
2.78812 14.92967 0.50636 0.000806 -0.012612 0.007362
0.83734 15.30924 8.46463 -0.015621 -0.249935 0.161981
2.56605 4.50357 0.44498 0.001556 0.002647 -0.000718
0.65120 4.55892 7.73581 0.001502 0.004146 0.002504
6.69875 14.96845 5.85230 0.043907 -0.069617 -0.013881
4.72587 14.97997 2.27480 0.014247 -0.014309 -0.022364
6.39564 4.52272 5.86011 0.001200 -0.000253 -0.001122
4.48320 4.51156 2.33959 0.000401 -0.000511 -0.000759
6.60179 14.94579 0.47411 -0.000305 -0.000984 0.020826
4.56880 15.12120 8.05814 -0.062695 0.031040 0.017112
6.39770 4.50348 0.44321 0.001322 0.002126 -0.001300
4.48098 4.53946 7.74064 0.002767 0.001859 0.002085
0.09959 15.05348 1.61485 -0.009266 0.001450 -0.008179
7.15534 4.44072 6.51292 0.001979 -0.001275 -0.000286
1.40668 4.40535 1.68845 0.001929 -0.001784 -0.000144
2.01943 15.04765 1.15837 0.006725 0.007646 -0.001471
0.83138 15.85928 7.63235 0.133320 0.073511 -0.174107
7.15635 4.41030 1.09446 0.002066 -0.001680 -0.000610
1.41422 4.46026 7.08888 0.001616 -0.000898 0.000024
7.29595 15.75161 5.78075 -0.013585 0.046622 -0.027872
3.94765 15.08461 1.63887 -0.003984 0.016197 0.012654
3.32469 4.42531 6.50836 0.003464 0.000435 -0.000525
5.24159 4.41920 1.68800 0.002149 -0.000902 -0.000202
5.84739 15.05668 1.14441 -0.017110 0.015427 0.005667
3.32467 4.41457 1.09676 0.001882 -0.001449 0.000133
5.24226 4.44932 7.09039 0.002221 -0.003425 0.000322
3.37728 19.05347 7.04169 -0.080145 0.117249 0.099097
3.40622 17.44127 6.98694 0.028948 0.091643 0.010002
6.03588 17.23326 7.80947 -0.086554 0.063541 -0.051042
2.02794 17.27304 4.25605 0.001004 0.170399 -0.026053
4.16470 17.21578 9.55642 0.022021 -0.035299 0.089074
1.07475 16.78494 6.35589 0.013569 -0.116788 0.035331
3.34254 20.02768 7.16214 0.024681 0.029601 -0.038734
4.23715 16.67240 4.92756 0.098797 -0.124114 -0.251482
-----------------------------------------------------------------------------------
total drift: 0.016247 -0.001192 0.053274
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.9628065135 eV
energy without entropy= -445.8840796503 energy(sigma->0) = -445.93656423
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.930 0.062 1.715
3 0.725 0.925 0.057 1.707
4 0.723 0.934 0.062 1.720
5 0.705 0.918 0.172 1.795
6 0.714 0.919 0.153 1.785
7 0.727 0.940 0.059 1.726
8 0.707 0.914 0.148 1.769
9 0.727 0.939 0.060 1.726
10 0.706 0.916 0.149 1.771
11 0.598 0.902 0.467 1.967
12 0.725 0.927 0.057 1.709
13 0.723 0.932 0.062 1.717
14 0.726 0.921 0.056 1.703
15 0.723 0.916 0.059 1.699
16 0.719 0.903 0.153 1.775
17 0.708 0.903 0.182 1.793
18 0.727 0.919 0.056 1.702
19 0.706 0.917 0.149 1.772
20 0.727 0.910 0.054 1.691
21 0.706 0.914 0.149 1.769
22 0.724 0.925 0.057 1.706
23 0.723 0.928 0.061 1.713
24 0.725 0.924 0.057 1.706
25 0.723 0.935 0.063 1.721
26 0.706 0.928 0.187 1.821
27 0.714 0.904 0.153 1.771
28 0.727 0.939 0.059 1.724
29 0.706 0.914 0.148 1.769
30 0.728 0.929 0.058 1.715
31 0.707 0.915 0.148 1.770
32 0.725 0.927 0.057 1.709
33 0.723 0.930 0.062 1.715
34 0.725 0.925 0.057 1.707
35 0.723 0.924 0.061 1.708
36 0.718 0.906 0.154 1.778
37 0.707 0.902 0.176 1.785
38 0.727 0.918 0.055 1.700
39 0.706 0.917 0.149 1.772
40 0.726 0.916 0.055 1.697
41 0.706 0.915 0.149 1.770
42 0.629 0.951 0.481 2.062
43 1.242 2.965 0.006 4.213
44 1.247 2.938 0.009 4.194
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.248 2.937 0.009 4.194
48 1.240 2.954 0.008 4.202
49 1.247 2.932 0.009 4.188
50 1.246 2.933 0.009 4.189
51 1.243 2.946 0.009 4.199
52 1.247 2.939 0.009 4.195
53 1.247 2.932 0.009 4.188
54 1.247 2.932 0.009 4.188
55 1.248 2.936 0.009 4.193
56 1.238 2.965 0.005 4.207
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 0.135 0.006 0.000 0.141
63 0.134 0.006 0.000 0.140
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.141 0.006 0.000 0.147
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 0.135 0.006 0.000 0.141
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.131 0.007 0.000 0.138
74 1.009 2.081 0.006 3.096
75 1.475 3.748 0.006 5.229
76 1.473 3.753 0.005 5.231
77 1.474 3.749 0.006 5.229
78 1.471 3.740 0.003 5.214
79 1.471 3.741 0.006 5.219
80 1.476 3.730 0.004 5.210
--------------------------------------------------
tot 61.80 110.36 5.05 177.22
total amount of memory used by VASP MPI-rank0 810221. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9206. 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): 804.265
User time (sec): 802.421
System time (sec): 1.844
Elapsed time (sec): 804.340
Maximum memory used (kb): 1599896.
Average memory used (kb): N/A
Minor page faults: 179922
Major page faults: 0
Voluntary context switches: 8442