iterations/neb0_image09_iter45_OUTCAR.out output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.19 18:18:36
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 0.063- 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 0.193- 4 2.35 22 2.38 1 2.38 10 2.38
4 0.100 0.384 0.318- 9 2.34 2 2.35 3 2.35 23 2.36
5 0.860 0.543 0.440- 51 1.63 6 2.38 18 2.38 27 2.38
6 0.104 0.538 0.305- 44 1.68 9 2.35 26 2.37 5 2.38
7 0.848 0.459 0.066- 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 0.100 0.459 0.193- 4 2.34 6 2.35 7 2.36 28 2.36
10 0.096 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38
11 0.352 0.659 0.518- 76 1.63 80 1.69 43 1.70 74 1.73 78 1.77
12 0.850 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.850 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 0.103 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 20 2.38 40 2.38 5 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- 18 2.38 38 2.38 15 2.39 17 2.40
21 0.096 0.230 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 0.444- 25 2.35 32 2.35 4 2.36 38 2.37
24 0.600 0.308 0.192- 25 2.36 22 2.38 1 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 0.353 0.541 0.434- 43 1.62 6 2.37 27 2.37 38 2.37
27 0.608 0.542 0.311- 52 1.67 26 2.37 30 2.38 5 2.38
28 0.354 0.459 0.069- 33 2.34 36 2.34 9 2.36 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 0.199- 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 0.953- 47 1.67 28 2.34 37 2.39 17 2.40
37 0.601 0.542 0.819- 56 1.62 40 2.39 36 2.39 16 2.40
38 0.351 0.464 0.560- 23 2.37 26 2.37 40 2.38 20 2.38
39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.601 0.465 0.691- 35 2.38 18 2.38 38 2.38 37 2.39
41 0.596 0.230 0.815- 58 1.69 39 2.36 19 2.36 34 2.39
42 0.588 0.663 0.745- 75 1.60 77 1.60 56 1.66 74 1.68
43 0.338 0.592 0.524- 26 1.62 11 1.70
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 0.110 0.605 0.780- 63 0.99 17 1.61
49 0.335 0.178 0.041- 71 1.00 39 1.69
50 0.085 0.180 0.714- 65 1.00 21 1.69
51 0.875 0.591 0.539- 66 0.99 5 1.63
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 0.861 0.590 0.044- 70 1.01 16 1.67
56 0.595 0.597 0.744- 37 1.62 42 1.66
57 0.835 0.178 0.041- 64 1.00 19 1.69
58 0.585 0.179 0.714- 72 1.00 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 0.111 0.626 0.703- 48 0.99
64 0.934 0.174 0.101- 57 1.00
65 0.185 0.176 0.654- 50 1.00
66 0.950 0.622 0.532- 51 0.99
67 0.515 0.596 0.152- 52 1.01
68 0.434 0.175 0.601- 45 1.00
69 0.684 0.174 0.156- 54 1.00
70 0.762 0.595 0.106- 55 1.01
71 0.434 0.174 0.101- 49 1.00
72 0.684 0.176 0.654- 58 1.00
73 0.438 0.753 0.653- 79 0.95
74 0.443 0.689 0.646- 42 1.68 11 1.73
75 0.785 0.681 0.719- 42 1.60
76 0.266 0.683 0.392- 11 1.63
77 0.546 0.679 0.885- 42 1.60
78 0.141 0.662 0.586- 11 1.77
79 0.437 0.791 0.660- 73 0.95
80 0.553 0.659 0.453- 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)
0.849599970 0.307940590 0.062589110
0.850230360 0.385260330 0.444353120
0.099531550 0.307640600 0.192570440
0.099705770 0.383585400 0.317826840
0.860095720 0.542770270 0.439683030
0.104352700 0.537933490 0.305236130
0.848358180 0.458934200 0.066312440
0.845894820 0.229973300 0.442241640
0.099629200 0.458719250 0.192742190
0.095639490 0.229194450 0.313639570
0.351656820 0.659270270 0.517846120
0.850095560 0.308197520 0.565185860
0.849610190 0.384567750 0.938820980
0.099900760 0.309576310 0.694619410
0.100670300 0.388267250 0.812966650
0.852272900 0.537592280 0.951080650
0.103403860 0.543448110 0.820605750
0.851190430 0.464282820 0.560487910
0.845962340 0.229283390 0.942575470
0.101291300 0.466807650 0.690487430
0.096165400 0.230470690 0.814964180
0.349552160 0.307977540 0.062680510
0.350007120 0.385368100 0.443897590
0.599604210 0.308115290 0.192480540
0.600526920 0.383998830 0.318299330
0.353084190 0.541121650 0.434469040
0.607895070 0.541573180 0.310986040
0.353544020 0.458838760 0.068764220
0.345535330 0.229724510 0.442076850
0.602624300 0.460755220 0.198581990
0.595815230 0.229696410 0.313870650
0.349118370 0.308090330 0.564649230
0.350938610 0.384808670 0.939715980
0.599384890 0.308719480 0.693573720
0.600044360 0.386801500 0.812353570
0.353758380 0.537101680 0.953418000
0.600870360 0.541683250 0.818813520
0.351484950 0.464426500 0.560232330
0.346227800 0.229274580 0.942706990
0.601224050 0.465044100 0.690876060
0.595996580 0.229981800 0.814605780
0.588116770 0.662878420 0.745132880
0.337634870 0.592155970 0.523886990
0.112939470 0.589473830 0.208381080
0.334899790 0.178170670 0.540371360
0.084602900 0.177460930 0.215908110
0.364043000 0.589353810 0.046854270
0.109608920 0.604580430 0.780009940
0.334873730 0.177779710 0.041075040
0.084975550 0.179954650 0.713853640
0.875039520 0.590861870 0.539450580
0.616685450 0.591387500 0.210006860
0.834638000 0.178527010 0.540768660
0.585031300 0.178062380 0.215844810
0.861277210 0.590061790 0.044241090
0.595129890 0.597280120 0.744202940
0.834887940 0.177779400 0.040906340
0.584808800 0.179186810 0.714289260
0.012663880 0.594328730 0.149034310
0.933754400 0.175301840 0.600993960
0.183571630 0.173891270 0.155803090
0.263661960 0.594160450 0.106757540
0.110557990 0.625739680 0.703310620
0.933870950 0.174079310 0.100972860
0.184512780 0.176043630 0.654167270
0.950463620 0.622328130 0.531522400
0.514877720 0.595594050 0.151793220
0.433918790 0.174722640 0.600564110
0.683995060 0.174425470 0.155747800
0.762497830 0.594662970 0.105642870
0.433833340 0.174244440 0.101207550
0.684102010 0.175597370 0.654293590
0.438159270 0.753332550 0.653238440
0.443208990 0.689209220 0.646116350
0.784520340 0.680638160 0.719452050
0.265814790 0.682842700 0.391885620
0.546042320 0.679243840 0.884610880
0.141097600 0.661962510 0.585737980
0.436682210 0.790899920 0.659500900
0.552547610 0.659412790 0.452827260
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)
0.84959997 0.30794059 0.06258911
0.85023036 0.38526033 0.44435312
0.09953155 0.30764060 0.19257044
0.09970577 0.38358540 0.31782684
0.86009572 0.54277027 0.43968303
0.10435270 0.53793349 0.30523613
0.84835818 0.45893420 0.06631244
0.84589482 0.22997330 0.44224164
0.09962920 0.45871925 0.19274219
0.09563949 0.22919445 0.31363957
0.35165682 0.65927027 0.51784612
0.85009556 0.30819752 0.56518586
0.84961019 0.38456775 0.93882098
0.09990076 0.30957631 0.69461941
0.10067030 0.38826725 0.81296665
0.85227290 0.53759228 0.95108065
0.10340386 0.54344811 0.82060575
0.85119043 0.46428282 0.56048791
0.84596234 0.22928339 0.94257547
0.10129130 0.46680765 0.69048743
0.09616540 0.23047069 0.81496418
0.34955216 0.30797754 0.06268051
0.35000712 0.38536810 0.44389759
0.59960421 0.30811529 0.19248054
0.60052692 0.38399883 0.31829933
0.35308419 0.54112165 0.43446904
0.60789507 0.54157318 0.31098604
0.35354402 0.45883876 0.06876422
0.34553533 0.22972451 0.44207685
0.60262430 0.46075522 0.19858199
0.59581523 0.22969641 0.31387065
0.34911837 0.30809033 0.56464923
0.35093861 0.38480867 0.93971598
0.59938489 0.30871948 0.69357372
0.60004436 0.38680150 0.81235357
0.35375838 0.53710168 0.95341800
0.60087036 0.54168325 0.81881352
0.35148495 0.46442650 0.56023233
0.34622780 0.22927458 0.94270699
0.60122405 0.46504410 0.69087606
0.59599658 0.22998180 0.81460578
0.58811677 0.66287842 0.74513288
0.33763487 0.59215597 0.52388699
0.11293947 0.58947383 0.20838108
0.33489979 0.17817067 0.54037136
0.08460290 0.17746093 0.21590811
0.36404300 0.58935381 0.04685427
0.10960892 0.60458043 0.78000994
0.33487373 0.17777971 0.04107504
0.08497555 0.17995465 0.71385364
0.87503952 0.59086187 0.53945058
0.61668545 0.59138750 0.21000686
0.83463800 0.17852701 0.54076866
0.58503130 0.17806238 0.21584481
0.86127721 0.59006179 0.04424109
0.59512989 0.59728012 0.74420294
0.83488794 0.17777940 0.04090634
0.58480880 0.17918681 0.71428926
0.01266388 0.59432873 0.14903431
0.93375440 0.17530184 0.60099396
0.18357163 0.17389127 0.15580309
0.26366196 0.59416045 0.10675754
0.11055799 0.62573968 0.70331062
0.93387095 0.17407931 0.10097286
0.18451278 0.17604363 0.65416727
0.95046362 0.62232813 0.53152240
0.51487772 0.59559405 0.15179322
0.43391879 0.17472264 0.60056411
0.68399506 0.17442547 0.15574780
0.76249783 0.59466297 0.10564287
0.43383334 0.17424444 0.10120755
0.68410201 0.17559737 0.65429359
0.43815927 0.75333255 0.65323844
0.44320899 0.68920922 0.64611635
0.78452034 0.68063816 0.71945205
0.26581479 0.68284270 0.39188562
0.54604232 0.67924384 0.88461088
0.14109760 0.66196251 0.58573798
0.43668221 0.79089992 0.65950090
0.55254761 0.65941279 0.45282726
position of ions in cartesian coordinates (Angst):
6.51056953 7.79896497 0.67829446
6.51540027 9.75718017 4.81557029
0.76272022 7.79136736 2.08693593
0.76405529 9.71476056 3.44437210
6.59099951 13.74630841 4.76495931
0.79966518 13.62381115 3.30792330
6.50105357 11.62305934 0.71864515
6.48217660 5.82434979 4.79268764
0.76346852 11.61761547 2.08879723
0.73289498 5.80462448 3.39899357
2.69478138 16.69681071 5.61203304
6.51436729 7.80547203 6.12506611
6.51064785 9.73963975 10.17424705
0.76554951 7.84039154 7.52777115
0.77144658 9.83333403 8.81033096
6.53105246 13.61516960 10.30710829
0.79239412 13.76347552 8.89311787
6.52275738 11.75851956 6.07415321
6.48269401 5.80687699 10.21493544
0.77620536 11.82246391 7.48299181
0.73692508 5.83694679 8.83197871
2.67865316 7.79990077 0.67928498
2.68213956 9.75990957 4.81063360
4.59482702 7.80338946 2.08596166
4.60189784 9.72523117 3.44949260
2.70571946 13.70455513 4.70845395
4.65836071 13.71599067 3.37023657
2.70924318 11.62064220 0.74521573
2.64787179 5.81804889 4.79090176
4.61797027 11.66917885 2.15208466
4.56579169 5.81733722 3.40149784
2.67532898 7.80275732 6.11925051
2.68927766 9.74574134 10.18394640
4.59314635 7.81869129 7.51643873
4.59819994 9.79621215 8.80368685
2.71088584 13.60274457 10.33243875
4.60452966 13.71877833 8.87369501
2.69346432 11.76215842 6.07138342
2.65317825 5.80665387 10.21636075
4.60724002 11.77779989 7.48720349
4.56718139 5.82456506 8.82809464
4.50679762 16.78819144 8.07519876
2.58732977 14.99706053 5.67749952
0.86546645 14.92913211 2.25827994
2.56637058 4.51238602 5.85614492
0.64832048 4.49441101 2.33985232
2.78969791 14.92609246 0.50777191
0.83994411 15.31172489 8.45317052
2.56617088 4.50248449 0.44514089
0.65117614 4.55756746 7.73621750
6.70551535 14.96428589 5.84616619
4.72572227 14.97759810 2.27589894
6.39591446 4.52141076 5.86045057
4.48315336 4.50964345 2.33916633
6.60005339 14.94402291 0.47945220
4.56053986 15.12683578 8.06512075
6.39782977 4.50247664 0.44331264
4.48144832 4.53812099 7.74093843
0.09704458 15.05208828 1.61512357
7.15545334 4.43972946 6.51312780
1.40672776 4.40400508 1.68847860
2.02046797 15.04782639 1.15695922
0.84721693 15.84760828 7.62196005
7.15634648 4.40876742 1.09426914
1.41393988 4.45851618 7.08938079
7.28349777 15.76120669 5.76024644
3.94555946 15.08413403 1.64502259
3.32516308 4.42506053 6.50846941
5.24152254 4.41753434 1.68787940
5.84309712 15.06055331 1.14487925
3.32450827 4.41294954 1.09681253
5.24234211 4.44721411 7.09074975
3.35765830 19.07905083 7.07931482
3.39635481 17.45505055 7.00213088
6.01185782 17.23797817 7.79688892
2.03696532 17.29381079 4.24696635
4.18437690 17.20266534 9.58675811
1.08124502 16.76499492 6.34779478
3.34633944 20.03048955 7.14718272
4.23422759 16.70042020 4.90740675
--------------------------------------------------------------------------------------------------------
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 810217. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9202. 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 2353
Maximum index for augmentation-charges 4216 (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) : 0.2097981E+04 (-0.1161253E+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 = 24130.23642024
-Hartree energ DENC = -38302.47748452
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.32991746
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00345733
eigenvalues EBANDS = -540.19832563
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2097.98133776 eV
energy without entropy = 2097.97788043 energy(sigma->0) = 2097.98018532
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) :-0.2240869E+04 (-0.2150898E+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 = 24130.23642024
-Hartree energ DENC = -38302.47748452
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.32991746
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01441441
eigenvalues EBANDS = -2781.07824958
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.88762910 eV
energy without entropy = -142.90204352 energy(sigma->0) = -142.89243391
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.3234045E+03 (-0.3200327E+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 = 24130.23642024
-Hartree energ DENC = -38302.47748452
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.32991746
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01526607
eigenvalues EBANDS = -3104.45304605
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -466.29210606 eV
energy without entropy = -466.27683999 energy(sigma->0) = -466.28701737
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.1297728E+02 (-0.1292494E+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 = 24130.23642024
-Hartree energ DENC = -38302.47748452
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.32991746
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01593292
eigenvalues EBANDS = -3117.42965962
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -479.26938648 eV
energy without entropy = -479.25345355 energy(sigma->0) = -479.26407550
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.4681079E+00 (-0.4678589E+00)
number of electron 325.9999847 magnetization
augmentation part 12.2189541 magnetization
Broyden mixing:
rms(total) = 0.42754E+01 rms(broyden)= 0.42721E+01
rms(prec ) = 0.44591E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24130.23642024
-Hartree energ DENC = -38302.47748452
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.32991746
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01597085
eigenvalues EBANDS = -3117.89772960
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -479.73749438 eV
energy without entropy = -479.72152353 energy(sigma->0) = -479.73217076
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.3259078E+02 (-0.1430054E+02)
number of electron 325.9999879 magnetization
augmentation part 9.4649189 magnetization
Broyden mixing:
rms(total) = 0.27154E+01 rms(broyden)= 0.27135E+01
rms(prec ) = 0.27761E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9083
0.9083
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24130.23642024
-Hartree energ DENC = -38708.64935456
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.60262216
PAW double counting = 19906.03249810 -19237.07505440
entropy T*S EENTRO = 0.00949904
eigenvalues EBANDS = -2699.18521450
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.14670972 eV
energy without entropy = -447.15620876 energy(sigma->0) = -447.14987606
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.1894158E+01 (-0.7445613E+01)
number of electron 325.9999883 magnetization
augmentation part 9.1172339 magnetization
Broyden mixing:
rms(total) = 0.13662E+01 rms(broyden)= 0.13644E+01
rms(prec ) = 0.14332E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9942
1.1952 0.7932
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24130.23642024
-Hartree energ DENC = -38764.64958737
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.65129561
PAW double counting = 26902.83678313 -26233.93657535
entropy T*S EENTRO = -0.01503650
eigenvalues EBANDS = -2649.04604128
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -449.04086731 eV
energy without entropy = -449.02583081 energy(sigma->0) = -449.03585514
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2456
total energy-change (2. order) : 0.2771202E+01 (-0.8093829E+00)
number of electron 325.9999882 magnetization
augmentation part 9.0867688 magnetization
Broyden mixing:
rms(total) = 0.87631E+00 rms(broyden)= 0.87452E+00
rms(prec ) = 0.93199E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0466
1.4357 1.1714 0.5327
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24130.23642024
-Hartree energ DENC = -38772.66423720
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.20189615
PAW double counting = 30836.65176808 -30167.33928608
entropy T*S EENTRO = -0.02213574
eigenvalues EBANDS = -2641.21596521
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.26966554 eV
energy without entropy = -446.24752981 energy(sigma->0) = -446.26228696
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.5713801E+00 (-0.1581939E+01)
number of electron 325.9999879 magnetization
augmentation part 9.4223662 magnetization
Broyden mixing:
rms(total) = 0.49554E+00 rms(broyden)= 0.49248E+00
rms(prec ) = 0.57371E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1436
2.1927 0.9662 0.9662 0.4493
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24130.23642024
-Hartree energ DENC = -38791.72310645
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.82509838
PAW double counting = 33129.56502653 -32460.11441886
entropy T*S EENTRO = -0.00676799
eigenvalues EBANDS = -2624.50517166
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.84104561 eV
energy without entropy = -446.83427762 energy(sigma->0) = -446.83878961
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2120
total energy-change (2. order) : 0.8605887E+00 (-0.6806389E-01)
number of electron 325.9999879 magnetization
augmentation part 9.2165843 magnetization
Broyden mixing:
rms(total) = 0.30826E+00 rms(broyden)= 0.30593E+00
rms(prec ) = 0.33865E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1409
2.2705 1.0758 1.0758 0.8750 0.4076
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24130.23642024
-Hartree energ DENC = -38819.13354097
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.65441291
PAW double counting = 34970.56888994 -34301.37052542
entropy T*S EENTRO = -0.05380078
eigenvalues EBANDS = -2598.76418699
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.98045687 eV
energy without entropy = -445.92665610 energy(sigma->0) = -445.96252328
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.1096532E+00 (-0.2188212E+00)
number of electron 325.9999881 magnetization
augmentation part 9.3311844 magnetization
Broyden mixing:
rms(total) = 0.40095E+00 rms(broyden)= 0.39869E+00
rms(prec ) = 0.46875E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1001
2.3054 1.5068 0.9507 0.9507 0.5380 0.3490
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24130.23642024
-Hartree energ DENC = -38824.52224957
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.11034869
PAW double counting = 35035.67200295 -34366.42387953
entropy T*S EENTRO = 0.00817521
eigenvalues EBANDS = -2594.05280223
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.09011004 eV
energy without entropy = -446.09828525 energy(sigma->0) = -446.09283511
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) : 0.8797585E-01 (-0.2091334E+00)
number of electron 325.9999881 magnetization
augmentation part 9.1390778 magnetization
Broyden mixing:
rms(total) = 0.32156E+00 rms(broyden)= 0.31830E+00
rms(prec ) = 0.36270E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1939
2.3300 2.3300 0.9644 0.9644 0.9524 0.5039 0.3120
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24130.23642024
-Hartree energ DENC = -38823.10870570
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.28959979
PAW double counting = 35025.63434747 -34356.34451813
entropy T*S EENTRO = -0.04731142
eigenvalues EBANDS = -2595.54384065
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.00213419 eV
energy without entropy = -445.95482277 energy(sigma->0) = -445.98636372
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2184
total energy-change (2. order) :-0.4018951E-01 (-0.1760660E+00)
number of electron 325.9999880 magnetization
augmentation part 9.3348798 magnetization
Broyden mixing:
rms(total) = 0.36786E+00 rms(broyden)= 0.36555E+00
rms(prec ) = 0.42552E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1355
2.4119 2.4119 0.9624 0.9624 0.9099 0.6670 0.4678 0.2911
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24130.23642024
-Hartree energ DENC = -38820.96047570
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.03083296
PAW double counting = 34711.31635797 -34041.87364966
entropy T*S EENTRO = -0.01361087
eigenvalues EBANDS = -2597.66007285
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.04232370 eV
energy without entropy = -446.02871283 energy(sigma->0) = -446.03778675
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) : 0.9837262E-01 (-0.3741460E-01)
number of electron 325.9999880 magnetization
augmentation part 9.2449667 magnetization
Broyden mixing:
rms(total) = 0.33223E-01 rms(broyden)= 0.26422E-01
rms(prec ) = 0.31839E-01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1321
2.4854 2.4854 1.1176 0.9699 0.9699 0.7007 0.7007 0.4689 0.2907
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24130.23642024
-Hartree energ DENC = -38819.85555144
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.12050081
PAW double counting = 34696.49857756 -34027.04724777
entropy T*S EENTRO = -0.07577195
eigenvalues EBANDS = -2598.70275274
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.94395108 eV
energy without entropy = -445.86817913 energy(sigma->0) = -445.91869377
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) :-0.9463489E-02 (-0.2117507E-02)
number of electron 325.9999880 magnetization
augmentation part 9.2355572 magnetization
Broyden mixing:
rms(total) = 0.45124E-01 rms(broyden)= 0.44586E-01
rms(prec ) = 0.50934E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1151
2.5740 2.5740 1.2202 0.8875 0.8875 0.7884 0.7884 0.6670 0.4732 0.2910
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24130.23642024
-Hartree energ DENC = -38820.03913268
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.16294820
PAW double counting = 34690.95920289 -34021.50057907
entropy T*S EENTRO = -0.07882837
eigenvalues EBANDS = -2598.57531998
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.95341457 eV
energy without entropy = -445.87458620 energy(sigma->0) = -445.92713845
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.5051712E-03 (-0.4453653E-03)
number of electron 325.9999880 magnetization
augmentation part 9.2442105 magnetization
Broyden mixing:
rms(total) = 0.97839E-02 rms(broyden)= 0.96316E-02
rms(prec ) = 0.13464E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1327
2.8713 2.3198 1.6797 0.9836 0.9836 0.8886 0.6906 0.6906 0.5971 0.4638
0.2906
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24130.23642024
-Hartree energ DENC = -38820.11367961
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.19087992
PAW double counting = 34659.23278048 -33989.76670048
entropy T*S EENTRO = -0.07823818
eigenvalues EBANDS = -2598.53725632
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.95391974 eV
energy without entropy = -445.87568156 energy(sigma->0) = -445.92784035
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.2128335E-02 (-0.1808797E-03)
number of electron 325.9999880 magnetization
augmentation part 9.2361822 magnetization
Broyden mixing:
rms(total) = 0.20208E-01 rms(broyden)= 0.20164E-01
rms(prec ) = 0.23860E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1565
3.0074 2.2374 2.2374 0.8418 0.8418 0.9231 0.9231 0.7663 0.7663 0.5723
0.4703 0.2908
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24130.23642024
-Hartree energ DENC = -38820.26074940
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.23373635
PAW double counting = 34654.49830199 -33985.03797130
entropy T*S EENTRO = -0.07871017
eigenvalues EBANDS = -2598.42894998
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.95604808 eV
energy without entropy = -445.87733790 energy(sigma->0) = -445.92981135
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) :-0.2854172E-02 (-0.4694886E-03)
number of electron 325.9999880 magnetization
augmentation part 9.2498495 magnetization
Broyden mixing:
rms(total) = 0.36395E-01 rms(broyden)= 0.36185E-01
rms(prec ) = 0.42494E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2054
3.3528 2.2584 2.2584 1.2041 0.9518 0.9518 0.9190 0.9190 0.7175 0.7175
0.6579 0.4713 0.2908
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24130.23642024
-Hartree energ DENC = -38820.10248774
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.23086596
PAW double counting = 34641.35361135 -33971.89693590
entropy T*S EENTRO = -0.07809207
eigenvalues EBANDS = -2598.58415830
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.95890225 eV
energy without entropy = -445.88081018 energy(sigma->0) = -445.93287156
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2208
total energy-change (2. order) :-0.2268149E-02 (-0.6467399E-03)
number of electron 325.9999880 magnetization
augmentation part 9.2325968 magnetization
Broyden mixing:
rms(total) = 0.34563E-01 rms(broyden)= 0.34251E-01
rms(prec ) = 0.39509E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2280
3.2458 2.5170 2.5170 1.5934 0.9197 0.9197 0.9855 0.9855 0.7574 0.7574
0.6139 0.6139 0.4745 0.2908
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24130.23642024
-Hartree energ DENC = -38819.39478263
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.22327032
PAW double counting = 34631.98415993 -33962.52593277
entropy T*S EENTRO = -0.07823750
eigenvalues EBANDS = -2599.28794220
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.96117040 eV
energy without entropy = -445.88293290 energy(sigma->0) = -445.93509123
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) :-0.1144278E-02 (-0.1016111E-03)
number of electron 325.9999880 magnetization
augmentation part 9.2411681 magnetization
Broyden mixing:
rms(total) = 0.84566E-02 rms(broyden)= 0.83741E-02
rms(prec ) = 0.94944E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2649
3.7306 2.6617 2.1927 2.1927 0.9560 0.9560 1.0090 1.0090 0.7683 0.7683
0.2908 0.6891 0.6891 0.4732 0.5861
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24130.23642024
-Hartree energ DENC = -38819.16566843
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.21393264
PAW double counting = 34636.29443763 -33966.83473852
entropy T*S EENTRO = -0.07819908
eigenvalues EBANDS = -2599.51037336
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.96231468 eV
energy without entropy = -445.88411560 energy(sigma->0) = -445.93624832
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.1068496E-02 (-0.4058496E-04)
number of electron 325.9999880 magnetization
augmentation part 9.2419349 magnetization
Broyden mixing:
rms(total) = 0.46443E-02 rms(broyden)= 0.46280E-02
rms(prec ) = 0.53940E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3144
4.7756 2.7246 2.3731 1.7235 1.1427 1.1427 1.0271 1.0271 0.7923 0.7923
0.2908 0.7365 0.7365 0.4736 0.6994 0.5726
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24130.23642024
-Hartree energ DENC = -38819.08791473
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.21884561
PAW double counting = 34635.96044431 -33966.50025077
entropy T*S EENTRO = -0.07833155
eigenvalues EBANDS = -2599.59447049
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.96338317 eV
energy without entropy = -445.88505162 energy(sigma->0) = -445.93727266
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.5826768E-03 (-0.3493377E-04)
number of electron 325.9999880 magnetization
augmentation part 9.2431644 magnetization
Broyden mixing:
rms(total) = 0.90814E-02 rms(broyden)= 0.90247E-02
rms(prec ) = 0.10307E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3210
5.0867 2.9755 2.3950 1.7885 1.1617 1.1617 0.9180 0.9180 0.8676 0.8676
0.2908 0.7835 0.7835 0.7032 0.7032 0.4737 0.5787
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24130.23642024
-Hartree energ DENC = -38819.15356717
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.22628505
PAW double counting = 34640.17548172 -33970.71808167
entropy T*S EENTRO = -0.07846971
eigenvalues EBANDS = -2599.53390852
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.96396585 eV
energy without entropy = -445.88549614 energy(sigma->0) = -445.93780928
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1752
total energy-change (2. order) :-0.2131914E-03 (-0.6242882E-05)
number of electron 325.9999880 magnetization
augmentation part 9.2426450 magnetization
Broyden mixing:
rms(total) = 0.47171E-02 rms(broyden)= 0.47150E-02
rms(prec ) = 0.53315E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3562
5.8383 2.8712 2.2958 1.7539 1.7539 1.0247 1.0247 0.9382 0.9382 0.8143
0.8143 0.8314 0.8314 0.2908 0.6766 0.6766 0.4737 0.5642
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24130.23642024
-Hartree energ DENC = -38819.03157520
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.22138267
PAW double counting = 34641.55004180 -33972.09152593
entropy T*S EENTRO = -0.07851363
eigenvalues EBANDS = -2599.65228320
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.96417904 eV
energy without entropy = -445.88566541 energy(sigma->0) = -445.93800783
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1664
total energy-change (2. order) :-0.1470629E-03 (-0.5219935E-05)
number of electron 325.9999880 magnetization
augmentation part 9.2424746 magnetization
Broyden mixing:
rms(total) = 0.19403E-02 rms(broyden)= 0.19289E-02
rms(prec ) = 0.22258E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3746
6.1143 2.9995 2.2815 2.0886 1.5944 1.0020 1.0020 1.1583 0.9349 0.9349
0.8163 0.8163 0.2908 0.8490 0.7405 0.7405 0.7014 0.4737 0.5785
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24130.23642024
-Hartree energ DENC = -38818.97161782
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.21945716
PAW double counting = 34639.81623287 -33970.35750463
entropy T*S EENTRO = -0.07854477
eigenvalues EBANDS = -2599.71064337
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.96432611 eV
energy without entropy = -445.88578134 energy(sigma->0) = -445.93814452
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1256
total energy-change (2. order) :-0.1524335E-03 (-0.1745053E-05)
number of electron 325.9999880 magnetization
augmentation part 9.2415907 magnetization
Broyden mixing:
rms(total) = 0.14511E-02 rms(broyden)= 0.14240E-02
rms(prec ) = 0.16802E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4423
7.0816 3.1117 2.5468 2.5468 1.3823 1.3823 1.0269 1.0269 0.9706 0.9706
0.2908 0.8166 0.8166 0.8656 0.7846 0.7846 0.4737 0.7045 0.6889 0.5729
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24130.23642024
-Hartree energ DENC = -38818.96106169
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.22058667
PAW double counting = 34641.58552323 -33972.12730574
entropy T*S EENTRO = -0.07851954
eigenvalues EBANDS = -2599.72199592
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.96447854 eV
energy without entropy = -445.88595900 energy(sigma->0) = -445.93830536
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1176
total energy-change (2. order) :-0.1058911E-03 (-0.8234885E-06)
number of electron 325.9999880 magnetization
augmentation part 9.2415558 magnetization
Broyden mixing:
rms(total) = 0.12089E-02 rms(broyden)= 0.12084E-02
rms(prec ) = 0.14098E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4361
7.1965 3.3480 2.5747 2.3683 1.5275 1.2123 1.2123 0.9861 0.9861 0.9509
0.9509 0.2908 0.8329 0.8329 0.8742 0.7911 0.7911 0.4737 0.6926 0.6926
0.5717
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24130.23642024
-Hartree energ DENC = -38818.94203431
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.22059354
PAW double counting = 34641.74866037 -33972.29033463
entropy T*S EENTRO = -0.07850504
eigenvalues EBANDS = -2599.74125881
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.96458443 eV
energy without entropy = -445.88607939 energy(sigma->0) = -445.93841608
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 944
total energy-change (2. order) :-0.2551588E-04 (-0.2953446E-06)
number of electron 325.9999880 magnetization
augmentation part 9.2420161 magnetization
Broyden mixing:
rms(total) = 0.57907E-03 rms(broyden)= 0.56504E-03
rms(prec ) = 0.65224E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4835
7.4199 3.0137 3.0137 2.5258 1.8068 1.8068 1.0314 1.0314 1.1530 1.1530
0.9813 0.9813 0.8204 0.8204 0.2908 0.7920 0.7920 0.4737 0.7341 0.7113
0.7113 0.5730
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24130.23642024
-Hartree energ DENC = -38818.94475451
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.22075518
PAW double counting = 34641.84181232 -33972.38365156
entropy T*S EENTRO = -0.07849768
eigenvalues EBANDS = -2599.73856814
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.96460995 eV
energy without entropy = -445.88611226 energy(sigma->0) = -445.93844405
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1064
total energy-change (2. order) :-0.3384972E-04 (-0.2460964E-06)
number of electron 325.9999880 magnetization
augmentation part 9.2419559 magnetization
Broyden mixing:
rms(total) = 0.30268E-03 rms(broyden)= 0.30261E-03
rms(prec ) = 0.34070E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5021
7.6375 3.9010 2.8188 2.3734 2.0433 1.8232 1.0036 1.0036 1.1712 1.1712
0.2908 0.9581 0.9581 0.8253 0.8253 0.4737 0.8037 0.8037 0.8458 0.8458
0.6992 0.6992 0.5732
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24130.23642024
-Hartree energ DENC = -38818.93008316
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.22061483
PAW double counting = 34641.06938873 -33971.61131147
entropy T*S EENTRO = -0.07850694
eigenvalues EBANDS = -2599.75304023
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.96464380 eV
energy without entropy = -445.88613686 energy(sigma->0) = -445.93847482
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 944
total energy-change (2. order) :-0.1179185E-04 (-0.1102870E-06)
number of electron 325.9999880 magnetization
augmentation part 9.2417881 magnetization
Broyden mixing:
rms(total) = 0.44719E-03 rms(broyden)= 0.44468E-03
rms(prec ) = 0.50439E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5017
7.7011 4.0913 2.9176 2.4026 2.4026 1.4372 1.2023 1.2023 1.0058 1.0058
1.0007 1.0007 0.2908 0.8204 0.8204 0.9815 0.9815 0.7932 0.7932 0.4737
0.7234 0.7095 0.7095 0.5730
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24130.23642024
-Hartree energ DENC = -38818.92345980
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.22060684
PAW double counting = 34641.34586724 -33971.88785764
entropy T*S EENTRO = -0.07850974
eigenvalues EBANDS = -2599.75959694
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.96465559 eV
energy without entropy = -445.88614584 energy(sigma->0) = -445.93848567
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.4193083E-05 (-0.5098058E-07)
number of electron 325.9999880 magnetization
augmentation part 9.2417881 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24130.23642024
-Hartree energ DENC = -38818.92356345
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.22078339
PAW double counting = 34641.44053668 -33971.98250460
entropy T*S EENTRO = -0.07851173
eigenvalues EBANDS = -2599.75969452
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.96465978 eV
energy without entropy = -445.88614805 energy(sigma->0) = -445.93848920
--------------------------------------------------------------------------------------------------------
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 -89.9373 2 -89.9403 3 -89.9302 4 -89.9196 5 -90.0687
6 -90.0810 7 -89.8129 8 -90.2806 9 -89.8020 10 -90.2728
11 -89.7543 12 -89.9012 13 -89.9398 14 -89.9291 15 -90.0249
16 -90.2421 17 -90.2042 18 -89.9167 19 -90.2659 20 -89.9829
21 -90.2809 22 -89.9348 23 -89.9462 24 -89.9357 25 -89.9120
26 -89.9855 27 -90.1463 28 -89.8106 29 -90.2831 30 -89.8350
31 -90.2753 32 -89.9030 33 -89.9454 34 -89.9135 35 -89.9893
36 -90.2143 37 -90.3196 38 -89.9169 39 -90.2657 40 -89.9784
41 -90.2779 42 -90.0026 43 -76.0518 44 -76.8410 45 -77.0520
46 -77.0527 47 -76.8082 48 -76.2892 49 -77.0537 50 -77.0611
51 -76.3787 52 -76.8324 53 -77.0453 54 -77.0523 55 -76.8434
56 -76.5563 57 -77.0554 58 -77.0503 59 -40.0368 60 -40.3636
61 -40.3917 62 -39.9358 63 -39.5256 64 -40.3898 65 -40.3668
66 -39.9097 67 -40.0166 68 -40.3735 69 -40.3888 70 -39.9496
71 -40.3900 72 -40.3607 73 -37.8162 74 -67.8876 75 -80.1860
76 -79.3755 77 -80.2368 78 -79.6594 79 -77.8422 80 -79.1483
E-fermi : -0.9612 XC(G=0): -5.5291 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.6450 2.00000
2 -24.1338 2.00000
3 -23.9823 2.00000
4 -23.3402 2.00000
5 -22.8952 2.00000
6 -22.2298 2.00000
7 -21.7930 2.00000
8 -21.7497 2.00000
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11 -21.2626 2.00000
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16 -20.8249 2.00000
17 -20.7648 2.00000
18 -20.6337 2.00000
19 -20.5611 2.00000
20 -20.5014 2.00000
21 -20.4314 2.00000
22 -20.0359 2.00000
23 -14.8548 2.00000
24 -12.4421 2.00000
25 -11.7495 2.00000
26 -11.4385 2.00000
27 -11.3698 2.00000
28 -11.0130 2.00000
29 -10.9502 2.00000
30 -10.8170 2.00000
31 -10.6398 2.00000
32 -10.4898 2.00000
33 -10.4810 2.00000
34 -10.3725 2.00000
35 -10.3580 2.00000
36 -10.2495 2.00000
37 -10.1804 2.00000
38 -10.1355 2.00000
39 -10.1209 2.00000
40 -10.0687 2.00000
41 -9.7479 2.00000
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50 -8.9068 2.00000
51 -8.8957 2.00000
52 -8.7469 2.00000
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55 -8.3530 2.00000
56 -8.1539 2.00000
57 -7.9274 2.00000
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60 -7.7732 2.00000
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62 -7.6312 2.00000
63 -7.4883 2.00000
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65 -7.1878 2.00000
66 -7.0789 2.00000
67 -7.0291 2.00000
68 -6.9865 2.00000
69 -6.9260 2.00000
70 -6.9171 2.00000
71 -6.8295 2.00000
72 -6.6923 2.00000
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74 -6.5184 2.00000
75 -6.3534 2.00000
76 -6.3323 2.00000
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78 -6.2433 2.00000
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80 -5.9977 2.00000
81 -5.9008 2.00000
82 -5.8785 2.00000
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85 -5.6562 2.00000
86 -5.6023 2.00000
87 -5.5494 2.00000
88 -5.5160 2.00000
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91 -5.1312 2.00000
92 -5.0886 2.00000
93 -5.0803 2.00000
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95 -5.0471 2.00000
96 -4.9610 2.00000
97 -4.9266 2.00000
98 -4.8472 2.00000
99 -4.8179 2.00000
100 -4.8020 2.00000
101 -4.7827 2.00000
102 -4.7209 2.00000
103 -4.7191 2.00000
104 -4.6694 2.00000
105 -4.6653 2.00000
106 -4.6141 2.00000
107 -4.5585 2.00000
108 -4.5193 2.00000
109 -4.5023 2.00000
110 -4.4788 2.00000
111 -4.4392 2.00000
112 -4.3009 2.00000
113 -4.2735 2.00000
114 -4.2065 2.00000
115 -4.1991 2.00000
116 -4.1836 2.00000
117 -4.1266 2.00000
118 -4.1171 2.00000
119 -4.0579 2.00000
120 -3.9828 2.00000
121 -3.9461 2.00000
122 -3.8737 2.00000
123 -3.8246 2.00000
124 -3.7932 2.00000
125 -3.7312 2.00000
126 -3.6768 2.00000
127 -3.6138 2.00000
128 -3.6061 2.00000
129 -3.5649 2.00000
130 -3.5606 2.00000
131 -3.5357 2.00000
132 -3.4781 2.00000
133 -3.3773 2.00000
134 -3.2907 2.00000
135 -3.2338 2.00000
136 -3.2178 2.00000
137 -2.9066 2.00000
138 -2.6868 2.00000
139 -2.6780 2.00000
140 -2.6145 2.00000
141 -2.5081 2.00000
142 -2.4327 2.00000
143 -2.4154 2.00000
144 -2.3775 2.00000
145 -2.3731 2.00000
146 -2.3223 2.00000
147 -2.3028 2.00000
148 -2.2950 2.00000
149 -2.2644 2.00000
150 -2.1604 2.00000
151 -2.0806 2.00000
152 -2.0618 2.00000
153 -2.0455 2.00000
154 -2.0308 2.00000
155 -2.0265 2.00000
156 -1.9137 2.00000
157 -1.8544 2.00000
158 -1.7473 2.00000
159 -1.6570 2.00001
160 -1.5241 2.00051
161 -1.0974 1.90597
162 -1.0018 1.33582
163 -0.9833 1.18584
164 -0.6621 -0.05570
165 0.2273 -0.00000
166 0.5533 -0.00000
167 0.5594 -0.00000
168 0.6201 -0.00000
169 0.6214 -0.00000
170 0.6293 -0.00000
171 0.8077 -0.00000
172 0.8414 -0.00000
173 0.8886 -0.00000
174 0.9014 -0.00000
175 0.9976 -0.00000
176 1.0940 -0.00000
177 1.1489 -0.00000
178 1.2826 -0.00000
179 1.5281 -0.00000
180 1.5386 -0.00000
181 1.6318 -0.00000
182 1.6476 -0.00000
183 1.9799 -0.00000
184 1.9926 -0.00000
185 2.0510 -0.00000
186 2.1354 -0.00000
187 2.1893 -0.00000
188 2.2300 -0.00000
189 2.3167 -0.00000
190 2.3544 -0.00000
191 2.3827 -0.00000
192 2.4010 -0.00000
193 2.4532 -0.00000
194 2.4902 -0.00000
195 2.5448 -0.00000
196 2.7088 -0.00000
197 2.7243 -0.00000
198 2.7700 -0.00000
199 2.9169 -0.00000
200 2.9937 -0.00000
201 3.0907 -0.00000
202 3.1019 -0.00000
203 3.1101 -0.00000
204 3.1443 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.6441 2.00000
2 -24.1329 2.00000
3 -23.9819 2.00000
4 -23.3410 2.00000
5 -22.8935 2.00000
6 -22.2288 2.00000
7 -21.6369 2.00000
8 -21.6340 2.00000
9 -21.6035 2.00000
10 -21.6010 2.00000
11 -21.5101 2.00000
12 -21.4904 2.00000
13 -20.9451 2.00000
14 -20.9430 2.00000
15 -20.9061 2.00000
16 -20.9033 2.00000
17 -20.6699 2.00000
18 -20.6614 2.00000
19 -20.6303 2.00000
20 -20.5467 2.00000
21 -20.4422 2.00000
22 -20.0360 2.00000
23 -14.8537 2.00000
24 -11.9139 2.00000
25 -11.9065 2.00000
26 -11.2720 2.00000
27 -11.2580 2.00000
28 -11.0278 2.00000
29 -11.0217 2.00000
30 -10.9071 2.00000
31 -10.8994 2.00000
32 -10.7299 2.00000
33 -10.7099 2.00000
34 -10.5943 2.00000
35 -10.5609 2.00000
36 -10.3793 2.00000
37 -10.3737 2.00000
38 -10.3387 2.00000
39 -10.3346 2.00000
40 -9.7897 2.00000
41 -9.7595 2.00000
42 -9.6503 2.00000
43 -9.6420 2.00000
44 -9.5882 2.00000
45 -9.4811 2.00000
46 -9.4756 2.00000
47 -9.4568 2.00000
48 -9.3633 2.00000
49 -9.2592 2.00000
50 -8.7522 2.00000
51 -8.7105 2.00000
52 -8.5780 2.00000
53 -8.5451 2.00000
54 -8.5228 2.00000
55 -8.4425 2.00000
56 -8.2707 2.00000
57 -8.1042 2.00000
58 -7.7118 2.00000
59 -7.6493 2.00000
60 -7.6216 2.00000
61 -7.6043 2.00000
62 -7.5162 2.00000
63 -7.4162 2.00000
64 -7.2661 2.00000
65 -7.0113 2.00000
66 -6.9461 2.00000
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68 -6.7592 2.00000
69 -6.7225 2.00000
70 -6.5684 2.00000
71 -6.5054 2.00000
72 -6.4098 2.00000
73 -6.2803 2.00000
74 -6.1716 2.00000
75 -6.1166 2.00000
76 -6.0593 2.00000
77 -6.0284 2.00000
78 -5.9962 2.00000
79 -5.9546 2.00000
80 -5.8464 2.00000
81 -5.8346 2.00000
82 -5.6946 2.00000
83 -5.6351 2.00000
84 -5.5419 2.00000
85 -5.5382 2.00000
86 -5.4600 2.00000
87 -5.4523 2.00000
88 -5.4333 2.00000
89 -5.3675 2.00000
90 -5.3090 2.00000
91 -5.2992 2.00000
92 -5.2480 2.00000
93 -5.1867 2.00000
94 -5.1382 2.00000
95 -5.1082 2.00000
96 -5.0547 2.00000
97 -5.0214 2.00000
98 -5.0099 2.00000
99 -4.9728 2.00000
100 -4.9524 2.00000
101 -4.8638 2.00000
102 -4.8025 2.00000
103 -4.7645 2.00000
104 -4.7275 2.00000
105 -4.6302 2.00000
106 -4.6013 2.00000
107 -4.5867 2.00000
108 -4.5649 2.00000
109 -4.5297 2.00000
110 -4.4660 2.00000
111 -4.4336 2.00000
112 -4.3996 2.00000
113 -4.3696 2.00000
114 -4.3174 2.00000
115 -4.2706 2.00000
116 -4.2212 2.00000
117 -4.1932 2.00000
118 -4.1350 2.00000
119 -4.1115 2.00000
120 -4.0431 2.00000
121 -4.0073 2.00000
122 -3.9852 2.00000
123 -3.9310 2.00000
124 -3.9168 2.00000
125 -3.8714 2.00000
126 -3.8347 2.00000
127 -3.7733 2.00000
128 -3.7541 2.00000
129 -3.6910 2.00000
130 -3.6109 2.00000
131 -3.4429 2.00000
132 -3.4133 2.00000
133 -3.3781 2.00000
134 -3.3675 2.00000
135 -3.3100 2.00000
136 -3.3027 2.00000
137 -3.2342 2.00000
138 -3.1724 2.00000
139 -3.1287 2.00000
140 -3.1049 2.00000
141 -3.0599 2.00000
142 -2.9888 2.00000
143 -2.9589 2.00000
144 -2.8787 2.00000
145 -2.6403 2.00000
146 -2.5523 2.00000
147 -2.4161 2.00000
148 -2.4121 2.00000
149 -2.3002 2.00000
150 -2.2848 2.00000
151 -2.2168 2.00000
152 -2.2117 2.00000
153 -2.1224 2.00000
154 -2.1142 2.00000
155 -2.0653 2.00000
156 -2.0290 2.00000
157 -1.9913 2.00000
158 -1.9446 2.00000
159 -1.9011 2.00000
160 -1.8627 2.00000
161 -1.8043 2.00000
162 -1.7395 2.00000
163 -1.6614 2.00001
164 -0.9888 1.23079
165 0.3093 -0.00000
166 0.3231 -0.00000
167 0.7637 -0.00000
168 0.7734 -0.00000
169 1.4344 -0.00000
170 1.4873 -0.00000
171 1.5464 -0.00000
172 1.5550 -0.00000
173 1.5726 -0.00000
174 1.5888 -0.00000
175 1.7026 -0.00000
176 1.7122 -0.00000
177 1.8807 -0.00000
178 1.9106 -0.00000
179 2.1205 -0.00000
180 2.1482 -0.00000
181 2.1612 -0.00000
182 2.1839 -0.00000
183 2.2798 -0.00000
184 2.2880 -0.00000
185 2.2961 -0.00000
186 2.3227 -0.00000
187 2.3401 -0.00000
188 2.3650 -0.00000
189 2.5043 -0.00000
190 2.5328 -0.00000
191 2.5552 -0.00000
192 2.5857 -0.00000
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194 2.7678 -0.00000
195 3.2225 -0.00000
196 3.2387 -0.00000
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198 3.3648 -0.00000
199 3.4031 -0.00000
200 3.4157 -0.00000
201 3.4665 -0.00000
202 3.4696 -0.00000
203 3.5555 -0.00000
204 3.6034 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.6445 2.00000
2 -24.1333 2.00000
3 -23.9819 2.00000
4 -23.3398 2.00000
5 -22.8945 2.00000
6 -22.2293 2.00000
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10 -21.2628 2.00000
11 -21.2625 2.00000
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16 -20.8015 2.00000
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128 -3.5099 2.00000
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130 -3.4914 2.00000
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135 -3.2034 2.00000
136 -3.0523 2.00000
137 -3.0173 2.00000
138 -2.9364 2.00000
139 -2.8993 2.00000
140 -2.8139 2.00000
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soft charge-density along one line, spin component 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 30307.60582-36073.23513 29895.79986 46.96619 71.46484 -0.02991
Hartree 34714.70974-29699.95016 33804.17483 6.83650 75.90139 14.83726
E(xc) -1328.36649 -1329.91121 -1327.68464 0.27559 -0.14992 -0.24382
Local -69280.69526 61507.91741-67921.39239 -52.58541 -154.02961 -22.92508
n-local 888.84709 907.05805 907.86981 -1.23616 0.52287 4.00805
augment -22.25290 -20.76287 -24.05341 -0.15271 0.23061 0.87295
Kinetic 4568.52690 4546.68405 4503.31720 -0.99990 5.98236 2.59263
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.0684464 -17.6432054 -17.4121004 -0.8959040 -0.0774525 -0.8879133
in kB -5.3844399 -13.4398387 -13.2637927 -0.6824613 -0.0590000 -0.6763743
external PRESSURE = -10.6960238 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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0.405E+02 -.881E+02 0.311E+02 -.456E+02 0.892E+02 -.356E+02 0.514E+01 -.109E+01 0.443E+01 0.480E-04 0.167E-03 0.120E-03
-.413E+02 0.110E+03 -.312E+02 0.466E+02 -.111E+03 0.359E+02 -.529E+01 0.806E+00 -.469E+01 0.707E-05 -.324E-04 -.751E-05
-.418E+02 0.111E+03 0.313E+02 0.471E+02 -.112E+03 -.360E+02 -.531E+01 0.874E+00 0.471E+01 0.283E-04 -.150E-03 -.299E-04
0.402E+02 -.858E+02 -.277E+02 -.452E+02 0.869E+02 0.321E+02 0.499E+01 -.107E+01 -.432E+01 -.771E-04 0.207E-03 0.145E-03
0.887E+01 -.999E+02 0.188E+02 -.873E+01 0.104E+03 -.255E+02 -.319E-01 -.427E+01 0.616E+01 0.179E-03 0.510E-03 -.270E-03
-.417E+02 0.111E+03 -.309E+02 0.470E+02 -.112E+03 0.356E+02 -.531E+01 0.896E+00 -.470E+01 0.983E-06 -.146E-03 0.103E-04
-.413E+02 0.110E+03 0.301E+02 0.466E+02 -.111E+03 -.347E+02 -.529E+01 0.925E+00 0.463E+01 0.450E-05 -.344E-04 0.114E-04
-.230E+02 -.126E+03 0.258E+02 0.274E+02 0.133E+03 -.262E+02 -.448E+01 -.642E+01 0.453E+00 -.512E-04 0.245E-03 0.826E-04
0.384E+02 -.844E+02 0.307E+02 -.437E+02 0.854E+02 -.351E+02 0.525E+01 -.990E+00 0.437E+01 0.772E-04 0.189E-03 0.154E-03
-.414E+02 0.111E+03 -.312E+02 0.467E+02 -.112E+03 0.359E+02 -.529E+01 0.849E+00 -.469E+01 0.124E-04 -.390E-04 -.328E-05
-.416E+02 0.111E+03 0.311E+02 0.470E+02 -.112E+03 -.359E+02 -.531E+01 0.885E+00 0.470E+01 0.100E-04 -.150E-03 -.203E-04
0.328E+02 -.859E+02 -.317E+02 -.377E+02 0.869E+02 0.361E+02 0.488E+01 -.103E+01 -.439E+01 -.106E-03 0.193E-03 0.143E-03
-.417E+02 0.111E+03 -.311E+02 0.470E+02 -.112E+03 0.358E+02 -.531E+01 0.866E+00 -.471E+01 0.173E-04 -.150E-03 0.243E-04
-.413E+02 0.110E+03 0.304E+02 0.466E+02 -.111E+03 -.351E+02 -.528E+01 0.869E+00 0.466E+01 0.669E-05 -.349E-04 0.253E-05
0.232E+01 -.503E+02 0.206E+01 -.229E+01 0.417E+02 -.269E+01 -.738E-01 0.771E+01 0.561E+00 0.213E-04 -.866E-03 -.423E-04
0.274E+02 -.594E+03 -.573E+02 -.326E+02 0.609E+03 0.571E+02 0.516E+01 -.143E+02 0.140E+00 0.128E-03 0.346E-03 0.284E-03
-.209E+03 -.822E+03 -.507E+02 0.254E+03 0.837E+03 0.421E+02 -.445E+02 -.146E+02 0.851E+01 -.183E-02 0.161E-02 -.168E-02
0.125E+03 -.864E+03 0.335E+03 -.142E+03 0.882E+03 -.372E+03 0.171E+02 -.173E+02 0.370E+02 0.101E-02 0.700E-03 0.233E-02
0.415E+02 -.804E+03 -.323E+03 -.514E+02 0.818E+03 0.367E+03 0.986E+01 -.139E+02 -.441E+02 -.933E-03 0.136E-02 -.296E-02
0.189E+03 -.755E+03 -.321E+02 -.212E+03 0.766E+03 0.395E+02 0.228E+02 -.101E+02 -.750E+01 0.205E-02 0.247E-02 0.115E-02
0.121E+02 -.826E+03 -.244E+02 -.129E+02 0.875E+03 0.278E+02 0.755E+00 -.484E+02 -.337E+01 0.199E-04 -.278E-02 -.164E-03
-.239E+03 -.699E+03 0.231E+03 0.272E+03 0.702E+03 -.246E+03 -.325E+02 -.308E+01 0.151E+02 -.564E-03 0.227E-02 0.358E-02
-----------------------------------------------------------------------------------------------
-.761E+02 0.716E+02 0.376E+02 0.000E+00 -.205E-11 0.853E-13 0.761E+02 -.716E+02 -.375E+02 -.350E-03 0.267E-01 0.288E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.51057 7.79896 0.67829 0.002596 -0.001655 -0.003260
6.51540 9.75718 4.81557 -0.000913 -0.001865 0.006744
0.76272 7.79137 2.08694 0.003114 -0.002343 0.005561
0.76406 9.71476 3.44437 0.010383 0.003583 0.006646
6.59100 13.74631 4.76496 0.044602 -0.062401 -0.043248
0.79967 13.62381 3.30792 -0.043837 -0.008687 -0.056523
6.50105 11.62306 0.71865 0.005656 0.005369 -0.011707
6.48218 5.82435 4.79269 0.002536 0.003018 0.004636
0.76347 11.61762 2.08880 0.006253 0.003851 0.008359
0.73289 5.80462 3.39899 0.002651 0.000439 -0.000141
2.69478 16.69681 5.61203 -0.076664 0.050013 -0.176597
6.51437 7.80547 6.12507 0.002891 0.000818 -0.004278
6.51065 9.73964 10.17425 0.011670 0.000912 -0.011630
0.76555 7.84039 7.52777 0.004775 0.010453 0.002882
0.77145 9.83333 8.81033 0.004633 0.008216 -0.021374
6.53105 13.61517 10.30711 -0.000664 0.038274 0.012661
0.79239 13.76348 8.89312 0.010688 0.055019 -0.016403
6.52276 11.75852 6.07415 0.000229 0.023830 -0.008705
6.48269 5.80688 10.21494 0.003459 0.000036 0.002383
0.77621 11.82246 7.48299 0.009275 0.017114 0.000876
0.73693 5.83695 8.83198 0.006876 0.002891 -0.006317
2.67865 7.79990 0.67928 -0.000360 -0.006152 -0.005527
2.68214 9.75991 4.81063 0.005366 -0.017883 0.015533
4.59483 7.80339 2.08596 -0.000180 0.003581 0.007651
4.60190 9.72523 3.44949 -0.007740 0.007169 0.005846
2.70572 13.70456 4.70845 -0.021496 0.119542 0.134005
4.65836 13.71599 3.37024 0.052579 -0.002941 0.005414
2.70924 11.62064 0.74522 0.001323 -0.001434 -0.009863
2.64787 5.81805 4.79090 0.001103 0.012222 0.006529
4.61797 11.66918 2.15208 0.021469 0.020083 -0.002795
4.56579 5.81734 3.40150 -0.001401 -0.004015 0.000223
2.67533 7.80276 6.11925 0.003099 0.010215 -0.011517
2.68928 9.74574 10.18395 -0.002663 -0.006732 -0.003411
4.59315 7.81869 7.51644 -0.003885 0.003108 -0.001167
4.59820 9.79621 8.80369 -0.004801 0.018932 -0.014576
2.71089 13.60274 10.33244 0.007036 0.001463 0.008783
4.60453 13.71878 8.87370 -0.009155 0.009767 -0.000259
2.69346 11.76216 6.07138 0.002064 -0.070589 0.016282
2.65318 5.80665 10.21636 -0.000034 0.002248 0.004634
4.60724 11.77780 7.48720 -0.004446 0.011139 0.005282
4.56718 5.82457 8.82809 0.001505 0.002929 -0.002718
4.50680 16.78819 8.07520 0.070873 0.087379 0.064587
2.58733 14.99706 5.67750 -0.044711 -0.103041 -0.000729
0.86547 14.92913 2.25828 0.018646 0.005257 0.007540
2.56637 4.51239 5.85614 -0.005043 0.010118 -0.005530
0.64832 4.49441 2.33985 -0.005029 -0.000889 0.005514
2.78970 14.92609 0.50777 0.003201 -0.005259 -0.005480
0.83994 15.31172 8.45317 -0.020788 -0.340120 0.442796
2.56617 4.50248 0.44514 -0.005081 -0.000075 -0.006130
0.65118 4.55757 7.73622 -0.005773 0.002350 0.008137
6.70552 14.96429 5.84617 0.038242 0.042608 0.046691
4.72572 14.97760 2.27590 0.041377 -0.004379 -0.018247
6.39591 4.52141 5.86045 -0.004909 -0.005533 -0.005952
4.48315 4.50964 2.33917 -0.004907 -0.005118 0.005423
6.60005 14.94402 0.47945 0.021762 -0.011537 -0.026748
4.56054 15.12684 8.06512 -0.075066 -0.086567 0.010774
6.39783 4.50248 0.44331 -0.005271 -0.001651 -0.006097
4.48145 4.53812 7.74094 -0.004730 -0.000709 0.008468
0.09704 15.05209 1.61512 -0.015780 -0.006108 -0.006173
7.15545 4.43973 6.51313 0.007072 -0.001711 0.004417
1.40673 4.40401 1.68848 0.007271 -0.000044 -0.003813
2.02047 15.04783 1.15696 -0.015128 0.009231 0.013702
0.84722 15.84761 7.62196 0.110040 0.260229 -0.455064
7.15635 4.40877 1.09427 0.007229 -0.000768 0.003412
1.41394 4.45852 7.08938 0.007449 0.003136 -0.003284
7.28350 15.76121 5.76025 -0.036801 -0.005136 -0.003705
3.94556 15.08413 1.64502 -0.023775 0.022935 -0.023487
3.32516 4.42506 6.50847 0.006896 0.004989 0.001870
5.24152 4.41753 1.68788 0.007018 -0.001803 -0.005363
5.84310 15.06055 1.14488 -0.029131 0.007049 0.023610
3.32451 4.41295 1.09681 0.008245 -0.001097 0.004621
5.24234 4.44721 7.09075 0.009284 -0.001375 -0.004016
3.35766 19.07905 7.07931 -0.044918 -0.917764 -0.066880
3.39635 17.45505 7.00213 -0.090262 -0.174870 -0.092312
6.01186 17.23798 7.79689 -0.008788 0.079397 -0.028429
2.03697 17.29381 4.24697 0.011780 -0.009975 0.285908
4.18438 17.20267 9.58676 -0.021790 -0.029726 -0.015074
1.08125 16.76499 6.34779 0.003186 -0.043505 -0.019387
3.34634 20.03049 7.14718 -0.006289 1.167198 0.089865
4.23423 16.70042 4.90741 0.044810 -0.202651 -0.074350
-----------------------------------------------------------------------------------
total drift: 0.035646 -0.027370 0.077294
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.9646597805 eV
energy without entropy= -445.8861480482 energy(sigma->0) = -445.93848920
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.173 1.797
6 0.714 0.919 0.153 1.786
7 0.727 0.939 0.059 1.725
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 0.596 0.888 0.454 1.937
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 0.902 0.153 1.774
17 0.708 0.905 0.184 1.797
18 0.727 0.918 0.055 1.701
19 0.706 0.917 0.149 1.773
20 0.727 0.910 0.054 1.690
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 1.712
24 0.725 0.924 0.057 1.706
25 0.723 0.934 0.063 1.720
26 0.706 0.927 0.183 1.817
27 0.714 0.906 0.153 1.774
28 0.727 0.939 0.059 1.725
29 0.706 0.914 0.148 1.768
30 0.728 0.929 0.058 1.715
31 0.707 0.915 0.148 1.770
32 0.725 0.926 0.057 1.708
33 0.723 0.931 0.062 1.716
34 0.725 0.925 0.057 1.707
35 0.723 0.924 0.061 1.707
36 0.718 0.905 0.154 1.778
37 0.707 0.903 0.176 1.785
38 0.727 0.920 0.055 1.702
39 0.706 0.917 0.149 1.772
40 0.725 0.916 0.055 1.696
41 0.706 0.915 0.149 1.770
42 0.630 0.953 0.482 2.065
43 1.243 2.953 0.006 4.202
44 1.247 2.939 0.009 4.195
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 2.961 0.008 4.209
49 1.247 2.932 0.009 4.188
50 1.246 2.933 0.009 4.189
51 1.243 2.948 0.009 4.200
52 1.247 2.940 0.009 4.196
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 2.967 0.005 4.210
57 1.247 2.932 0.009 4.188
58 1.247 2.933 0.009 4.189
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 0.137 0.006 0.000 0.143
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 0.143
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 0.139 0.008 0.001 0.147
74 1.010 2.075 0.006 3.091
75 1.475 3.749 0.006 5.229
76 1.473 3.748 0.005 5.226
77 1.474 3.749 0.006 5.228
78 1.471 3.741 0.003 5.215
79 1.471 3.755 0.007 5.233
80 1.476 3.730 0.004 5.210
--------------------------------------------------
tot 61.81 110.36 5.04 177.21
total amount of memory used by VASP MPI-rank0 810217. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9202. 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): 773.578
User time (sec): 771.615
System time (sec): 1.964
Elapsed time (sec): 773.649
Maximum memory used (kb): 1582932.
Average memory used (kb): N/A
Minor page faults: 177828
Major page faults: 0
Voluntary context switches: 8146