iterations/neb0_image04_iter9_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 09:55:20
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.848 0.307 0.063- 13 2.36 3 2.38 24 2.38 19 2.38
2 0.849 0.385 0.445- 12 2.35 25 2.36 4 2.36 18 2.37
3 0.098 0.307 0.193- 4 2.36 1 2.38 22 2.38 10 2.38
4 0.099 0.383 0.318- 9 2.34 3 2.36 2 2.36 23 2.36
5 0.856 0.541 0.436- 51 1.66 6 2.35 27 2.36 18 2.38
6 0.103 0.537 0.307- 44 1.68 5 2.35 26 2.35 9 2.35
7 0.848 0.458 0.066- 13 2.34 16 2.35 30 2.36 9 2.36
8 0.845 0.229 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.099 0.458 0.193- 4 2.34 6 2.35 28 2.36 7 2.36
10 0.095 0.229 0.314- 46 1.69 8 2.37 29 2.37 3 2.38
11 0.341 0.657 0.525- 78 1.59 76 1.63 43 1.64 74 1.70
12 0.849 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.849 0.384 0.939- 7 2.34 35 2.36 1 2.36 15 2.36
14 0.099 0.308 0.694- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.100 0.387 0.812- 13 2.36 33 2.36 14 2.36 20 2.38
16 0.851 0.537 0.950- 55 1.68 17 2.33 7 2.35 37 2.38
17 0.099 0.539 0.825- 48 1.67 16 2.33 36 2.36 20 2.36
18 0.850 0.464 0.562- 2 2.37 20 2.37 40 2.38 5 2.38
19 0.845 0.229 0.943- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.100 0.465 0.692- 17 2.36 18 2.37 15 2.38 38 2.38
21 0.095 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.348 0.307 0.063- 33 2.36 24 2.38 3 2.38 39 2.38
23 0.349 0.385 0.444- 32 2.35 25 2.36 4 2.36 38 2.36
24 0.598 0.307 0.193- 25 2.36 22 2.38 1 2.38 31 2.38
25 0.599 0.383 0.318- 30 2.34 23 2.36 2 2.36 24 2.36
26 0.353 0.539 0.433- 43 1.67 6 2.35 27 2.35 38 2.37
27 0.606 0.539 0.310- 52 1.68 26 2.35 5 2.36 30 2.37
28 0.351 0.458 0.067- 33 2.34 36 2.35 9 2.36 30 2.37
29 0.345 0.229 0.442- 45 1.69 10 2.37 31 2.37 32 2.39
30 0.601 0.459 0.196- 25 2.34 7 2.36 27 2.37 28 2.37
31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38
32 0.348 0.307 0.564- 23 2.35 34 2.37 14 2.37 29 2.39
33 0.350 0.384 0.939- 28 2.34 22 2.36 35 2.36 15 2.36
34 0.598 0.308 0.693- 35 2.36 32 2.37 12 2.37 41 2.39
35 0.599 0.386 0.812- 13 2.36 34 2.36 33 2.36 40 2.37
36 0.350 0.537 0.951- 47 1.68 28 2.35 17 2.36 37 2.36
37 0.598 0.540 0.822- 56 1.65 36 2.36 16 2.38 40 2.38
38 0.350 0.463 0.562- 23 2.36 26 2.37 40 2.38 20 2.38
39 0.345 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.600 0.464 0.692- 35 2.37 38 2.38 18 2.38 37 2.38
41 0.595 0.229 0.815- 58 1.69 19 2.36 39 2.36 34 2.39
42 0.602 0.660 0.742- 77 1.59 75 1.60 56 1.64 74 1.70
43 0.348 0.592 0.523- 11 1.64 26 1.67
44 0.112 0.590 0.211- 59 1.01 6 1.68
45 0.334 0.178 0.541- 68 1.01 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.362 0.589 0.046- 62 1.01 36 1.68
48 0.120 0.598 0.758- 63 1.02 17 1.67
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.084 0.179 0.715- 65 1.01 21 1.69
51 0.854 0.594 0.527- 66 0.98 5 1.66
52 0.615 0.590 0.209- 67 1.01 27 1.68
53 0.834 0.178 0.541- 60 1.01 8 1.69
54 0.584 0.177 0.216- 69 1.00 31 1.69
55 0.862 0.590 0.044- 70 1.01 16 1.68
56 0.593 0.595 0.743- 42 1.64 37 1.65
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.584 0.178 0.715- 72 1.01 41 1.69
59 0.012 0.594 0.151- 44 1.01
60 0.933 0.175 0.602- 53 1.01
61 0.183 0.173 0.156- 46 1.00
62 0.262 0.594 0.107- 47 1.01
63 0.044 0.627 0.722- 48 1.02
64 0.933 0.174 0.101- 57 1.00
65 0.183 0.175 0.655- 50 1.01
66 0.946 0.621 0.525- 51 0.98
67 0.514 0.594 0.151- 52 1.01
68 0.433 0.174 0.601- 45 1.01
69 0.683 0.174 0.156- 54 1.00
70 0.763 0.594 0.105- 55 1.01
71 0.433 0.174 0.101- 49 1.00
72 0.683 0.175 0.655- 58 1.01
73 0.450 0.738 0.644-
74 0.464 0.686 0.635- 11 1.70 42 1.70
75 0.802 0.675 0.721- 42 1.60
76 0.351 0.681 0.386- 11 1.63
77 0.553 0.681 0.876- 42 1.59
78 0.141 0.667 0.557- 11 1.59
79 0.428 0.790 0.666-
80 0.568 0.745 0.521-
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)
0.848461120 0.307191710 0.062956450
0.848911980 0.385172030 0.444546810
0.098336370 0.307080900 0.192909130
0.098659300 0.383189590 0.317853690
0.856486440 0.541290850 0.435953400
0.103148570 0.537310230 0.307087710
0.848166120 0.458441290 0.065745390
0.844825800 0.229323060 0.442121080
0.099133810 0.458332590 0.192633880
0.094755500 0.228619770 0.313984180
0.340994780 0.656925370 0.524818180
0.848671340 0.307727160 0.564522710
0.849203230 0.383741650 0.938986920
0.098538660 0.308291890 0.693861580
0.099622230 0.386528890 0.812439350
0.850916300 0.536925730 0.949733370
0.099108580 0.538928050 0.825098800
0.850435210 0.464075500 0.561777230
0.844854780 0.228560840 0.942711610
0.099682830 0.464940360 0.691979360
0.094900200 0.229508530 0.814942580
0.348354130 0.307181340 0.063046070
0.349223250 0.384725730 0.443988300
0.598453610 0.307235130 0.192783920
0.599341720 0.383390110 0.317720630
0.352961610 0.538769690 0.433179610
0.605839550 0.539157310 0.309933440
0.350945780 0.458285330 0.066917530
0.344795080 0.229092940 0.442034130
0.600524520 0.459460520 0.195740790
0.594845500 0.228735870 0.313913030
0.348280210 0.307452780 0.564469830
0.349686370 0.383774240 0.939341300
0.598442980 0.307935120 0.693397680
0.599400290 0.385861340 0.812270690
0.350031670 0.536691050 0.951307990
0.598492270 0.539900390 0.822475740
0.350072520 0.463139200 0.562463250
0.344830260 0.228557440 0.942816200
0.600328110 0.464163560 0.691793420
0.594790150 0.229321760 0.814907990
0.601771280 0.659975910 0.741832630
0.347851980 0.592149980 0.523171250
0.112271900 0.589568280 0.211134730
0.333874850 0.177840140 0.541071470
0.083688460 0.176984210 0.216024650
0.361816470 0.589013400 0.046328080
0.119675270 0.598115600 0.758367250
0.333790540 0.177035550 0.041077830
0.084000340 0.178752950 0.714550560
0.854001300 0.594211610 0.526692140
0.615406850 0.589770960 0.209400370
0.833780330 0.178157380 0.541405470
0.583992720 0.177118870 0.215891580
0.862043890 0.589551520 0.044093800
0.592789550 0.595352610 0.742513420
0.833944850 0.177051910 0.041006900
0.583820270 0.178483510 0.714750290
0.012268790 0.593621180 0.151040220
0.932998790 0.174836560 0.601607580
0.182661460 0.173422250 0.155862690
0.261994970 0.593570510 0.106502270
0.043959470 0.627359920 0.722444880
0.932829460 0.173546200 0.101285100
0.183374510 0.175161580 0.654577100
0.945652870 0.621312100 0.525414490
0.513502990 0.593974480 0.150716090
0.432943420 0.174490910 0.601349490
0.682904580 0.173568740 0.155653870
0.762620010 0.593567870 0.105015850
0.432803680 0.173512870 0.101222180
0.683130230 0.175055350 0.654651130
0.449760250 0.737978520 0.643726950
0.464320740 0.686299060 0.635230220
0.801557490 0.675410790 0.721236190
0.350589020 0.681051040 0.385880910
0.553099720 0.680673140 0.875984800
0.141322680 0.667461480 0.557095970
0.428095450 0.789679650 0.665781860
0.567678530 0.744808850 0.521494100
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)
0.84846112 0.30719171 0.06295645
0.84891198 0.38517203 0.44454681
0.09833637 0.30708090 0.19290913
0.09865930 0.38318959 0.31785369
0.85648644 0.54129085 0.43595340
0.10314857 0.53731023 0.30708771
0.84816612 0.45844129 0.06574539
0.84482580 0.22932306 0.44212108
0.09913381 0.45833259 0.19263388
0.09475550 0.22861977 0.31398418
0.34099478 0.65692537 0.52481818
0.84867134 0.30772716 0.56452271
0.84920323 0.38374165 0.93898692
0.09853866 0.30829189 0.69386158
0.09962223 0.38652889 0.81243935
0.85091630 0.53692573 0.94973337
0.09910858 0.53892805 0.82509880
0.85043521 0.46407550 0.56177723
0.84485478 0.22856084 0.94271161
0.09968283 0.46494036 0.69197936
0.09490020 0.22950853 0.81494258
0.34835413 0.30718134 0.06304607
0.34922325 0.38472573 0.44398830
0.59845361 0.30723513 0.19278392
0.59934172 0.38339011 0.31772063
0.35296161 0.53876969 0.43317961
0.60583955 0.53915731 0.30993344
0.35094578 0.45828533 0.06691753
0.34479508 0.22909294 0.44203413
0.60052452 0.45946052 0.19574079
0.59484550 0.22873587 0.31391303
0.34828021 0.30745278 0.56446983
0.34968637 0.38377424 0.93934130
0.59844298 0.30793512 0.69339768
0.59940029 0.38586134 0.81227069
0.35003167 0.53669105 0.95130799
0.59849227 0.53990039 0.82247574
0.35007252 0.46313920 0.56246325
0.34483026 0.22855744 0.94281620
0.60032811 0.46416356 0.69179342
0.59479015 0.22932176 0.81490799
0.60177128 0.65997591 0.74183263
0.34785198 0.59214998 0.52317125
0.11227190 0.58956828 0.21113473
0.33387485 0.17784014 0.54107147
0.08368846 0.17698421 0.21602465
0.36181647 0.58901340 0.04632808
0.11967527 0.59811560 0.75836725
0.33379054 0.17703555 0.04107783
0.08400034 0.17875295 0.71455056
0.85400130 0.59421161 0.52669214
0.61540685 0.58977096 0.20940037
0.83378033 0.17815738 0.54140547
0.58399272 0.17711887 0.21589158
0.86204389 0.58955152 0.04409380
0.59278955 0.59535261 0.74251342
0.83394485 0.17705191 0.04100690
0.58382027 0.17848351 0.71475029
0.01226879 0.59362118 0.15104022
0.93299879 0.17483656 0.60160758
0.18266146 0.17342225 0.15586269
0.26199497 0.59357051 0.10650227
0.04395947 0.62735992 0.72244488
0.93282946 0.17354620 0.10128510
0.18337451 0.17516158 0.65457710
0.94565287 0.62131210 0.52541449
0.51350299 0.59397448 0.15071609
0.43294342 0.17449091 0.60134949
0.68290458 0.17356874 0.15565387
0.76262001 0.59356787 0.10501585
0.43280368 0.17351287 0.10122218
0.68313023 0.17505535 0.65465113
0.44976025 0.73797852 0.64372695
0.46432074 0.68629906 0.63523022
0.80155749 0.67541079 0.72123619
0.35058902 0.68105104 0.38588091
0.55309972 0.68067314 0.87598480
0.14132268 0.66746148 0.55709597
0.42809545 0.78967965 0.66578186
0.56767853 0.74480885 0.52149410
position of ions in cartesian coordinates (Angst):
6.50184241 7.77999869 0.68227542
6.50529739 9.75494387 4.81766936
0.75356144 7.77719229 2.09060640
0.75603608 9.70473619 3.44466308
6.56334124 13.70884033 4.72454034
0.79043781 13.60802635 3.32798936
6.49958179 11.61057580 0.71249989
6.47398459 5.80788168 4.79138110
0.75967230 11.60782284 2.08762344
0.72612087 5.79007002 3.40272819
2.61307710 16.63742331 5.68759107
6.50345335 7.79355960 6.11787938
6.50752927 9.71871778 10.17604539
0.75511161 7.80786206 7.51955835
0.76341511 9.78930797 8.80461647
6.52065670 13.59828842 10.29250746
0.75947896 13.64899958 8.94181022
6.51697006 11.75326893 6.08812590
6.47420666 5.78857755 10.21641082
0.76387949 11.77517255 7.49916024
0.72722972 5.81257893 8.83174462
2.66947253 7.77973605 0.68324665
2.67613269 9.74364078 4.81161664
4.58600986 7.78109835 2.08924946
4.59281553 9.70981460 3.44322107
2.70478011 13.64498892 4.69448006
4.64260906 13.65480586 3.35882927
2.68933261 11.60662592 0.72520267
2.64219918 5.80205362 4.79043880
4.60187945 11.63638902 2.12129383
4.55836055 5.79301039 3.40195712
2.66890608 7.78661060 6.11730631
2.67968162 9.71954316 10.17988590
4.58592840 7.79882644 7.51453094
4.59326436 9.77240147 8.80278866
2.68232769 13.59234487 10.30957203
4.58630611 13.67362526 8.91338344
2.68264073 11.72955601 6.09556048
2.64246877 5.78849144 10.21754429
4.60037434 11.75549915 7.49714516
4.55793640 5.80784876 8.83136976
4.61143350 16.71468189 8.03943309
2.66562451 14.99690882 5.66974286
0.86035080 14.93152417 2.28812196
2.55851636 4.50401495 5.86373220
0.64131304 4.48233750 2.34111530
2.77263579 14.91747117 0.50206945
0.91708356 15.14799531 8.21862306
2.55787029 4.48363775 0.44517112
0.64370301 4.52713296 7.74377020
6.54429736 15.04912208 5.70789966
4.71592423 14.93665729 2.26932625
6.38934205 4.51204944 5.86735184
4.47519461 4.48574793 2.33967318
6.60592853 14.93109971 0.47785597
4.54260560 15.07801927 8.04681099
6.39060278 4.48405208 0.44440244
4.47387311 4.52030907 7.74593473
0.09401696 15.03416873 1.63686213
7.14966303 4.42794569 6.51977776
1.39975303 4.39212659 1.68912450
2.00769365 15.03288545 1.15419279
0.33686581 15.88864281 7.82932300
7.14836543 4.39526577 1.09765296
1.40521721 4.43617721 7.09382222
7.24663251 15.73547451 5.69405344
3.93502476 15.04311648 1.63334945
3.31768872 4.41919168 6.51698077
5.23316609 4.39583662 1.68686146
5.84403340 15.03281859 1.13808407
3.31661788 4.39442165 1.09697108
5.23489527 4.43348681 7.09462451
3.44655777 18.69019159 6.97623633
3.55813626 17.38134725 6.88415505
6.14241520 17.10558875 7.81622411
2.68659872 17.24843485 4.18189175
4.23845846 17.23886408 9.49327503
1.08296983 16.90426293 6.03739387
3.28053824 19.99958475 7.21525112
4.35017734 18.86317790 5.65156715
--------------------------------------------------------------------------------------------------------
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 810236. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9221. 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 2363
Maximum index for augmentation-charges 4209 (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) : 0.2088005E+04 (-0.1160452E+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 = 22668.23758172
-Hartree energ DENC = -36857.85748993
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.49904815
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.02448340
eigenvalues EBANDS = -531.98565515
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2088.00532107 eV
energy without entropy = 2087.98083767 energy(sigma->0) = 2087.99715994
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.2226630E+04 (-0.2134414E+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 = 22668.23758172
-Hartree energ DENC = -36857.85748993
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.49904815
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.00285335
eigenvalues EBANDS = -2758.58785717
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -138.62421769 eV
energy without entropy = -138.62136434 energy(sigma->0) = -138.62326657
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.3257663E+03 (-0.3221299E+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 = 22668.23758172
-Hartree energ DENC = -36857.85748993
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.49904815
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03123381
eigenvalues EBANDS = -3084.32573395
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -464.39047493 eV
energy without entropy = -464.35924112 energy(sigma->0) = -464.38006366
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.1251906E+02 (-0.1246798E+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 = 22668.23758172
-Hartree energ DENC = -36857.85748993
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.49904815
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03085569
eigenvalues EBANDS = -3096.84516911
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -476.90953197 eV
energy without entropy = -476.87867628 energy(sigma->0) = -476.89924674
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2152
total energy-change (2. order) :-0.4958924E+00 (-0.4956107E+00)
number of electron 325.9999883 magnetization
augmentation part 12.2507767 magnetization
Broyden mixing:
rms(total) = 0.42861E+01 rms(broyden)= 0.42830E+01
rms(prec ) = 0.44848E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22668.23758172
-Hartree energ DENC = -36857.85748993
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.49904815
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03090034
eigenvalues EBANDS = -3097.34101683
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.40542434 eV
energy without entropy = -477.37452400 energy(sigma->0) = -477.39512423
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) : 0.3019911E+02 (-0.1462193E+02)
number of electron 325.9999911 magnetization
augmentation part 8.4808067 magnetization
Broyden mixing:
rms(total) = 0.34859E+01 rms(broyden)= 0.34824E+01
rms(prec ) = 0.37111E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6524
0.6524
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22668.23758172
-Hartree energ DENC = -37250.26862598
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.21924031
PAW double counting = 19910.61485351 -19241.92532340
entropy T*S EENTRO = -0.00266174
eigenvalues EBANDS = -2694.96325616
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.20631753 eV
energy without entropy = -447.20365579 energy(sigma->0) = -447.20543028
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.4111053E+01 (-0.1079598E+02)
number of electron 325.9999905 magnetization
augmentation part 9.4565834 magnetization
Broyden mixing:
rms(total) = 0.19433E+01 rms(broyden)= 0.19391E+01
rms(prec ) = 0.20616E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8162
1.1800 0.4525
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22668.23758172
-Hartree energ DENC = -37276.62957473
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.26380081
PAW double counting = 24510.84308143 -23840.72053374
entropy T*S EENTRO = -0.02479915
eigenvalues EBANDS = -2674.16880104
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -451.31737048 eV
energy without entropy = -451.29257132 energy(sigma->0) = -451.30910409
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) : 0.6243807E+01 (-0.9094407E+00)
number of electron 325.9999904 magnetization
augmentation part 9.5097753 magnetization
Broyden mixing:
rms(total) = 0.12054E+01 rms(broyden)= 0.12050E+01
rms(prec ) = 0.13176E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1782
0.5200 0.9571 2.0576
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22668.23758172
-Hartree energ DENC = -37314.36519728
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.66468277
PAW double counting = 29605.98440801 -28936.62210284
entropy T*S EENTRO = 0.02182401
eigenvalues EBANDS = -2633.87663456
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.07356395 eV
energy without entropy = -445.09538796 energy(sigma->0) = -445.08083862
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2088
total energy-change (2. order) :-0.4213927E+01 (-0.3533514E+01)
number of electron 325.9999904 magnetization
augmentation part 7.5385762 magnetization
Broyden mixing:
rms(total) = 0.31542E+01 rms(broyden)= 0.31513E+01
rms(prec ) = 0.35973E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9005
1.9354 1.0090 0.4670 0.1907
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22668.23758172
-Hartree energ DENC = -37328.27022147
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.48368798
PAW double counting = 35111.78805539 -34443.51562803
entropy T*S EENTRO = 0.03467191
eigenvalues EBANDS = -2628.92751250
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -449.28749079 eV
energy without entropy = -449.32216270 energy(sigma->0) = -449.29904809
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) : 0.5100567E+01 (-0.3094426E+01)
number of electron 325.9999912 magnetization
augmentation part 9.0247394 magnetization
Broyden mixing:
rms(total) = 0.89163E+00 rms(broyden)= 0.88315E+00
rms(prec ) = 0.95472E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7951
1.9492 1.0196 0.4834 0.2615 0.2615
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22668.23758172
-Hartree energ DENC = -37335.25308050
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.04837405
PAW double counting = 34581.50853983 -33912.55223064
entropy T*S EENTRO = 0.02193751
eigenvalues EBANDS = -2616.07991953
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.18692335 eV
energy without entropy = -444.20886086 energy(sigma->0) = -444.19423585
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.5923158E+00 (-0.3653551E+00)
number of electron 325.9999894 magnetization
augmentation part 8.9106772 magnetization
Broyden mixing:
rms(total) = 0.86039E+00 rms(broyden)= 0.85420E+00
rms(prec ) = 0.91342E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6985
1.9488 1.0160 0.4964 0.3105 0.3105 0.1090
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22668.23758172
-Hartree energ DENC = -37335.34519064
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.31369407
PAW double counting = 34699.33022848 -34030.37217891
entropy T*S EENTRO = -0.04783305
eigenvalues EBANDS = -2615.59278346
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.59460758 eV
energy without entropy = -443.54677453 energy(sigma->0) = -443.57866323
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) : 0.1335543E+00 (-0.2481353E+00)
number of electron 325.9999914 magnetization
augmentation part 9.0221350 magnetization
Broyden mixing:
rms(total) = 0.78930E+00 rms(broyden)= 0.78363E+00
rms(prec ) = 0.83270E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6863
1.9591 0.9758 0.5201 0.5201 0.4675 0.2594 0.1022
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22668.23758172
-Hartree energ DENC = -37337.61089206
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.45286371
PAW double counting = 34734.62629989 -34065.61311628
entropy T*S EENTRO = 0.00845195
eigenvalues EBANDS = -2613.44411642
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.46105328 eV
energy without entropy = -443.46950523 energy(sigma->0) = -443.46387060
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) : 0.2070463E+00 (-0.2114742E-01)
number of electron 325.9999905 magnetization
augmentation part 9.0099446 magnetization
Broyden mixing:
rms(total) = 0.47910E+00 rms(broyden)= 0.47784E+00
rms(prec ) = 0.51478E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8312
1.8814 1.1458 1.1458 1.1227 0.5072 0.3735 0.3735 0.0996
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22668.23758172
-Hartree energ DENC = -37341.63108153
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.76017699
PAW double counting = 34744.20782057 -34075.15942668
entropy T*S EENTRO = -0.07504744
eigenvalues EBANDS = -2609.47590484
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.25400700 eV
energy without entropy = -443.17895956 energy(sigma->0) = -443.22899118
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) :-0.9196232E-01 (-0.4842445E+00)
number of electron 325.9999892 magnetization
augmentation part 9.1587604 magnetization
Broyden mixing:
rms(total) = 0.71895E+00 rms(broyden)= 0.71168E+00
rms(prec ) = 0.75855E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7819
2.0094 1.0287 1.0287 0.8360 0.8360 0.4602 0.3692 0.3692 0.0999
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22668.23758172
-Hartree energ DENC = -37352.72631252
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.65058150
PAW double counting = 34661.86735013 -33992.56529309
entropy T*S EENTRO = -0.02194135
eigenvalues EBANDS = -2599.66980992
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.34596932 eV
energy without entropy = -443.32402797 energy(sigma->0) = -443.33865553
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) : 0.2825433E+00 (-0.2725765E-01)
number of electron 325.9999894 magnetization
augmentation part 9.0562174 magnetization
Broyden mixing:
rms(total) = 0.64280E+00 rms(broyden)= 0.64246E+00
rms(prec ) = 0.67929E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8237
2.0605 1.2372 1.2372 1.0966 0.6757 0.6757 0.4635 0.3456 0.3456 0.0999
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22668.23758172
-Hartree energ DENC = -37350.13342448
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.70754336
PAW double counting = 34741.82618778 -34072.46409261
entropy T*S EENTRO = -0.02954185
eigenvalues EBANDS = -2602.08955414
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.06342601 eV
energy without entropy = -443.03388416 energy(sigma->0) = -443.05357873
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2184
total energy-change (2. order) : 0.7249481E-01 (-0.9010592E-01)
number of electron 325.9999905 magnetization
augmentation part 9.0756510 magnetization
Broyden mixing:
rms(total) = 0.18117E+00 rms(broyden)= 0.16629E+00
rms(prec ) = 0.18229E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8724
2.3789 1.7265 1.0493 0.8808 0.8808 0.6953 0.6953 0.4561 0.3666 0.3666
0.0999
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22668.23758172
-Hartree energ DENC = -37346.19413077
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.57583785
PAW double counting = 34783.42815021 -34114.00588151
entropy T*S EENTRO = -0.06842045
eigenvalues EBANDS = -2605.84594246
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.99093120 eV
energy without entropy = -442.92251075 energy(sigma->0) = -442.96812438
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.9513062E-01 (-0.1427418E-01)
number of electron 325.9999903 magnetization
augmentation part 9.1439332 magnetization
Broyden mixing:
rms(total) = 0.14259E+00 rms(broyden)= 0.14187E+00
rms(prec ) = 0.15054E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8702
2.3630 1.4586 1.4586 0.9606 0.9606 0.6593 0.6593 0.6170 0.4788 0.3631
0.3631 0.0999
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22668.23758172
-Hartree energ DENC = -37347.80942274
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.76463556
PAW double counting = 34726.57182187 -34057.02777194
entropy T*S EENTRO = -0.07100768
eigenvalues EBANDS = -2604.63377282
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.08606181 eV
energy without entropy = -443.01505413 energy(sigma->0) = -443.06239259
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.2821306E-03 (-0.6138196E-02)
number of electron 325.9999907 magnetization
augmentation part 9.1343597 magnetization
Broyden mixing:
rms(total) = 0.60468E-01 rms(broyden)= 0.56312E-01
rms(prec ) = 0.61336E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8995
2.5273 1.6104 1.6104 0.9015 0.9015 0.8361 0.7015 0.7015 0.6110 0.4601
0.3662 0.3662 0.0999
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22668.23758172
-Hartree energ DENC = -37346.91179049
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.75350390
PAW double counting = 34746.80403360 -34077.24565402
entropy T*S EENTRO = -0.05898087
eigenvalues EBANDS = -2605.54691199
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.08634394 eV
energy without entropy = -443.02736308 energy(sigma->0) = -443.06668365
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.1476980E-01 (-0.5943005E-03)
number of electron 325.9999908 magnetization
augmentation part 9.1410354 magnetization
Broyden mixing:
rms(total) = 0.10215E+00 rms(broyden)= 0.10160E+00
rms(prec ) = 0.10795E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9671
2.5510 1.9490 1.9490 0.9796 0.9796 0.9175 0.9175 0.6446 0.6446 0.7030
0.4747 0.3650 0.3650 0.0999
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22668.23758172
-Hartree energ DENC = -37346.71587109
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.76842479
PAW double counting = 34754.00964910 -34084.43592063
entropy T*S EENTRO = -0.05626001
eigenvalues EBANDS = -2605.79059183
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.10111374 eV
energy without entropy = -443.04485373 energy(sigma->0) = -443.08236040
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) : 0.2145631E-02 (-0.2225923E-03)
number of electron 325.9999907 magnetization
augmentation part 9.1318981 magnetization
Broyden mixing:
rms(total) = 0.76740E-01 rms(broyden)= 0.76717E-01
rms(prec ) = 0.82685E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9768
2.5557 2.3359 1.2738 1.2738 1.0057 1.0057 0.9661 0.9661 0.6670 0.6670
0.6320 0.4724 0.3652 0.3652 0.0999
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22668.23758172
-Hartree energ DENC = -37346.50239280
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.79574703
PAW double counting = 34746.23770575 -34076.66215909
entropy T*S EENTRO = -0.06040184
eigenvalues EBANDS = -2606.02692308
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.09896811 eV
energy without entropy = -443.03856626 energy(sigma->0) = -443.07883416
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) :-0.1349353E-02 (-0.8486524E-03)
number of electron 325.9999907 magnetization
augmentation part 9.1507648 magnetization
Broyden mixing:
rms(total) = 0.31973E-01 rms(broyden)= 0.31476E-01
rms(prec ) = 0.34152E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9786
2.7562 2.4105 1.7693 1.0982 1.0982 0.8766 0.8766 0.7645 0.7645 0.7528
0.7528 0.0999 0.3652 0.3652 0.4609 0.4463
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22668.23758172
-Hartree energ DENC = -37346.37999968
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.78346622
PAW double counting = 34724.72535608 -34055.14316860
entropy T*S EENTRO = -0.06400686
eigenvalues EBANDS = -2606.14142055
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.10031746 eV
energy without entropy = -443.03631060 energy(sigma->0) = -443.07898184
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.3922980E-02 (-0.1531217E-03)
number of electron 325.9999907 magnetization
augmentation part 9.1448172 magnetization
Broyden mixing:
rms(total) = 0.33297E-01 rms(broyden)= 0.33287E-01
rms(prec ) = 0.35595E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0200
2.4399 2.4303 2.4303 1.2350 1.2350 1.0404 1.0404 0.8514 0.8514 0.6498
0.6498 0.6643 0.3652 0.3652 0.4773 0.5153 0.0999
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22668.23758172
-Hartree energ DENC = -37346.12704647
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.78412399
PAW double counting = 34728.47624417 -34058.89493439
entropy T*S EENTRO = -0.06261507
eigenvalues EBANDS = -2606.39946860
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.10424044 eV
energy without entropy = -443.04162537 energy(sigma->0) = -443.08336875
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.2520575E-02 (-0.5217499E-03)
number of electron 325.9999905 magnetization
augmentation part 9.1405122 magnetization
Broyden mixing:
rms(total) = 0.36026E-01 rms(broyden)= 0.35066E-01
rms(prec ) = 0.37008E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0289
2.7667 2.7667 1.9787 1.1789 1.1789 0.9988 0.9988 1.0509 1.0509 0.6815
0.6815 0.7031 0.7031 0.0999 0.3652 0.3652 0.4757 0.4757
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22668.23758172
-Hartree energ DENC = -37346.12028401
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.79694740
PAW double counting = 34729.38687648 -34059.81544386
entropy T*S EENTRO = -0.06632192
eigenvalues EBANDS = -2606.40799104
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.10676102 eV
energy without entropy = -443.04043910 energy(sigma->0) = -443.08465371
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) :-0.1511535E-02 (-0.5462911E-04)
number of electron 325.9999905 magnetization
augmentation part 9.1433643 magnetization
Broyden mixing:
rms(total) = 0.23374E-01 rms(broyden)= 0.23371E-01
rms(prec ) = 0.24715E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0628
2.9945 2.7459 1.7860 1.7860 1.3425 1.3425 0.9888 0.9888 0.9764 0.7372
0.7372 0.6463 0.6463 0.0999 0.6654 0.3652 0.3652 0.4819 0.4972
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22668.23758172
-Hartree energ DENC = -37345.84721820
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.79038132
PAW double counting = 34725.90742762 -34056.33353089
entropy T*S EENTRO = -0.06526940
eigenvalues EBANDS = -2606.67951893
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.10827255 eV
energy without entropy = -443.04300315 energy(sigma->0) = -443.08651609
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) :-0.6587663E-03 (-0.1310403E-04)
number of electron 325.9999905 magnetization
augmentation part 9.1447933 magnetization
Broyden mixing:
rms(total) = 0.19614E-01 rms(broyden)= 0.19610E-01
rms(prec ) = 0.20847E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1347
4.3049 2.4400 1.9643 1.8199 1.8199 0.9695 0.9695 1.0290 1.0290 0.9531
0.7503 0.7503 0.7714 0.6613 0.6613 0.0999 0.3652 0.3652 0.4851 0.4851
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22668.23758172
-Hartree energ DENC = -37345.69222334
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.78950209
PAW double counting = 34723.00961020 -34053.43550116
entropy T*S EENTRO = -0.06508874
eigenvalues EBANDS = -2606.83468629
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.10893132 eV
energy without entropy = -443.04384257 energy(sigma->0) = -443.08723507
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) :-0.7224527E-03 (-0.1440237E-04)
number of electron 325.9999906 magnetization
augmentation part 9.1432017 magnetization
Broyden mixing:
rms(total) = 0.14464E-01 rms(broyden)= 0.14453E-01
rms(prec ) = 0.15295E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1966
4.9021 2.4520 1.9239 1.9239 1.7689 1.7689 1.0092 1.0092 1.0897 1.0897
0.8530 0.7469 0.7469 0.7473 0.6499 0.6499 0.0999 0.3652 0.3652 0.4837
0.4837
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22668.23758172
-Hartree energ DENC = -37345.55329422
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.79358952
PAW double counting = 34726.65734111 -34057.08615305
entropy T*S EENTRO = -0.06450919
eigenvalues EBANDS = -2606.97608386
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.10965377 eV
energy without entropy = -443.04514458 energy(sigma->0) = -443.08815071
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1712
total energy-change (2. order) :-0.4113765E-03 (-0.9492813E-05)
number of electron 325.9999906 magnetization
augmentation part 9.1440111 magnetization
Broyden mixing:
rms(total) = 0.80359E-02 rms(broyden)= 0.79923E-02
rms(prec ) = 0.85074E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2340
5.5037 2.3449 2.3449 2.3610 1.7485 1.7485 1.0282 1.0282 0.9259 0.9259
0.9261 0.9261 0.7482 0.7482 0.6572 0.6572 0.7262 0.0999 0.3652 0.3652
0.4841 0.4841
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22668.23758172
-Hartree energ DENC = -37345.42349970
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.79124245
PAW double counting = 34726.81616238 -34057.24623782
entropy T*S EENTRO = -0.06409416
eigenvalues EBANDS = -2607.10309424
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.11006515 eV
energy without entropy = -443.04597099 energy(sigma->0) = -443.08870043
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1360
total energy-change (2. order) :-0.2787475E-03 (-0.7522567E-05)
number of electron 325.9999906 magnetization
augmentation part 9.1445908 magnetization
Broyden mixing:
rms(total) = 0.21850E-02 rms(broyden)= 0.19434E-02
rms(prec ) = 0.21733E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2765
5.9337 2.3585 2.3585 2.4373 2.4373 1.2426 1.2426 1.1251 1.1251 0.9897
0.9897 0.8785 0.8785 0.7499 0.7499 0.7569 0.6541 0.6541 0.0999 0.3652
0.3652 0.4839 0.4839
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22668.23758172
-Hartree energ DENC = -37345.32346655
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.78872982
PAW double counting = 34726.85013968 -34057.27952075
entropy T*S EENTRO = -0.06370962
eigenvalues EBANDS = -2607.20197240
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.11034389 eV
energy without entropy = -443.04663427 energy(sigma->0) = -443.08910735
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1392
total energy-change (2. order) :-0.1474832E-03 (-0.2340722E-05)
number of electron 325.9999906 magnetization
augmentation part 9.1447101 magnetization
Broyden mixing:
rms(total) = 0.20764E-02 rms(broyden)= 0.20268E-02
rms(prec ) = 0.21935E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2863
6.3633 2.5312 2.5312 2.3396 2.3396 1.4009 1.4009 1.0149 1.0149 0.9754
0.9754 0.8671 0.8671 0.0999 0.9153 0.7485 0.7485 0.6549 0.6549 0.7291
0.3652 0.3652 0.4840 0.4840
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22668.23758172
-Hartree energ DENC = -37345.26210779
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.78725968
PAW double counting = 34727.67824773 -34058.10690584
entropy T*S EENTRO = -0.06354509
eigenvalues EBANDS = -2607.26289600
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.11049138 eV
energy without entropy = -443.04694628 energy(sigma->0) = -443.08930968
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 992
total energy-change (2. order) :-0.3588078E-04 (-0.2430365E-06)
number of electron 325.9999906 magnetization
augmentation part 9.1446978 magnetization
Broyden mixing:
rms(total) = 0.23340E-02 rms(broyden)= 0.23297E-02
rms(prec ) = 0.25035E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3252
6.9587 2.7397 2.7397 2.2892 2.2892 1.4229 1.4229 0.9689 0.9689 1.0040
1.0040 1.0818 1.0818 0.0999 1.0001 0.7482 0.7482 0.6543 0.6543 0.7771
0.7771 0.3652 0.3652 0.4840 0.4840
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22668.23758172
-Hartree energ DENC = -37345.23982023
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.78746168
PAW double counting = 34728.13222249 -34058.56111448
entropy T*S EENTRO = -0.06346678
eigenvalues EBANDS = -2607.28526588
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.11052726 eV
energy without entropy = -443.04706048 energy(sigma->0) = -443.08937167
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1056
total energy-change (2. order) :-0.1770411E-04 (-0.4252567E-06)
number of electron 325.9999906 magnetization
augmentation part 9.1444531 magnetization
Broyden mixing:
rms(total) = 0.13167E-02 rms(broyden)= 0.13116E-02
rms(prec ) = 0.14240E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3549
7.1790 3.2459 2.5956 2.3176 2.3176 1.5141 1.5141 1.1039 1.1039 1.1991
1.1991 0.9990 0.9990 0.0999 0.8623 0.8623 0.8801 0.7480 0.7480 0.6542
0.6542 0.7325 0.3652 0.3652 0.4840 0.4840
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22668.23758172
-Hartree energ DENC = -37345.21602098
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.78774257
PAW double counting = 34728.71936591 -34059.14844581
entropy T*S EENTRO = -0.06345414
eigenvalues EBANDS = -2607.30918845
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.11054496 eV
energy without entropy = -443.04709082 energy(sigma->0) = -443.08939358
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 952
total energy-change (2. order) :-0.1735840E-04 (-0.4358780E-06)
number of electron 325.9999906 magnetization
augmentation part 9.1441707 magnetization
Broyden mixing:
rms(total) = 0.67369E-03 rms(broyden)= 0.63923E-03
rms(prec ) = 0.68938E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3800
7.3719 3.5147 2.5786 2.0616 2.0616 2.1091 2.1091 1.1750 1.1750 1.0654
1.0654 0.9920 0.9920 1.0339 0.0999 0.8809 0.8809 0.7504 0.7504 0.3652
0.3652 0.6544 0.6544 0.8285 0.7556 0.4840 0.4840
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22668.23758172
-Hartree energ DENC = -37345.19512670
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.78812251
PAW double counting = 34729.06423778 -34059.49340838
entropy T*S EENTRO = -0.06346734
eigenvalues EBANDS = -2607.33037612
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.11056232 eV
energy without entropy = -443.04709498 energy(sigma->0) = -443.08940654
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 960
total energy-change (2. order) :-0.8088347E-05 (-0.9016432E-07)
number of electron 325.9999906 magnetization
augmentation part 9.1441707 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22668.23758172
-Hartree energ DENC = -37345.17552343
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.78819195
PAW double counting = 34728.96494021 -34059.39403642
entropy T*S EENTRO = -0.06340369
eigenvalues EBANDS = -2607.35019496
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.11057041 eV
energy without entropy = -443.04716672 energy(sigma->0) = -443.08943585
--------------------------------------------------------------------------------------------------------
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 -89.8756 2 -89.9096 3 -89.8739 4 -89.8823 5 -90.0223
6 -90.0113 7 -89.7320 8 -90.2111 9 -89.7457 10 -90.2035
11 -90.6459 12 -89.8465 13 -89.8908 14 -89.8562 15 -89.9403
16 -89.9978 17 -90.0230 18 -89.8692 19 -90.1987 20 -89.8769
21 -90.2076 22 -89.8735 23 -89.9207 24 -89.8761 25 -89.8731
26 -90.1418 27 -90.0316 28 -89.7170 29 -90.2133 30 -89.7396
31 -90.2062 32 -89.8495 33 -89.8916 34 -89.8542 35 -89.9358
36 -89.9838 37 -90.1673 38 -89.9019 39 -90.1980 40 -89.9064
41 -90.2095 42 -90.5633 43 -76.7099 44 -76.8093 45 -76.9852
46 -76.9883 47 -76.7279 48 -76.2489 49 -76.9877 50 -76.9868
51 -76.5129 52 -76.7969 53 -76.9813 54 -76.9877 55 -76.7599
56 -76.7173 57 -76.9889 58 -76.9829 59 -39.9954 60 -40.2886
61 -40.3209 62 -39.9046 63 -39.8805 64 -40.3180 65 -40.2924
66 -40.3532 67 -39.9276 68 -40.2968 69 -40.3175 70 -39.9060
71 -40.3200 72 -40.2875 73 -36.3159 74 -68.8718 75 -80.8804
76 -80.3361 77 -80.6062 78 -81.0944 79 -77.3716 80 -78.3001
E-fermi : -0.9138 XC(G=0): -5.5470 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4230 2.00000
2 -25.2298 2.00000
3 -24.6516 2.00000
4 -24.3367 2.00000
5 -21.7270 2.00000
6 -21.6837 2.00000
7 -21.5865 2.00000
8 -21.4149 2.00000
9 -21.1967 2.00000
10 -21.1964 2.00000
11 -21.1935 2.00000
12 -21.1901 2.00000
13 -21.0206 2.00000
14 -20.9599 2.00000
15 -20.7992 2.00000
16 -20.7577 2.00000
17 -20.7376 2.00000
18 -20.6967 2.00000
19 -20.6741 2.00000
20 -20.4216 2.00000
21 -20.3315 2.00000
22 -20.1954 2.00000
23 -15.9492 2.00000
24 -12.3974 2.00000
25 -11.7168 2.00000
26 -11.4026 2.00000
27 -11.3203 2.00000
28 -10.9720 2.00000
29 -10.9702 2.00000
30 -10.7655 2.00000
31 -10.6522 2.00000
32 -10.4701 2.00000
33 -10.4579 2.00000
34 -10.3353 2.00000
35 -10.3327 2.00000
36 -10.2306 2.00000
37 -10.2225 2.00000
38 -10.1063 2.00000
39 -10.0634 2.00000
40 -10.0565 2.00000
41 -9.7537 2.00000
42 -9.7052 2.00000
43 -9.6534 2.00000
44 -9.6357 2.00000
45 -9.5088 2.00000
46 -9.3680 2.00000
47 -9.3069 2.00000
48 -9.1767 2.00000
49 -9.1074 2.00000
50 -8.9076 2.00000
51 -8.8689 2.00000
52 -8.7413 2.00000
53 -8.7046 2.00000
54 -8.5021 2.00000
55 -8.3770 2.00000
56 -8.1583 2.00000
57 -8.1291 2.00000
58 -8.0027 2.00000
59 -7.8408 2.00000
60 -7.8180 2.00000
61 -7.7035 2.00000
62 -7.6580 2.00000
63 -7.6235 2.00000
64 -7.5512 2.00000
65 -7.1799 2.00000
66 -7.1117 2.00000
67 -7.0761 2.00000
68 -6.9965 2.00000
69 -6.9790 2.00000
70 -6.9560 2.00000
71 -6.9131 2.00000
72 -6.8968 2.00000
73 -6.8418 2.00000
74 -6.7420 2.00000
75 -6.6916 2.00000
76 -6.5951 2.00000
77 -6.5078 2.00000
78 -6.3654 2.00000
79 -6.3345 2.00000
80 -6.2617 2.00000
81 -6.0219 2.00000
82 -5.8728 2.00000
83 -5.8314 2.00000
84 -5.8145 2.00000
85 -5.7425 2.00000
86 -5.7211 2.00000
87 -5.6889 2.00000
88 -5.6284 2.00000
89 -5.5805 2.00000
90 -5.5481 2.00000
91 -5.3843 2.00000
92 -5.3752 2.00000
93 -5.2321 2.00000
94 -5.1547 2.00000
95 -5.1031 2.00000
96 -5.0288 2.00000
97 -5.0118 2.00000
98 -5.0098 2.00000
99 -4.9110 2.00000
100 -4.8683 2.00000
101 -4.7912 2.00000
102 -4.7574 2.00000
103 -4.7237 2.00000
104 -4.7105 2.00000
105 -4.6900 2.00000
106 -4.6501 2.00000
107 -4.6455 2.00000
108 -4.5697 2.00000
109 -4.5453 2.00000
110 -4.5000 2.00000
111 -4.4840 2.00000
112 -4.4660 2.00000
113 -4.4134 2.00000
114 -4.3901 2.00000
115 -4.3760 2.00000
116 -4.2243 2.00000
117 -4.2080 2.00000
118 -4.1436 2.00000
119 -4.1355 2.00000
120 -4.0949 2.00000
121 -3.9993 2.00000
122 -3.9686 2.00000
123 -3.7853 2.00000
124 -3.7569 2.00000
125 -3.7367 2.00000
126 -3.7162 2.00000
127 -3.6311 2.00000
128 -3.5610 2.00000
129 -3.5230 2.00000
130 -3.5034 2.00000
131 -3.4726 2.00000
132 -3.4432 2.00000
133 -3.4054 2.00000
134 -3.2290 2.00000
135 -3.1813 2.00000
136 -2.7419 2.00000
137 -2.6696 2.00000
138 -2.6516 2.00000
139 -2.5659 2.00000
140 -2.4858 2.00000
141 -2.3670 2.00000
142 -2.3529 2.00000
143 -2.3464 2.00000
144 -2.3284 2.00000
145 -2.2748 2.00000
146 -2.2641 2.00000
147 -2.2623 2.00000
148 -2.2012 2.00000
149 -2.1777 2.00000
150 -2.1352 2.00000
151 -2.1129 2.00000
152 -1.9952 2.00000
153 -1.9762 2.00000
154 -1.8824 2.00000
155 -1.8398 2.00000
156 -1.7631 2.00000
157 -1.6817 2.00000
158 -1.4679 2.00064
159 -1.2853 2.02465
160 -1.2573 2.03560
161 -1.0163 1.75383
162 -0.9871 1.57645
163 -0.9052 0.92739
164 -0.6947 -0.06482
165 0.2696 -0.00000
166 0.5948 -0.00000
167 0.6036 -0.00000
168 0.6697 -0.00000
169 0.6739 -0.00000
170 0.6774 -0.00000
171 0.8438 -0.00000
172 0.8754 -0.00000
173 0.9265 -0.00000
174 0.9572 -0.00000
175 1.0248 -0.00000
176 1.1733 -0.00000
177 1.1939 -0.00000
178 1.3413 -0.00000
179 1.5024 -0.00000
180 1.5595 -0.00000
181 1.6547 -0.00000
182 1.6656 -0.00000
183 2.0364 -0.00000
184 2.0476 -0.00000
185 2.1091 -0.00000
186 2.1845 -0.00000
187 2.2067 -0.00000
188 2.2430 -0.00000
189 2.3710 -0.00000
190 2.3979 -0.00000
191 2.4334 -0.00000
192 2.4508 -0.00000
193 2.4849 -0.00000
194 2.5089 -0.00000
195 2.5218 -0.00000
196 2.7716 -0.00000
197 2.7779 -0.00000
198 2.8552 -0.00000
199 2.9512 -0.00000
200 3.1244 -0.00000
201 3.1445 -0.00000
202 3.1483 -0.00000
203 3.1568 -0.00000
204 3.1729 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.4217 2.00000
2 -25.2299 2.00000
3 -24.6511 2.00000
4 -24.3361 2.00000
5 -21.5700 2.00000
6 -21.5683 2.00000
7 -21.5369 2.00000
8 -21.5353 2.00000
9 -21.4204 2.00000
10 -21.4144 2.00000
11 -21.4018 2.00000
12 -20.8781 2.00000
13 -20.8761 2.00000
14 -20.8382 2.00000
15 -20.8355 2.00000
16 -20.7923 2.00000
17 -20.7474 2.00000
18 -20.6741 2.00000
19 -20.5946 2.00000
20 -20.5646 2.00000
21 -20.3308 2.00000
22 -20.1967 2.00000
23 -15.9484 2.00000
24 -11.8695 2.00000
25 -11.8629 2.00000
26 -11.2432 2.00000
27 -11.2275 2.00000
28 -11.0215 2.00000
29 -10.9756 2.00000
30 -10.8599 2.00000
31 -10.8521 2.00000
32 -10.7725 2.00000
33 -10.6632 2.00000
34 -10.5781 2.00000
35 -10.5483 2.00000
36 -10.3833 2.00000
37 -10.3304 2.00000
38 -10.3176 2.00000
39 -10.2770 2.00000
40 -9.7819 2.00000
41 -9.7495 2.00000
42 -9.7073 2.00000
43 -9.6055 2.00000
44 -9.5782 2.00000
45 -9.4638 2.00000
46 -9.4123 2.00000
47 -9.4089 2.00000
48 -9.3664 2.00000
49 -9.3008 2.00000
50 -8.7626 2.00000
51 -8.7056 2.00000
52 -8.6883 2.00000
53 -8.4878 2.00000
54 -8.4792 2.00000
55 -8.3884 2.00000
56 -8.3016 2.00000
57 -8.0888 2.00000
58 -7.9950 2.00000
59 -7.8322 2.00000
60 -7.5627 2.00000
61 -7.5569 2.00000
62 -7.4986 2.00000
63 -7.4537 2.00000
64 -7.3914 2.00000
65 -7.3398 2.00000
66 -7.1831 2.00000
67 -6.9595 2.00000
68 -6.9332 2.00000
69 -6.8960 2.00000
70 -6.8687 2.00000
71 -6.7037 2.00000
72 -6.6647 2.00000
73 -6.4949 2.00000
74 -6.4708 2.00000
75 -6.3870 2.00000
76 -6.1223 2.00000
77 -6.0570 2.00000
78 -6.0141 2.00000
79 -5.9488 2.00000
80 -5.9052 2.00000
81 -5.8831 2.00000
82 -5.8265 2.00000
83 -5.7812 2.00000
84 -5.7222 2.00000
85 -5.6638 2.00000
86 -5.6168 2.00000
87 -5.5244 2.00000
88 -5.4712 2.00000
89 -5.4399 2.00000
90 -5.4242 2.00000
91 -5.3881 2.00000
92 -5.3652 2.00000
93 -5.3093 2.00000
94 -5.2633 2.00000
95 -5.2114 2.00000
96 -5.1454 2.00000
97 -5.0441 2.00000
98 -5.0356 2.00000
99 -4.9925 2.00000
100 -4.9702 2.00000
101 -4.9523 2.00000
102 -4.9285 2.00000
103 -4.8816 2.00000
104 -4.8638 2.00000
105 -4.7325 2.00000
106 -4.7312 2.00000
107 -4.6788 2.00000
108 -4.6072 2.00000
109 -4.5918 2.00000
110 -4.5321 2.00000
111 -4.5288 2.00000
112 -4.4906 2.00000
113 -4.4707 2.00000
114 -4.3808 2.00000
115 -4.3473 2.00000
116 -4.3045 2.00000
117 -4.2767 2.00000
118 -4.2029 2.00000
119 -4.1852 2.00000
120 -4.0692 2.00000
121 -4.0553 2.00000
122 -3.9915 2.00000
123 -3.9474 2.00000
124 -3.9261 2.00000
125 -3.8543 2.00000
126 -3.8292 2.00000
127 -3.7769 2.00000
128 -3.7033 2.00000
129 -3.6452 2.00000
130 -3.5250 2.00000
131 -3.4420 2.00000
132 -3.4151 2.00000
133 -3.3804 2.00000
134 -3.3526 2.00000
135 -3.2858 2.00000
136 -3.2682 2.00000
137 -3.1272 2.00000
138 -3.1196 2.00000
139 -3.1050 2.00000
140 -3.0389 2.00000
141 -2.9346 2.00000
142 -2.8800 2.00000
143 -2.7415 2.00000
144 -2.6857 2.00000
145 -2.6448 2.00000
146 -2.3578 2.00000
147 -2.3533 2.00000
148 -2.2614 2.00000
149 -2.2452 2.00000
150 -2.2108 2.00000
151 -2.1960 2.00000
152 -2.1677 2.00000
153 -2.0679 2.00000
154 -2.0644 2.00000
155 -1.9626 2.00000
156 -1.9374 2.00000
157 -1.8995 2.00000
158 -1.8818 2.00000
159 -1.8464 2.00000
160 -1.7276 2.00000
161 -1.7145 2.00000
162 -1.2835 2.02529
163 -0.9939 1.62114
164 -0.9093 0.96168
165 0.3447 -0.00000
166 0.3494 -0.00000
167 0.8055 -0.00000
168 0.8087 -0.00000
169 1.5147 -0.00000
170 1.5358 -0.00000
171 1.5768 -0.00000
172 1.5892 -0.00000
173 1.6063 -0.00000
174 1.6213 -0.00000
175 1.7610 -0.00000
176 1.7666 -0.00000
177 1.9464 -0.00000
178 1.9656 -0.00000
179 2.1531 -0.00000
180 2.1632 -0.00000
181 2.2274 -0.00000
182 2.2352 -0.00000
183 2.3291 -0.00000
184 2.3362 -0.00000
185 2.3581 -0.00000
186 2.3650 -0.00000
187 2.3687 -0.00000
188 2.3814 -0.00000
189 2.5625 -0.00000
190 2.5771 -0.00000
191 2.6089 -0.00000
192 2.6468 -0.00000
193 2.7850 -0.00000
194 2.8086 -0.00000
195 3.2949 -0.00000
196 3.3009 -0.00000
197 3.3840 -0.00000
198 3.3967 -0.00000
199 3.4537 -0.00000
200 3.4626 -0.00000
201 3.4821 -0.00000
202 3.4996 -0.00000
203 3.5726 -0.00000
204 3.6062 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.4226 2.00000
2 -25.2292 2.00000
3 -24.6512 2.00000
4 -24.3362 2.00000
5 -21.7099 2.00000
6 -21.7017 2.00000
7 -21.5862 2.00000
8 -21.4145 2.00000
9 -21.1963 2.00000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
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Hartree 33018.06322-27761.02500 32088.01793 79.98615 -58.11765 -25.91494
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Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
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Total -0.7149758 -26.1259903 -20.1481410 0.2320126 1.3567036 -2.9538184
in kB -0.5446380 -19.9016610 -15.3479914 0.1767372 1.0334788 -2.2500925
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VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
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0.259E+02 0.621E+03 0.501E+02 -.495E+02 -.643E+03 -.563E+02 0.236E+02 0.210E+02 0.620E+01 0.720E-04 0.176E-02 0.505E-04
0.261E+02 0.623E+03 -.499E+02 -.499E+02 -.644E+03 0.564E+02 0.238E+02 0.210E+02 -.647E+01 0.602E-04 0.118E-02 -.437E-03
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0.261E+02 0.624E+03 0.506E+02 -.498E+02 -.645E+03 -.570E+02 0.238E+02 0.210E+02 0.643E+01 0.661E-04 0.101E-02 0.782E-04
0.260E+02 0.620E+03 -.504E+02 -.496E+02 -.640E+03 0.563E+02 0.237E+02 0.208E+02 -.596E+01 0.749E-04 0.152E-02 0.304E-03
0.404E+02 -.862E+02 0.308E+02 -.455E+02 0.872E+02 -.353E+02 0.510E+01 -.942E+00 0.447E+01 -.110E-03 -.287E-03 -.425E-04
-.412E+02 0.109E+03 -.309E+02 0.464E+02 -.110E+03 0.355E+02 -.527E+01 0.821E+00 -.467E+01 -.256E-05 0.283E-03 0.214E-04
-.417E+02 0.110E+03 0.312E+02 0.470E+02 -.111E+03 -.359E+02 -.530E+01 0.871E+00 0.470E+01 0.157E-04 0.179E-03 -.569E-04
0.409E+02 -.849E+02 -.289E+02 -.459E+02 0.859E+02 0.333E+02 0.504E+01 -.103E+01 -.442E+01 0.306E-04 -.252E-03 0.489E-04
0.354E+02 -.121E+03 0.194E+01 -.386E+02 0.125E+03 -.373E+01 0.379E+01 -.529E+01 0.271E+01 0.981E-04 -.142E-03 -.136E-03
-.415E+02 0.110E+03 -.311E+02 0.468E+02 -.110E+03 0.358E+02 -.529E+01 0.860E+00 -.470E+01 0.188E-04 0.169E-03 -.102E-04
-.412E+02 0.109E+03 0.304E+02 0.465E+02 -.110E+03 -.350E+02 -.527E+01 0.869E+00 0.465E+01 0.179E-04 0.269E-03 0.337E-04
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0.375E+02 -.828E+02 0.285E+02 -.427E+02 0.838E+02 -.328E+02 0.514E+01 -.962E+00 0.432E+01 -.128E-03 -.267E-03 -.628E-04
-.412E+02 0.109E+03 -.310E+02 0.465E+02 -.110E+03 0.357E+02 -.527E+01 0.829E+00 -.468E+01 -.725E-06 0.275E-03 0.248E-04
-.415E+02 0.110E+03 0.312E+02 0.468E+02 -.111E+03 -.359E+02 -.529E+01 0.868E+00 0.470E+01 -.512E-05 0.178E-03 -.441E-04
0.339E+02 -.843E+02 -.331E+02 -.389E+02 0.852E+02 0.375E+02 0.497E+01 -.927E+00 -.442E+01 0.722E-05 -.254E-03 0.561E-04
-.416E+02 0.110E+03 -.311E+02 0.469E+02 -.111E+03 0.358E+02 -.530E+01 0.863E+00 -.470E+01 0.154E-04 0.165E-03 -.122E-04
-.412E+02 0.109E+03 0.305E+02 0.464E+02 -.110E+03 -.352E+02 -.527E+01 0.839E+00 0.466E+01 0.860E-05 0.267E-03 0.376E-04
0.179E+02 -.106E+03 -.237E+02 -.184E+02 0.108E+03 0.241E+02 0.322E-01 -.940E+00 0.745E-01 -.610E-03 -.124E-02 0.106E-02
0.247E+02 -.468E+03 -.434E+02 -.278E+02 0.477E+03 0.458E+02 0.302E+01 -.826E+01 -.228E+01 -.105E-02 -.587E-02 0.263E-02
-.217E+03 -.756E+03 -.681E+02 0.261E+03 0.770E+03 0.612E+02 -.430E+02 -.145E+02 0.685E+01 -.137E-02 -.307E-02 0.356E-03
0.653E+01 -.755E+03 0.350E+03 -.427E+01 0.775E+03 -.391E+03 -.198E+01 -.206E+02 0.425E+02 -.150E-02 -.492E-02 0.712E-03
0.511E+02 -.782E+03 -.335E+03 -.630E+02 0.800E+03 0.379E+03 0.118E+02 -.175E+02 -.440E+02 -.957E-03 -.231E-02 -.261E-02
0.211E+03 -.738E+03 0.244E+02 -.252E+03 0.750E+03 -.146E+02 0.397E+02 -.122E+02 -.952E+01 0.178E-02 -.282E-02 0.161E-02
0.819E+02 -.830E+03 -.122E+03 -.834E+02 0.849E+03 0.124E+03 0.146E+01 -.200E+02 -.172E+01 -.236E-02 0.658E-03 0.423E-02
-.178E+03 -.816E+03 0.245E+03 0.182E+03 0.822E+03 -.250E+03 -.319E+01 -.586E+01 0.393E+01 -.119E-02 -.438E-02 0.256E-02
-----------------------------------------------------------------------------------------------
-.920E+02 0.222E+02 0.259E+02 -.284E-13 -.114E-12 0.000E+00 0.920E+02 -.221E+02 -.259E+02 -.822E-02 -.259E-01 0.117E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50184 7.78000 0.68228 -0.000679 -0.002143 -0.011057
6.50530 9.75494 4.81767 0.002740 -0.009857 0.015797
0.75356 7.77719 2.09061 0.000448 -0.006799 0.011913
0.75604 9.70474 3.44466 -0.006410 0.000784 -0.013306
6.56334 13.70884 4.72454 0.011212 0.226072 0.181513
0.79044 13.60803 3.32799 -0.000720 0.037330 -0.070910
6.49958 11.61058 0.71250 -0.017023 -0.004048 0.014433
6.47398 5.80788 4.79138 0.004102 0.011468 -0.001851
0.75967 11.60782 2.08762 0.001688 -0.003186 -0.001638
0.72612 5.79007 3.40273 0.003110 0.005693 0.000870
2.61308 16.63742 5.68759 0.186232 0.615064 -1.076076
6.50345 7.79356 6.11788 0.005179 -0.001068 -0.007940
6.50753 9.71872 10.17605 -0.001062 0.009538 0.017125
0.75511 7.80786 7.51956 0.003834 -0.006215 0.019524
0.76342 9.78931 8.80462 -0.002776 -0.028939 -0.018374
6.52066 13.59829 10.29251 -0.207624 0.019418 0.091836
0.75948 13.64900 8.94181 0.024916 1.362778 -0.512099
6.51697 11.75327 6.08813 -0.011903 -0.014666 0.008019
6.47421 5.78858 10.21641 0.006441 0.005787 -0.007091
0.76388 11.77517 7.49916 -0.028043 -0.184606 -0.065137
0.72723 5.81258 8.83174 0.006670 0.008139 -0.002723
2.66947 7.77974 0.68325 0.001601 -0.003623 -0.011259
2.67613 9.74364 4.81162 -0.008971 -0.004293 0.011280
4.58601 7.78110 2.08925 -0.002071 -0.002390 0.016282
4.59282 9.70981 3.44322 0.001429 0.006695 -0.003128
2.70478 13.64499 4.69448 0.015113 0.404577 0.205990
4.64261 13.65481 3.35883 0.028508 -0.018317 -0.145236
2.68933 11.60663 0.72520 0.021838 0.011490 0.014508
2.64220 5.80205 4.79044 0.005628 0.008325 -0.004835
4.60188 11.63639 2.12129 0.003204 -0.051658 -0.026460
4.55836 5.79301 3.40196 0.004722 0.007898 0.004342
2.66891 7.78661 6.11731 0.002047 0.000604 -0.009888
2.67968 9.71954 10.17989 -0.000650 0.008262 0.020706
4.58593 7.79883 7.51453 0.004382 -0.002163 0.012698
4.59326 9.77240 8.80279 -0.003312 -0.001882 -0.016356
2.68233 13.59234 10.30957 0.044237 0.030042 0.038484
4.58631 13.67363 8.91338 -0.032995 0.129379 0.004062
2.68264 11.72956 6.09556 0.005815 0.005235 0.040445
2.64247 5.78849 10.21754 0.005091 0.003948 -0.006942
4.60037 11.75550 7.49715 0.001378 0.015247 0.010520
4.55794 5.80785 8.83137 0.006244 0.006357 0.000900
4.61143 16.71468 8.03943 -0.005508 0.020125 -0.042672
2.66562 14.99691 5.66974 0.444947 -0.056524 -0.373459
0.86035 14.93152 2.28812 -0.018370 -0.050487 0.039251
2.55852 4.50401 5.86373 0.004156 0.000683 0.010424
0.64131 4.48234 2.34112 0.000510 -0.005174 -0.013361
2.77264 14.91747 0.50207 0.000002 -0.079623 -0.042420
0.91708 15.14800 8.21862 -0.532658 0.555024 -0.325235
2.55787 4.48364 0.44517 0.000064 -0.004337 0.010638
0.64370 4.52713 7.74377 -0.000747 -0.008554 -0.012384
6.54430 15.04912 5.70790 -0.003128 -0.111088 -0.107766
4.71592 14.93666 2.26933 -0.064600 -0.038335 0.138052
6.38934 4.51205 5.86735 0.002376 -0.000421 0.009212
4.47519 4.48575 2.33967 0.001516 -0.001374 -0.011340
6.60593 14.93110 0.47786 0.052167 -0.062591 -0.058012
4.54261 15.07802 8.04681 0.004865 -0.117432 0.060662
6.39060 4.48405 0.44440 0.000043 -0.002363 0.011942
4.47387 4.52031 7.74593 0.000832 -0.006978 -0.012725
0.09402 15.03417 1.63686 0.007022 -0.000407 0.010174
7.14966 4.42795 6.51978 -0.000453 -0.005930 -0.004447
1.39975 4.39213 1.68912 -0.000433 -0.005736 0.002994
2.00769 15.03289 1.15419 0.009333 0.010765 -0.020799
0.33687 15.88864 7.82932 0.673667 -1.608458 0.914967
7.14837 4.39527 1.09765 0.000364 -0.007549 -0.004991
1.40522 4.43618 7.09382 0.000478 -0.007935 0.002052
7.24663 15.73547 5.69405 -0.082016 -0.079036 -0.146046
3.93502 15.04312 1.63335 0.016283 -0.003782 0.030689
3.31769 4.41919 6.51698 0.001803 -0.006144 -0.004413
5.23317 4.39584 1.68686 -0.001062 -0.005475 0.004797
5.84403 15.03282 1.13808 -0.015724 0.012807 -0.009657
3.31662 4.39442 1.09697 -0.000691 -0.006057 -0.002504
5.23490 4.43349 7.09462 0.000674 -0.008940 0.002978
3.44656 18.69019 6.97624 -0.424880 1.034788 0.467965
3.55814 17.38135 6.88416 -0.102067 0.338492 0.129684
6.14242 17.10559 7.81622 0.233653 0.043760 -0.046769
2.68660 17.24843 4.18189 0.279796 -0.760651 0.936135
4.23846 17.23886 9.49328 -0.019553 0.017659 0.132130
1.08297 16.90426 6.03739 -1.225639 0.250202 0.270856
3.28054 19.99958 7.21525 -0.064007 -1.683263 0.112337
4.35018 18.86318 5.65157 0.743412 -0.143938 -0.787878
-----------------------------------------------------------------------------------
total drift: 0.002164 -0.005340 0.034564
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -443.1105704099 eV
energy without entropy= -443.0471667203 energy(sigma->0) = -443.08943585
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 11.4 %
volume of typ 2: 1.2 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.724 0.925 0.057 1.706
2 0.724 0.926 0.061 1.711
3 0.724 0.925 0.057 1.706
4 0.723 0.932 0.062 1.718
5 0.704 0.921 0.162 1.787
6 0.709 0.929 0.152 1.790
7 0.726 0.940 0.059 1.725
8 0.706 0.915 0.149 1.770
9 0.726 0.939 0.060 1.724
10 0.706 0.917 0.149 1.772
11 0.627 0.942 0.471 2.039
12 0.725 0.926 0.057 1.708
13 0.723 0.931 0.062 1.716
14 0.725 0.924 0.057 1.706
15 0.724 0.921 0.060 1.705
16 0.711 0.927 0.152 1.790
17 0.704 0.908 0.162 1.775
18 0.726 0.920 0.056 1.701
19 0.706 0.917 0.149 1.773
20 0.726 0.922 0.056 1.704
21 0.706 0.915 0.149 1.771
22 0.724 0.925 0.057 1.706
23 0.723 0.927 0.061 1.712
24 0.724 0.925 0.057 1.706
25 0.723 0.933 0.062 1.718
26 0.705 0.914 0.160 1.779
27 0.709 0.923 0.151 1.783
28 0.726 0.941 0.059 1.726
29 0.706 0.915 0.149 1.770
30 0.726 0.936 0.059 1.721
31 0.706 0.916 0.149 1.771
32 0.725 0.927 0.057 1.709
33 0.723 0.930 0.062 1.715
34 0.725 0.925 0.057 1.708
35 0.723 0.924 0.060 1.708
36 0.711 0.924 0.152 1.787
37 0.704 0.910 0.165 1.779
38 0.725 0.922 0.056 1.703
39 0.706 0.918 0.149 1.773
40 0.725 0.919 0.055 1.699
41 0.706 0.916 0.149 1.771
42 0.628 0.958 0.491 2.076
43 1.238 2.960 0.005 4.203
44 1.247 2.934 0.009 4.191
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.247 2.934 0.009 4.191
48 1.234 2.931 0.007 4.172
49 1.247 2.932 0.009 4.188
50 1.247 2.933 0.009 4.189
51 1.243 2.940 0.010 4.193
52 1.247 2.935 0.009 4.191
53 1.247 2.932 0.009 4.188
54 1.247 2.932 0.009 4.188
55 1.248 2.933 0.009 4.190
56 1.237 2.969 0.005 4.211
57 1.247 2.932 0.009 4.188
58 1.247 2.933 0.009 4.189
59 0.137 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.136 0.006 0.000 0.142
63 0.133 0.005 0.000 0.138
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.145 0.006 0.000 0.151
67 0.136 0.006 0.000 0.142
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.136 0.006 0.000 0.142
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.094 0.003 0.000 0.098
74 0.993 2.122 0.007 3.122
75 1.473 3.756 0.005 5.234
76 1.476 3.733 0.005 5.215
77 1.475 3.750 0.006 5.231
78 1.471 3.770 0.005 5.247
79 1.485 3.627 0.002 5.114
80 1.499 3.583 0.001 5.084
--------------------------------------------------
tot 61.77 110.27 4.99 177.02
total amount of memory used by VASP MPI-rank0 810236. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9221. 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): 849.325
User time (sec): 847.397
System time (sec): 1.928
Elapsed time (sec): 849.349
Maximum memory used (kb): 1580336.
Average memory used (kb): N/A
Minor page faults: 187020
Major page faults: 0
Voluntary context switches: 9321