./iterations/neb0_image04_iter40_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 17:12:16
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.848 0.307 0.063- 13 2.36 24 2.38 3 2.38 19 2.38
2 0.849 0.385 0.445- 12 2.35 25 2.36 4 2.36 18 2.37
3 0.098 0.307 0.193- 4 2.36 1 2.38 22 2.38 10 2.38
4 0.099 0.383 0.318- 9 2.34 3 2.36 2 2.36 23 2.36
5 0.856 0.541 0.437- 51 1.65 6 2.37 27 2.37 18 2.38
6 0.104 0.538 0.308- 44 1.68 9 2.36 26 2.36 5 2.37
7 0.849 0.459 0.065- 13 2.34 16 2.36 30 2.37 9 2.37
8 0.845 0.229 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.100 0.458 0.193- 4 2.34 6 2.36 28 2.36 7 2.37
10 0.095 0.229 0.314- 46 1.69 8 2.37 29 2.37 3 2.38
11 0.335 0.659 0.524- 76 1.59 78 1.63 43 1.65 74 1.68
12 0.849 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.849 0.384 0.939- 7 2.34 1 2.36 35 2.36 15 2.36
14 0.099 0.308 0.694- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.099 0.386 0.812- 13 2.36 33 2.36 14 2.36 20 2.38
16 0.849 0.538 0.949- 55 1.68 17 2.36 7 2.36 37 2.37
17 0.101 0.542 0.823- 48 1.66 36 2.36 16 2.36 20 2.39
18 0.850 0.464 0.562- 2 2.37 20 2.38 40 2.38 5 2.38
19 0.845 0.228 0.943- 57 1.69 41 2.37 21 2.37 1 2.38
20 0.099 0.465 0.694- 18 2.38 15 2.38 38 2.39 17 2.39
21 0.095 0.229 0.815- 50 1.69 39 2.36 19 2.37 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 2.36 25 2.36 4 2.36 38 2.38
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 24 2.36 2 2.36 23 2.36
26 0.355 0.540 0.434- 43 1.64 27 2.36 6 2.36 38 2.37
27 0.605 0.538 0.308- 52 1.68 26 2.36 30 2.36 5 2.37
28 0.350 0.458 0.066- 33 2.34 36 2.35 9 2.36 30 2.37
29 0.345 0.229 0.442- 45 1.69 31 2.37 10 2.37 32 2.39
30 0.601 0.459 0.194- 25 2.34 27 2.36 28 2.37 7 2.37
31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38
32 0.348 0.308 0.564- 23 2.36 14 2.37 34 2.37 29 2.39
33 0.349 0.384 0.939- 28 2.34 22 2.36 35 2.36 15 2.36
34 0.599 0.308 0.694- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.599 0.386 0.812- 13 2.36 34 2.36 33 2.36 40 2.38
36 0.348 0.537 0.951- 47 1.68 28 2.35 17 2.36 37 2.36
37 0.596 0.540 0.823- 56 1.63 36 2.36 16 2.37 40 2.38
38 0.349 0.464 0.563- 26 2.37 23 2.38 40 2.38 20 2.39
39 0.345 0.228 0.943- 49 1.69 21 2.36 41 2.37 22 2.38
40 0.600 0.464 0.693- 35 2.38 38 2.38 18 2.38 37 2.38
41 0.595 0.229 0.815- 58 1.69 19 2.37 39 2.37 34 2.39
42 0.603 0.660 0.741- 77 1.60 75 1.60 56 1.64 74 1.69
43 0.357 0.594 0.520- 26 1.64 11 1.65
44 0.111 0.590 0.212- 59 1.01 6 1.68
45 0.334 0.178 0.541- 68 1.01 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.362 0.589 0.047- 62 1.01 36 1.68
48 0.130 0.599 0.753- 63 0.98 17 1.66
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.084 0.179 0.714- 65 1.01 21 1.69
51 0.853 0.594 0.526- 66 0.98 5 1.65
52 0.614 0.590 0.211- 67 1.01 27 1.68
53 0.834 0.178 0.541- 60 1.01 8 1.69
54 0.584 0.177 0.216- 69 1.00 31 1.69
55 0.862 0.589 0.045- 70 1.01 16 1.68
56 0.595 0.595 0.744- 37 1.63 42 1.64
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.584 0.178 0.715- 72 1.01 41 1.69
59 0.012 0.594 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 0.263 0.594 0.106- 47 1.01
63 0.031 0.622 0.734- 48 0.98
64 0.933 0.173 0.101- 57 1.00
65 0.183 0.175 0.655- 50 1.01
66 0.941 0.622 0.520- 51 0.98
67 0.513 0.594 0.152- 52 1.01
68 0.433 0.174 0.601- 45 1.01
69 0.683 0.173 0.156- 54 1.00
70 0.762 0.594 0.105- 55 1.01
71 0.433 0.173 0.101- 49 1.00
72 0.683 0.175 0.655- 58 1.01
73 0.436 0.746 0.655- 79 0.92
74 0.465 0.685 0.633- 11 1.68 42 1.69
75 0.804 0.675 0.721- 42 1.60
76 0.362 0.679 0.386- 11 1.59
77 0.557 0.680 0.876- 42 1.60
78 0.128 0.669 0.551- 11 1.63
79 0.417 0.781 0.676- 73 0.92
80 0.596 0.747 0.508-
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)
0.848301190 0.307090780 0.062984720
0.848792470 0.385108590 0.444648550
0.098276940 0.307000970 0.193002790
0.098512980 0.383131420 0.317895800
0.855516350 0.541227320 0.436858490
0.104231840 0.537528700 0.307630730
0.849458780 0.458531600 0.064783090
0.844981220 0.229288780 0.442202970
0.099633460 0.458389740 0.193124940
0.094848800 0.228538490 0.313894200
0.334901330 0.658559540 0.524307080
0.848725400 0.307667700 0.564507810
0.849027420 0.383525490 0.938979030
0.098728540 0.308097180 0.693780930
0.099427130 0.386317630 0.812458640
0.849235180 0.537553790 0.948578760
0.100576180 0.541687470 0.823111660
0.850018650 0.464009380 0.562319660
0.844975260 0.228484610 0.942750130
0.099089740 0.465390480 0.693600620
0.095053310 0.229323400 0.814859640
0.348336350 0.307072130 0.063018490
0.348776800 0.385229860 0.444410160
0.598330350 0.307040490 0.192914960
0.599028260 0.383104200 0.317944220
0.354615170 0.540217500 0.434400150
0.605374860 0.538313560 0.308486220
0.350203730 0.458268140 0.066220360
0.344971970 0.229072040 0.442025900
0.600502770 0.458769980 0.194294710
0.595015430 0.228647370 0.313888800
0.348481760 0.307572790 0.564275600
0.349449960 0.383642890 0.939478130
0.598520700 0.307889730 0.693544290
0.599103890 0.385863330 0.812308170
0.348394740 0.536758010 0.951114660
0.596147950 0.540373220 0.822693020
0.349231450 0.464277180 0.562588630
0.345013710 0.228447210 0.942813190
0.599708280 0.464470150 0.692646350
0.594976470 0.229218290 0.814787680
0.602565030 0.659863300 0.740537760
0.356625430 0.593707390 0.519612920
0.111445450 0.589542340 0.211581910
0.333941800 0.177869260 0.541219900
0.083637970 0.176908690 0.215920480
0.362395200 0.588583300 0.046796610
0.129512330 0.599245530 0.752514930
0.333749430 0.176949600 0.041123930
0.083946480 0.178561110 0.714464780
0.853484490 0.593992690 0.526019920
0.614178410 0.589786410 0.211151200
0.833781510 0.178134230 0.541495650
0.583942200 0.177044780 0.215857430
0.861665670 0.589424870 0.044891450
0.595055210 0.595248490 0.743690780
0.833890810 0.176993860 0.041059510
0.583833750 0.178357500 0.714678060
0.011849060 0.593523060 0.151272210
0.933078410 0.174705240 0.601570560
0.182683090 0.173285590 0.155867760
0.262545170 0.593744210 0.106050850
0.031047610 0.622424800 0.734016800
0.932871560 0.173384770 0.101189520
0.183403390 0.174937440 0.654581840
0.941499820 0.621943640 0.520220530
0.513240970 0.593905210 0.151998630
0.433142620 0.174393680 0.601337170
0.682903760 0.173423480 0.155735140
0.761986110 0.594148250 0.105038020
0.432783160 0.173362010 0.101196060
0.683216680 0.174849910 0.654687170
0.435900470 0.746445000 0.655000710
0.465268910 0.684657840 0.632820510
0.804038840 0.674689560 0.720704140
0.362406640 0.678702400 0.386383170
0.556879770 0.680252400 0.876281280
0.128217610 0.668642240 0.551321650
0.416746380 0.781227280 0.676335830
0.596184710 0.746871860 0.507890640
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)
0.84830119 0.30709078 0.06298472
0.84879247 0.38510859 0.44464855
0.09827694 0.30700097 0.19300279
0.09851298 0.38313142 0.31789580
0.85551635 0.54122732 0.43685849
0.10423184 0.53752870 0.30763073
0.84945878 0.45853160 0.06478309
0.84498122 0.22928878 0.44220297
0.09963346 0.45838974 0.19312494
0.09484880 0.22853849 0.31389420
0.33490133 0.65855954 0.52430708
0.84872540 0.30766770 0.56450781
0.84902742 0.38352549 0.93897903
0.09872854 0.30809718 0.69378093
0.09942713 0.38631763 0.81245864
0.84923518 0.53755379 0.94857876
0.10057618 0.54168747 0.82311166
0.85001865 0.46400938 0.56231966
0.84497526 0.22848461 0.94275013
0.09908974 0.46539048 0.69360062
0.09505331 0.22932340 0.81485964
0.34833635 0.30707213 0.06301849
0.34877680 0.38522986 0.44441016
0.59833035 0.30704049 0.19291496
0.59902826 0.38310420 0.31794422
0.35461517 0.54021750 0.43440015
0.60537486 0.53831356 0.30848622
0.35020373 0.45826814 0.06622036
0.34497197 0.22907204 0.44202590
0.60050277 0.45876998 0.19429471
0.59501543 0.22864737 0.31388880
0.34848176 0.30757279 0.56427560
0.34944996 0.38364289 0.93947813
0.59852070 0.30788973 0.69354429
0.59910389 0.38586333 0.81230817
0.34839474 0.53675801 0.95111466
0.59614795 0.54037322 0.82269302
0.34923145 0.46427718 0.56258863
0.34501371 0.22844721 0.94281319
0.59970828 0.46447015 0.69264635
0.59497647 0.22921829 0.81478768
0.60256503 0.65986330 0.74053776
0.35662543 0.59370739 0.51961292
0.11144545 0.58954234 0.21158191
0.33394180 0.17786926 0.54121990
0.08363797 0.17690869 0.21592048
0.36239520 0.58858330 0.04679661
0.12951233 0.59924553 0.75251493
0.33374943 0.17694960 0.04112393
0.08394648 0.17856111 0.71446478
0.85348449 0.59399269 0.52601992
0.61417841 0.58978641 0.21115120
0.83378151 0.17813423 0.54149565
0.58394220 0.17704478 0.21585743
0.86166567 0.58942487 0.04489145
0.59505521 0.59524849 0.74369078
0.83389081 0.17699386 0.04105951
0.58383375 0.17835750 0.71467806
0.01184906 0.59352306 0.15127221
0.93307841 0.17470524 0.60157056
0.18268309 0.17328559 0.15586776
0.26254517 0.59374421 0.10605085
0.03104761 0.62242480 0.73401680
0.93287156 0.17338477 0.10118952
0.18340339 0.17493744 0.65458184
0.94149982 0.62194364 0.52022053
0.51324097 0.59390521 0.15199863
0.43314262 0.17439368 0.60133717
0.68290376 0.17342348 0.15573514
0.76198611 0.59414825 0.10503802
0.43278316 0.17336201 0.10119606
0.68321668 0.17484991 0.65468717
0.43590047 0.74644500 0.65500071
0.46526891 0.68465784 0.63282051
0.80403884 0.67468956 0.72070414
0.36240664 0.67870240 0.38638317
0.55687977 0.68025240 0.87628128
0.12821761 0.66864224 0.55132165
0.41674638 0.78122728 0.67633583
0.59618471 0.74687186 0.50789064
position of ions in cartesian coordinates (Angst):
6.50061685 7.77744251 0.68258179
6.50438158 9.75333717 4.81877194
0.75310602 7.77516797 2.09162142
0.75491482 9.70326297 3.44511944
6.55590734 13.70723135 4.73434904
0.79873901 13.61355936 3.33387420
6.50948758 11.61286301 0.70207119
6.47517559 5.80701350 4.79226856
0.76350117 11.60927023 2.09294519
0.72683584 5.78801151 3.40175306
2.56638238 16.67881062 5.68205215
6.50386761 7.79205370 6.11771791
6.50618202 9.71324326 10.17595988
0.75656667 7.80293080 7.51868432
0.76192004 9.78395756 8.80482552
6.50777411 13.61419480 10.27999465
0.77072532 13.71888520 8.92027507
6.51377792 11.75159436 6.09400436
6.47512991 5.78664693 10.21682827
0.75933459 11.78657237 7.51673026
0.72840302 5.80789029 8.83084578
2.66933628 7.77697018 0.68294776
2.67271150 9.75640848 4.81618845
4.58506531 7.77616886 2.09066958
4.59041346 9.70257359 3.44564418
2.71745151 13.68165645 4.70770737
4.63904809 13.63343688 3.34314537
2.68364620 11.60619057 0.71764726
2.64355470 5.80152430 4.79034961
4.60171278 11.61890027 2.10562229
4.55966274 5.79076902 3.40169454
2.67045058 7.78964999 6.11520139
2.67786999 9.71621656 10.18136876
4.58652398 7.79767688 7.51611979
4.59099302 9.77245187 8.80319484
2.66978373 13.59404071 10.30747686
4.56834136 13.68560024 8.91573816
2.67619552 11.75837672 6.09691926
2.64387456 5.78569973 10.21751167
4.59562452 11.76326391 7.50638858
4.55936419 5.80522826 8.83006593
4.61751608 16.71182991 8.02540024
2.73285633 15.03635210 5.63118031
0.85401763 14.93086721 2.29296817
2.55902941 4.50475245 5.86534077
0.64092613 4.48042486 2.33998638
2.77707066 14.90657837 0.50714703
0.99246594 15.17661214 8.15519995
2.55755526 4.48146096 0.44567072
0.64329027 4.52227438 7.74284058
6.54033700 15.04357767 5.70061464
4.70651057 14.93704858 2.28830045
6.38935109 4.51146314 5.86832915
4.47480747 4.48387151 2.33930309
6.60303020 14.92789214 0.48650032
4.55996758 15.07538231 8.05957034
6.39018867 4.48258190 0.44497259
4.47397641 4.51711772 7.74515195
0.09080053 15.03168372 1.63937627
7.15027316 4.42461985 6.51937657
1.39991879 4.38866551 1.68917944
2.01190989 15.03728461 1.14930063
0.23792094 15.76365497 7.95473091
7.14868805 4.39117736 1.09661714
1.40543852 4.43050059 7.09387359
7.21480727 15.75146902 5.63776514
3.93301688 15.04136213 1.64724867
3.31921521 4.41672922 6.51684726
5.23315980 4.39215774 1.68774220
5.83917576 15.04751741 1.13832433
3.31646063 4.39060094 1.09668801
5.23555774 4.42828379 7.09501508
3.34034889 18.90461536 7.09841299
3.56540218 17.33978139 6.85804040
6.16143003 17.08732273 7.81045815
2.77715832 17.18895272 4.18733487
4.26742537 17.22820833 9.49648806
0.98254437 16.93416710 5.97481606
3.19356918 19.78551834 7.32962724
4.56862305 18.91542610 5.50414292
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 38281
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 38132
k-point 3 : 0.0000 0.0000 0.5000 plane waves: 38176
k-point 4 : 0.5000 0.0000 0.5000 plane waves: 38184
maximum and minimum number of plane-waves per node : 38281 38132
maximum number of plane-waves: 38281
maximum index in each direction:
IXMAX= 12 IYMAX= 41 IZMAX= 17
IXMIN= -12 IYMIN= -41 IZMIN= -18
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 50 to avoid them
WARNING: aliasing errors must be expected set NGY to 168 to avoid them
WARNING: aliasing errors must be expected set NGZ to 72 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 810216. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9201. kBytes
fftplans : 75476. kBytes
grid : 187729. kBytes
one-center: 245. kBytes
wavefun : 507565. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 25 NGY = 83 NGZ = 35
(NGX = 80 NGY =252 NGZ =108)
gives a total of 72625 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 326.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2350
Maximum index for augmentation-charges 4210 (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) : 0.2090001E+04 (-0.1161314E+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 = 22709.47237272
-Hartree energ DENC = -36886.55579496
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.66351190
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00052101
eigenvalues EBANDS = -542.66654014
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2090.00142342 eV
energy without entropy = 2090.00090241 energy(sigma->0) = 2090.00124975
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) :-0.2230965E+04 (-0.2139823E+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 = 22709.47237272
-Hartree energ DENC = -36886.55579496
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.66351190
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.00984744
eigenvalues EBANDS = -2773.62144801
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -140.96385290 eV
energy without entropy = -140.95400546 energy(sigma->0) = -140.96057042
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.3249964E+03 (-0.3215412E+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 = 22709.47237272
-Hartree energ DENC = -36886.55579496
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.66351190
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02936214
eigenvalues EBANDS = -3098.59835243
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -465.96027201 eV
energy without entropy = -465.93090988 energy(sigma->0) = -465.95048464
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.1239502E+02 (-0.1234046E+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 = 22709.47237272
-Hartree energ DENC = -36886.55579496
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.66351190
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03087557
eigenvalues EBANDS = -3110.99185813
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -478.35529116 eV
energy without entropy = -478.32441558 energy(sigma->0) = -478.34499930
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.4759988E+00 (-0.4757595E+00)
number of electron 325.9999984 magnetization
augmentation part 12.2663887 magnetization
Broyden mixing:
rms(total) = 0.43023E+01 rms(broyden)= 0.42991E+01
rms(prec ) = 0.44989E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22709.47237272
-Hartree energ DENC = -36886.55579496
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.66351190
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03089454
eigenvalues EBANDS = -3111.46783792
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -478.83128992 eV
energy without entropy = -478.80039537 energy(sigma->0) = -478.82099174
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) : 0.3125224E+02 (-0.1463577E+02)
number of electron 325.9999961 magnetization
augmentation part 8.4245768 magnetization
Broyden mixing:
rms(total) = 0.38741E+01 rms(broyden)= 0.38720E+01
rms(prec ) = 0.41773E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5784
0.5784
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22709.47237272
-Hartree energ DENC = -37284.32468331
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.37056886
PAW double counting = 19936.64710856 -19267.90001580
entropy T*S EENTRO = -0.01976130
eigenvalues EBANDS = -2702.70651773
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.57905379 eV
energy without entropy = -447.55929249 energy(sigma->0) = -447.57246669
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.7022952E+01 (-0.3139072E+02)
number of electron 326.0000000 magnetization
augmentation part 9.4490554 magnetization
Broyden mixing:
rms(total) = 0.21106E+01 rms(broyden)= 0.21079E+01
rms(prec ) = 0.22290E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7728
1.1534 0.3922
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22709.47237272
-Hartree energ DENC = -37316.20389148
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.17301903
PAW double counting = 23910.70978619 -23240.68803976
entropy T*S EENTRO = -0.02936954
eigenvalues EBANDS = -2678.91775673
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -454.60200536 eV
energy without entropy = -454.57263582 energy(sigma->0) = -454.59221551
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) : 0.6053484E+01 (-0.9000741E+00)
number of electron 326.0000001 magnetization
augmentation part 9.5207247 magnetization
Broyden mixing:
rms(total) = 0.12863E+01 rms(broyden)= 0.12862E+01
rms(prec ) = 0.13974E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1528
0.4429 0.9580 2.0574
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22709.47237272
-Hartree energ DENC = -37360.31876501
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.50207948
PAW double counting = 29171.29713001 -28501.86045530
entropy T*S EENTRO = 0.01547159
eigenvalues EBANDS = -2632.53822937
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -448.54852167 eV
energy without entropy = -448.56399326 energy(sigma->0) = -448.55367887
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) : 0.2490618E+01 (-0.2214483E+01)
number of electron 325.9999991 magnetization
augmentation part 9.0207492 magnetization
Broyden mixing:
rms(total) = 0.91459E+00 rms(broyden)= 0.91051E+00
rms(prec ) = 0.98916E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9334
2.0467 0.9875 0.4266 0.2728
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22709.47237272
-Hartree energ DENC = -37388.99253602
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.60675644
PAW double counting = 35062.93603197 -34394.54552031
entropy T*S EENTRO = 0.01508685
eigenvalues EBANDS = -2606.43196940
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.05790354 eV
energy without entropy = -446.07299039 energy(sigma->0) = -446.06293249
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) : 0.8254355E+00 (-0.4226999E+00)
number of electron 325.9999984 magnetization
augmentation part 8.9216258 magnetization
Broyden mixing:
rms(total) = 0.10047E+01 rms(broyden)= 0.10035E+01
rms(prec ) = 0.10621E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8268
1.9968 0.9822 0.4318 0.3617 0.3617
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22709.47237272
-Hartree energ DENC = -37389.76744650
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.71009299
PAW double counting = 35209.02832761 -34540.52848574
entropy T*S EENTRO = 0.02443944
eigenvalues EBANDS = -2605.05364282
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.23246808 eV
energy without entropy = -445.25690753 energy(sigma->0) = -445.24061456
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) : 0.5494162E+00 (-0.5658232E-01)
number of electron 325.9999989 magnetization
augmentation part 9.0361504 magnetization
Broyden mixing:
rms(total) = 0.69141E+00 rms(broyden)= 0.69082E+00
rms(prec ) = 0.75129E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8834
1.7695 0.9124 0.9124 0.9327 0.4582 0.3151
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22709.47237272
-Hartree energ DENC = -37389.00153651
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.46070354
PAW double counting = 34901.10894182 -34232.35088645
entropy T*S EENTRO = 0.00465751
eigenvalues EBANDS = -2605.25917869
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.68305186 eV
energy without entropy = -444.68770937 energy(sigma->0) = -444.68460436
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.4222003E+00 (-0.1053006E+01)
number of electron 325.9999996 magnetization
augmentation part 9.4816534 magnetization
Broyden mixing:
rms(total) = 0.72195E+00 rms(broyden)= 0.71668E+00
rms(prec ) = 0.82768E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9081
2.1572 0.9663 0.9663 0.7632 0.7632 0.4429 0.2975
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22709.47237272
-Hartree energ DENC = -37387.53283716
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.91045606
PAW double counting = 33960.19518874 -33290.85221379
entropy T*S EENTRO = -0.01486520
eigenvalues EBANDS = -2607.16522773
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.10525215 eV
energy without entropy = -445.09038695 energy(sigma->0) = -445.10029709
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) : 0.8870664E+00 (-0.8878803E-01)
number of electron 325.9999983 magnetization
augmentation part 9.0287171 magnetization
Broyden mixing:
rms(total) = 0.51750E+00 rms(broyden)= 0.51321E+00
rms(prec ) = 0.55535E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8415
2.1301 0.8010 0.8010 0.8799 0.8799 0.5431 0.3851 0.3116
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22709.47237272
-Hartree energ DENC = -37389.53850960
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.19538723
PAW double counting = 34932.82124768 -34263.61570726
entropy T*S EENTRO = -0.05850058
eigenvalues EBANDS = -2605.37635019
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.21818578 eV
energy without entropy = -444.15968520 energy(sigma->0) = -444.19868559
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) : 0.1243572E+00 (-0.1293518E+00)
number of electron 325.9999993 magnetization
augmentation part 9.2480692 magnetization
Broyden mixing:
rms(total) = 0.13323E+00 rms(broyden)= 0.13067E+00
rms(prec ) = 0.16019E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9170
2.1479 1.7647 1.0352 0.6700 0.6700 0.7843 0.5016 0.3714 0.3077
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22709.47237272
-Hartree energ DENC = -37389.95711166
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.09677687
PAW double counting = 34798.58087035 -34129.23703380
entropy T*S EENTRO = -0.04261230
eigenvalues EBANDS = -2604.88896496
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.09382857 eV
energy without entropy = -444.05121627 energy(sigma->0) = -444.07962447
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.7068294E-01 (-0.4892597E-01)
number of electron 325.9999986 magnetization
augmentation part 9.2296415 magnetization
Broyden mixing:
rms(total) = 0.46058E+00 rms(broyden)= 0.45696E+00
rms(prec ) = 0.48486E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8965
2.1486 2.1486 0.7471 0.7471 0.8752 0.8752 0.5401 0.3955 0.3041 0.1840
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22709.47237272
-Hartree energ DENC = -37386.45882475
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.25255767
PAW double counting = 34663.75277131 -33994.27628276
entropy T*S EENTRO = -0.08649798
eigenvalues EBANDS = -2608.70248193
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.16451151 eV
energy without entropy = -444.07801352 energy(sigma->0) = -444.13567884
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) : 0.1202032E+00 (-0.2908745E-01)
number of electron 325.9999990 magnetization
augmentation part 9.2432484 magnetization
Broyden mixing:
rms(total) = 0.16394E+00 rms(broyden)= 0.16146E+00
rms(prec ) = 0.17799E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9029
1.9791 1.7060 1.7060 0.7546 0.7546 0.8075 0.8075 0.5109 0.3961 0.3061
0.2034
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22709.47237272
-Hartree energ DENC = -37384.72400299
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.22414549
PAW double counting = 34647.77537075 -33978.26310522
entropy T*S EENTRO = -0.07553739
eigenvalues EBANDS = -2610.33542588
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.04430832 eV
energy without entropy = -443.96877092 energy(sigma->0) = -444.01912919
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.3374642E-01 (-0.7192212E-02)
number of electron 325.9999989 magnetization
augmentation part 9.1931800 magnetization
Broyden mixing:
rms(total) = 0.42594E-01 rms(broyden)= 0.37338E-01
rms(prec ) = 0.41198E-01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0209
2.4981 2.1717 2.1717 0.7972 0.7972 0.9079 0.7340 0.7340 0.5317 0.4002
0.3061 0.2008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22709.47237272
-Hartree energ DENC = -37384.46555130
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.30132543
PAW double counting = 34747.97833528 -34078.51463261
entropy T*S EENTRO = -0.05485066
eigenvalues EBANDS = -2610.67692782
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.07805474 eV
energy without entropy = -444.02320408 energy(sigma->0) = -444.05977119
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.2273964E-01 (-0.1554997E-02)
number of electron 325.9999990 magnetization
augmentation part 9.2131303 magnetization
Broyden mixing:
rms(total) = 0.41430E-01 rms(broyden)= 0.41150E-01
rms(prec ) = 0.48479E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9818
2.5375 1.7901 1.7901 1.1896 1.0530 0.7865 0.7865 0.6989 0.6989 0.5241
0.4006 0.3060 0.2007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22709.47237272
-Hartree energ DENC = -37385.48051919
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.40727642
PAW double counting = 34847.76879518 -34178.33643519
entropy T*S EENTRO = -0.05455707
eigenvalues EBANDS = -2609.75960146
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.10079438 eV
energy without entropy = -444.04623731 energy(sigma->0) = -444.08260869
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.3227869E-04 (-0.6818965E-03)
number of electron 325.9999989 magnetization
augmentation part 9.1858744 magnetization
Broyden mixing:
rms(total) = 0.36234E-01 rms(broyden)= 0.35869E-01
rms(prec ) = 0.38663E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9574
2.5151 1.8762 1.8762 1.2828 0.9698 0.7951 0.7951 0.7196 0.7196 0.4699
0.4699 0.4076 0.3060 0.2005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22709.47237272
-Hartree energ DENC = -37384.34573362
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.40750726
PAW double counting = 34807.77468831 -34138.32200580
entropy T*S EENTRO = -0.06128864
eigenvalues EBANDS = -2610.90824110
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.10082666 eV
energy without entropy = -444.03953802 energy(sigma->0) = -444.08039712
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.9036786E-03 (-0.1137653E-03)
number of electron 325.9999989 magnetization
augmentation part 9.1907268 magnetization
Broyden mixing:
rms(total) = 0.19736E-01 rms(broyden)= 0.19710E-01
rms(prec ) = 0.21951E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0361
2.6514 2.3074 2.3074 1.1099 1.1099 0.7749 0.7749 0.9183 0.7385 0.7385
0.6602 0.5421 0.4015 0.3060 0.2006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22709.47237272
-Hartree energ DENC = -37383.94489309
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.40153567
PAW double counting = 34804.34313803 -34134.89245058
entropy T*S EENTRO = -0.05909904
eigenvalues EBANDS = -2611.30420826
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.10173034 eV
energy without entropy = -444.04263130 energy(sigma->0) = -444.08203066
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.4511946E-02 (-0.1649354E-03)
number of electron 325.9999989 magnetization
augmentation part 9.1936715 magnetization
Broyden mixing:
rms(total) = 0.25936E-01 rms(broyden)= 0.25548E-01
rms(prec ) = 0.27546E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0740
2.8454 2.3711 2.3711 1.3322 1.3322 0.7864 0.7864 0.9374 0.9374 0.7277
0.7277 0.5606 0.5606 0.4018 0.3060 0.2006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22709.47237272
-Hartree energ DENC = -37383.20066573
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.41109025
PAW double counting = 34809.35885481 -34139.91512103
entropy T*S EENTRO = -0.05212064
eigenvalues EBANDS = -2612.06252688
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.10624229 eV
energy without entropy = -444.05412165 energy(sigma->0) = -444.08886874
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.2206987E-02 (-0.1811522E-03)
number of electron 325.9999989 magnetization
augmentation part 9.2024411 magnetization
Broyden mixing:
rms(total) = 0.11417E-01 rms(broyden)= 0.11155E-01
rms(prec ) = 0.13408E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0802
3.2836 2.4272 1.9645 1.9645 1.0902 0.7846 0.7846 0.9357 0.9357 0.7237
0.7237 0.7137 0.5614 0.5614 0.4018 0.3060 0.2006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22709.47237272
-Hartree energ DENC = -37382.49591509
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.40173176
PAW double counting = 34787.68548003 -34118.23698819
entropy T*S EENTRO = -0.05749205
eigenvalues EBANDS = -2612.75951267
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.10844927 eV
energy without entropy = -444.05095722 energy(sigma->0) = -444.08928526
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.1413770E-02 (-0.3511422E-04)
number of electron 325.9999989 magnetization
augmentation part 9.2024078 magnetization
Broyden mixing:
rms(total) = 0.91008E-02 rms(broyden)= 0.90808E-02
rms(prec ) = 0.10571E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1111
3.9537 2.0934 2.0934 1.9069 1.1674 1.1674 1.1579 0.7865 0.7865 0.7407
0.7407 0.7025 0.7025 0.5455 0.5455 0.4018 0.3060 0.2006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22709.47237272
-Hartree energ DENC = -37382.11734861
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.39833597
PAW double counting = 34782.20652935 -34112.75651602
entropy T*S EENTRO = -0.05765004
eigenvalues EBANDS = -2613.13746062
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.10986304 eV
energy without entropy = -444.05221300 energy(sigma->0) = -444.09064636
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) :-0.8774546E-03 (-0.2304438E-04)
number of electron 325.9999989 magnetization
augmentation part 9.1991553 magnetization
Broyden mixing:
rms(total) = 0.41962E-02 rms(broyden)= 0.41539E-02
rms(prec ) = 0.45927E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1848
4.5418 2.6658 2.0326 2.0326 1.3883 1.3883 0.7856 0.7856 0.9307 0.9307
0.7408 0.7408 0.7673 0.7673 0.5523 0.5523 0.4018 0.3060 0.2006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22709.47237272
-Hartree energ DENC = -37381.90586112
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.40425693
PAW double counting = 34790.95482377 -34121.50712100
entropy T*S EENTRO = -0.05663244
eigenvalues EBANDS = -2613.35445357
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.11074050 eV
energy without entropy = -444.05410806 energy(sigma->0) = -444.09186302
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1584
total energy-change (2. order) :-0.7388100E-03 (-0.1056706E-04)
number of electron 325.9999989 magnetization
augmentation part 9.1996911 magnetization
Broyden mixing:
rms(total) = 0.59239E-02 rms(broyden)= 0.58840E-02
rms(prec ) = 0.64809E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2624
5.6457 2.8154 2.2333 2.2333 1.4019 1.4019 1.0150 1.0150 0.7854 0.7854
0.9704 0.7295 0.7295 0.7310 0.7310 0.5575 0.5575 0.4018 0.3060 0.2006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22709.47237272
-Hartree energ DENC = -37381.62466804
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.39876599
PAW double counting = 34791.53221271 -34122.08308566
entropy T*S EENTRO = -0.05776838
eigenvalues EBANDS = -2613.63118285
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.11147931 eV
energy without entropy = -444.05371093 energy(sigma->0) = -444.09222318
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1664
total energy-change (2. order) :-0.3039225E-03 (-0.1127284E-04)
number of electron 325.9999989 magnetization
augmentation part 9.1972474 magnetization
Broyden mixing:
rms(total) = 0.18198E-02 rms(broyden)= 0.17552E-02
rms(prec ) = 0.20696E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2703
6.0068 2.8092 2.2149 2.2149 1.3834 1.3834 1.1600 1.1600 0.7859 0.7859
0.8049 0.8049 0.7257 0.7257 0.8414 0.8414 0.5596 0.5596 0.4018 0.3060
0.2006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22709.47237272
-Hartree energ DENC = -37381.49322630
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.39799809
PAW double counting = 34794.53733698 -34125.08908653
entropy T*S EENTRO = -0.05694700
eigenvalues EBANDS = -2613.76210539
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.11178323 eV
energy without entropy = -444.05483623 energy(sigma->0) = -444.09280090
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1176
total energy-change (2. order) :-0.1010017E-03 (-0.1421558E-05)
number of electron 325.9999989 magnetization
augmentation part 9.1977278 magnetization
Broyden mixing:
rms(total) = 0.90283E-03 rms(broyden)= 0.89501E-03
rms(prec ) = 0.10316E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3255
6.6172 2.8627 2.4150 1.8236 1.8236 1.5595 1.2516 1.2516 1.0776 1.0776
0.7857 0.7857 0.8093 0.7326 0.7326 0.7640 0.7640 0.5599 0.5599 0.4018
0.3060 0.2006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22709.47237272
-Hartree energ DENC = -37381.48759774
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.39844107
PAW double counting = 34795.01457615 -34125.56670441
entropy T*S EENTRO = -0.05689829
eigenvalues EBANDS = -2613.76794793
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.11188423 eV
energy without entropy = -444.05498595 energy(sigma->0) = -444.09291814
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1200
total energy-change (2. order) :-0.9304424E-04 (-0.6717701E-06)
number of electron 325.9999989 magnetization
augmentation part 9.1976922 magnetization
Broyden mixing:
rms(total) = 0.64190E-03 rms(broyden)= 0.63414E-03
rms(prec ) = 0.70156E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3486
6.8751 3.0296 2.4654 2.1924 2.1924 1.4548 1.4548 1.0946 1.0946 0.7858
0.7858 0.9778 0.7277 0.7277 0.7952 0.7952 0.7706 0.7706 0.5598 0.5598
0.4018 0.3060 0.2006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22709.47237272
-Hartree energ DENC = -37381.46217703
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.39898026
PAW double counting = 34795.53855986 -34126.09075654
entropy T*S EENTRO = -0.05711354
eigenvalues EBANDS = -2613.79371721
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.11197728 eV
energy without entropy = -444.05486373 energy(sigma->0) = -444.09293943
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1016
total energy-change (2. order) :-0.3880185E-04 (-0.4829420E-06)
number of electron 325.9999989 magnetization
augmentation part 9.1981453 magnetization
Broyden mixing:
rms(total) = 0.75926E-03 rms(broyden)= 0.75429E-03
rms(prec ) = 0.84851E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3439
7.0147 3.0464 2.5360 2.0526 2.0526 1.4910 1.4910 1.1149 1.1149 0.7856
0.7856 1.0297 1.0297 0.9072 0.7300 0.7300 0.7624 0.7624 0.7896 0.5600
0.5600 0.4018 0.3060 0.2006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22709.47237272
-Hartree energ DENC = -37381.46048521
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.39900173
PAW double counting = 34795.63174107 -34126.18407637
entropy T*S EENTRO = -0.05706060
eigenvalues EBANDS = -2613.79538362
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.11201608 eV
energy without entropy = -444.05495547 energy(sigma->0) = -444.09299588
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 944
total energy-change (2. order) :-0.1449567E-04 (-0.2592342E-06)
number of electron 325.9999989 magnetization
augmentation part 9.1976757 magnetization
Broyden mixing:
rms(total) = 0.49190E-03 rms(broyden)= 0.48771E-03
rms(prec ) = 0.54863E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4098
7.3735 3.6324 2.5979 2.2624 2.2624 1.5744 1.5744 1.3957 1.3957 0.7857
0.7857 1.0416 1.0416 0.8816 0.8816 0.7276 0.7276 0.7708 0.7708 0.7329
0.5601 0.5601 0.4018 0.3060 0.2006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22709.47237272
-Hartree energ DENC = -37381.43496462
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.39877504
PAW double counting = 34795.01790542 -34125.57014908
entropy T*S EENTRO = -0.05707849
eigenvalues EBANDS = -2613.82076577
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.11203057 eV
energy without entropy = -444.05495208 energy(sigma->0) = -444.09300441
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1072
total energy-change (2. order) :-0.2344478E-04 (-0.3852803E-06)
number of electron 325.9999989 magnetization
augmentation part 9.1978431 magnetization
Broyden mixing:
rms(total) = 0.36592E-03 rms(broyden)= 0.36563E-03
rms(prec ) = 0.38796E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3700
7.4402 3.7553 2.2664 2.2664 2.0979 1.6856 1.6856 1.1842 1.1842 1.0977
1.0977 0.7857 0.7857 1.0495 0.7282 0.7282 0.7666 0.7666 0.8245 0.8245
0.2006 0.3060 0.4018 0.5601 0.5601 0.5716
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22709.47237272
-Hartree energ DENC = -37381.40965724
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.39832989
PAW double counting = 34794.35936567 -34124.91158570
entropy T*S EENTRO = -0.05707785
eigenvalues EBANDS = -2613.84567572
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.11205402 eV
energy without entropy = -444.05497617 energy(sigma->0) = -444.09302807
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.2454486E-05 (-0.5848234E-07)
number of electron 325.9999989 magnetization
augmentation part 9.1978431 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22709.47237272
-Hartree energ DENC = -37381.40567790
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.39825527
PAW double counting = 34794.42190869 -34124.97401344
entropy T*S EENTRO = -0.05704137
eigenvalues EBANDS = -2613.84973465
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.11205647 eV
energy without entropy = -444.05501510 energy(sigma->0) = -444.09304268
--------------------------------------------------------------------------------------------------------
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 -89.9287 2 -89.9591 3 -89.9273 4 -89.9264 5 -90.0676
6 -90.0825 7 -89.8017 8 -90.2648 9 -89.7932 10 -90.2583
11 -90.3939 12 -89.8972 13 -89.9296 14 -89.9072 15 -89.9850
16 -90.0784 17 -90.0536 18 -89.9111 19 -90.2553 20 -89.9312
21 -90.2669 22 -89.9250 23 -89.9721 24 -89.9272 25 -89.9264
26 -90.1396 27 -90.0751 28 -89.7682 29 -90.2697 30 -89.7914
31 -90.2569 32 -89.9031 33 -89.9284 34 -89.9055 35 -89.9791
36 -90.0126 37 -90.1503 38 -89.9352 39 -90.2549 40 -89.9443
41 -90.2662 42 -90.3509 43 -76.5760 44 -76.8435 45 -77.0382
46 -77.0396 47 -76.7861 48 -76.5432 49 -77.0395 50 -77.0411
51 -76.5315 52 -76.8112 53 -77.0318 54 -77.0366 55 -76.8255
56 -76.6919 57 -77.0394 58 -77.0361 59 -40.0420 60 -40.3412
61 -40.3740 62 -40.0145 63 -40.3828 64 -40.3709 65 -40.3458
66 -40.3140 67 -39.9836 68 -40.3487 69 -40.3708 70 -39.9850
71 -40.3734 72 -40.3411 73 -38.3743 74 -68.3031 75 -80.6884
76 -80.3261 77 -80.4077 78 -80.8934 79 -77.8659 80 -77.7147
E-fermi : -0.9790 XC(G=0): -5.5451 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.1032 2.00000
2 -25.0104 2.00000
3 -24.4306 2.00000
4 -24.4125 2.00000
5 -22.4606 2.00000
6 -21.7805 2.00000
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10 -21.2482 2.00000
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14 -21.0379 2.00000
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17 -20.7727 2.00000
18 -20.7530 2.00000
19 -20.7483 2.00000
20 -20.6017 2.00000
21 -20.4809 2.00000
22 -20.3979 2.00000
23 -15.3099 2.00000
24 -12.4319 2.00000
25 -11.7478 2.00000
26 -11.4358 2.00000
27 -11.3546 2.00000
28 -11.0027 2.00000
29 -10.9904 2.00000
30 -10.8013 2.00000
31 -10.6780 2.00000
32 -10.4925 2.00000
33 -10.4722 2.00000
34 -10.3657 2.00000
35 -10.3632 2.00000
36 -10.2509 2.00000
37 -10.2234 2.00000
38 -10.1352 2.00000
39 -10.1218 2.00000
40 -10.0974 2.00000
41 -9.7682 2.00000
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48 -9.2312 2.00000
49 -9.1392 2.00000
50 -8.9185 2.00000
51 -8.8960 2.00000
52 -8.7578 2.00000
53 -8.7258 2.00000
54 -8.5231 2.00000
55 -8.3626 2.00000
56 -8.1679 2.00000
57 -8.0533 2.00000
58 -7.9778 2.00000
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60 -7.8520 2.00000
61 -7.7404 2.00000
62 -7.7046 2.00000
63 -7.6278 2.00000
64 -7.5238 2.00000
65 -7.1999 2.00000
66 -7.1030 2.00000
67 -7.0516 2.00000
68 -6.9929 2.00000
69 -6.9448 2.00000
70 -6.9326 2.00000
71 -6.8878 2.00000
72 -6.8392 2.00000
73 -6.8257 2.00000
74 -6.7182 2.00000
75 -6.6320 2.00000
76 -6.5861 2.00000
77 -6.4621 2.00000
78 -6.3534 2.00000
79 -6.3080 2.00000
80 -6.2326 2.00000
81 -6.0180 2.00000
82 -5.9002 2.00000
83 -5.8075 2.00000
84 -5.7842 2.00000
85 -5.7581 2.00000
86 -5.7468 2.00000
87 -5.6572 2.00000
88 -5.6160 2.00000
89 -5.5878 2.00000
90 -5.5060 2.00000
91 -5.3825 2.00000
92 -5.3347 2.00000
93 -5.1945 2.00000
94 -5.1574 2.00000
95 -5.0990 2.00000
96 -5.0635 2.00000
97 -5.0622 2.00000
98 -4.9975 2.00000
99 -4.9201 2.00000
100 -4.8739 2.00000
101 -4.8268 2.00000
102 -4.7894 2.00000
103 -4.7640 2.00000
104 -4.7402 2.00000
105 -4.7020 2.00000
106 -4.6960 2.00000
107 -4.6628 2.00000
108 -4.5873 2.00000
109 -4.5721 2.00000
110 -4.5308 2.00000
111 -4.5086 2.00000
112 -4.4774 2.00000
113 -4.4475 2.00000
114 -4.4345 2.00000
115 -4.4079 2.00000
116 -4.2765 2.00000
117 -4.2389 2.00000
118 -4.1824 2.00000
119 -4.1776 2.00000
120 -4.1281 2.00000
121 -4.1162 2.00000
122 -4.0435 2.00000
123 -3.8145 2.00000
124 -3.8065 2.00000
125 -3.7802 2.00000
126 -3.7650 2.00000
127 -3.6551 2.00000
128 -3.6017 2.00000
129 -3.5683 2.00000
130 -3.5484 2.00000
131 -3.5091 2.00000
132 -3.5082 2.00000
133 -3.2676 2.00000
134 -3.2275 2.00000
135 -3.0425 2.00000
136 -2.7183 2.00000
137 -2.6927 2.00000
138 -2.6213 2.00000
139 -2.5263 2.00000
140 -2.4060 2.00000
141 -2.3998 2.00000
142 -2.3892 2.00000
143 -2.3628 2.00000
144 -2.3468 2.00000
145 -2.3172 2.00000
146 -2.3093 2.00000
147 -2.2987 2.00000
148 -2.2451 2.00000
149 -2.2048 2.00000
150 -2.1710 2.00000
151 -2.0805 2.00000
152 -2.0334 2.00000
153 -2.0175 2.00000
154 -1.9609 2.00000
155 -1.8702 2.00000
156 -1.8181 2.00000
157 -1.7104 2.00000
158 -1.5181 2.00092
159 -1.4424 2.00504
160 -1.2739 2.05753
161 -1.1046 1.86466
162 -1.0455 1.52990
163 -0.9577 0.82153
164 -0.7206 -0.06965
165 0.2363 -0.00000
166 0.5515 -0.00000
167 0.5600 -0.00000
168 0.6299 -0.00000
169 0.6332 -0.00000
170 0.6396 -0.00000
171 0.8145 -0.00000
172 0.8393 -0.00000
173 0.8805 -0.00000
174 0.9203 -0.00000
175 0.9845 -0.00000
176 1.1245 -0.00000
177 1.1438 -0.00000
178 1.2949 -0.00000
179 1.4838 -0.00000
180 1.5091 -0.00000
181 1.6202 -0.00000
182 1.6276 -0.00000
183 1.9915 -0.00000
184 1.9990 -0.00000
185 2.0655 -0.00000
186 2.1429 -0.00000
187 2.1749 -0.00000
188 2.2032 -0.00000
189 2.3251 -0.00000
190 2.3720 -0.00000
191 2.3890 -0.00000
192 2.4137 -0.00000
193 2.4461 -0.00000
194 2.4802 -0.00000
195 2.5001 -0.00000
196 2.7298 -0.00000
197 2.7332 -0.00000
198 2.7923 -0.00000
199 2.9065 -0.00000
200 3.0692 -0.00000
201 3.0976 -0.00000
202 3.1074 -0.00000
203 3.1109 -0.00000
204 3.1304 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.1013 2.00000
2 -25.0110 2.00000
3 -24.4301 2.00000
4 -24.4119 2.00000
5 -22.4599 2.00000
6 -21.6234 2.00000
7 -21.6213 2.00000
8 -21.5902 2.00000
9 -21.5881 2.00000
10 -21.4703 2.00000
11 -21.4556 2.00000
12 -20.9301 2.00000
13 -20.9277 2.00000
14 -20.8903 2.00000
15 -20.8873 2.00000
16 -20.8496 2.00000
17 -20.7996 2.00000
18 -20.7426 2.00000
19 -20.6586 2.00000
20 -20.6401 2.00000
21 -20.5843 2.00000
22 -20.3972 2.00000
23 -15.3091 2.00000
24 -11.9033 2.00000
25 -11.8978 2.00000
26 -11.2735 2.00000
27 -11.2561 2.00000
28 -11.0473 2.00000
29 -11.0105 2.00000
30 -10.8938 2.00000
31 -10.8862 2.00000
32 -10.7960 2.00000
33 -10.6842 2.00000
34 -10.6031 2.00000
35 -10.5747 2.00000
36 -10.4096 2.00000
37 -10.3651 2.00000
38 -10.3547 2.00000
39 -10.3034 2.00000
40 -9.7772 2.00000
41 -9.7630 2.00000
42 -9.7343 2.00000
43 -9.6411 2.00000
44 -9.6213 2.00000
45 -9.4753 2.00000
46 -9.4635 2.00000
47 -9.4606 2.00000
48 -9.3930 2.00000
49 -9.3228 2.00000
50 -8.7375 2.00000
51 -8.7288 2.00000
52 -8.6763 2.00000
53 -8.5268 2.00000
54 -8.5170 2.00000
55 -8.4312 2.00000
56 -8.3227 2.00000
57 -8.1008 2.00000
58 -7.8950 2.00000
59 -7.8028 2.00000
60 -7.6130 2.00000
61 -7.6053 2.00000
62 -7.5270 2.00000
63 -7.5085 2.00000
64 -7.3929 2.00000
65 -7.2770 2.00000
66 -7.0111 2.00000
67 -6.9389 2.00000
68 -6.8805 2.00000
69 -6.8052 2.00000
70 -6.7400 2.00000
71 -6.7296 2.00000
72 -6.6402 2.00000
73 -6.5673 2.00000
74 -6.4301 2.00000
75 -6.2632 2.00000
76 -6.1302 2.00000
77 -6.0869 2.00000
78 -6.0303 2.00000
79 -5.9825 2.00000
80 -5.9506 2.00000
81 -5.8884 2.00000
82 -5.8573 2.00000
83 -5.7297 2.00000
84 -5.6689 2.00000
85 -5.6300 2.00000
86 -5.5834 2.00000
87 -5.5390 2.00000
88 -5.5106 2.00000
89 -5.4658 2.00000
90 -5.4405 2.00000
91 -5.4281 2.00000
92 -5.3974 2.00000
93 -5.3187 2.00000
94 -5.2633 2.00000
95 -5.2335 2.00000
96 -5.1634 2.00000
97 -5.0677 2.00000
98 -5.0535 2.00000
99 -5.0049 2.00000
100 -4.9918 2.00000
101 -4.9588 2.00000
102 -4.9425 2.00000
103 -4.9168 2.00000
104 -4.7913 2.00000
105 -4.7445 2.00000
106 -4.7185 2.00000
107 -4.6942 2.00000
108 -4.6887 2.00000
109 -4.5995 2.00000
110 -4.5733 2.00000
111 -4.5641 2.00000
112 -4.4995 2.00000
113 -4.4809 2.00000
114 -4.3949 2.00000
115 -4.3699 2.00000
116 -4.3213 2.00000
117 -4.2818 2.00000
118 -4.2616 2.00000
119 -4.2343 2.00000
120 -4.1251 2.00000
121 -4.1136 2.00000
122 -4.0389 2.00000
123 -3.9971 2.00000
124 -3.9634 2.00000
125 -3.8982 2.00000
126 -3.8921 2.00000
127 -3.8733 2.00000
128 -3.7501 2.00000
129 -3.7042 2.00000
130 -3.5241 2.00000
131 -3.4985 2.00000
132 -3.4263 2.00000
133 -3.3994 2.00000
134 -3.3336 2.00000
135 -3.3236 2.00000
136 -3.1665 2.00000
137 -3.1564 2.00000
138 -3.1445 2.00000
139 -3.0931 2.00000
140 -3.0440 2.00000
141 -2.9600 2.00000
142 -2.9277 2.00000
143 -2.7597 2.00000
144 -2.6854 2.00000
145 -2.4063 2.00000
146 -2.4031 2.00000
147 -2.3505 2.00000
148 -2.2979 2.00000
149 -2.2844 2.00000
150 -2.2406 2.00000
151 -2.2212 2.00000
152 -2.1256 2.00000
153 -2.1125 2.00000
154 -2.0808 2.00000
155 -2.0331 2.00000
156 -1.9903 2.00000
157 -1.9626 2.00000
158 -1.9214 2.00000
159 -1.8952 2.00000
160 -1.7709 2.00000
161 -1.7427 2.00000
162 -1.4403 2.00526
163 -1.1003 1.84611
164 -0.9662 0.89182
165 0.3038 -0.00000
166 0.3100 -0.00000
167 0.7699 -0.00000
168 0.7741 -0.00000
169 1.4582 -0.00000
170 1.4867 -0.00000
171 1.5478 -0.00000
172 1.5530 -0.00000
173 1.5663 -0.00000
174 1.5806 -0.00000
175 1.7166 -0.00000
176 1.7229 -0.00000
177 1.9078 -0.00000
178 1.9207 -0.00000
179 2.1259 -0.00000
180 2.1328 -0.00000
181 2.1827 -0.00000
182 2.1957 -0.00000
183 2.2885 -0.00000
184 2.2936 -0.00000
185 2.3079 -0.00000
186 2.3210 -0.00000
187 2.3380 -0.00000
188 2.3419 -0.00000
189 2.5283 -0.00000
190 2.5329 -0.00000
191 2.5580 -0.00000
192 2.5656 -0.00000
193 2.7375 -0.00000
194 2.7604 -0.00000
195 3.2514 -0.00000
196 3.2609 -0.00000
197 3.3471 -0.00000
198 3.3591 -0.00000
199 3.4164 -0.00000
200 3.4238 -0.00000
201 3.4509 -0.00000
202 3.4563 -0.00000
203 3.5532 -0.00000
204 3.5801 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.1027 2.00000
2 -25.0097 2.00000
3 -24.4302 2.00000
4 -24.4123 2.00000
5 -22.4602 2.00000
6 -21.7641 2.00000
7 -21.7542 2.00000
8 -21.6362 2.00000
9 -21.2488 2.00000
10 -21.2476 2.00000
11 -21.2459 2.00000
12 -21.2442 2.00000
13 -21.0598 2.00000
14 -21.0378 2.00000
15 -20.8657 2.00000
16 -20.7870 2.00000
17 -20.7697 2.00000
18 -20.7688 2.00000
19 -20.7527 2.00000
20 -20.5951 2.00000
21 -20.4856 2.00000
22 -20.3973 2.00000
23 -15.3098 2.00000
24 -12.1849 2.00000
25 -12.1496 2.00000
26 -11.5380 2.00000
27 -11.4953 2.00000
28 -10.8978 2.00000
29 -10.8284 2.00000
30 -10.4861 2.00000
31 -10.4223 2.00000
32 -10.4104 2.00000
33 -10.3992 2.00000
34 -10.3283 2.00000
35 -10.2365 2.00000
36 -10.2332 2.00000
37 -10.2104 2.00000
38 -10.1819 2.00000
39 -10.1576 2.00000
40 -10.1283 2.00000
41 -10.1081 2.00000
42 -9.7875 2.00000
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44 -9.7193 2.00000
45 -9.7070 2.00000
46 -9.4106 2.00000
47 -9.3849 2.00000
48 -9.3486 2.00000
49 -9.2337 2.00000
50 -8.8750 2.00000
51 -8.8535 2.00000
52 -8.8330 2.00000
53 -8.7933 2.00000
54 -8.3479 2.00000
55 -8.3351 2.00000
56 -8.3315 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
Ewald 28752.23718-34245.70543 28202.87486 90.00843 -36.16140 -70.92971
Hartree 33146.97239-27934.77957 32169.15394 65.23981 -43.91067 -56.70978
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Kinetic 4560.33521 4539.72783 4515.05982 3.94455 5.99453 1.91938
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
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Total -5.1472406 -16.0400542 -19.4219935 -1.6301649 1.9742267 -1.2041811
in kB -3.9209475 -12.2186267 -14.7948433 -1.2417898 1.5038814 -0.9172936
external PRESSURE = -10.3114725 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
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length of vectors
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0.262E+02 0.624E+03 -.501E+02 -.501E+02 -.645E+03 0.566E+02 0.239E+02 0.210E+02 -.645E+01 0.958E-05 0.116E-03 -.424E-03
-.349E+01 -.428E+03 0.105E+02 0.266E+02 0.449E+03 -.169E+02 -.231E+02 -.206E+02 0.633E+01 -.157E-03 -.136E-02 0.109E-03
-.229E+02 -.351E+03 -.837E+02 0.577E+02 0.357E+03 0.773E+02 -.349E+02 -.650E+01 0.659E+01 -.479E-03 -.939E-03 -.289E-03
0.263E+02 0.624E+03 0.505E+02 -.502E+02 -.645E+03 -.568E+02 0.239E+02 0.209E+02 0.636E+01 0.197E-04 -.118E-03 0.276E-04
0.259E+02 0.619E+03 -.504E+02 -.496E+02 -.640E+03 0.562E+02 0.237E+02 0.206E+02 -.587E+01 0.262E-04 0.498E-03 0.361E-03
0.389E+02 -.308E+03 0.461E+02 -.660E+02 0.308E+03 -.243E+02 0.271E+02 -.308E+00 -.218E+02 0.210E-03 -.624E-03 -.778E-04
-.482E+02 -.439E+03 -.207E+02 0.705E+02 0.460E+03 0.267E+02 -.223E+02 -.214E+02 -.594E+01 -.326E-04 -.111E-02 0.264E-03
0.259E+02 0.621E+03 0.502E+02 -.496E+02 -.642E+03 -.564E+02 0.237E+02 0.209E+02 0.615E+01 -.806E-05 0.706E-03 0.302E-04
0.262E+02 0.623E+03 -.500E+02 -.501E+02 -.644E+03 0.565E+02 0.239E+02 0.209E+02 -.644E+01 -.655E-05 0.872E-04 -.421E-03
-.453E+02 -.447E+03 0.714E+01 0.678E+02 0.467E+03 -.134E+02 -.225E+02 -.206E+02 0.619E+01 -.274E-03 -.139E-02 0.612E-04
-.224E+01 -.202E+03 -.150E+02 0.964E+00 0.198E+03 -.239E+01 0.126E+01 0.345E+01 0.173E+02 0.935E-04 -.870E-03 -.372E-03
0.262E+02 0.624E+03 0.506E+02 -.500E+02 -.645E+03 -.570E+02 0.239E+02 0.209E+02 0.637E+01 0.480E-05 -.987E-04 0.357E-04
0.261E+02 0.620E+03 -.505E+02 -.498E+02 -.640E+03 0.564E+02 0.237E+02 0.207E+02 -.594E+01 -.167E-04 0.438E-03 0.361E-03
0.401E+02 -.857E+02 0.314E+02 -.452E+02 0.866E+02 -.359E+02 0.510E+01 -.934E+00 0.450E+01 -.284E-04 -.177E-03 0.572E-04
-.412E+02 0.109E+03 -.307E+02 0.465E+02 -.110E+03 0.354E+02 -.528E+01 0.841E+00 -.466E+01 -.232E-04 0.128E-03 0.118E-04
-.417E+02 0.110E+03 0.311E+02 0.470E+02 -.111E+03 -.358E+02 -.531E+01 0.883E+00 0.470E+01 -.133E-04 0.148E-04 -.383E-04
0.423E+02 -.861E+02 -.288E+02 -.475E+02 0.873E+02 0.334E+02 0.518E+01 -.115E+01 -.448E+01 -.242E-03 -.157E-03 0.231E-03
0.506E+02 -.113E+03 -.661E+01 -.569E+02 0.119E+03 0.484E+01 0.617E+01 -.515E+01 0.177E+01 -.308E-03 0.974E-04 -.170E-03
-.416E+02 0.110E+03 -.310E+02 0.469E+02 -.111E+03 0.357E+02 -.530E+01 0.879E+00 -.470E+01 0.982E-05 0.364E-05 -.176E-04
-.412E+02 0.109E+03 0.303E+02 0.465E+02 -.110E+03 -.350E+02 -.528E+01 0.875E+00 0.465E+01 -.147E-04 0.114E-03 0.636E-04
-.343E+02 -.117E+03 0.247E+02 0.398E+02 0.124E+03 -.250E+02 -.542E+01 -.600E+01 0.328E+00 0.239E-03 0.981E-04 0.207E-04
0.377E+02 -.824E+02 0.299E+02 -.429E+02 0.834E+02 -.343E+02 0.517E+01 -.963E+00 0.441E+01 -.211E-04 -.160E-03 0.389E-04
-.413E+02 0.109E+03 -.308E+02 0.465E+02 -.110E+03 0.355E+02 -.528E+01 0.851E+00 -.467E+01 -.143E-04 0.120E-03 0.206E-04
-.416E+02 0.110E+03 0.311E+02 0.469E+02 -.111E+03 -.358E+02 -.530E+01 0.882E+00 0.470E+01 -.683E-05 0.120E-04 -.467E-04
0.347E+02 -.858E+02 -.329E+02 -.398E+02 0.868E+02 0.374E+02 0.506E+01 -.106E+01 -.444E+01 -.281E-03 -.149E-03 0.254E-03
-.417E+02 0.110E+03 -.310E+02 0.470E+02 -.111E+03 0.357E+02 -.531E+01 0.876E+00 -.470E+01 0.259E-05 -.103E-05 -.248E-04
-.412E+02 0.109E+03 0.304E+02 0.465E+02 -.110E+03 -.351E+02 -.528E+01 0.854E+00 0.465E+01 -.350E-04 0.111E-03 0.745E-04
0.290E+01 -.450E+02 0.227E+01 -.107E+01 0.346E+02 -.522E+01 -.146E+01 0.847E+01 0.232E+01 -.577E-04 -.182E-03 0.228E-04
0.173E+02 -.486E+03 -.270E+02 -.197E+02 0.498E+03 0.297E+02 0.279E+01 -.120E+02 -.285E+01 -.416E-04 -.115E-02 0.357E-04
-.212E+03 -.755E+03 -.724E+02 0.254E+03 0.769E+03 0.653E+02 -.425E+02 -.145E+02 0.708E+01 0.758E-03 -.927E-03 -.377E-03
-.329E+01 -.756E+03 0.345E+03 0.109E+02 0.773E+03 -.389E+03 -.772E+01 -.180E+02 0.447E+02 -.658E-03 -.150E-02 0.433E-03
0.477E+02 -.781E+03 -.333E+03 -.586E+02 0.798E+03 0.376E+03 0.109E+02 -.172E+02 -.435E+02 0.341E-03 -.124E-02 -.732E-03
0.190E+03 -.744E+03 0.413E+02 -.229E+03 0.755E+03 -.327E+02 0.393E+02 -.118E+02 -.876E+01 -.134E-02 -.544E-03 0.313E-04
0.905E+02 -.868E+03 -.127E+03 -.981E+02 0.920E+03 0.139E+03 0.676E+01 -.490E+02 -.109E+02 -.460E-03 -.235E-03 0.343E-03
-.157E+03 -.812E+03 0.213E+03 0.160E+03 0.816E+03 -.216E+03 -.237E+01 -.545E+01 0.276E+01 0.522E-03 -.537E-03 0.135E-03
-----------------------------------------------------------------------------------------------
-.721E+02 0.556E+02 0.235E+02 -.114E-12 -.239E-11 0.227E-12 0.721E+02 -.556E+02 -.235E+02 -.303E-02 -.185E-01 0.366E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50062 7.77744 0.68258 0.004283 -0.008309 0.002278
6.50438 9.75334 4.81877 -0.004211 0.015166 0.010519
0.75311 7.77517 2.09162 0.003197 -0.001217 0.004854
0.75491 9.70326 3.44512 0.003820 0.009417 0.001296
6.55591 13.70723 4.73435 0.030187 0.008014 -0.014884
0.79874 13.61356 3.33387 -0.081367 -0.022125 -0.058588
6.50949 11.61286 0.70207 -0.004777 0.026486 -0.003273
6.47518 5.80701 4.79227 0.004123 0.003312 -0.003392
0.76350 11.60927 2.09295 -0.016480 0.019159 -0.017632
0.72684 5.78801 3.40175 0.002142 0.003309 0.004994
2.56638 16.67881 5.68205 0.198715 0.135137 -0.163568
6.50387 7.79205 6.11772 0.002064 -0.005505 -0.001145
6.50618 9.71324 10.17596 0.010716 0.032551 0.003347
0.75657 7.80293 7.51868 0.004207 0.019891 0.008432
0.76192 9.78396 8.80483 0.004282 0.008047 -0.015671
6.50777 13.61419 10.27999 0.021727 0.029939 0.035168
0.77073 13.71889 8.92028 0.035024 0.217893 -0.052174
6.51378 11.75159 6.09400 0.002731 0.004032 0.024450
6.47513 5.78665 10.21683 0.002308 -0.001354 -0.007346
0.75933 11.78657 7.51673 0.005266 -0.058234 -0.058201
0.72840 5.80789 8.83085 0.003051 0.010841 -0.000678
2.66934 7.77697 0.68295 -0.004037 -0.007372 -0.002445
2.67271 9.75641 4.81619 -0.001808 0.021692 0.025459
4.58507 7.77617 2.09067 -0.003253 0.000558 0.007218
4.59041 9.70257 3.44564 -0.006721 0.027034 -0.003400
2.71745 13.68166 4.70771 -0.037324 0.088151 0.045091
4.63905 13.63344 3.34315 0.077974 0.009376 -0.051033
2.68365 11.60619 0.71765 0.015980 -0.019342 0.022209
2.64355 5.80152 4.79035 0.002617 0.015216 0.001002
4.60171 11.61890 2.10562 0.026040 0.014705 -0.033590
4.55966 5.79077 3.40169 0.002016 -0.004915 0.007826
2.67045 7.78965 6.11520 0.002190 0.014730 -0.013384
2.67787 9.71622 10.18137 -0.008865 -0.002313 -0.005829
4.58652 7.79768 7.51612 -0.002696 0.002581 -0.001219
4.59099 9.77245 8.80319 -0.006949 0.007578 -0.010840
2.66978 13.59404 10.30748 0.052818 -0.020838 0.026810
4.56834 13.68560 8.91574 0.059353 -0.170348 0.124528
2.67620 11.75838 6.09692 -0.006212 -0.111034 0.050133
2.64387 5.78570 10.21751 -0.001577 0.001515 -0.004487
4.59562 11.76326 7.50639 -0.014671 -0.018026 -0.022165
4.55936 5.80523 8.83007 -0.000263 0.003044 -0.000302
4.61752 16.71183 8.02540 -0.135593 0.513966 -0.387795
2.73286 15.03635 5.63118 -0.147516 -0.068548 -0.037615
0.85402 14.93087 2.29297 0.026671 -0.000921 0.034179
2.55903 4.50475 5.86534 0.000193 0.005643 -0.002590
0.64093 4.48042 2.33999 -0.001352 -0.003936 0.000875
2.77707 14.90658 0.50715 0.039624 0.020066 -0.017124
0.99247 15.17661 8.15520 -0.124409 -0.315567 0.144248
2.55756 4.48146 0.44567 -0.000553 -0.005612 -0.000866
0.64329 4.52227 7.74284 0.000007 -0.002983 0.004037
6.54034 15.04358 5.70061 -0.064337 -0.120717 0.033870
4.70651 14.93705 2.28830 0.019341 -0.032658 0.052465
6.38935 4.51146 5.86833 -0.000724 -0.004823 -0.001368
4.47481 4.48387 2.33930 -0.001591 -0.008827 0.000864
6.60303 14.92789 0.48650 0.017865 0.012664 -0.041676
4.55997 15.07538 8.05957 -0.015982 -0.117433 -0.044469
6.39019 4.48258 0.44497 -0.003044 -0.007732 0.000343
4.47398 4.51712 7.74515 0.001372 -0.002446 0.002324
0.09080 15.03168 1.63938 -0.027065 -0.007903 -0.003370
7.15027 4.42462 6.51938 0.003603 -0.002953 0.000914
1.39992 4.38867 1.68918 0.003473 -0.003458 -0.001910
2.01191 15.03728 1.14930 -0.051797 0.021546 0.044264
0.23792 15.76365 7.95473 -0.067122 0.094140 0.002669
7.14869 4.39118 1.09662 0.003939 -0.003533 0.001699
1.40544 4.43050 7.09387 0.003326 -0.003374 -0.001195
7.21481 15.75147 5.63777 0.022292 0.127811 -0.048505
3.93302 15.04136 1.64725 -0.025128 0.017959 -0.008976
3.31922 4.41673 6.51685 0.003505 0.000581 0.000014
5.23316 4.39216 1.68774 0.004683 -0.003610 -0.002110
5.83918 15.04752 1.13832 -0.016758 -0.005242 0.004491
3.31646 4.39060 1.09669 0.005063 -0.003736 0.003304
5.23556 4.42828 7.09502 0.004362 -0.003615 -0.001847
3.34035 18.90462 7.09841 0.377152 -1.916708 -0.632487
3.56540 17.33978 6.85804 0.320704 -0.240571 -0.231861
6.16143 17.08732 7.81046 0.079408 -0.033773 0.004129
2.77716 17.18895 4.18733 -0.096197 -0.058085 0.086836
4.26743 17.22821 9.49649 -0.011906 -0.053749 -0.059571
0.98254 16.93417 5.97482 0.302037 -0.042422 -0.119609
3.19357 19.78552 7.32963 -0.806956 2.917084 1.159213
4.56862 18.91543 5.50414 -0.016211 -0.954965 0.203838
-----------------------------------------------------------------------------------
total drift: 0.001414 0.000235 0.011642
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.1120564722 eV
energy without entropy= -444.0550151036 energy(sigma->0) = -444.09304268
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.725 0.925 0.057 1.706
2 0.723 0.926 0.061 1.710
3 0.725 0.925 0.057 1.706
4 0.723 0.932 0.062 1.718
5 0.705 0.921 0.166 1.792
6 0.711 0.923 0.152 1.786
7 0.726 0.934 0.059 1.719
8 0.706 0.915 0.149 1.770
9 0.726 0.938 0.059 1.723
10 0.706 0.916 0.149 1.772
11 0.624 0.940 0.471 2.036
12 0.725 0.926 0.057 1.708
13 0.723 0.931 0.062 1.716
14 0.725 0.923 0.057 1.706
15 0.724 0.920 0.060 1.704
16 0.711 0.920 0.151 1.783
17 0.706 0.919 0.161 1.787
18 0.726 0.918 0.055 1.699
19 0.706 0.917 0.149 1.773
20 0.727 0.913 0.054 1.694
21 0.706 0.915 0.149 1.770
22 0.725 0.925 0.057 1.706
23 0.723 0.923 0.060 1.707
24 0.725 0.925 0.057 1.707
25 0.723 0.932 0.062 1.717
26 0.705 0.921 0.173 1.799
27 0.712 0.920 0.152 1.784
28 0.726 0.941 0.060 1.726
29 0.706 0.914 0.148 1.769
30 0.726 0.936 0.058 1.720
31 0.706 0.916 0.149 1.772
32 0.725 0.925 0.057 1.707
33 0.723 0.931 0.062 1.716
34 0.725 0.925 0.057 1.707
35 0.723 0.923 0.060 1.707
36 0.711 0.929 0.154 1.794
37 0.704 0.922 0.174 1.800
38 0.726 0.918 0.055 1.698
39 0.706 0.917 0.149 1.773
40 0.725 0.916 0.055 1.697
41 0.706 0.915 0.149 1.770
42 0.625 0.951 0.485 2.061
43 1.238 2.967 0.005 4.211
44 1.247 2.936 0.009 4.192
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.247 2.938 0.009 4.195
48 1.247 2.936 0.010 4.193
49 1.247 2.932 0.009 4.188
50 1.247 2.933 0.009 4.189
51 1.244 2.945 0.010 4.199
52 1.247 2.936 0.009 4.193
53 1.247 2.933 0.009 4.189
54 1.247 2.932 0.009 4.188
55 1.247 2.936 0.009 4.192
56 1.238 2.975 0.005 4.218
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 0.137 0.006 0.000 0.144
63 0.148 0.006 0.000 0.154
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 0.143
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 0.149 0.009 0.001 0.159
74 0.997 2.101 0.006 3.104
75 1.473 3.753 0.005 5.231
76 1.475 3.748 0.006 5.229
77 1.474 3.748 0.006 5.228
78 1.472 3.751 0.005 5.227
79 1.472 3.768 0.008 5.249
80 1.495 3.569 0.000 5.064
--------------------------------------------------
tot 61.84 110.38 5.02 177.24
total amount of memory used by VASP MPI-rank0 810216. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9201. kBytes
fftplans : 75476. kBytes
grid : 187729. kBytes
one-center: 245. kBytes
wavefun : 507565. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 780.701
User time (sec): 778.965
System time (sec): 1.736
Elapsed time (sec): 780.780
Maximum memory used (kb): 1582736.
Average memory used (kb): N/A
Minor page faults: 186798
Major page faults: 0
Voluntary context switches: 8680