iterations/neb0_image09_iter39_OUTCAR.out output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.19 16:58:54
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 1 2.38 22 2.38 10 2.38
4 0.100 0.384 0.318- 9 2.34 2 2.35 3 2.35 23 2.35
5 0.860 0.543 0.440- 51 1.64 6 2.37 18 2.38 27 2.38
6 0.104 0.538 0.305- 44 1.68 9 2.35 26 2.37 5 2.37
7 0.848 0.459 0.067- 13 2.34 16 2.35 9 2.36 30 2.37
8 0.846 0.230 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.099 0.459 0.192- 4 2.34 6 2.35 7 2.36 28 2.36
10 0.096 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38
11 0.350 0.660 0.518- 76 1.61 43 1.70 80 1.71 74 1.72 78 1.77
12 0.850 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.849 0.385 0.939- 7 2.34 35 2.35 1 2.36 15 2.36
14 0.100 0.310 0.695- 15 2.37 32 2.37 12 2.37 21 2.39
15 0.101 0.388 0.813- 13 2.36 33 2.36 14 2.37 20 2.39
16 0.852 0.538 0.951- 55 1.67 7 2.35 17 2.39 37 2.40
17 0.104 0.543 0.821- 48 1.61 16 2.39 20 2.40 36 2.40
18 0.851 0.464 0.560- 2 2.36 5 2.38 20 2.38 40 2.38
19 0.846 0.229 0.943- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.101 0.467 0.690- 18 2.38 38 2.38 15 2.39 17 2.40
21 0.096 0.231 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.350 0.308 0.063- 33 2.36 24 2.38 3 2.38 39 2.38
23 0.350 0.385 0.444- 25 2.35 32 2.35 4 2.35 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 0.352 0.541 0.435- 43 1.61 27 2.37 6 2.37 38 2.38
27 0.607 0.542 0.312- 52 1.67 26 2.37 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 0.352 0.464 0.560- 23 2.37 26 2.38 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 38 2.38 18 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 0.590 0.663 0.744- 75 1.59 77 1.60 56 1.66 74 1.68
43 0.336 0.592 0.523- 26 1.61 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 0.109 0.604 0.781- 63 1.01 17 1.61
49 0.335 0.178 0.041- 71 1.00 39 1.69
50 0.085 0.180 0.714- 65 1.01 21 1.69
51 0.874 0.591 0.540- 66 0.99 5 1.64
52 0.617 0.591 0.210- 67 1.01 27 1.67
53 0.835 0.179 0.541- 60 1.01 8 1.69
54 0.585 0.178 0.216- 69 1.00 31 1.69
55 0.861 0.590 0.044- 70 1.02 16 1.67
56 0.596 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 1.01 41 1.69
59 0.013 0.594 0.149- 44 1.01
60 0.934 0.175 0.601- 53 1.01
61 0.184 0.174 0.156- 46 1.00
62 0.264 0.594 0.107- 47 1.01
63 0.109 0.626 0.703- 48 1.01
64 0.934 0.174 0.101- 57 1.00
65 0.185 0.176 0.654- 50 1.01
66 0.952 0.622 0.533- 51 0.99
67 0.515 0.596 0.151- 52 1.01
68 0.434 0.175 0.601- 45 1.00
69 0.684 0.174 0.156- 54 1.00
70 0.763 0.595 0.106- 55 1.02
71 0.434 0.174 0.101- 49 1.00
72 0.684 0.176 0.654- 58 1.01
73 0.440 0.752 0.651- 79 0.99
74 0.444 0.689 0.645- 42 1.68 11 1.72
75 0.787 0.680 0.720- 42 1.59
76 0.265 0.682 0.392- 11 1.61
77 0.544 0.680 0.883- 42 1.60
78 0.141 0.662 0.586- 11 1.77
79 0.436 0.791 0.661- 73 0.99
80 0.554 0.659 0.454- 11 1.71
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)
0.849560910 0.307991230 0.062526280
0.850204000 0.385315610 0.444320920
0.099511220 0.307664800 0.192501260
0.099613410 0.383620470 0.317727980
0.859968760 0.542856830 0.439739960
0.103839790 0.537852500 0.305099250
0.847667850 0.459048010 0.066536820
0.845903910 0.230016460 0.442227510
0.099450420 0.458696900 0.192433230
0.095654260 0.229224660 0.313634140
0.349790090 0.659547540 0.518055290
0.850139160 0.308248450 0.565144430
0.849458130 0.384673590 0.938931810
0.099843220 0.309611560 0.694686570
0.100594360 0.388264750 0.813141610
0.852458820 0.537562040 0.951026750
0.103624570 0.543149340 0.820720620
0.851206230 0.464391730 0.560155140
0.845956780 0.229310360 0.942557230
0.101273750 0.466664470 0.690327610
0.096149730 0.230508810 0.814927740
0.349596780 0.308007400 0.062633390
0.350113160 0.385068880 0.443513340
0.599631240 0.308200210 0.192450990
0.600687610 0.384094600 0.318182440
0.352137370 0.541183470 0.435193230
0.607182740 0.541864910 0.311722990
0.353898970 0.458921740 0.068956590
0.345511560 0.229689480 0.442074020
0.602527500 0.461065890 0.199251610
0.595795300 0.229760740 0.313870830
0.349101750 0.307971850 0.564773200
0.351160660 0.384883600 0.939734340
0.599452260 0.308750230 0.693559200
0.600167860 0.386864230 0.812212940
0.353946480 0.537135570 0.953488520
0.600979580 0.541689130 0.818742840
0.351598830 0.464117160 0.560303940
0.346206230 0.229302930 0.942688400
0.601467590 0.465004270 0.690804580
0.595992590 0.230012900 0.814602100
0.589828960 0.662748630 0.744337740
0.336470670 0.592436670 0.523069970
0.113094650 0.589474630 0.208420790
0.334862320 0.178123870 0.540313690
0.084566890 0.177486910 0.215914840
0.363916610 0.589446860 0.046759240
0.109366780 0.604377110 0.781241900
0.334853710 0.177809810 0.041058060
0.084966050 0.179991520 0.713834910
0.874436520 0.591004610 0.539801460
0.616672670 0.591466650 0.210004510
0.834604790 0.178563950 0.540740710
0.585028700 0.178116480 0.215879430
0.861465510 0.590099060 0.043864300
0.595941470 0.597141370 0.743824310
0.834867070 0.177807280 0.040893730
0.584754940 0.179223800 0.714277330
0.012871120 0.594372820 0.149003810
0.933751600 0.175327890 0.600987110
0.183573770 0.173926010 0.155796210
0.263574160 0.594151830 0.106837770
0.109017000 0.626196130 0.703478530
0.933877560 0.174118990 0.100990260
0.184545240 0.176087620 0.654130680
0.951599360 0.622058860 0.532831150
0.515039440 0.595599230 0.151397670
0.433882870 0.174726450 0.600564520
0.684004490 0.174469080 0.155751980
0.762858560 0.594561060 0.105625040
0.433850870 0.174286890 0.101208970
0.684100580 0.175652570 0.654265160
0.440003470 0.752354510 0.650738350
0.443926190 0.688871610 0.645362200
0.786560170 0.680476910 0.720261070
0.264945840 0.682220490 0.392383750
0.544332840 0.679607340 0.882650110
0.140766830 0.662494450 0.586204990
0.436286500 0.791081770 0.660536890
0.553950470 0.658663300 0.453826610
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)
0.84956091 0.30799123 0.06252628
0.85020400 0.38531561 0.44432092
0.09951122 0.30766480 0.19250126
0.09961341 0.38362047 0.31772798
0.85996876 0.54285683 0.43973996
0.10383979 0.53785250 0.30509925
0.84766785 0.45904801 0.06653682
0.84590391 0.23001646 0.44222751
0.09945042 0.45869690 0.19243323
0.09565426 0.22922466 0.31363414
0.34979009 0.65954754 0.51805529
0.85013916 0.30824845 0.56514443
0.84945813 0.38467359 0.93893181
0.09984322 0.30961156 0.69468657
0.10059436 0.38826475 0.81314161
0.85245882 0.53756204 0.95102675
0.10362457 0.54314934 0.82072062
0.85120623 0.46439173 0.56015514
0.84595678 0.22931036 0.94255723
0.10127375 0.46666447 0.69032761
0.09614973 0.23050881 0.81492774
0.34959678 0.30800740 0.06263339
0.35011316 0.38506888 0.44351334
0.59963124 0.30820021 0.19245099
0.60068761 0.38409460 0.31818244
0.35213737 0.54118347 0.43519323
0.60718274 0.54186491 0.31172299
0.35389897 0.45892174 0.06895659
0.34551156 0.22968948 0.44207402
0.60252750 0.46106589 0.19925161
0.59579530 0.22976074 0.31387083
0.34910175 0.30797185 0.56477320
0.35116066 0.38488360 0.93973434
0.59945226 0.30875023 0.69355920
0.60016786 0.38686423 0.81221294
0.35394648 0.53713557 0.95348852
0.60097958 0.54168913 0.81874284
0.35159883 0.46411716 0.56030394
0.34620623 0.22930293 0.94268840
0.60146759 0.46500427 0.69080458
0.59599259 0.23001290 0.81460210
0.58982896 0.66274863 0.74433774
0.33647067 0.59243667 0.52306997
0.11309465 0.58947463 0.20842079
0.33486232 0.17812387 0.54031369
0.08456689 0.17748691 0.21591484
0.36391661 0.58944686 0.04675924
0.10936678 0.60437711 0.78124190
0.33485371 0.17780981 0.04105806
0.08496605 0.17999152 0.71383491
0.87443652 0.59100461 0.53980146
0.61667267 0.59146665 0.21000451
0.83460479 0.17856395 0.54074071
0.58502870 0.17811648 0.21587943
0.86146551 0.59009906 0.04386430
0.59594147 0.59714137 0.74382431
0.83486707 0.17780728 0.04089373
0.58475494 0.17922380 0.71427733
0.01287112 0.59437282 0.14900381
0.93375160 0.17532789 0.60098711
0.18357377 0.17392601 0.15579621
0.26357416 0.59415183 0.10683777
0.10901700 0.62619613 0.70347853
0.93387756 0.17411899 0.10099026
0.18454524 0.17608762 0.65413068
0.95159936 0.62205886 0.53283115
0.51503944 0.59559923 0.15139767
0.43388287 0.17472645 0.60056452
0.68400449 0.17446908 0.15575198
0.76285856 0.59456106 0.10562504
0.43385087 0.17428689 0.10120897
0.68410058 0.17565257 0.65426516
0.44000347 0.75235451 0.65073835
0.44392619 0.68887161 0.64536220
0.78656017 0.68047691 0.72026107
0.26494584 0.68222049 0.39238375
0.54433284 0.67960734 0.88265011
0.14076683 0.66249445 0.58620499
0.43628650 0.79108177 0.66053689
0.55395047 0.65866330 0.45382661
position of ions in cartesian coordinates (Angst):
6.51027021 7.80024749 0.67761355
6.51519827 9.75858020 4.81522133
0.76256443 7.79198026 2.08618620
0.76334752 9.71564875 3.44330073
6.59002660 13.74850065 4.76557628
0.79573469 13.62175999 3.30643990
6.49576350 11.62594171 0.72107682
6.48224625 5.82544287 4.79253451
0.76209851 11.61704943 2.08544895
0.73300816 5.80538958 3.39893472
2.68047644 16.70383291 5.61429987
6.51470140 7.80676189 6.12461713
6.50948260 9.74232028 10.17544815
0.76510858 7.84128429 7.52849898
0.77086464 9.83327071 8.81222704
6.53247718 13.61440374 10.30652416
0.79408544 13.75590881 8.89436275
6.52287846 11.76127783 6.07054689
6.48265140 5.80756004 10.21473777
0.77607087 11.81883770 7.48125979
0.73680500 5.83791222 8.83158380
2.67899508 7.80065701 0.67877433
2.68295216 9.75233147 4.80646938
4.59503416 7.80554016 2.08564142
4.60312922 9.72765666 3.44822583
2.69846388 13.70612080 4.71630218
4.65290205 13.72337908 3.37822309
2.71196320 11.62274377 0.74730049
2.64768964 5.81716171 4.79087109
4.61722849 11.67704694 2.15934150
4.56563896 5.81896645 3.40149979
2.67520162 7.79975667 6.12059401
2.69097925 9.74763903 10.18414537
4.59366261 7.81947008 7.51628138
4.59914633 9.79780086 8.80216281
2.71232727 13.60360287 10.33320300
4.60536662 13.71892724 8.87292903
2.69433699 11.75432402 6.07215948
2.65301296 5.80737187 10.21615929
4.60910629 11.77679114 7.48642884
4.56715082 5.82535271 8.82805475
4.51991830 16.78490435 8.06658162
2.57840839 15.00416959 5.66864526
0.86665561 14.92915237 2.25871029
2.56608344 4.51120076 5.85551994
0.64804453 4.49506898 2.33992526
2.78872937 14.92844907 0.50674204
0.83808857 15.30657556 8.46652159
2.56601747 4.50324681 0.44495687
0.65110334 4.55850123 7.73601452
6.70089450 14.96790095 5.84996877
4.72562434 14.97960267 2.27587348
6.39565997 4.52234631 5.86014767
4.48313343 4.51101360 2.33954151
6.60149635 14.94496681 0.47536882
4.56675908 15.12332176 8.06101744
6.39766984 4.50318273 0.44317598
4.48103558 4.53905780 7.74080914
0.09863268 15.05320491 1.61479303
7.15543189 4.44038921 6.51305357
1.40674416 4.40488491 1.68840403
2.01979515 15.04760808 1.15782869
0.83540817 15.85916843 7.62377973
7.15639713 4.40977236 1.09445771
1.41418863 4.45963028 7.08898425
7.29220106 15.75438710 5.77442971
3.94679873 15.08426522 1.64073591
3.32488782 4.42515702 6.50847385
5.24159481 4.41863881 1.68792470
5.84586143 15.05797232 1.14468602
3.32464260 4.41402463 1.09682792
5.24233115 4.44861212 7.09044165
3.37179059 19.05428079 7.05222069
3.40185079 17.44650017 6.99395796
6.02748924 17.23389432 7.80565648
2.03030647 17.27805257 4.25236472
4.17127699 17.21187141 9.56550873
1.07871029 16.77846694 6.35285589
3.34330708 20.03509512 7.15841002
4.24497785 16.68143847 4.91823697
--------------------------------------------------------------------------------------------------------
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 810216. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9201. kBytes
fftplans : 75476. kBytes
grid : 187729. kBytes
one-center: 245. kBytes
wavefun : 507565. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 25 NGY = 83 NGZ = 35
(NGX = 80 NGY =252 NGZ =108)
gives a total of 72625 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 326.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2356
Maximum index for augmentation-charges 4214 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) : 0.2097173E+04 (-0.1161164E+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 = 24149.32646394
-Hartree energ DENC = -38323.39511545
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.27497645
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00070510
eigenvalues EBANDS = -539.12132586
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2097.17305707 eV
energy without entropy = 2097.17235198 energy(sigma->0) = 2097.17282204
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) :-0.2239993E+04 (-0.2150155E+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 = 24149.32646394
-Hartree energ DENC = -38323.39511545
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.27497645
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01590901
eigenvalues EBANDS = -2779.12956799
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.81998114 eV
energy without entropy = -142.83589015 energy(sigma->0) = -142.82528414
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) :-0.3236374E+03 (-0.3202907E+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 = 24149.32646394
-Hartree energ DENC = -38323.39511545
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.27497645
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01484152
eigenvalues EBANDS = -3102.73617490
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -466.45733858 eV
energy without entropy = -466.44249706 energy(sigma->0) = -466.45239141
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.1275842E+02 (-0.1270993E+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 = 24149.32646394
-Hartree energ DENC = -38323.39511545
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.27497645
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01588602
eigenvalues EBANDS = -3115.49354554
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -479.21575372 eV
energy without entropy = -479.19986770 energy(sigma->0) = -479.21045838
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.4593915E+00 (-0.4591473E+00)
number of electron 325.9999810 magnetization
augmentation part 12.2066836 magnetization
Broyden mixing:
rms(total) = 0.42752E+01 rms(broyden)= 0.42719E+01
rms(prec ) = 0.44584E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24149.32646394
-Hartree energ DENC = -38323.39511545
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.27497645
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01591597
eigenvalues EBANDS = -3115.95290706
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -479.67514520 eV
energy without entropy = -479.65922923 energy(sigma->0) = -479.66983988
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) : 0.3253108E+02 (-0.1428115E+02)
number of electron 325.9999844 magnetization
augmentation part 9.4459978 magnetization
Broyden mixing:
rms(total) = 0.27132E+01 rms(broyden)= 0.27113E+01
rms(prec ) = 0.27739E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9090
0.9090
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24149.32646394
-Hartree energ DENC = -38728.84681036
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.51018496
PAW double counting = 19911.33589026 -19242.35989755
entropy T*S EENTRO = 0.01002525
eigenvalues EBANDS = -2698.00179119
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.14406047 eV
energy without entropy = -447.15408572 energy(sigma->0) = -447.14740222
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.1894358E+01 (-0.7430862E+01)
number of electron 325.9999854 magnetization
augmentation part 9.1072258 magnetization
Broyden mixing:
rms(total) = 0.13647E+01 rms(broyden)= 0.13629E+01
rms(prec ) = 0.14316E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9955
1.1977 0.7933
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24149.32646394
-Hartree energ DENC = -38783.71248814
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.51554982
PAW double counting = 26911.65113234 -26242.70333411
entropy T*S EENTRO = -0.01457005
eigenvalues EBANDS = -2648.98304651
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -449.03841850 eV
energy without entropy = -449.02384845 energy(sigma->0) = -449.03356182
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2448
total energy-change (2. order) : 0.2780206E+01 (-0.8073637E+00)
number of electron 325.9999849 magnetization
augmentation part 9.0830883 magnetization
Broyden mixing:
rms(total) = 0.86798E+00 rms(broyden)= 0.86620E+00
rms(prec ) = 0.92238E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0504
1.4565 1.1596 0.5351
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24149.32646394
-Hartree energ DENC = -38791.84216177
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.07669172
PAW double counting = 30854.52516347 -30185.16885344
entropy T*S EENTRO = -0.02253176
eigenvalues EBANDS = -2641.03485843
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.25821206 eV
energy without entropy = -446.23568029 energy(sigma->0) = -446.25070147
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.5631539E+00 (-0.1533304E+01)
number of electron 325.9999849 magnetization
augmentation part 9.4143422 magnetization
Broyden mixing:
rms(total) = 0.49017E+00 rms(broyden)= 0.48715E+00
rms(prec ) = 0.56770E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1438
2.1918 0.9658 0.9658 0.4518
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24149.32646394
-Hartree energ DENC = -38811.12819401
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.74672762
PAW double counting = 33184.59771962 -32515.11881078
entropy T*S EENTRO = -0.00674759
eigenvalues EBANDS = -2624.12039896
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.82136594 eV
energy without entropy = -446.81461835 energy(sigma->0) = -446.81911674
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2120
total energy-change (2. order) : 0.8358589E+00 (-0.6488898E-01)
number of electron 325.9999847 magnetization
augmentation part 9.2031288 magnetization
Broyden mixing:
rms(total) = 0.31412E+00 rms(broyden)= 0.31174E+00
rms(prec ) = 0.34520E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1331
2.2630 1.0734 1.0734 0.8487 0.4071
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24149.32646394
-Hartree energ DENC = -38838.10310758
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.54271655
PAW double counting = 34995.77341042 -34326.55142893
entropy T*S EENTRO = -0.05283373
eigenvalues EBANDS = -2598.80260196
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.98550707 eV
energy without entropy = -445.93267335 energy(sigma->0) = -445.96789583
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.9809995E-01 (-0.2134082E+00)
number of electron 325.9999851 magnetization
augmentation part 9.3219308 magnetization
Broyden mixing:
rms(total) = 0.39151E+00 rms(broyden)= 0.38916E+00
rms(prec ) = 0.45754E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0988
2.2968 1.5063 0.9484 0.9484 0.5443 0.3484
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24149.32646394
-Hartree energ DENC = -38843.02130688
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.96495506
PAW double counting = 35051.48851635 -34382.20707342
entropy T*S EENTRO = 0.00516140
eigenvalues EBANDS = -2594.52219769
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.08360703 eV
energy without entropy = -446.08876843 energy(sigma->0) = -446.08532749
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) : 0.7099155E-01 (-0.2158692E+00)
number of electron 325.9999848 magnetization
augmentation part 9.1261086 magnetization
Broyden mixing:
rms(total) = 0.33475E+00 rms(broyden)= 0.33152E+00
rms(prec ) = 0.37808E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1889
2.3185 2.3185 0.9563 0.9563 0.9513 0.5105 0.3113
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24149.32646394
-Hartree energ DENC = -38841.55846713
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.15337069
PAW double counting = 35038.41181623 -34369.08963224
entropy T*S EENTRO = -0.04473329
eigenvalues EBANDS = -2596.09330790
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.01261548 eV
energy without entropy = -445.96788220 energy(sigma->0) = -445.99770439
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2264
total energy-change (2. order) :-0.4197598E-01 (-0.1925200E+00)
number of electron 325.9999851 magnetization
augmentation part 9.3316047 magnetization
Broyden mixing:
rms(total) = 0.37982E+00 rms(broyden)= 0.37736E+00
rms(prec ) = 0.43872E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1267
2.3781 2.3781 0.9600 0.9600 0.9321 0.6499 0.4660 0.2891
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24149.32646394
-Hartree energ DENC = -38839.54704154
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.89960665
PAW double counting = 34723.92432368 -34054.45047097
entropy T*S EENTRO = -0.00917421
eigenvalues EBANDS = -2598.08017322
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.05459146 eV
energy without entropy = -446.04541726 energy(sigma->0) = -446.05153340
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.1064018E+00 (-0.2660013E-01)
number of electron 325.9999849 magnetization
augmentation part 9.2459199 magnetization
Broyden mixing:
rms(total) = 0.51669E-01 rms(broyden)= 0.48421E-01
rms(prec ) = 0.57605E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1184
2.4611 2.4611 1.0791 0.9803 0.9803 0.6675 0.6675 0.4774 0.2912
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24149.32646394
-Hartree energ DENC = -38838.67777447
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.99838141
PAW double counting = 34725.95731316 -34056.48221125
entropy T*S EENTRO = -0.07472095
eigenvalues EBANDS = -2598.87751569
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.94818964 eV
energy without entropy = -445.87346869 energy(sigma->0) = -445.92328266
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) :-0.8031373E-02 (-0.2798257E-02)
number of electron 325.9999849 magnetization
augmentation part 9.2309324 magnetization
Broyden mixing:
rms(total) = 0.31945E-01 rms(broyden)= 0.30919E-01
rms(prec ) = 0.35410E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1085
2.5783 2.5783 1.1668 0.8830 0.8830 0.7950 0.7950 0.6358 0.4792 0.2911
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24149.32646394
-Hartree energ DENC = -38838.74306499
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.03082048
PAW double counting = 34716.15546038 -34046.67239812
entropy T*S EENTRO = -0.07897742
eigenvalues EBANDS = -2598.85639949
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.95622101 eV
energy without entropy = -445.87724359 energy(sigma->0) = -445.92989521
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.1850892E-02 (-0.3930753E-03)
number of electron 325.9999849 magnetization
augmentation part 9.2365048 magnetization
Broyden mixing:
rms(total) = 0.10574E-01 rms(broyden)= 0.10555E-01
rms(prec ) = 0.14581E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1268
2.8283 2.3066 1.6664 0.9843 0.9843 0.8883 0.6885 0.6885 0.5970 0.4716
0.2909
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24149.32646394
-Hartree energ DENC = -38838.75589852
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.06150595
PAW double counting = 34676.75249950 -34007.25908762
entropy T*S EENTRO = -0.07831738
eigenvalues EBANDS = -2598.88711198
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.95807190 eV
energy without entropy = -445.87975452 energy(sigma->0) = -445.93196611
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) :-0.2089538E-02 (-0.1737551E-03)
number of electron 325.9999849 magnetization
augmentation part 9.2273268 magnetization
Broyden mixing:
rms(total) = 0.19590E-01 rms(broyden)= 0.19510E-01
rms(prec ) = 0.23145E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1496
2.9881 2.2231 2.2231 0.9243 0.9243 0.7956 0.7956 0.7807 0.7807 0.5889
0.4800 0.2910
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24149.32646394
-Hartree energ DENC = -38838.97538186
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.10831764
PAW double counting = 34676.74455965 -34007.25906553
entropy T*S EENTRO = -0.07885430
eigenvalues EBANDS = -2598.70807520
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.96016144 eV
energy without entropy = -445.88130714 energy(sigma->0) = -445.93387667
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.2462188E-02 (-0.1832642E-03)
number of electron 325.9999849 magnetization
augmentation part 9.2373380 magnetization
Broyden mixing:
rms(total) = 0.23440E-01 rms(broyden)= 0.23272E-01
rms(prec ) = 0.27681E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1894
3.2471 2.3814 1.9763 1.3399 0.9324 0.9324 0.8917 0.8917 0.7246 0.7246
0.6506 0.4787 0.2910
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24149.32646394
-Hartree energ DENC = -38838.83749034
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.10810529
PAW double counting = 34664.12202741 -33994.63966442
entropy T*S EENTRO = -0.07859020
eigenvalues EBANDS = -2598.84534953
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.96262363 eV
energy without entropy = -445.88403343 energy(sigma->0) = -445.93642690
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2216
total energy-change (2. order) :-0.2384146E-02 (-0.2315527E-03)
number of electron 325.9999849 magnetization
augmentation part 9.2260821 magnetization
Broyden mixing:
rms(total) = 0.27866E-01 rms(broyden)= 0.27662E-01
rms(prec ) = 0.31833E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2100
3.2550 2.4280 2.4280 1.4916 1.0135 1.0135 0.9019 0.9019 0.7505 0.7505
0.6161 0.6161 0.4825 0.2911
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24149.32646394
-Hartree energ DENC = -38838.13827297
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.09380745
PAW double counting = 34650.97844966 -33981.49214621
entropy T*S EENTRO = -0.07841682
eigenvalues EBANDS = -2599.53676703
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.96500778 eV
energy without entropy = -445.88659095 energy(sigma->0) = -445.93886883
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.1362701E-02 (-0.6644121E-04)
number of electron 325.9999849 magnetization
augmentation part 9.2318791 magnetization
Broyden mixing:
rms(total) = 0.96661E-02 rms(broyden)= 0.96335E-02
rms(prec ) = 0.10991E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2569
3.6776 2.6131 2.2207 2.0765 0.9617 0.9617 1.0390 1.0390 0.7521 0.7521
0.2911 0.6904 0.6904 0.4809 0.6072
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24149.32646394
-Hartree energ DENC = -38838.00509538
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.09296534
PAW double counting = 34657.50205368 -33988.01589587
entropy T*S EENTRO = -0.07824459
eigenvalues EBANDS = -2599.67049182
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.96637048 eV
energy without entropy = -445.88812589 energy(sigma->0) = -445.94028895
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) :-0.1186305E-02 (-0.5428827E-04)
number of electron 325.9999849 magnetization
augmentation part 9.2343944 magnetization
Broyden mixing:
rms(total) = 0.40625E-02 rms(broyden)= 0.39550E-02
rms(prec ) = 0.45329E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2894
4.4051 2.8233 2.3653 1.6749 1.1041 1.1041 1.0073 1.0073 0.7766 0.7766
0.2911 0.7888 0.7888 0.4812 0.6183 0.6183
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24149.32646394
-Hartree energ DENC = -38837.92208189
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.09590606
PAW double counting = 34657.54393952 -33988.05700647
entropy T*S EENTRO = -0.07836053
eigenvalues EBANDS = -2599.75829162
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.96755678 eV
energy without entropy = -445.88919626 energy(sigma->0) = -445.94143661
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.6088573E-03 (-0.1918518E-04)
number of electron 325.9999849 magnetization
augmentation part 9.2351928 magnetization
Broyden mixing:
rms(total) = 0.11018E-01 rms(broyden)= 0.10991E-01
rms(prec ) = 0.12609E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3039
4.9288 2.8518 2.3979 1.6347 1.1478 1.1478 0.9503 0.9503 0.9012 0.9012
0.7824 0.7824 0.2911 0.6997 0.6997 0.4812 0.6177
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24149.32646394
-Hartree energ DENC = -38837.92901687
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.09921507
PAW double counting = 34660.74757276 -33991.26319432
entropy T*S EENTRO = -0.07849587
eigenvalues EBANDS = -2599.75258456
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.96816564 eV
energy without entropy = -445.88966977 energy(sigma->0) = -445.94200035
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1600
total energy-change (2. order) :-0.1825853E-03 (-0.9287028E-05)
number of electron 325.9999849 magnetization
augmentation part 9.2331462 magnetization
Broyden mixing:
rms(total) = 0.19605E-02 rms(broyden)= 0.18763E-02
rms(prec ) = 0.20956E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3687
5.7514 2.8948 2.1484 1.8248 1.8248 1.0694 1.0694 0.9239 0.9239 0.9302
0.9302 0.7932 0.7932 0.2911 0.4813 0.6918 0.6918 0.6030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24149.32646394
-Hartree energ DENC = -38837.82095121
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.09667575
PAW double counting = 34661.24694271 -33991.76164103
entropy T*S EENTRO = -0.07859013
eigenvalues EBANDS = -2599.85912246
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.96834823 eV
energy without entropy = -445.88975810 energy(sigma->0) = -445.94215152
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) :-0.2493621E-03 (-0.4689858E-05)
number of electron 325.9999849 magnetization
augmentation part 9.2342341 magnetization
Broyden mixing:
rms(total) = 0.41783E-02 rms(broyden)= 0.41763E-02
rms(prec ) = 0.48457E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4310
6.4808 3.1199 2.5013 1.9669 1.8258 1.0792 1.0792 0.9469 0.9469 0.9641
0.9431 0.9431 0.7958 0.7958 0.2911 0.4813 0.7107 0.7107 0.6065
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24149.32646394
-Hartree energ DENC = -38837.76690659
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.09392888
PAW double counting = 34660.60410118 -33991.11868946
entropy T*S EENTRO = -0.07858078
eigenvalues EBANDS = -2599.91078897
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.96859759 eV
energy without entropy = -445.89001681 energy(sigma->0) = -445.94240399
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1344
total energy-change (2. order) :-0.1793686E-03 (-0.5103827E-05)
number of electron 325.9999849 magnetization
augmentation part 9.2319195 magnetization
Broyden mixing:
rms(total) = 0.41271E-02 rms(broyden)= 0.40828E-02
rms(prec ) = 0.47395E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4459
7.0999 3.1019 2.4980 2.4980 1.3730 1.3730 1.1035 1.1035 0.2911 0.9506
0.9506 0.7979 0.7979 0.8692 0.8692 0.4813 0.7357 0.7357 0.6876 0.6013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24149.32646394
-Hartree energ DENC = -38837.75906283
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.09690474
PAW double counting = 34663.29177850 -33993.80720375
entropy T*S EENTRO = -0.07856534
eigenvalues EBANDS = -2599.92096643
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.96877696 eV
energy without entropy = -445.89021162 energy(sigma->0) = -445.94258851
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1096
total energy-change (2. order) :-0.3692566E-04 (-0.9498791E-06)
number of electron 325.9999849 magnetization
augmentation part 9.2327617 magnetization
Broyden mixing:
rms(total) = 0.97522E-03 rms(broyden)= 0.96676E-03
rms(prec ) = 0.11229E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4315
7.1500 3.1907 2.5230 2.5230 1.1594 1.1594 1.2978 1.2978 0.9943 0.9943
0.2911 0.8255 0.8255 0.7927 0.7927 0.8770 0.8770 0.4813 0.7048 0.7048
0.5986
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24149.32646394
-Hartree energ DENC = -38837.74609232
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.09586244
PAW double counting = 34662.41467308 -33992.92963616
entropy T*S EENTRO = -0.07855151
eigenvalues EBANDS = -2599.93340757
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.96881388 eV
energy without entropy = -445.89026237 energy(sigma->0) = -445.94263005
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 960
total energy-change (2. order) :-0.2784735E-04 (-0.2475106E-06)
number of electron 325.9999849 magnetization
augmentation part 9.2330609 magnetization
Broyden mixing:
rms(total) = 0.20644E-03 rms(broyden)= 0.17934E-03
rms(prec ) = 0.21748E-03
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5077
7.5883 3.1425 3.1425 2.4258 1.9100 1.4687 1.4687 1.1379 1.1379 0.9974
0.9974 0.2911 0.8141 0.8141 0.8131 0.8131 0.8895 0.8895 0.4813 0.6749
0.6749 0.5963
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24149.32646394
-Hartree energ DENC = -38837.74560482
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.09596698
PAW double counting = 34662.53346862 -33993.04845942
entropy T*S EENTRO = -0.07856239
eigenvalues EBANDS = -2599.93398885
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.96884173 eV
energy without entropy = -445.89027934 energy(sigma->0) = -445.94265427
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1072
total energy-change (2. order) :-0.4082638E-04 (-0.2348994E-06)
number of electron 325.9999849 magnetization
augmentation part 9.2330376 magnetization
Broyden mixing:
rms(total) = 0.19661E-03 rms(broyden)= 0.19526E-03
rms(prec ) = 0.21818E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5122
7.6854 3.8729 3.0263 2.2993 2.2993 1.1419 1.1419 1.2742 1.2742 0.9779
0.9779 0.2911 0.9909 0.9909 0.8081 0.8081 0.8203 0.8203 0.8494 0.4813
0.6760 0.6760 0.5965
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24149.32646394
-Hartree energ DENC = -38837.73732699
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.09626357
PAW double counting = 34662.19944178 -33992.71468361
entropy T*S EENTRO = -0.07857151
eigenvalues EBANDS = -2599.94234395
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.96888256 eV
energy without entropy = -445.89031105 energy(sigma->0) = -445.94269205
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.7974068E-05 (-0.4318687E-07)
number of electron 325.9999849 magnetization
augmentation part 9.2330376 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24149.32646394
-Hartree energ DENC = -38837.73109299
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.09605785
PAW double counting = 34662.29604540 -33992.81124291
entropy T*S EENTRO = -0.07856415
eigenvalues EBANDS = -2599.94843188
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.96889053 eV
energy without entropy = -445.89032638 energy(sigma->0) = -445.94270248
--------------------------------------------------------------------------------------------------------
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 -89.9315 2 -89.9377 3 -89.9256 4 -89.9168 5 -90.0711
6 -90.0810 7 -89.8090 8 -90.2777 9 -89.8013 10 -90.2697
11 -89.7834 12 -89.8996 13 -89.9367 14 -89.9277 15 -90.0226
16 -90.2355 17 -90.1966 18 -89.9148 19 -90.2613 20 -89.9784
21 -90.2767 22 -89.9315 23 -89.9442 24 -89.9311 25 -89.9074
26 -89.9826 27 -90.1449 28 -89.8097 29 -90.2794 30 -89.8320
31 -90.2727 32 -89.9005 33 -89.9454 34 -89.9109 35 -89.9843
36 -90.2134 37 -90.3204 38 -89.9152 39 -90.2625 40 -89.9740
41 -90.2737 42 -90.0337 43 -76.0583 44 -76.8476 45 -77.0485
46 -77.0492 47 -76.8095 48 -76.2800 49 -77.0511 50 -77.0578
51 -76.3785 52 -76.8240 53 -77.0425 54 -77.0494 55 -76.8450
56 -76.5740 57 -77.0513 58 -77.0467 59 -40.0421 60 -40.3569
61 -40.3854 62 -39.9298 63 -39.3596 64 -40.3821 65 -40.3599
66 -39.9423 67 -39.9961 68 -40.3670 69 -40.3824 70 -39.9420
71 -40.3843 72 -40.3532 73 -37.3505 74 -67.9126 75 -80.2321
76 -79.5254 77 -80.2489 78 -79.7630 79 -77.7166 80 -79.0984
E-fermi : -0.9572 XC(G=0): -5.5293 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.6799 2.00000
2 -24.1704 2.00000
3 -24.1165 2.00000
4 -23.4269 2.00000
5 -22.8814 2.00000
6 -21.9339 2.00000
7 -21.7884 2.00000
8 -21.7450 2.00000
9 -21.6722 2.00000
10 -21.2592 2.00000
11 -21.2580 2.00000
12 -21.2563 2.00000
13 -21.2520 2.00000
14 -21.0891 2.00000
15 -21.0508 2.00000
16 -20.8205 2.00000
17 -20.7604 2.00000
18 -20.6371 2.00000
19 -20.5758 2.00000
20 -20.4951 2.00000
21 -20.3703 2.00000
22 -20.0568 2.00000
23 -14.8895 2.00000
24 -12.4396 2.00000
25 -11.7458 2.00000
26 -11.4357 2.00000
27 -11.3672 2.00000
28 -11.0051 2.00000
29 -10.9472 2.00000
30 -10.8146 2.00000
31 -10.6351 2.00000
32 -10.4856 2.00000
33 -10.4772 2.00000
34 -10.3674 2.00000
35 -10.3548 2.00000
36 -10.2373 2.00000
37 -10.1776 2.00000
38 -10.1329 2.00000
39 -10.1168 2.00000
40 -10.0677 2.00000
41 -9.7428 2.00000
42 -9.7215 2.00000
43 -9.6924 2.00000
44 -9.6335 2.00000
45 -9.5575 2.00000
46 -9.3712 2.00000
47 -9.2760 2.00000
48 -9.2384 2.00000
49 -9.1106 2.00000
50 -8.9054 2.00000
51 -8.8921 2.00000
52 -8.7447 2.00000
53 -8.6990 2.00000
54 -8.5425 2.00000
55 -8.3521 2.00000
56 -8.1535 2.00000
57 -7.9275 2.00000
58 -7.8948 2.00000
59 -7.8177 2.00000
60 -7.7780 2.00000
61 -7.7186 2.00000
62 -7.6370 2.00000
63 -7.4985 2.00000
64 -7.3085 2.00000
65 -7.1872 2.00000
66 -7.0787 2.00000
67 -7.0319 2.00000
68 -6.9877 2.00000
69 -6.9234 2.00000
70 -6.9186 2.00000
71 -6.8275 2.00000
72 -6.6957 2.00000
73 -6.5904 2.00000
74 -6.5364 2.00000
75 -6.3654 2.00000
76 -6.3344 2.00000
77 -6.2865 2.00000
78 -6.2679 2.00000
79 -6.1334 2.00000
80 -5.9239 2.00000
81 -5.9042 2.00000
82 -5.8823 2.00000
83 -5.7937 2.00000
84 -5.7739 2.00000
85 -5.6529 2.00000
86 -5.5899 2.00000
87 -5.5577 2.00000
88 -5.5148 2.00000
89 -5.4842 2.00000
90 -5.1963 2.00000
91 -5.1412 2.00000
92 -5.0989 2.00000
93 -5.0812 2.00000
94 -5.0707 2.00000
95 -5.0617 2.00000
96 -4.9980 2.00000
97 -4.9421 2.00000
98 -4.8528 2.00000
99 -4.8265 2.00000
100 -4.8031 2.00000
101 -4.7814 2.00000
102 -4.7376 2.00000
103 -4.7208 2.00000
104 -4.6783 2.00000
105 -4.6712 2.00000
106 -4.6226 2.00000
107 -4.5826 2.00000
108 -4.5289 2.00000
109 -4.5008 2.00000
110 -4.4854 2.00000
111 -4.4440 2.00000
112 -4.3092 2.00000
113 -4.2892 2.00000
114 -4.2185 2.00000
115 -4.1989 2.00000
116 -4.1837 2.00000
117 -4.1402 2.00000
118 -4.1265 2.00000
119 -4.0750 2.00000
120 -4.0063 2.00000
121 -3.9683 2.00000
122 -3.8937 2.00000
123 -3.8331 2.00000
124 -3.7962 2.00000
125 -3.7330 2.00000
126 -3.7017 2.00000
127 -3.6161 2.00000
128 -3.6051 2.00000
129 -3.5661 2.00000
130 -3.5600 2.00000
131 -3.5399 2.00000
132 -3.4736 2.00000
133 -3.4069 2.00000
134 -3.2928 2.00000
135 -3.2314 2.00000
136 -3.2254 2.00000
137 -2.9627 2.00000
138 -2.6833 2.00000
139 -2.6758 2.00000
140 -2.6119 2.00000
141 -2.5057 2.00000
142 -2.4300 2.00000
143 -2.4134 2.00000
144 -2.3752 2.00000
145 -2.3692 2.00000
146 -2.3206 2.00000
147 -2.3006 2.00000
148 -2.2895 2.00000
149 -2.2620 2.00000
150 -2.1543 2.00000
151 -2.0796 2.00000
152 -2.0427 2.00000
153 -2.0282 2.00000
154 -1.9567 2.00000
155 -1.9189 2.00000
156 -1.9093 2.00000
157 -1.8472 2.00000
158 -1.7422 2.00000
159 -1.6546 2.00001
160 -1.5207 2.00050
161 -1.0936 1.90692
162 -0.9973 1.33263
163 -0.9801 1.19279
164 -0.6584 -0.05586
165 0.2294 -0.00000
166 0.5569 -0.00000
167 0.5635 -0.00000
168 0.6225 -0.00000
169 0.6236 -0.00000
170 0.6317 -0.00000
171 0.8108 -0.00000
172 0.8434 -0.00000
173 0.8908 -0.00000
174 0.9056 -0.00000
175 0.9984 -0.00000
176 1.0977 -0.00000
177 1.1499 -0.00000
178 1.2858 -0.00000
179 1.5314 -0.00000
180 1.5405 -0.00000
181 1.6355 -0.00000
182 1.6516 -0.00000
183 1.9825 -0.00000
184 1.9957 -0.00000
185 2.0533 -0.00000
186 2.1381 -0.00000
187 2.1926 -0.00000
188 2.2332 -0.00000
189 2.3194 -0.00000
190 2.3550 -0.00000
191 2.3856 -0.00000
192 2.4031 -0.00000
193 2.4581 -0.00000
194 2.4926 -0.00000
195 2.5484 -0.00000
196 2.7100 -0.00000
197 2.7262 -0.00000
198 2.7747 -0.00000
199 2.9202 -0.00000
200 2.9976 -0.00000
201 3.0945 -0.00000
202 3.1042 -0.00000
203 3.1125 -0.00000
204 3.1470 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.6789 2.00000
2 -24.1692 2.00000
3 -24.1167 2.00000
4 -23.4273 2.00000
5 -22.8801 2.00000
6 -21.9330 2.00000
7 -21.6324 2.00000
8 -21.6294 2.00000
9 -21.5988 2.00000
10 -21.5964 2.00000
11 -21.5047 2.00000
12 -21.4850 2.00000
13 -20.9410 2.00000
14 -20.9383 2.00000
15 -20.9020 2.00000
16 -20.8986 2.00000
17 -20.6693 2.00000
18 -20.6563 2.00000
19 -20.6332 2.00000
20 -20.5635 2.00000
21 -20.3752 2.00000
22 -20.0568 2.00000
23 -14.8884 2.00000
24 -11.9121 2.00000
25 -11.9031 2.00000
26 -11.2683 2.00000
27 -11.2538 2.00000
28 -11.0262 2.00000
29 -11.0166 2.00000
30 -10.9050 2.00000
31 -10.8961 2.00000
32 -10.7231 2.00000
33 -10.7029 2.00000
34 -10.5900 2.00000
35 -10.5562 2.00000
36 -10.3771 2.00000
37 -10.3695 2.00000
38 -10.3387 2.00000
39 -10.3278 2.00000
40 -9.7826 2.00000
41 -9.7561 2.00000
42 -9.6516 2.00000
43 -9.6365 2.00000
44 -9.5952 2.00000
45 -9.4756 2.00000
46 -9.4699 2.00000
47 -9.4351 2.00000
48 -9.3575 2.00000
49 -9.2692 2.00000
50 -8.7495 2.00000
51 -8.7115 2.00000
52 -8.5842 2.00000
53 -8.5426 2.00000
54 -8.5230 2.00000
55 -8.4389 2.00000
56 -8.2739 2.00000
57 -8.1006 2.00000
58 -7.7195 2.00000
59 -7.6562 2.00000
60 -7.6181 2.00000
61 -7.6039 2.00000
62 -7.5161 2.00000
63 -7.4090 2.00000
64 -7.2797 2.00000
65 -7.0305 2.00000
66 -6.9469 2.00000
67 -6.8430 2.00000
68 -6.7583 2.00000
69 -6.7236 2.00000
70 -6.5994 2.00000
71 -6.5062 2.00000
72 -6.4152 2.00000
73 -6.3191 2.00000
74 -6.2019 2.00000
75 -6.1145 2.00000
76 -6.0540 2.00000
77 -6.0261 2.00000
78 -5.9965 2.00000
79 -5.8751 2.00000
80 -5.8465 2.00000
81 -5.8461 2.00000
82 -5.7020 2.00000
83 -5.6372 2.00000
84 -5.5392 2.00000
85 -5.5350 2.00000
86 -5.4556 2.00000
87 -5.4500 2.00000
88 -5.4259 2.00000
89 -5.3731 2.00000
90 -5.3198 2.00000
91 -5.2997 2.00000
92 -5.2510 2.00000
93 -5.1974 2.00000
94 -5.1552 2.00000
95 -5.1091 2.00000
96 -5.0611 2.00000
97 -5.0411 2.00000
98 -5.0157 2.00000
99 -4.9747 2.00000
100 -4.9575 2.00000
101 -4.8862 2.00000
102 -4.8163 2.00000
103 -4.7731 2.00000
104 -4.7407 2.00000
105 -4.6412 2.00000
106 -4.6131 2.00000
107 -4.5952 2.00000
108 -4.5690 2.00000
109 -4.5392 2.00000
110 -4.4690 2.00000
111 -4.4456 2.00000
112 -4.4001 2.00000
113 -4.3710 2.00000
114 -4.3327 2.00000
115 -4.2749 2.00000
116 -4.2274 2.00000
117 -4.2086 2.00000
118 -4.1363 2.00000
119 -4.1215 2.00000
120 -4.0545 2.00000
121 -4.0241 2.00000
122 -3.9906 2.00000
123 -3.9548 2.00000
124 -3.9260 2.00000
125 -3.8759 2.00000
126 -3.8348 2.00000
127 -3.8191 2.00000
128 -3.7565 2.00000
129 -3.6897 2.00000
130 -3.6176 2.00000
131 -3.4462 2.00000
132 -3.4139 2.00000
133 -3.3833 2.00000
134 -3.3701 2.00000
135 -3.3150 2.00000
136 -3.3041 2.00000
137 -3.2422 2.00000
138 -3.1752 2.00000
139 -3.1378 2.00000
140 -3.1066 2.00000
141 -3.0620 2.00000
142 -2.9859 2.00000
143 -2.9579 2.00000
144 -2.9145 2.00000
145 -2.6373 2.00000
146 -2.5504 2.00000
147 -2.4134 2.00000
148 -2.4089 2.00000
149 -2.2979 2.00000
150 -2.2810 2.00000
151 -2.2125 2.00000
152 -2.2104 2.00000
153 -2.1203 2.00000
154 -2.1106 2.00000
155 -1.9935 2.00000
156 -1.9567 2.00000
157 -1.9395 2.00000
158 -1.9218 2.00000
159 -1.8885 2.00000
160 -1.8599 2.00000
161 -1.7985 2.00000
162 -1.7355 2.00000
163 -1.6592 2.00001
164 -0.9846 1.22979
165 0.3119 -0.00000
166 0.3264 -0.00000
167 0.7665 -0.00000
168 0.7759 -0.00000
169 1.4373 -0.00000
170 1.4910 -0.00000
171 1.5484 -0.00000
172 1.5590 -0.00000
173 1.5753 -0.00000
174 1.5900 -0.00000
175 1.7052 -0.00000
176 1.7158 -0.00000
177 1.8832 -0.00000
178 1.9126 -0.00000
179 2.1235 -0.00000
180 2.1537 -0.00000
181 2.1617 -0.00000
182 2.1866 -0.00000
183 2.2812 -0.00000
184 2.2916 -0.00000
185 2.2994 -0.00000
186 2.3277 -0.00000
187 2.3407 -0.00000
188 2.3666 -0.00000
189 2.5046 -0.00000
190 2.5352 -0.00000
191 2.5577 -0.00000
192 2.5933 -0.00000
193 2.7231 -0.00000
194 2.7712 -0.00000
195 3.2245 -0.00000
196 3.2409 -0.00000
197 3.3291 -0.00000
198 3.3674 -0.00000
199 3.4043 -0.00000
200 3.4180 -0.00000
201 3.4661 -0.00000
202 3.4714 -0.00000
203 3.5559 -0.00000
204 3.6116 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.6794 2.00000
2 -24.1700 2.00000
3 -24.1161 2.00000
4 -23.4265 2.00000
5 -22.8808 2.00000
6 -21.9334 2.00000
7 -21.7717 2.00000
8 -21.7626 2.00000
9 -21.6720 2.00000
10 -21.2583 2.00000
11 -21.2581 2.00000
12 -21.2567 2.00000
13 -21.2522 2.00000
14 -21.0890 2.00000
15 -21.0507 2.00000
16 -20.7971 2.00000
17 -20.7820 2.00000
18 -20.6428 2.00000
19 -20.5692 2.00000
20 -20.4934 2.00000
21 -20.3720 2.00000
22 -20.0569 2.00000
23 -14.8895 2.00000
24 -12.1947 2.00000
25 -12.1548 2.00000
26 -11.5410 2.00000
27 -11.4824 2.00000
28 -10.8885 2.00000
29 -10.8003 2.00000
30 -10.4384 2.00000
31 -10.4205 2.00000
32 -10.4060 2.00000
33 -10.3863 2.00000
34 -10.3159 2.00000
35 -10.2410 2.00000
36 -10.2329 2.00000
37 -10.2170 2.00000
38 -10.1712 2.00000
39 -10.1586 2.00000
40 -10.1195 2.00000
41 -10.0806 2.00000
42 -9.7686 2.00000
43 -9.7469 2.00000
44 -9.7035 2.00000
45 -9.6428 2.00000
46 -9.4331 2.00000
47 -9.3826 2.00000
48 -9.3659 2.00000
49 -9.1452 2.00000
50 -8.8808 2.00000
51 -8.8593 2.00000
52 -8.8112 2.00000
53 -8.7385 2.00000
54 -8.3584 2.00000
55 -8.3407 2.00000
56 -8.3293 2.00000
57 -8.2324 2.00000
58 -7.8583 2.00000
59 -7.8175 2.00000
60 -7.7345 2.00000
61 -7.6625 2.00000
62 -7.4505 2.00000
63 -7.2925 2.00000
64 -7.0534 2.00000
65 -7.0006 2.00000
66 -6.9475 2.00000
67 -6.9299 2.00000
68 -6.9239 2.00000
69 -6.9110 2.00000
70 -6.8746 2.00000
71 -6.8068 2.00000
72 -6.7084 2.00000
73 -6.6520 2.00000
74 -6.5606 2.00000
75 -6.4049 2.00000
76 -6.3378 2.00000
77 -6.2823 2.00000
78 -6.2458 2.00000
79 -6.1981 2.00000
80 -6.1191 2.00000
81 -5.9910 2.00000
82 -5.8627 2.00000
83 -5.8139 2.00000
84 -5.6219 2.00000
85 -5.5715 2.00000
86 -5.5241 2.00000
87 -5.5066 2.00000
88 -5.4898 2.00000
89 -5.4686 2.00000
90 -5.4647 2.00000
91 -5.4453 2.00000
92 -5.3519 2.00000
93 -5.2436 2.00000
94 -5.2064 2.00000
95 -5.1446 2.00000
96 -5.0951 2.00000
97 -5.0116 2.00000
98 -4.9708 2.00000
99 -4.8722 2.00000
100 -4.8681 2.00000
101 -4.8163 2.00000
102 -4.7552 2.00000
103 -4.7015 2.00000
104 -4.6866 2.00000
105 -4.6383 2.00000
106 -4.6078 2.00000
107 -4.5783 2.00000
108 -4.5539 2.00000
109 -4.5091 2.00000
110 -4.4420 2.00000
111 -4.4214 2.00000
112 -4.3445 2.00000
113 -4.3194 2.00000
114 -4.2428 2.00000
115 -4.1523 2.00000
116 -4.1207 2.00000
117 -4.1137 2.00000
118 -4.0236 2.00000
119 -3.9546 2.00000
120 -3.9322 2.00000
121 -3.8439 2.00000
122 -3.7414 2.00000
123 -3.7004 2.00000
124 -3.6829 2.00000
125 -3.6196 2.00000
126 -3.5475 2.00000
127 -3.5197 2.00000
128 -3.5077 2.00000
129 -3.4917 2.00000
130 -3.4909 2.00000
131 -3.4090 2.00000
132 -3.3915 2.00000
133 -3.2782 2.00000
134 -3.2150 2.00000
135 -3.2062 2.00000
136 -3.0504 2.00000
137 -3.0197 2.00000
138 -2.9852 2.00000
139 -2.8989 2.00000
140 -2.8125 2.00000
141 -2.7670 2.00000
142 -2.7486 2.00000
143 -2.6907 2.00000
144 -2.6372 2.00000
145 -2.3412 2.00000
146 -2.2975 2.00000
147 -2.2800 2.00000
148 -2.2158 2.00000
149 -2.1265 2.00000
150 -2.0828 2.00000
151 -2.0603 2.00000
152 -2.0411 2.00000
153 -1.9551 2.00000
154 -1.9156 2.00000
155 -1.8009 2.00000
156 -1.7532 2.00000
157 -1.7117 2.00000
158 -1.6560 2.00001
159 -1.6177 2.00003
160 -1.3351 2.02245
161 -1.3222 2.02698
162 -1.0049 1.39129
163 -0.9813 1.20293
164 -0.8976 0.52015
165 0.2754 -0.00000
166 0.3338 -0.00000
167 0.8816 -0.00000
168 0.8939 -0.00000
169 0.9084 -0.00000
170 0.9219 -0.00000
171 0.9734 -0.00000
172 0.9959 -0.00000
173 1.0171 -0.00000
174 1.0333 -0.00000
175 1.0389 -0.00000
176 1.0675 -0.00000
177 1.0869 -0.00000
178 1.1480 -0.00000
179 1.4145 -0.00000
180 1.4607 -0.00000
181 1.5974 -0.00000
182 1.6322 -0.00000
183 1.6801 -0.00000
184 1.7562 -0.00000
185 1.7829 -0.00000
186 1.8204 -0.00000
187 1.8577 -0.00000
188 1.9363 -0.00000
189 2.0128 -0.00000
190 2.0380 -0.00000
191 2.2828 -0.00000
192 2.3929 -0.00000
193 2.4259 -0.00000
194 2.4367 -0.00000
195 2.4950 -0.00000
196 2.5025 -0.00000
197 2.5531 -0.00000
198 2.6473 -0.00000
199 2.8048 -0.00000
200 2.8833 -0.00000
201 2.9810 -0.00000
202 3.0080 -0.00000
203 3.0791 -0.00000
204 3.1023 -0.00000
k-point 4 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.6795 2.00000
2 -24.1690 2.00000
3 -24.1169 2.00000
4 -23.4277 2.00000
5 -22.8802 2.00000
6 -21.9332 2.00000
7 -21.6203 2.00000
8 -21.6156 2.00000
9 -21.6127 2.00000
10 -21.6113 2.00000
11 -21.5050 2.00000
12 -21.4853 2.00000
13 -20.9259 2.00000
14 -20.9239 2.00000
15 -20.9158 2.00000
16 -20.9117 2.00000
17 -20.6755 2.00000
18 -20.6569 2.00000
19 -20.6243 2.00000
20 -20.5647 2.00000
21 -20.3758 2.00000
22 -20.0569 2.00000
23 -14.8884 2.00000
24 -11.6839 2.00000
25 -11.6779 2.00000
26 -11.6521 2.00000
27 -11.6343 2.00000
28 -11.0986 2.00000
29 -11.0973 2.00000
30 -11.0629 2.00000
31 -11.0378 2.00000
32 -10.5525 2.00000
33 -10.5344 2.00000
34 -10.4776 2.00000
35 -10.4448 2.00000
36 -10.0461 2.00000
37 -9.9898 2.00000
38 -9.9351 2.00000
39 -9.9265 2.00000
40 -9.9250 2.00000
41 -9.9034 2.00000
42 -9.8966 2.00000
43 -9.8638 2.00000
44 -9.5447 2.00000
45 -9.5200 2.00000
46 -9.4983 2.00000
47 -9.4866 2.00000
48 -9.4446 2.00000
49 -9.3760 2.00000
50 -9.2745 2.00000
51 -9.1582 2.00000
52 -8.4326 2.00000
53 -8.3154 2.00000
54 -8.2974 2.00000
55 -8.2948 2.00000
56 -8.2863 2.00000
57 -8.2484 2.00000
58 -8.1857 2.00000
59 -7.9705 2.00000
60 -7.4181 2.00000
61 -7.2257 2.00000
62 -7.1129 2.00000
63 -7.0778 2.00000
64 -7.0156 2.00000
65 -6.9438 2.00000
66 -6.9249 2.00000
67 -6.8966 2.00000
68 -6.8307 2.00000
69 -6.7998 2.00000
70 -6.6463 2.00000
71 -6.5867 2.00000
72 -6.5377 2.00000
73 -6.5025 2.00000
74 -6.4232 2.00000
75 -6.2975 2.00000
76 -6.1577 2.00000
77 -6.1083 2.00000
78 -6.0621 2.00000
79 -5.9028 2.00000
80 -5.8773 2.00000
81 -5.8132 2.00000
82 -5.6337 2.00000
83 -5.6199 2.00000
84 -5.5936 2.00000
85 -5.5885 2.00000
86 -5.4538 2.00000
87 -5.4033 2.00000
88 -5.3619 2.00000
89 -5.3057 2.00000
90 -5.2678 2.00000
91 -5.2556 2.00000
92 -5.2112 2.00000
93 -5.2011 2.00000
94 -5.1782 2.00000
95 -5.1619 2.00000
96 -5.1490 2.00000
97 -5.1096 2.00000
98 -5.0193 2.00000
99 -4.9464 2.00000
100 -4.9131 2.00000
101 -4.8824 2.00000
102 -4.8409 2.00000
103 -4.6596 2.00000
104 -4.5794 2.00000
105 -4.5347 2.00000
106 -4.4653 2.00000
107 -4.4202 2.00000
108 -4.4106 2.00000
109 -4.4056 2.00000
110 -4.3995 2.00000
111 -4.3474 2.00000
112 -4.3217 2.00000
113 -4.2636 2.00000
114 -4.2398 2.00000
115 -4.1900 2.00000
116 -4.1520 2.00000
117 -4.1293 2.00000
118 -4.1217 2.00000
119 -4.1073 2.00000
120 -4.0763 2.00000
121 -4.0598 2.00000
122 -4.0440 2.00000
123 -4.0289 2.00000
124 -3.9549 2.00000
125 -3.9205 2.00000
126 -3.8602 2.00000
127 -3.8528 2.00000
128 -3.8241 2.00000
129 -3.8052 2.00000
130 -3.7454 2.00000
131 -3.6551 2.00000
132 -3.6333 2.00000
133 -3.5642 2.00000
134 -3.4737 2.00000
135 -3.3951 2.00000
136 -3.3155 2.00000
137 -3.2592 2.00000
138 -3.2010 2.00000
139 -3.1607 2.00000
140 -3.0159 2.00000
141 -3.0108 2.00000
142 -2.9709 2.00000
143 -2.9438 2.00000
144 -2.9084 2.00000
145 -2.5623 2.00000
146 -2.5325 2.00000
147 -2.5089 2.00000
148 -2.4993 2.00000
149 -2.4576 2.00000
150 -2.4386 2.00000
151 -2.3626 2.00000
152 -2.3424 2.00000
153 -2.0175 2.00000
154 -1.9979 2.00000
155 -1.9557 2.00000
156 -1.9339 2.00000
157 -1.8922 2.00000
158 -1.8839 2.00000
159 -1.8687 2.00000
160 -1.7934 2.00000
161 -1.7494 2.00000
162 -1.7057 2.00000
163 -1.6322 2.00002
164 -0.9845 1.22934
165 1.0507 -0.00000
166 1.0621 -0.00000
167 1.0740 -0.00000
168 1.0823 -0.00000
169 1.1735 -0.00000
170 1.1891 -0.00000
171 1.2013 -0.00000
172 1.2064 -0.00000
173 1.2405 -0.00000
174 1.2835 -0.00000
175 1.3157 -0.00000
176 1.3256 -0.00000
177 1.6479 -0.00000
178 1.6791 -0.00000
179 1.7074 -0.00000
180 1.7210 -0.00000
181 2.0535 -0.00000
182 2.0628 -0.00000
183 2.1019 -0.00000
184 2.1083 -0.00000
185 2.5663 -0.00000
186 2.5916 -0.00000
187 2.6100 -0.00000
188 2.6433 -0.00000
189 2.6831 -0.00000
190 2.7162 -0.00000
191 2.8254 -0.00000
192 2.9127 -0.00000
193 3.0541 -0.00000
194 3.0685 -0.00000
195 3.0900 -0.00000
196 3.0961 -0.00000
197 3.2248 -0.00000
198 3.2458 -0.00000
199 3.2668 -0.00000
200 3.3187 -0.00000
201 3.6477 -0.00000
202 3.6916 -0.00000
203 3.7183 -0.00000
204 3.7417 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.204 26.797 0.002 0.001 0.000 0.003 0.002 0.000
26.797 37.398 0.002 0.002 0.000 0.004 0.003 0.000
0.002 0.002 4.297 -0.000 -0.000 8.013 -0.001 -0.000
0.001 0.002 -0.000 4.297 -0.000 -0.001 8.013 -0.000
0.000 0.000 -0.000 -0.000 4.297 -0.000 -0.000 8.013
0.003 0.004 8.013 -0.001 -0.000 14.953 -0.001 -0.000
0.002 0.003 -0.001 8.013 -0.000 -0.001 14.953 -0.000
0.000 0.000 -0.000 -0.000 8.013 -0.000 -0.000 14.953
total augmentation occupancy for first ion, spin component: 1
5.535 -2.066 -0.004 0.022 -0.008 0.005 -0.006 0.003
-2.066 0.885 -0.015 -0.029 0.005 0.001 0.006 -0.002
-0.004 -0.015 2.989 0.005 0.003 -0.669 0.003 -0.001
0.022 -0.029 0.005 2.897 0.006 0.003 -0.649 -0.002
-0.008 0.005 0.003 0.006 2.862 -0.001 -0.002 -0.635
0.005 0.001 -0.669 0.003 -0.001 0.158 -0.002 0.000
-0.006 0.006 0.003 -0.649 -0.002 -0.002 0.153 0.000
0.003 -0.002 -0.001 -0.002 -0.635 0.000 0.000 0.150
------------------------ 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 30345.90205-36102.18724 29905.54585 38.70467 92.02215 -0.45488
Hartree 34746.63831-29723.90149 33815.01933 2.01533 87.26609 12.93468
E(xc) -1328.22023 -1329.78774 -1327.57254 0.26886 -0.12520 -0.25316
Local -69350.32394 61558.78130-67941.98846 -40.02902 -184.15104 -20.24427
n-local 889.10901 907.85494 908.38973 -1.33375 0.61397 4.16558
augment -22.38935 -20.67614 -24.15177 -0.07992 0.04442 0.87119
Kinetic 4567.25048 4546.47339 4502.86081 -0.27654 4.33224 2.27257
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.4770245 -18.8863404 -17.3404097 -0.7303752 0.0026324 -0.7082927
in kB -5.6956772 -14.3868057 -13.2091819 -0.5563686 0.0020052 -0.5395470
external PRESSURE = -11.0972216 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.403E+00 0.146E+03 0.317E+01 0.366E+00 -.147E+03 -.361E+01 0.397E-01 0.579E+00 0.447E+00 -.969E-06 -.388E-03 -.346E-04
-.146E+00 0.894E+02 -.256E+01 0.969E-01 -.896E+02 0.223E+01 0.520E-01 0.188E+00 0.334E+00 -.124E-04 0.125E-03 0.563E-04
-.272E+00 0.147E+03 -.172E+01 0.237E+00 -.148E+03 0.226E+01 0.377E-01 0.427E+00 -.543E+00 0.283E-05 -.379E-03 0.601E-04
0.269E+00 0.937E+02 -.513E+00 -.290E+00 -.933E+02 0.450E+00 0.316E-01 -.376E+00 0.666E-01 0.382E-05 0.325E-04 0.102E-03
0.965E+01 -.318E+02 0.678E+02 -.833E+01 0.327E+02 -.683E+02 -.128E+01 -.859E+00 0.519E+00 -.153E-03 0.183E-02 0.788E-03
0.143E+02 -.336E+02 -.300E+02 -.143E+02 0.325E+02 0.316E+02 -.134E-01 0.109E+01 -.162E+01 0.580E-04 0.142E-02 0.151E-03
0.417E+00 0.336E+02 0.179E+01 -.317E+00 -.327E+02 -.261E+01 -.753E-01 -.845E+00 0.807E+00 -.381E-04 0.361E-03 0.867E-04
-.291E+01 0.214E+03 0.515E+02 0.291E+01 -.213E+03 -.529E+02 0.190E-02 -.105E+01 0.146E+01 -.170E-05 -.587E-03 -.102E-03
0.191E+01 0.350E+02 0.137E+01 -.189E+01 -.340E+02 -.399E+00 -.196E-01 -.944E+00 -.948E+00 0.117E-04 0.402E-03 0.101E-03
-.281E+01 0.216E+03 -.502E+02 0.283E+01 -.215E+03 0.517E+02 -.149E-01 -.128E+01 -.142E+01 0.335E-05 -.749E-03 -.188E-03
0.373E+01 -.393E+03 0.189E+02 -.881E-01 0.394E+03 -.174E+02 -.330E+01 -.864E+00 -.154E+01 0.175E-02 0.251E-02 0.311E-02
-.473E+00 0.147E+03 0.226E+01 0.437E+00 -.147E+03 -.263E+01 0.366E-01 0.155E+00 0.367E+00 -.357E-05 -.218E-03 -.588E-04
-.687E+00 0.920E+02 0.150E+01 0.595E+00 -.915E+02 -.143E+01 0.101E+00 -.490E+00 -.728E-01 -.113E-04 -.261E-04 -.675E-04
-.299E+00 0.143E+03 -.446E+01 0.278E+00 -.144E+03 0.462E+01 0.261E-01 0.518E+00 -.158E+00 0.548E-06 -.226E-03 0.392E-04
0.546E-01 0.845E+02 0.230E+01 -.686E-01 -.849E+02 -.179E+01 0.226E-01 0.427E+00 -.533E+00 0.547E-05 0.538E-04 -.106E-03
-.176E+01 -.320E+02 0.377E+02 0.175E+01 0.312E+02 -.385E+02 -.778E-02 0.835E+00 0.809E+00 -.139E-03 0.128E-02 -.819E-04
0.606E+01 -.425E+01 -.324E+02 -.592E+01 0.663E+01 0.334E+02 -.136E+00 -.236E+01 -.109E+01 0.155E-03 0.196E-02 -.933E-03
0.901E+00 0.340E+02 0.251E+00 -.749E+00 -.331E+02 -.797E+00 -.150E+00 -.952E+00 0.563E+00 -.655E-04 0.749E-03 0.109E-03
-.289E+01 0.217E+03 0.509E+02 0.290E+01 -.216E+03 -.524E+02 -.165E-01 -.134E+01 0.148E+01 -.771E-05 -.785E-03 0.228E-03
0.125E+01 0.283E+02 -.586E+01 -.130E+01 -.277E+02 0.599E+01 0.552E-01 -.562E+00 -.129E+00 0.375E-04 0.706E-03 -.308E-03
-.295E+01 0.215E+03 -.525E+02 0.296E+01 -.214E+03 0.541E+02 -.393E-03 -.106E+01 -.161E+01 0.333E-05 -.591E-03 0.820E-04
-.446E-01 0.146E+03 0.322E+01 0.396E-01 -.147E+03 -.368E+01 0.456E-02 0.549E+00 0.454E+00 -.907E-06 -.387E-03 -.354E-04
0.232E+00 0.907E+02 -.247E+01 -.172E+00 -.908E+02 0.216E+01 -.601E-01 0.197E+00 0.335E+00 0.105E-04 0.129E-03 0.527E-04
-.268E+00 0.146E+03 -.185E+01 0.242E+00 -.147E+03 0.235E+01 0.257E-01 0.475E+00 -.495E+00 -.302E-05 -.374E-03 0.581E-04
-.253E+00 0.935E+02 0.311E+00 0.274E+00 -.930E+02 -.260E+00 -.284E-01 -.498E+00 -.476E-01 -.414E-05 0.520E-04 0.109E-03
-.745E+01 0.146E+02 0.632E+02 0.736E+01 -.125E+02 -.635E+02 0.839E-01 -.205E+01 0.397E+00 0.149E-03 0.211E-02 0.937E-03
-.109E+02 -.404E+02 -.343E+02 0.104E+02 0.395E+02 0.357E+02 0.548E+00 0.944E+00 -.145E+01 -.602E-04 0.172E-02 0.214E-03
-.265E+00 0.363E+02 0.142E+01 0.192E+00 -.353E+02 -.245E+01 0.686E-01 -.105E+01 0.102E+01 0.359E-04 0.371E-03 0.811E-04
-.275E+01 0.215E+03 0.513E+02 0.273E+01 -.214E+03 -.527E+02 0.170E-01 -.108E+01 0.147E+01 0.389E-05 -.585E-03 -.108E-03
-.120E+01 0.308E+02 -.175E+01 0.134E+01 -.302E+02 0.243E+01 -.130E+00 -.543E+00 -.696E+00 -.146E-04 0.467E-03 0.100E-03
-.270E+01 0.215E+03 -.504E+02 0.271E+01 -.214E+03 0.518E+02 -.544E-02 -.123E+01 -.142E+01 -.542E-05 -.768E-03 -.196E-03
-.775E-01 0.147E+03 0.239E+01 0.579E-01 -.147E+03 -.274E+01 0.209E-01 0.212E+00 0.330E+00 0.306E-05 -.225E-03 -.597E-04
0.596E+00 0.918E+02 0.156E+01 -.517E+00 -.914E+02 -.149E+01 -.853E-01 -.391E+00 -.731E-01 0.864E-05 -.145E-04 -.631E-04
-.158E+00 0.145E+03 -.380E+01 0.137E+00 -.146E+03 0.407E+01 0.184E-01 0.386E+00 -.269E+00 -.188E-05 -.226E-03 0.355E-04
0.451E-01 0.869E+02 0.223E+01 0.346E-03 -.873E+02 -.173E+01 -.497E-01 0.347E+00 -.496E+00 -.385E-05 0.856E-04 -.106E-03
0.777E+01 -.256E+02 0.376E+02 -.805E+01 0.247E+02 -.383E+02 0.290E+00 0.905E+00 0.669E+00 0.141E-03 0.138E-02 -.184E-03
-.716E+01 0.492E+01 -.503E+02 0.711E+01 -.416E+01 0.518E+02 0.465E-01 -.822E+00 -.150E+01 -.179E-03 0.205E-02 -.102E-02
-.145E+00 0.382E+02 -.162E+01 0.108E+00 -.373E+02 0.102E+01 0.376E-01 -.942E+00 0.599E+00 0.557E-04 0.831E-03 0.122E-03
-.288E+01 0.217E+03 0.509E+02 0.289E+01 -.216E+03 -.524E+02 -.610E-02 -.133E+01 0.148E+01 0.135E-05 -.767E-03 0.210E-03
-.159E+01 0.328E+02 -.327E+01 0.153E+01 -.322E+02 0.345E+01 0.452E-01 -.552E+00 -.184E+00 -.321E-04 0.810E-03 -.278E-03
-.288E+01 0.216E+03 -.523E+02 0.288E+01 -.214E+03 0.538E+02 -.491E-03 -.110E+01 -.153E+01 -.654E-05 -.596E-03 0.869E-04
0.104E+02 -.376E+03 -.318E+02 -.134E+02 0.378E+03 0.293E+02 0.295E+01 -.244E+01 0.239E+01 -.233E-02 0.266E-02 -.289E-02
0.129E+02 -.160E+03 -.496E+01 -.167E+02 0.161E+03 0.257E+02 0.372E+01 -.566E+00 -.206E+02 0.115E-02 0.525E-02 0.190E-02
0.448E+01 -.440E+03 0.235E+01 0.177E+02 0.460E+03 0.401E+01 -.222E+02 -.209E+02 -.636E+01 0.157E-03 0.227E-02 0.420E-03
0.258E+02 0.631E+03 0.499E+02 -.495E+02 -.652E+03 -.564E+02 0.236E+02 0.212E+02 0.650E+01 0.170E-04 -.783E-03 -.240E-03
0.262E+02 0.631E+03 -.497E+02 -.501E+02 -.652E+03 0.562E+02 0.239E+02 0.210E+02 -.653E+01 -.405E-05 -.159E-02 -.275E-03
-.612E+01 -.430E+03 0.957E+01 0.279E+02 0.452E+03 -.159E+02 -.218E+02 -.220E+02 0.630E+01 0.104E-03 0.268E-02 -.181E-03
0.146E+02 -.400E+03 -.135E+03 -.136E+02 0.417E+03 0.157E+03 -.101E+01 -.163E+02 -.214E+02 0.959E-03 0.426E-02 -.159E-02
0.264E+02 0.630E+03 0.508E+02 -.503E+02 -.651E+03 -.572E+02 0.239E+02 0.209E+02 0.638E+01 -.110E-04 -.157E-02 0.336E-03
0.260E+02 0.623E+03 -.503E+02 -.498E+02 -.643E+03 0.560E+02 0.238E+02 0.202E+02 -.568E+01 0.612E-05 -.718E-03 0.168E-03
0.313E+02 -.286E+03 0.224E+02 -.521E+02 0.282E+03 0.344E+01 0.208E+02 0.343E+01 -.259E+02 -.627E-03 0.354E-02 0.979E-03
-.501E+02 -.442E+03 -.246E+01 0.723E+02 0.464E+03 0.770E+01 -.222E+02 -.213E+02 -.527E+01 -.162E-03 0.256E-02 0.677E-03
0.259E+02 0.630E+03 0.499E+02 -.496E+02 -.651E+03 -.563E+02 0.236E+02 0.212E+02 0.639E+01 -.112E-04 -.761E-03 -.242E-03
0.261E+02 0.629E+03 -.495E+02 -.499E+02 -.650E+03 0.560E+02 0.238E+02 0.209E+02 -.646E+01 -.282E-04 -.162E-02 -.278E-03
-.397E+02 -.453E+03 0.838E+01 0.610E+02 0.475E+03 -.152E+02 -.213E+02 -.222E+02 0.687E+01 -.256E-03 0.241E-02 -.136E-04
-.134E+02 -.217E+03 -.239E+02 0.136E+02 0.216E+03 0.634E+01 -.288E+00 0.958E+00 0.176E+02 -.129E-02 0.570E-02 -.236E-02
0.262E+02 0.630E+03 0.510E+02 -.500E+02 -.651E+03 -.573E+02 0.239E+02 0.209E+02 0.637E+01 -.466E-04 -.156E-02 0.339E-03
0.262E+02 0.626E+03 -.506E+02 -.499E+02 -.646E+03 0.565E+02 0.238E+02 0.206E+02 -.589E+01 -.277E-04 -.738E-03 0.171E-03
0.406E+02 -.883E+02 0.312E+02 -.457E+02 0.893E+02 -.356E+02 0.513E+01 -.110E+01 0.443E+01 0.538E-04 0.342E-03 0.870E-04
-.413E+02 0.110E+03 -.312E+02 0.465E+02 -.111E+03 0.358E+02 -.528E+01 0.807E+00 -.468E+01 0.542E-05 -.108E-03 -.116E-04
-.417E+02 0.111E+03 0.313E+02 0.471E+02 -.112E+03 -.360E+02 -.531E+01 0.871E+00 0.470E+01 0.443E-05 -.257E-03 -.153E-04
0.400E+02 -.857E+02 -.277E+02 -.449E+02 0.867E+02 0.320E+02 0.497E+01 -.105E+01 -.432E+01 -.923E-04 0.394E-03 0.123E-03
0.938E+01 -.993E+02 0.167E+02 -.929E+01 0.103E+03 -.223E+02 0.450E-01 -.401E+01 0.568E+01 0.306E-03 0.661E-03 -.151E-03
-.416E+02 0.111E+03 -.308E+02 0.469E+02 -.112E+03 0.355E+02 -.530E+01 0.893E+00 -.469E+01 -.491E-04 -.250E-03 -.161E-04
-.413E+02 0.110E+03 0.300E+02 0.466E+02 -.111E+03 -.346E+02 -.528E+01 0.923E+00 0.463E+01 -.137E-04 -.108E-03 0.208E-04
-.242E+02 -.125E+03 0.248E+02 0.288E+02 0.131E+03 -.252E+02 -.461E+01 -.638E+01 0.379E+00 -.687E-04 0.473E-03 0.198E-03
0.380E+02 -.843E+02 0.309E+02 -.432E+02 0.853E+02 -.352E+02 0.520E+01 -.971E+00 0.436E+01 0.116E-03 0.379E-03 0.160E-03
-.414E+02 0.111E+03 -.312E+02 0.467E+02 -.112E+03 0.359E+02 -.528E+01 0.839E+00 -.469E+01 0.128E-04 -.115E-03 -.602E-05
-.416E+02 0.111E+03 0.311E+02 0.469E+02 -.112E+03 -.358E+02 -.530E+01 0.886E+00 0.470E+01 -.708E-05 -.257E-03 -.120E-04
0.327E+02 -.855E+02 -.319E+02 -.376E+02 0.865E+02 0.363E+02 0.484E+01 -.100E+01 -.440E+01 -.169E-03 0.369E-03 0.141E-03
-.417E+02 0.111E+03 -.310E+02 0.470E+02 -.112E+03 0.357E+02 -.530E+01 0.863E+00 -.470E+01 -.237E-04 -.256E-03 0.342E-05
-.413E+02 0.110E+03 0.304E+02 0.465E+02 -.111E+03 -.350E+02 -.527E+01 0.864E+00 0.465E+01 -.177E-04 -.108E-03 0.163E-04
0.394E+00 -.570E+02 0.579E+01 -.284E+00 0.507E+02 -.642E+01 -.180E+00 0.653E+01 0.734E+00 0.285E-04 -.109E-02 -.171E-04
0.256E+02 -.595E+03 -.567E+02 -.305E+02 0.608E+03 0.568E+02 0.493E+01 -.135E+02 -.112E+00 0.348E-03 -.990E-04 0.699E-03
-.208E+03 -.822E+03 -.536E+02 0.252E+03 0.837E+03 0.456E+02 -.447E+02 -.147E+02 0.795E+01 -.349E-02 0.232E-02 -.250E-02
0.123E+03 -.864E+03 0.338E+03 -.141E+03 0.881E+03 -.376E+03 0.176E+02 -.170E+02 0.380E+02 0.186E-02 0.163E-02 0.402E-02
0.440E+02 -.805E+03 -.324E+03 -.549E+02 0.819E+03 0.368E+03 0.108E+02 -.144E+02 -.439E+02 -.149E-02 0.215E-02 -.550E-02
0.189E+03 -.758E+03 -.345E+02 -.212E+03 0.768E+03 0.423E+02 0.232E+02 -.104E+02 -.771E+01 0.384E-02 0.380E-02 0.190E-02
0.130E+02 -.821E+03 -.262E+02 -.145E+02 0.866E+03 0.311E+02 0.152E+01 -.454E+02 -.498E+01 0.663E-04 -.429E-02 -.201E-03
-.236E+03 -.697E+03 0.231E+03 0.268E+03 0.699E+03 -.245E+03 -.316E+02 -.233E+01 0.141E+02 -.169E-02 0.411E-02 0.634E-02
-----------------------------------------------------------------------------------------------
-.801E+02 0.695E+02 0.394E+02 0.000E+00 0.341E-12 0.142E-12 0.801E+02 -.695E+02 -.394E+02 -.118E-02 0.452E-01 0.519E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.51027 7.80025 0.67761 0.003056 -0.005122 -0.001292
6.51520 9.75858 4.81522 0.003037 -0.007218 0.004022
0.76256 7.79198 2.08619 0.002683 0.000755 0.004809
0.76335 9.71565 3.44330 0.010335 -0.002007 0.002618
6.59003 13.74850 4.76558 0.035229 0.007216 -0.008154
0.79573 13.62176 3.30644 -0.010946 -0.002243 -0.031077
6.49576 11.62594 0.72108 0.024916 -0.005702 -0.014937
6.48225 5.82544 4.79253 0.002165 0.000368 0.003870
0.76210 11.61705 2.08545 0.004025 0.010915 0.018182
0.73301 5.80539 3.39893 0.000324 0.001329 -0.002032
2.68048 16.70383 5.61430 0.339027 -0.299460 -0.086224
6.51470 7.80676 6.12462 0.001261 -0.001297 0.000082
6.50948 9.74232 10.17545 0.008289 -0.005411 -0.007396
0.76511 7.84128 7.52850 0.005386 0.008296 0.001291
0.77086 9.83327 8.81223 0.008248 0.013469 -0.017883
6.53248 13.61440 10.30652 -0.016753 0.013792 0.005249
0.79409 13.75591 8.89436 0.006245 0.027161 -0.004025
6.52288 11.76128 6.07055 0.001616 -0.004273 0.016091
6.48265 5.80756 10.21474 0.001633 0.001461 0.001633
0.77607 11.81884 7.48126 0.007037 0.016546 -0.003357
0.73680 5.83791 8.83158 0.003155 0.001436 0.001822
2.67900 7.80066 0.67877 -0.000694 0.000391 -0.002279
2.68295 9.75233 4.80647 -0.000536 0.026109 0.032933
4.59503 7.80554 2.08564 -0.000225 -0.003796 0.002382
4.60313 9.72766 3.44823 -0.007994 -0.000820 0.002662
2.69846 13.70612 4.71630 -0.006914 0.016373 0.013971
4.65290 13.72338 3.37822 0.060022 0.013986 -0.027563
2.71196 11.62274 0.74730 -0.005080 -0.008198 -0.007999
2.64769 5.81716 4.79087 0.001766 0.012701 0.006518
4.61723 11.67705 2.15934 0.008555 -0.005193 -0.014462
4.56564 5.81897 3.40150 0.001767 -0.002225 -0.000587
2.67520 7.79976 6.12059 0.001079 0.019460 -0.014019
2.69098 9.74764 10.18415 -0.006137 -0.006757 -0.001235
4.59366 7.81947 7.51628 -0.002897 0.000128 0.000696
4.59915 9.79780 8.80216 -0.004595 0.001972 0.000785
2.71233 13.60360 10.33320 0.013260 -0.005552 0.003071
4.60537 13.71893 8.87293 0.001428 -0.053966 0.023998
2.69434 11.75432 6.07216 -0.000384 -0.032117 -0.001038
2.65301 5.80737 10.21616 0.002546 0.003580 0.002309
4.60911 11.77679 7.48643 -0.009664 0.026344 0.000530
4.56715 5.82535 8.82805 0.002148 0.002235 -0.000446
4.51992 16.78490 8.06658 -0.071840 0.095952 -0.023302
2.57841 15.00417 5.66865 -0.124933 -0.061947 0.141542
0.86666 14.92915 2.25871 -0.005718 0.003954 -0.006716
2.56608 4.51120 5.85552 0.003625 0.006463 0.003625
0.64804 4.49507 2.33993 0.003761 -0.002047 -0.002455
2.78873 14.92845 0.50674 -0.001639 -0.004915 0.004924
0.83809 15.30658 8.46652 -0.015804 0.142848 -0.228881
2.56602 4.50325 0.44496 0.003809 -0.001233 0.003457
0.65110 4.55850 7.73601 0.004254 0.000453 -0.002371
6.70089 14.96790 5.84997 0.035723 -0.051652 0.016496
4.72562 14.97960 2.27587 0.013217 -0.019593 -0.033188
6.39566 4.52235 5.86015 0.003818 -0.003818 0.003191
4.48313 4.51101 2.33954 0.002547 -0.005177 -0.004672
6.60150 14.94497 0.47537 -0.009623 0.008231 0.027256
4.56676 15.12332 8.06102 -0.066445 0.002384 -0.015990
6.39767 4.50318 0.44318 0.003652 -0.001123 0.002716
4.48104 4.53906 7.74081 0.005379 -0.001577 -0.002517
0.09863 15.05320 1.61479 -0.001041 -0.006178 0.002937
7.15543 4.44039 6.51305 -0.001104 -0.000504 -0.002754
1.40674 4.40488 1.68840 -0.000636 -0.000336 0.002229
2.01980 15.04761 1.15783 0.000207 0.007930 0.004571
0.83541 15.85917 7.62378 0.135724 -0.125930 0.147600
7.15640 4.40977 1.09446 -0.000816 -0.000443 -0.003029
1.41419 4.45963 7.08898 -0.001643 0.001450 0.003027
7.29220 15.75439 5.77443 -0.029709 0.034441 -0.036597
3.94680 15.08427 1.64074 0.002119 0.016636 0.012611
3.32489 4.42516 6.50847 0.000128 0.002858 -0.003619
5.24159 4.41864 1.68792 -0.000126 -0.000366 0.001284
5.84586 15.05797 1.14469 -0.007118 0.008602 0.000778
3.32464 4.41402 1.09683 -0.000303 -0.000599 -0.001906
5.24233 4.44861 7.09044 -0.000521 -0.001888 0.002920
3.37179 19.05428 7.05222 -0.070091 0.252891 0.097730
3.40185 17.44650 6.99396 0.036478 0.027166 -0.027240
6.02749 17.23389 7.80566 -0.017872 0.073877 -0.045174
2.03031 17.27805 4.25236 -0.039417 0.178913 -0.005525
4.17128 17.21187 9.56551 0.003994 -0.032396 0.096410
1.07871 16.77847 6.35286 -0.096030 -0.079176 0.063870
3.34331 20.03510 7.15841 0.019954 -0.123899 -0.043620
4.24498 16.68144 4.91824 -0.203378 -0.114919 -0.053136
-----------------------------------------------------------------------------------
total drift: 0.025003 -0.017837 0.062124
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.9688905292 eV
energy without entropy= -445.8903263750 energy(sigma->0) = -445.94270248
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.063 1.720
5 0.705 0.918 0.172 1.795
6 0.714 0.919 0.153 1.785
7 0.727 0.939 0.059 1.726
8 0.707 0.914 0.148 1.769
9 0.727 0.939 0.060 1.726
10 0.706 0.916 0.149 1.771
11 0.597 0.893 0.458 1.947
12 0.725 0.927 0.057 1.709
13 0.723 0.932 0.062 1.717
14 0.726 0.921 0.056 1.703
15 0.723 0.916 0.059 1.699
16 0.719 0.903 0.153 1.775
17 0.709 0.906 0.185 1.799
18 0.727 0.919 0.056 1.702
19 0.706 0.917 0.149 1.773
20 0.727 0.910 0.054 1.691
21 0.706 0.914 0.149 1.769
22 0.724 0.925 0.057 1.706
23 0.723 0.928 0.061 1.712
24 0.725 0.924 0.057 1.706
25 0.723 0.935 0.063 1.721
26 0.706 0.928 0.186 1.820
27 0.714 0.905 0.153 1.772
28 0.727 0.939 0.059 1.725
29 0.706 0.914 0.148 1.769
30 0.728 0.929 0.058 1.715
31 0.707 0.915 0.148 1.770
32 0.725 0.926 0.057 1.708
33 0.723 0.930 0.062 1.715
34 0.725 0.925 0.057 1.707
35 0.723 0.924 0.061 1.708
36 0.718 0.905 0.154 1.778
37 0.707 0.903 0.177 1.787
38 0.727 0.919 0.055 1.701
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 0.629 0.953 0.483 2.065
43 1.242 2.957 0.006 4.205
44 1.247 2.938 0.009 4.194
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.248 2.937 0.009 4.194
48 1.241 2.952 0.008 4.200
49 1.247 2.932 0.009 4.188
50 1.246 2.933 0.009 4.189
51 1.243 2.947 0.009 4.199
52 1.247 2.939 0.009 4.195
53 1.247 2.932 0.009 4.188
54 1.247 2.932 0.009 4.188
55 1.248 2.936 0.009 4.193
56 1.238 2.968 0.005 4.210
57 1.247 2.932 0.009 4.188
58 1.247 2.933 0.009 4.188
59 0.137 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.135 0.006 0.000 0.141
63 0.131 0.006 0.000 0.137
64 0.139 0.006 0.000 0.145
65 0.138 0.006 0.000 0.145
66 0.141 0.006 0.000 0.147
67 0.136 0.006 0.000 0.142
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.135 0.006 0.000 0.141
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.130 0.007 0.000 0.137
74 1.008 2.079 0.006 3.094
75 1.475 3.749 0.006 5.229
76 1.473 3.752 0.005 5.231
77 1.474 3.750 0.006 5.229
78 1.471 3.743 0.003 5.217
79 1.471 3.739 0.006 5.217
80 1.476 3.724 0.004 5.204
--------------------------------------------------
tot 61.80 110.35 5.04 177.19
total amount of memory used by VASP MPI-rank0 810216. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9201. 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): 785.759
User time (sec): 784.059
System time (sec): 1.700
Elapsed time (sec): 785.783
Maximum memory used (kb): 1572164.
Average memory used (kb): N/A
Minor page faults: 179200
Major page faults: 0
Voluntary context switches: 8244