./iterations/neb0_image04_iter7_OUTCAR.out output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.19 09:26:48
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 2 2.36 3 2.36 23 2.36
5 0.856 0.541 0.436- 51 1.65 6 2.36 27 2.36 18 2.38
6 0.103 0.537 0.307- 44 1.68 9 2.35 26 2.36 5 2.36
7 0.848 0.458 0.066- 13 2.34 16 2.35 30 2.36 9 2.36
8 0.845 0.229 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.099 0.458 0.193- 4 2.34 6 2.35 28 2.36 7 2.36
10 0.095 0.229 0.314- 46 1.69 8 2.37 29 2.37 3 2.38
11 0.344 0.656 0.524- 78 1.61 76 1.61 43 1.63 74 1.69
12 0.849 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.849 0.384 0.939- 7 2.34 35 2.36 1 2.36 15 2.36
14 0.099 0.308 0.694- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.100 0.387 0.812- 33 2.36 13 2.36 14 2.36 20 2.38
16 0.851 0.537 0.950- 55 1.68 17 2.35 7 2.35 37 2.38
17 0.100 0.540 0.823- 48 1.58 16 2.35 36 2.37 20 2.38
18 0.850 0.464 0.562- 2 2.37 20 2.37 40 2.38 5 2.38
19 0.845 0.229 0.943- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.100 0.465 0.692- 18 2.37 38 2.38 15 2.38 17 2.38
21 0.095 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.348 0.307 0.063- 33 2.36 24 2.38 3 2.38 39 2.38
23 0.349 0.385 0.444- 32 2.35 25 2.36 4 2.36 38 2.36
24 0.598 0.307 0.193- 25 2.36 1 2.38 22 2.38 31 2.38
25 0.599 0.383 0.318- 30 2.34 23 2.36 2 2.36 24 2.36
26 0.353 0.539 0.434- 43 1.66 6 2.36 27 2.36 38 2.37
27 0.606 0.539 0.310- 52 1.68 26 2.36 5 2.36 30 2.37
28 0.351 0.458 0.067- 33 2.34 36 2.35 9 2.36 30 2.37
29 0.345 0.229 0.442- 45 1.69 10 2.37 31 2.37 32 2.39
30 0.601 0.459 0.196- 25 2.34 7 2.36 28 2.37 27 2.37
31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38
32 0.348 0.307 0.564- 23 2.35 34 2.37 14 2.37 29 2.39
33 0.350 0.384 0.939- 28 2.34 35 2.36 22 2.36 15 2.36
34 0.598 0.308 0.693- 35 2.36 32 2.37 12 2.37 41 2.39
35 0.599 0.386 0.812- 13 2.36 34 2.36 33 2.36 40 2.37
36 0.350 0.537 0.951- 47 1.68 28 2.35 37 2.36 17 2.37
37 0.599 0.540 0.822- 56 1.65 36 2.36 16 2.38 40 2.38
38 0.350 0.463 0.562- 23 2.36 26 2.37 40 2.38 20 2.38
39 0.345 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.600 0.464 0.692- 35 2.37 38 2.38 18 2.38 37 2.38
41 0.595 0.229 0.815- 58 1.69 19 2.36 39 2.36 34 2.39
42 0.601 0.660 0.741- 77 1.59 75 1.60 56 1.64 74 1.70
43 0.346 0.592 0.523- 11 1.63 26 1.66
44 0.112 0.590 0.211- 59 1.01 6 1.68
45 0.334 0.178 0.541- 68 1.01 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.362 0.589 0.046- 62 1.01 36 1.68
48 0.119 0.596 0.761- 63 1.07 17 1.58
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.084 0.179 0.715- 65 1.01 21 1.69
51 0.854 0.594 0.526- 66 0.98 5 1.65
52 0.616 0.590 0.209- 67 1.01 27 1.68
53 0.834 0.178 0.541- 60 1.01 8 1.69
54 0.584 0.177 0.216- 69 1.00 31 1.69
55 0.862 0.590 0.044- 70 1.01 16 1.68
56 0.593 0.595 0.743- 42 1.64 37 1.65
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.584 0.178 0.715- 72 1.01 41 1.69
59 0.012 0.594 0.151- 44 1.01
60 0.933 0.175 0.602- 53 1.01
61 0.183 0.173 0.156- 46 1.00
62 0.262 0.594 0.107- 47 1.01
63 0.044 0.628 0.722- 48 1.07
64 0.933 0.174 0.101- 57 1.00
65 0.183 0.175 0.655- 50 1.01
66 0.945 0.621 0.526- 51 0.98
67 0.514 0.594 0.151- 52 1.01
68 0.433 0.174 0.601- 45 1.01
69 0.683 0.174 0.156- 54 1.00
70 0.763 0.594 0.105- 55 1.01
71 0.433 0.174 0.101- 49 1.00
72 0.683 0.175 0.655- 58 1.01
73 0.451 0.737 0.643-
74 0.465 0.686 0.634- 11 1.69 42 1.70
75 0.801 0.675 0.721- 42 1.60
76 0.349 0.681 0.387- 11 1.61
77 0.553 0.681 0.876- 42 1.59
78 0.143 0.667 0.557- 11 1.61
79 0.428 0.791 0.666-
80 0.565 0.745 0.523-
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)
0.848464780 0.307196240 0.062968000
0.848923640 0.385170410 0.444515410
0.098331260 0.307086960 0.192898710
0.098681490 0.383186770 0.317881060
0.856401690 0.541420380 0.436255300
0.103172570 0.537314470 0.307041270
0.848199330 0.458423640 0.065766620
0.844820260 0.229324340 0.442112670
0.099119820 0.458331970 0.192624580
0.094748490 0.228627260 0.313996300
0.344194740 0.656435570 0.523591030
0.848656970 0.307725310 0.564527790
0.849220980 0.383731270 0.938959170
0.098524160 0.308293210 0.693833490
0.099623460 0.386530680 0.812476020
0.851054580 0.536968680 0.949753150
0.099783250 0.540352330 0.823149360
0.850441110 0.464096380 0.561798750
0.844830530 0.228568300 0.942706720
0.099746160 0.464990480 0.691946420
0.094885050 0.229514170 0.814971110
0.348350570 0.307184560 0.063053440
0.349212300 0.384720890 0.443982320
0.598462620 0.307234010 0.192767510
0.599345420 0.383384830 0.317736460
0.352953900 0.538908530 0.433591290
0.605727330 0.539297490 0.309991010
0.350913350 0.458262240 0.066935080
0.344778350 0.229099630 0.442036990
0.600539580 0.459485830 0.195728190
0.594831300 0.228741720 0.313918300
0.348275090 0.307447540 0.564471350
0.349676930 0.383765510 0.939306920
0.598426510 0.307934610 0.693382590
0.599417760 0.385862950 0.812291220
0.350087870 0.536737420 0.951348020
0.598549100 0.539923670 0.822277630
0.350061680 0.463150070 0.562424020
0.344815430 0.228565720 0.942812060
0.600333900 0.464152460 0.691758650
0.594775550 0.229328590 0.814925840
0.601149600 0.659984070 0.741488380
0.346134860 0.591882260 0.523471930
0.112263080 0.589577310 0.211098620
0.333861710 0.177826210 0.541069890
0.083686390 0.176974750 0.216032040
0.361751360 0.589019290 0.046324490
0.118792120 0.596221210 0.760613140
0.333785570 0.177025730 0.041073450
0.083995900 0.178745880 0.714558950
0.854280200 0.594085450 0.526343140
0.615533240 0.589704880 0.209175630
0.833772050 0.178144710 0.541406380
0.583989510 0.177106640 0.215894570
0.861995990 0.589558360 0.044107730
0.592878550 0.595318760 0.742624370
0.833943330 0.177039890 0.041001650
0.583815820 0.178475830 0.714757800
0.012276310 0.593620680 0.151036270
0.932998620 0.174843400 0.601615000
0.182660240 0.173428280 0.155857840
0.261999070 0.593569340 0.106528240
0.043982470 0.627649450 0.722002130
0.932828860 0.173553720 0.101296560
0.183377770 0.175169250 0.654569610
0.945499140 0.621254360 0.525716240
0.513555340 0.593974270 0.150750450
0.432936770 0.174498110 0.601357490
0.682905740 0.173574540 0.155645110
0.762598160 0.593554960 0.105062530
0.432808510 0.173518970 0.101229120
0.683128690 0.175064180 0.654644260
0.450841740 0.737398340 0.643243170
0.464503790 0.686023840 0.634333980
0.800961980 0.675403490 0.721353420
0.349041070 0.681300810 0.387078790
0.553284290 0.680673330 0.875908660
0.143275340 0.667452540 0.556623190
0.428152810 0.791064960 0.665602160
0.565437840 0.744675180 0.523243130
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)
0.84846478 0.30719624 0.06296800
0.84892364 0.38517041 0.44451541
0.09833126 0.30708696 0.19289871
0.09868149 0.38318677 0.31788106
0.85640169 0.54142038 0.43625530
0.10317257 0.53731447 0.30704127
0.84819933 0.45842364 0.06576662
0.84482026 0.22932434 0.44211267
0.09911982 0.45833197 0.19262458
0.09474849 0.22862726 0.31399630
0.34419474 0.65643557 0.52359103
0.84865697 0.30772531 0.56452779
0.84922098 0.38373127 0.93895917
0.09852416 0.30829321 0.69383349
0.09962346 0.38653068 0.81247602
0.85105458 0.53696868 0.94975315
0.09978325 0.54035233 0.82314936
0.85044111 0.46409638 0.56179875
0.84483053 0.22856830 0.94270672
0.09974616 0.46499048 0.69194642
0.09488505 0.22951417 0.81497111
0.34835057 0.30718456 0.06305344
0.34921230 0.38472089 0.44398232
0.59846262 0.30723401 0.19276751
0.59934542 0.38338483 0.31773646
0.35295390 0.53890853 0.43359129
0.60572733 0.53929749 0.30999101
0.35091335 0.45826224 0.06693508
0.34477835 0.22909963 0.44203699
0.60053958 0.45948583 0.19572819
0.59483130 0.22874172 0.31391830
0.34827509 0.30744754 0.56447135
0.34967693 0.38376551 0.93930692
0.59842651 0.30793461 0.69338259
0.59941776 0.38586295 0.81229122
0.35008787 0.53673742 0.95134802
0.59854910 0.53992367 0.82227763
0.35006168 0.46315007 0.56242402
0.34481543 0.22856572 0.94281206
0.60033390 0.46415246 0.69175865
0.59477555 0.22932859 0.81492584
0.60114960 0.65998407 0.74148838
0.34613486 0.59188226 0.52347193
0.11226308 0.58957731 0.21109862
0.33386171 0.17782621 0.54106989
0.08368639 0.17697475 0.21603204
0.36175136 0.58901929 0.04632449
0.11879212 0.59622121 0.76061314
0.33378557 0.17702573 0.04107345
0.08399590 0.17874588 0.71455895
0.85428020 0.59408545 0.52634314
0.61553324 0.58970488 0.20917563
0.83377205 0.17814471 0.54140638
0.58398951 0.17710664 0.21589457
0.86199599 0.58955836 0.04410773
0.59287855 0.59531876 0.74262437
0.83394333 0.17703989 0.04100165
0.58381582 0.17847583 0.71475780
0.01227631 0.59362068 0.15103627
0.93299862 0.17484340 0.60161500
0.18266024 0.17342828 0.15585784
0.26199907 0.59356934 0.10652824
0.04398247 0.62764945 0.72200213
0.93282886 0.17355372 0.10129656
0.18337777 0.17516925 0.65456961
0.94549914 0.62125436 0.52571624
0.51355534 0.59397427 0.15075045
0.43293677 0.17449811 0.60135749
0.68290574 0.17357454 0.15564511
0.76259816 0.59355496 0.10506253
0.43280851 0.17351897 0.10122912
0.68312869 0.17506418 0.65464426
0.45084174 0.73739834 0.64324317
0.46450379 0.68602384 0.63433398
0.80096198 0.67540349 0.72135342
0.34904107 0.68130081 0.38707879
0.55328429 0.68067333 0.87590866
0.14327534 0.66745254 0.55662319
0.42815281 0.79106496 0.66560216
0.56543784 0.74467518 0.52324313
position of ions in cartesian coordinates (Angst):
6.50187046 7.78011341 0.68240059
6.50538675 9.75490284 4.81732907
0.75352228 7.77734577 2.09049347
0.75620613 9.70466477 3.44495970
6.56269179 13.71212083 4.72781211
0.79062172 13.60813373 3.32748607
6.49983629 11.61012879 0.71272996
6.47394213 5.80791410 4.79128995
0.75956509 11.60780714 2.08752266
0.72606715 5.79025971 3.40285954
2.63759871 16.62501853 5.67429213
6.50334323 7.79351275 6.11793444
6.50766529 9.71845489 10.17574465
0.75500049 7.80789550 7.51925393
0.76342454 9.78935331 8.80501387
6.52171635 13.59937618 10.29272182
0.76464902 13.68507118 8.92068363
6.51701527 11.75379774 6.08835912
6.47402083 5.78876648 10.21635783
0.76436480 11.77644189 7.49880326
0.72711363 5.81272177 8.83205381
2.66944525 7.77981760 0.68332652
2.67604878 9.74351820 4.81155184
4.58607890 7.78106998 2.08907163
4.59284389 9.70968088 3.44339263
2.70472103 13.64850521 4.69894154
4.64174910 13.65835609 3.35945317
2.68908409 11.60604114 0.72539287
2.64207097 5.80222305 4.79046979
4.60199486 11.63703003 2.12115728
4.55825174 5.79315855 3.40201424
2.66886684 7.78647789 6.11732278
2.67960928 9.71932206 10.17951331
4.58580219 7.79881352 7.51436741
4.59339824 9.77244224 8.80301115
2.68275836 13.59351925 10.31000584
4.58674161 13.67421485 8.91123647
2.68255766 11.72983130 6.09513533
2.64235512 5.78870114 10.21749943
4.60041871 11.75521803 7.49676835
4.55782452 5.80802174 8.83156321
4.60666950 16.71488855 8.03570236
2.65246605 14.99012849 5.67300141
0.86028321 14.93175287 2.28773063
2.55841567 4.50366216 5.86371508
0.64129718 4.48209791 2.34119539
2.77213685 14.91762034 0.50203054
0.91031589 15.10001761 8.24296236
2.55783220 4.48338904 0.44512366
0.64366898 4.52695391 7.74386113
6.54643460 15.04592692 5.70411746
4.71689277 14.93498373 2.26689069
6.38927860 4.51172855 5.86736171
4.47517001 4.48543819 2.33970559
6.60556147 14.93127294 0.47800694
4.54328762 15.07716198 8.04801338
6.39059113 4.48374766 0.44434554
4.47383901 4.52011457 7.74601612
0.09407459 15.03415607 1.63681933
7.14966172 4.42811892 6.51985817
1.39974369 4.39227930 1.68907194
2.00772507 15.03285582 1.15447423
0.33704207 15.89597550 7.82452480
7.14836084 4.39545622 1.09777716
1.40524219 4.43637146 7.09374105
7.24545446 15.73401217 5.69732358
3.93542593 15.04311116 1.63372182
3.31763776 4.41937403 6.51706747
5.23317498 4.39598351 1.68676652
5.84386596 15.03249163 1.13858995
3.31665489 4.39457614 1.09704629
5.23488346 4.43371044 7.09455005
3.45484534 18.67549784 6.97099348
3.55953899 17.37437698 6.87444227
6.13785175 17.10540387 7.81749456
2.67473662 17.25476057 4.19487349
4.23987284 17.23886889 9.49244988
1.09793326 16.90403652 6.03227023
3.28097780 20.03466939 7.21330366
4.33300671 18.85979254 5.67052184
--------------------------------------------------------------------------------------------------------
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 810223. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9208. 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 2354
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) : 0.2090383E+04 (-0.1160609E+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 = 22681.23206576
-Hartree energ DENC = -36867.07333570
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.63402036
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.02330725
eigenvalues EBANDS = -533.52070236
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2090.38270820 eV
energy without entropy = 2090.35940095 energy(sigma->0) = 2090.37493911
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.2228236E+04 (-0.2136351E+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 = 22681.23206576
-Hartree energ DENC = -36867.07333570
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.63402036
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.00252807
eigenvalues EBANDS = -2761.73073429
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -137.85315906 eV
energy without entropy = -137.85063099 energy(sigma->0) = -137.85231637
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.3262289E+03 (-0.3225527E+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 = 22681.23206576
-Hartree energ DENC = -36867.07333570
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.63402036
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02959360
eigenvalues EBANDS = -3087.93261059
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -464.08210089 eV
energy without entropy = -464.05250729 energy(sigma->0) = -464.07223636
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.1262771E+02 (-0.1257745E+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 = 22681.23206576
-Hartree energ DENC = -36867.07333570
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.63402036
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02953264
eigenvalues EBANDS = -3100.56038369
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -476.70981302 eV
energy without entropy = -476.68028038 energy(sigma->0) = -476.69996881
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.4926171E+00 (-0.4923260E+00)
number of electron 325.9999809 magnetization
augmentation part 12.2580573 magnetization
Broyden mixing:
rms(total) = 0.43080E+01 rms(broyden)= 0.43049E+01
rms(prec ) = 0.45043E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22681.23206576
-Hartree energ DENC = -36867.07333570
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.63402036
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02958090
eigenvalues EBANDS = -3101.05295254
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.20243013 eV
energy without entropy = -477.17284924 energy(sigma->0) = -477.19256983
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) : 0.3044010E+02 (-0.1465053E+02)
number of electron 325.9999876 magnetization
augmentation part 8.5632668 magnetization
Broyden mixing:
rms(total) = 0.33776E+01 rms(broyden)= 0.33732E+01
rms(prec ) = 0.35700E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6825
0.6825
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22681.23206576
-Hartree energ DENC = -37259.65698935
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.39604151
PAW double counting = 19970.05053823 -19301.41055237
entropy T*S EENTRO = 0.01406679
eigenvalues EBANDS = -2698.26937769
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.76233292 eV
energy without entropy = -446.77639970 energy(sigma->0) = -446.76702185
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.3506396E+01 (-0.9273220E+01)
number of electron 325.9999830 magnetization
augmentation part 9.4542733 magnetization
Broyden mixing:
rms(total) = 0.18807E+01 rms(broyden)= 0.18758E+01
rms(prec ) = 0.19932E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8370
1.1954 0.4786
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22681.23206576
-Hartree energ DENC = -37288.16563011
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.69857914
PAW double counting = 24873.14786125 -24203.09873549
entropy T*S EENTRO = -0.02629410
eigenvalues EBANDS = -2674.93844947
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -450.26872882 eV
energy without entropy = -450.24243472 energy(sigma->0) = -450.25996412
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) : 0.6123934E+01 (-0.8488318E+00)
number of electron 325.9999832 magnetization
augmentation part 9.4974296 magnetization
Broyden mixing:
rms(total) = 0.11415E+01 rms(broyden)= 0.11409E+01
rms(prec ) = 0.12487E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1906
0.5507 0.9549 2.0663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22681.23206576
-Hartree energ DENC = -37323.82478842
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.11593327
PAW double counting = 29933.97225248 -29264.71758523
entropy T*S EENTRO = 0.02165420
eigenvalues EBANDS = -2636.82620119
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.14479492 eV
energy without entropy = -444.16644912 energy(sigma->0) = -444.15201299
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2152
total energy-change (2. order) :-0.7396097E+01 (-0.4228132E+01)
number of electron 325.9999870 magnetization
augmentation part 7.4813864 magnetization
Broyden mixing:
rms(total) = 0.33217E+01 rms(broyden)= 0.33189E+01
rms(prec ) = 0.37890E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8996
1.9654 0.9904 0.5124 0.1302
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22681.23206576
-Hartree energ DENC = -37336.14004701
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.90107365
PAW double counting = 35418.98927802 -34750.77910833
entropy T*S EENTRO = 0.01513668
eigenvalues EBANDS = -2636.64116447
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -451.54089149 eV
energy without entropy = -451.55602817 energy(sigma->0) = -451.54593705
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) : 0.7558152E+01 (-0.1415216E+01)
number of electron 325.9999850 magnetization
augmentation part 8.9534015 magnetization
Broyden mixing:
rms(total) = 0.91208E+00 rms(broyden)= 0.90252E+00
rms(prec ) = 0.96748E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7996
1.9698 1.0049 0.5206 0.2513 0.2513
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22681.23206576
-Hartree energ DENC = -37341.30323184
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.52524363
PAW double counting = 34826.29142823 -34157.47366391
entropy T*S EENTRO = 0.05661364
eigenvalues EBANDS = -2623.19306945
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.98273973 eV
energy without entropy = -444.03935337 energy(sigma->0) = -444.00161094
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) : 0.1039033E+00 (-0.7244572E+00)
number of electron 325.9999825 magnetization
augmentation part 8.8405352 magnetization
Broyden mixing:
rms(total) = 0.12935E+01 rms(broyden)= 0.12835E+01
rms(prec ) = 0.13731E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6944
1.9590 1.0100 0.5250 0.2958 0.2958 0.0810
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22681.23206576
-Hartree energ DENC = -37340.79724206
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.77705135
PAW double counting = 34927.63346570 -34258.77607693
entropy T*S EENTRO = 0.07084371
eigenvalues EBANDS = -2623.90081817
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.87883643 eV
energy without entropy = -443.94968014 energy(sigma->0) = -443.90245100
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) : 0.4951027E+00 (-0.3803511E+00)
number of electron 325.9999848 magnetization
augmentation part 8.9544584 magnetization
Broyden mixing:
rms(total) = 0.76314E+00 rms(broyden)= 0.75359E+00
rms(prec ) = 0.80554E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7056
1.9584 0.9596 0.6000 0.6000 0.4945 0.2392 0.0872
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22681.23206576
-Hartree energ DENC = -37342.93978274
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.88793878
PAW double counting = 34947.76978458 -34278.83412221
entropy T*S EENTRO = -0.03548288
eigenvalues EBANDS = -2621.34600924
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.38373374 eV
energy without entropy = -443.34825086 energy(sigma->0) = -443.37190612
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) : 0.2656186E+00 (-0.1973455E-01)
number of electron 325.9999843 magnetization
augmentation part 8.9611947 magnetization
Broyden mixing:
rms(total) = 0.53061E+00 rms(broyden)= 0.53022E+00
rms(prec ) = 0.58136E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8382
1.8817 1.2595 1.2595 1.0280 0.4823 0.4255 0.2829 0.0861
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22681.23206576
-Hartree energ DENC = -37348.21406272
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.12268554
PAW double counting = 34929.79408456 -34260.76444002
entropy T*S EENTRO = -0.06955589
eigenvalues EBANDS = -2616.10076656
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.11811512 eV
energy without entropy = -443.04855923 energy(sigma->0) = -443.09492982
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.1659874E+00 (-0.6539148E+00)
number of electron 325.9999837 magnetization
augmentation part 9.5119155 magnetization
Broyden mixing:
rms(total) = 0.81409E+00 rms(broyden)= 0.80710E+00
rms(prec ) = 0.92716E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7891
2.1213 1.1666 1.1666 0.7481 0.7481 0.4264 0.3427 0.2955 0.0861
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22681.23206576
-Hartree energ DENC = -37360.91508907
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.58816136
PAW double counting = 34776.72062415 -34107.43254374
entropy T*S EENTRO = 0.04120540
eigenvalues EBANDS = -2604.40040057
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.28410252 eV
energy without entropy = -443.32530792 energy(sigma->0) = -443.29783765
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) : 0.5399614E+00 (-0.1534930E+00)
number of electron 325.9999836 magnetization
augmentation part 9.0784558 magnetization
Broyden mixing:
rms(total) = 0.40723E+00 rms(broyden)= 0.40035E+00
rms(prec ) = 0.42267E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7919
2.1570 1.0460 1.0460 1.1568 0.6972 0.6972 0.4649 0.2841 0.2841 0.0861
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22681.23206576
-Hartree energ DENC = -37357.46044268
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.93125641
PAW double counting = 34963.35092233 -34294.02612580
entropy T*S EENTRO = -0.05497504
eigenvalues EBANDS = -2607.59871630
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.74414112 eV
energy without entropy = -442.68916608 energy(sigma->0) = -442.72581611
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) :-0.3059592E-01 (-0.1503636E-01)
number of electron 325.9999839 magnetization
augmentation part 9.0448787 magnetization
Broyden mixing:
rms(total) = 0.32033E+00 rms(broyden)= 0.31951E+00
rms(prec ) = 0.34403E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8775
2.1654 1.8677 1.1071 0.9262 0.9262 0.7668 0.7668 0.4375 0.3014 0.3014
0.0861
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22681.23206576
-Hartree energ DENC = -37354.61227770
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.87065106
PAW double counting = 35018.80239312 -34349.43033981
entropy T*S EENTRO = -0.06354798
eigenvalues EBANDS = -2610.45555568
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.77473704 eV
energy without entropy = -442.71118905 energy(sigma->0) = -442.75355437
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) : 0.3079773E-02 (-0.1537000E-01)
number of electron 325.9999838 magnetization
augmentation part 9.1572906 magnetization
Broyden mixing:
rms(total) = 0.16749E+00 rms(broyden)= 0.16656E+00
rms(prec ) = 0.17811E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8788
2.3752 1.8392 1.2835 0.9674 0.9674 0.7079 0.7079 0.5602 0.4491 0.3011
0.3011 0.0861
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22681.23206576
-Hartree energ DENC = -37354.62223688
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.92030480
PAW double counting = 34926.39517371 -34256.89982579
entropy T*S EENTRO = -0.05634849
eigenvalues EBANDS = -2610.62266458
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.77165726 eV
energy without entropy = -442.71530877 energy(sigma->0) = -442.75287443
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.1456630E-01 (-0.2476543E-02)
number of electron 325.9999840 magnetization
augmentation part 9.1754315 magnetization
Broyden mixing:
rms(total) = 0.87634E-01 rms(broyden)= 0.86517E-01
rms(prec ) = 0.93929E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8714
2.4860 1.5925 1.5925 0.9672 0.9672 0.6950 0.6950 0.6035 0.6035 0.4365
0.3014 0.3014 0.0861
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22681.23206576
-Hartree energ DENC = -37354.80739889
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.95670385
PAW double counting = 34932.35866379 -34262.84704221
entropy T*S EENTRO = -0.05511975
eigenvalues EBANDS = -2610.50597031
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.78622356 eV
energy without entropy = -442.73110381 energy(sigma->0) = -442.76785031
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.1244969E-01 (-0.2881695E-02)
number of electron 325.9999841 magnetization
augmentation part 9.1404507 magnetization
Broyden mixing:
rms(total) = 0.44623E-01 rms(broyden)= 0.43887E-01
rms(prec ) = 0.48517E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9003
2.5264 1.6297 1.6297 0.9395 0.9395 0.9063 0.9063 0.6974 0.6974 0.6009
0.4431 0.3010 0.3010 0.0861
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22681.23206576
-Hartree energ DENC = -37354.98192269
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.00844067
PAW double counting = 34978.57974373 -34309.08064757
entropy T*S EENTRO = -0.05078094
eigenvalues EBANDS = -2610.38744641
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.79867325 eV
energy without entropy = -442.74789231 energy(sigma->0) = -442.78174627
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.5767207E-02 (-0.3860975E-03)
number of electron 325.9999841 magnetization
augmentation part 9.1489300 magnetization
Broyden mixing:
rms(total) = 0.22721E-01 rms(broyden)= 0.22496E-01
rms(prec ) = 0.24919E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9456
2.6956 1.8450 1.8450 1.1969 0.9882 0.9882 0.6676 0.6676 0.7595 0.7595
0.6415 0.4408 0.3010 0.3010 0.0861
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22681.23206576
-Hartree energ DENC = -37355.02120927
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.01986083
PAW double counting = 34975.53677800 -34306.03453490
entropy T*S EENTRO = -0.05125514
eigenvalues EBANDS = -2610.36801994
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.80444045 eV
energy without entropy = -442.75318531 energy(sigma->0) = -442.78735540
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) :-0.4513962E-02 (-0.2336168E-03)
number of electron 325.9999842 magnetization
augmentation part 9.1464813 magnetization
Broyden mixing:
rms(total) = 0.15128E-01 rms(broyden)= 0.14677E-01
rms(prec ) = 0.16973E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9680
2.7499 2.3371 1.5267 1.5267 0.9587 0.9587 0.8576 0.7434 0.7434 0.6789
0.6789 0.5977 0.4418 0.3010 0.3010 0.0861
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22681.23206576
-Hartree energ DENC = -37354.70862079
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.03705666
PAW double counting = 34973.50393856 -34303.99979887
entropy T*S EENTRO = -0.04970509
eigenvalues EBANDS = -2610.70576484
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.80895441 eV
energy without entropy = -442.75924932 energy(sigma->0) = -442.79238605
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) :-0.1958542E-02 (-0.5192471E-04)
number of electron 325.9999842 magnetization
augmentation part 9.1501942 magnetization
Broyden mixing:
rms(total) = 0.12454E-01 rms(broyden)= 0.12422E-01
rms(prec ) = 0.13934E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0251
3.0038 2.5507 1.5201 1.5201 1.4937 0.9624 0.9624 0.7875 0.7875 0.6688
0.6688 0.7450 0.6268 0.4415 0.3010 0.3010 0.0861
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22681.23206576
-Hartree energ DENC = -37354.40540442
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.02989976
PAW double counting = 34961.36543637 -34291.86074646
entropy T*S EENTRO = -0.05010991
eigenvalues EBANDS = -2611.00392826
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.81091296 eV
energy without entropy = -442.76080305 energy(sigma->0) = -442.79420965
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) :-0.2351029E-02 (-0.1024924E-03)
number of electron 325.9999841 magnetization
augmentation part 9.1566464 magnetization
Broyden mixing:
rms(total) = 0.12582E-01 rms(broyden)= 0.12550E-01
rms(prec ) = 0.13817E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0132
3.0956 2.4875 1.7663 1.3311 1.3311 0.9768 0.9768 0.8411 0.8411 0.6629
0.6629 0.7631 0.7631 0.6078 0.4416 0.3010 0.3010 0.0861
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22681.23206576
-Hartree energ DENC = -37353.93626043
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.01996337
PAW double counting = 34949.27726545 -34279.77499089
entropy T*S EENTRO = -0.05008089
eigenvalues EBANDS = -2611.46310057
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.81326399 eV
energy without entropy = -442.76318310 energy(sigma->0) = -442.79657036
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.7806742E-03 (-0.2127895E-04)
number of electron 325.9999841 magnetization
augmentation part 9.1555086 magnetization
Broyden mixing:
rms(total) = 0.84603E-02 rms(broyden)= 0.84531E-02
rms(prec ) = 0.93492E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0405
3.1935 2.5042 2.2810 1.2953 1.2953 1.0046 1.0046 0.8932 0.8932 0.6743
0.6743 0.7895 0.7895 0.7209 0.6258 0.4415 0.3010 0.3010 0.0861
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22681.23206576
-Hartree energ DENC = -37353.81335284
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.02287100
PAW double counting = 34952.35007014 -34282.85010807
entropy T*S EENTRO = -0.05017356
eigenvalues EBANDS = -2611.58729129
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.81404466 eV
energy without entropy = -442.76387110 energy(sigma->0) = -442.79732014
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.8192911E-03 (-0.3121056E-04)
number of electron 325.9999841 magnetization
augmentation part 9.1517594 magnetization
Broyden mixing:
rms(total) = 0.50566E-02 rms(broyden)= 0.49656E-02
rms(prec ) = 0.56676E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0737
3.0675 2.8117 2.5697 1.4901 1.4901 1.0193 1.0193 0.9078 0.9078 0.8357
0.8357 0.6647 0.6647 0.7253 0.7253 0.6093 0.4415 0.3010 0.3010 0.0861
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22681.23206576
-Hartree energ DENC = -37353.67776355
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.02714969
PAW double counting = 34958.21575462 -34288.71827757
entropy T*S EENTRO = -0.05011576
eigenvalues EBANDS = -2611.72555134
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.81486395 eV
energy without entropy = -442.76474819 energy(sigma->0) = -442.79815870
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1688
total energy-change (2. order) :-0.8986756E-03 (-0.2294149E-04)
number of electron 325.9999841 magnetization
augmentation part 9.1540600 magnetization
Broyden mixing:
rms(total) = 0.28400E-02 rms(broyden)= 0.27529E-02
rms(prec ) = 0.31852E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1663
5.0319 2.6988 2.3039 1.6208 1.4434 1.4434 1.0283 1.0283 0.8932 0.8932
0.6647 0.6647 0.7663 0.7663 0.8189 0.6813 0.6148 0.4415 0.3010 0.3010
0.0861
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22681.23206576
-Hartree energ DENC = -37353.49846246
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.02678710
PAW double counting = 34959.78218247 -34290.28571365
entropy T*S EENTRO = -0.05064478
eigenvalues EBANDS = -2611.90385128
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.81576263 eV
energy without entropy = -442.76511785 energy(sigma->0) = -442.79888103
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1608
total energy-change (2. order) :-0.4096700E-03 (-0.7983982E-05)
number of electron 325.9999841 magnetization
augmentation part 9.1539762 magnetization
Broyden mixing:
rms(total) = 0.19140E-02 rms(broyden)= 0.19082E-02
rms(prec ) = 0.21194E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2329
6.0370 2.9410 2.3273 1.8890 1.4186 1.4186 1.0607 1.0607 1.0987 0.9038
0.9038 0.6645 0.6645 0.7616 0.7616 0.0861 0.3010 0.3010 0.4415 0.7824
0.6891 0.6122
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22681.23206576
-Hartree energ DENC = -37353.27085840
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.02308263
PAW double counting = 34956.65562028 -34287.15810532
entropy T*S EENTRO = -0.05040940
eigenvalues EBANDS = -2612.12944206
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.81617230 eV
energy without entropy = -442.76576290 energy(sigma->0) = -442.79936916
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) :-0.1304429E-03 (-0.4451153E-05)
number of electron 325.9999841 magnetization
augmentation part 9.1539748 magnetization
Broyden mixing:
rms(total) = 0.20859E-02 rms(broyden)= 0.20741E-02
rms(prec ) = 0.21986E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2163
6.2301 2.7834 2.2746 2.0446 1.2552 1.2552 1.0279 1.0279 1.1097 1.1097
0.8893 0.8893 0.6648 0.6648 0.7768 0.7768 0.0861 0.3010 0.3010 0.4415
0.7739 0.6806 0.6108
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22681.23206576
-Hartree energ DENC = -37353.17016314
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.02088260
PAW double counting = 34955.35952245 -34285.86211400
entropy T*S EENTRO = -0.05048385
eigenvalues EBANDS = -2612.22788676
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.81630274 eV
energy without entropy = -442.76581889 energy(sigma->0) = -442.79947479
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.1722448E-04 (-0.1604170E-05)
number of electron 325.9999841 magnetization
augmentation part 9.1546496 magnetization
Broyden mixing:
rms(total) = 0.25432E-02 rms(broyden)= 0.25403E-02
rms(prec ) = 0.28590E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2394
6.5262 2.8506 2.5095 1.9509 1.4026 1.4026 1.0965 1.0965 1.0015 1.0015
0.9239 0.9239 0.9819 0.6644 0.6644 0.7625 0.7625 0.0861 0.3010 0.3010
0.4415 0.8266 0.6126 0.6559
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22681.23206576
-Hartree energ DENC = -37353.19595881
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.02251420
PAW double counting = 34956.76326079 -34287.26576079
entropy T*S EENTRO = -0.05053479
eigenvalues EBANDS = -2612.20378054
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.81631996 eV
energy without entropy = -442.76578517 energy(sigma->0) = -442.79947503
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1040
total energy-change (2. order) :-0.4040900E-04 (-0.9834872E-06)
number of electron 325.9999841 magnetization
augmentation part 9.1542495 magnetization
Broyden mixing:
rms(total) = 0.18698E-02 rms(broyden)= 0.18691E-02
rms(prec ) = 0.21153E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2661
6.8953 2.9875 2.5928 1.7885 1.5647 1.5647 1.3921 1.0224 1.0224 1.1128
0.9229 0.9229 0.9002 0.9002 0.6639 0.6639 0.7853 0.7853 0.0861 0.3010
0.3010 0.4415 0.7618 0.6636 0.6111
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22681.23206576
-Hartree energ DENC = -37353.18531034
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.02391752
PAW double counting = 34958.20897104 -34288.71168589
entropy T*S EENTRO = -0.05052643
eigenvalues EBANDS = -2612.21566623
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.81636037 eV
energy without entropy = -442.76583395 energy(sigma->0) = -442.79951823
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1064
total energy-change (2. order) :-0.3080560E-04 (-0.4883535E-06)
number of electron 325.9999841 magnetization
augmentation part 9.1538422 magnetization
Broyden mixing:
rms(total) = 0.12285E-02 rms(broyden)= 0.12273E-02
rms(prec ) = 0.13768E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2858
7.0895 2.7985 2.7985 2.3641 1.5716 1.5716 1.2969 1.2969 0.9774 0.9774
0.9736 0.9736 0.8909 0.8909 0.6642 0.6642 0.8428 0.8428 0.7709 0.7709
0.0861 0.3010 0.3010 0.4415 0.6125 0.6616
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22681.23206576
-Hartree energ DENC = -37353.15329265
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.02406306
PAW double counting = 34958.60697009 -34289.10984006
entropy T*S EENTRO = -0.05053187
eigenvalues EBANDS = -2612.24769971
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.81639118 eV
energy without entropy = -442.76585931 energy(sigma->0) = -442.79954722
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.1127341E-04 (-0.2535042E-06)
number of electron 325.9999841 magnetization
augmentation part 9.1536302 magnetization
Broyden mixing:
rms(total) = 0.50510E-03 rms(broyden)= 0.49777E-03
rms(prec ) = 0.56520E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2986
7.2265 3.1895 2.6101 1.9354 1.7635 1.6582 1.6582 1.0224 1.0224 1.1812
1.0518 1.0518 0.9159 0.9159 0.8967 0.8967 0.6641 0.6641 0.7843 0.7843
0.0861 0.3010 0.3010 0.4415 0.7666 0.6116 0.6607
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22681.23206576
-Hartree energ DENC = -37353.12704445
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.02374129
PAW double counting = 34958.28705456 -34288.78976681
entropy T*S EENTRO = -0.05048421
eigenvalues EBANDS = -2612.27384278
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.81640245 eV
energy without entropy = -442.76591824 energy(sigma->0) = -442.79957438
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.9500814E-05 (-0.8847546E-07)
number of electron 325.9999841 magnetization
augmentation part 9.1536302 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22681.23206576
-Hartree energ DENC = -37353.10466997
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.02339275
PAW double counting = 34958.00728928 -34288.50996093
entropy T*S EENTRO = -0.05048801
eigenvalues EBANDS = -2612.29591504
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.81641195 eV
energy without entropy = -442.76592394 energy(sigma->0) = -442.79958262
--------------------------------------------------------------------------------------------------------
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 -89.8606 2 -89.8960 3 -89.8599 4 -89.8709 5 -90.0207
6 -90.0056 7 -89.7271 8 -90.1961 9 -89.7415 10 -90.1890
11 -90.6605 12 -89.8319 13 -89.8781 14 -89.8408 15 -89.9263
16 -89.9992 17 -89.9775 18 -89.8583 19 -90.1835 20 -89.8457
21 -90.1916 22 -89.8581 23 -89.9074 24 -89.8596 25 -89.8577
26 -90.1466 27 -90.0315 28 -89.7102 29 -90.1988 30 -89.7380
31 -90.1911 32 -89.8354 33 -89.8779 34 -89.8405 35 -89.9243
36 -89.9852 37 -90.1860 38 -89.8917 39 -90.1826 40 -89.9008
41 -90.1950 42 -90.6106 43 -76.8365 44 -76.8208 45 -76.9690
46 -76.9718 47 -76.7472 48 -76.6558 49 -76.9704 50 -76.9687
51 -76.5910 52 -76.8258 53 -76.9648 54 -76.9706 55 -76.7747
56 -76.7728 57 -76.9718 58 -76.9664 59 -40.0143 60 -40.2707
61 -40.3032 62 -39.9282 63 -39.8983 64 -40.2998 65 -40.2730
66 -40.4433 67 -39.9675 68 -40.2793 69 -40.2993 70 -39.9215
71 -40.3013 72 -40.2696 73 -36.3694 74 -68.9039 75 -80.9605
76 -80.4899 77 -80.6449 78 -80.9925 79 -77.2447 80 -78.3333
E-fermi : -0.8903 XC(G=0): -5.5462 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3446 2.00000
2 -25.2980 2.00000
3 -24.6974 2.00000
4 -24.4981 2.00000
5 -21.7089 2.00000
6 -21.6656 2.00000
7 -21.6117 2.00000
8 -21.4532 2.00000
9 -21.1784 2.00000
10 -21.1782 2.00000
11 -21.1756 2.00000
12 -21.1714 2.00000
13 -21.0470 2.00000
14 -20.9811 2.00000
15 -20.9186 2.00000
16 -20.8583 2.00000
17 -20.7725 2.00000
18 -20.7394 2.00000
19 -20.6794 2.00000
20 -20.6784 2.00000
21 -20.4381 2.00000
22 -20.1746 2.00000
23 -16.0277 2.00000
24 -12.3839 2.00000
25 -11.7076 2.00000
26 -11.3915 2.00000
27 -11.3092 2.00000
28 -10.9792 2.00000
29 -10.9759 2.00000
30 -10.7567 2.00000
31 -10.6580 2.00000
32 -10.4907 2.00000
33 -10.4812 2.00000
34 -10.3503 2.00000
35 -10.3346 2.00000
36 -10.2378 2.00000
37 -10.2277 2.00000
38 -10.1203 2.00000
39 -10.0644 2.00000
40 -10.0530 2.00000
41 -9.7521 2.00000
42 -9.7111 2.00000
43 -9.6528 2.00000
44 -9.6394 2.00000
45 -9.5391 2.00000
46 -9.4381 2.00000
47 -9.3764 2.00000
48 -9.1584 2.00000
49 -9.1052 2.00000
50 -8.9124 2.00000
51 -8.8807 2.00000
52 -8.7400 2.00000
53 -8.6983 2.00000
54 -8.5221 2.00000
55 -8.3761 2.00000
56 -8.1621 2.00000
57 -8.1470 2.00000
58 -8.0151 2.00000
59 -7.8391 2.00000
60 -7.8119 2.00000
61 -7.7109 2.00000
62 -7.6441 2.00000
63 -7.6277 2.00000
64 -7.5626 2.00000
65 -7.2028 2.00000
66 -7.1286 2.00000
67 -7.0890 2.00000
68 -7.0332 2.00000
69 -7.0006 2.00000
70 -6.9552 2.00000
71 -6.9447 2.00000
72 -6.8895 2.00000
73 -6.8402 2.00000
74 -6.7491 2.00000
75 -6.7023 2.00000
76 -6.6134 2.00000
77 -6.5336 2.00000
78 -6.3853 2.00000
79 -6.3415 2.00000
80 -6.2591 2.00000
81 -6.0275 2.00000
82 -5.9143 2.00000
83 -5.8605 2.00000
84 -5.8351 2.00000
85 -5.7543 2.00000
86 -5.7176 2.00000
87 -5.7071 2.00000
88 -5.6600 2.00000
89 -5.6018 2.00000
90 -5.5667 2.00000
91 -5.4209 2.00000
92 -5.4056 2.00000
93 -5.2844 2.00000
94 -5.1990 2.00000
95 -5.1171 2.00000
96 -5.0413 2.00000
97 -4.9975 2.00000
98 -4.9961 2.00000
99 -4.9623 2.00000
100 -4.9225 2.00000
101 -4.8204 2.00000
102 -4.8106 2.00000
103 -4.7825 2.00000
104 -4.7300 2.00000
105 -4.7080 2.00000
106 -4.6695 2.00000
107 -4.6444 2.00000
108 -4.6317 2.00000
109 -4.5917 2.00000
110 -4.5560 2.00000
111 -4.5336 2.00000
112 -4.5007 2.00000
113 -4.4659 2.00000
114 -4.4229 2.00000
115 -4.3967 2.00000
116 -4.3276 2.00000
117 -4.2257 2.00000
118 -4.1519 2.00000
119 -4.1441 2.00000
120 -4.1121 2.00000
121 -4.0923 2.00000
122 -4.0538 2.00000
123 -3.8185 2.00000
124 -3.7543 2.00000
125 -3.7446 2.00000
126 -3.7271 2.00000
127 -3.6512 2.00000
128 -3.5813 2.00000
129 -3.5473 2.00000
130 -3.5138 2.00000
131 -3.4896 2.00000
132 -3.4762 2.00000
133 -3.4728 2.00000
134 -3.2173 2.00000
135 -3.1781 2.00000
136 -2.7487 2.00000
137 -2.6689 2.00000
138 -2.6502 2.00000
139 -2.5639 2.00000
140 -2.4719 2.00000
141 -2.3540 2.00000
142 -2.3489 2.00000
143 -2.3434 2.00000
144 -2.3164 2.00000
145 -2.2643 2.00000
146 -2.2547 2.00000
147 -2.2447 2.00000
148 -2.2172 2.00000
149 -2.1799 2.00000
150 -2.1282 2.00000
151 -2.0993 2.00000
152 -1.9829 2.00000
153 -1.9620 2.00000
154 -1.8581 2.00000
155 -1.7845 2.00000
156 -1.7262 2.00000
157 -1.6618 2.00000
158 -1.4521 2.00052
159 -1.2268 2.03862
160 -1.1238 2.06984
161 -0.9959 1.77021
162 -0.9632 1.57422
163 -0.8783 0.89919
164 -0.6745 -0.06298
165 0.2833 -0.00000
166 0.6098 -0.00000
167 0.6188 -0.00000
168 0.6807 -0.00000
169 0.6852 -0.00000
170 0.6875 -0.00000
171 0.8571 -0.00000
172 0.8887 -0.00000
173 0.9384 -0.00000
174 0.9693 -0.00000
175 1.0320 -0.00000
176 1.1853 -0.00000
177 1.2050 -0.00000
178 1.3544 -0.00000
179 1.5106 -0.00000
180 1.5783 -0.00000
181 1.6730 -0.00000
182 1.6798 -0.00000
183 2.0452 -0.00000
184 2.0576 -0.00000
185 2.1208 -0.00000
186 2.1994 -0.00000
187 2.2080 -0.00000
188 2.2532 -0.00000
189 2.3840 -0.00000
190 2.4075 -0.00000
191 2.4405 -0.00000
192 2.4606 -0.00000
193 2.4952 -0.00000
194 2.5149 -0.00000
195 2.5442 -0.00000
196 2.7847 -0.00000
197 2.7921 -0.00000
198 2.8655 -0.00000
199 2.9644 -0.00000
200 3.1287 -0.00000
201 3.1552 -0.00000
202 3.1621 -0.00000
203 3.1670 -0.00000
204 3.1832 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.3405 2.00000
2 -25.3008 2.00000
3 -24.6969 2.00000
4 -24.4975 2.00000
5 -21.5517 2.00000
6 -21.5504 2.00000
7 -21.5186 2.00000
8 -21.5172 2.00000
9 -21.4527 2.00000
10 -21.4451 2.00000
11 -21.4269 2.00000
12 -20.9070 2.00000
13 -20.8725 2.00000
14 -20.8598 2.00000
15 -20.8578 2.00000
16 -20.8199 2.00000
17 -20.8173 2.00000
18 -20.7716 2.00000
19 -20.6855 2.00000
20 -20.6012 2.00000
21 -20.5939 2.00000
22 -20.1738 2.00000
23 -16.0269 2.00000
24 -11.8578 2.00000
25 -11.8492 2.00000
26 -11.2421 2.00000
27 -11.2195 2.00000
28 -11.0303 2.00000
29 -10.9637 2.00000
30 -10.8511 2.00000
31 -10.8419 2.00000
32 -10.7863 2.00000
33 -10.6657 2.00000
34 -10.5907 2.00000
35 -10.5601 2.00000
36 -10.3838 2.00000
37 -10.3263 2.00000
38 -10.3152 2.00000
39 -10.2868 2.00000
40 -9.8131 2.00000
41 -9.7648 2.00000
42 -9.7299 2.00000
43 -9.6120 2.00000
44 -9.5899 2.00000
45 -9.4935 2.00000
46 -9.4368 2.00000
47 -9.3995 2.00000
48 -9.3911 2.00000
49 -9.3775 2.00000
50 -8.7807 2.00000
51 -8.7041 2.00000
52 -8.6927 2.00000
53 -8.4798 2.00000
54 -8.4698 2.00000
55 -8.3902 2.00000
56 -8.2939 2.00000
57 -8.1095 2.00000
58 -8.0181 2.00000
59 -7.8511 2.00000
60 -7.5530 2.00000
61 -7.5421 2.00000
62 -7.5004 2.00000
63 -7.4611 2.00000
64 -7.3982 2.00000
65 -7.3615 2.00000
66 -7.2339 2.00000
67 -7.0104 2.00000
68 -6.9714 2.00000
69 -6.8966 2.00000
70 -6.8807 2.00000
71 -6.7067 2.00000
72 -6.6666 2.00000
73 -6.5269 2.00000
74 -6.4849 2.00000
75 -6.3870 2.00000
76 -6.1322 2.00000
77 -6.0665 2.00000
78 -6.0143 2.00000
79 -5.9558 2.00000
80 -5.9134 2.00000
81 -5.8988 2.00000
82 -5.8495 2.00000
83 -5.8223 2.00000
84 -5.7734 2.00000
85 -5.6915 2.00000
86 -5.6401 2.00000
87 -5.5564 2.00000
88 -5.4643 2.00000
89 -5.4427 2.00000
90 -5.4353 2.00000
91 -5.3760 2.00000
92 -5.3578 2.00000
93 -5.3362 2.00000
94 -5.3012 2.00000
95 -5.2139 2.00000
96 -5.1820 2.00000
97 -5.0798 2.00000
98 -5.0502 2.00000
99 -5.0360 2.00000
100 -5.0008 2.00000
101 -4.9702 2.00000
102 -4.9312 2.00000
103 -4.9143 2.00000
104 -4.8883 2.00000
105 -4.8416 2.00000
106 -4.7885 2.00000
107 -4.6914 2.00000
108 -4.6659 2.00000
109 -4.6095 2.00000
110 -4.5801 2.00000
111 -4.5340 2.00000
112 -4.5222 2.00000
113 -4.5085 2.00000
114 -4.4398 2.00000
115 -4.3937 2.00000
116 -4.3286 2.00000
117 -4.3093 2.00000
118 -4.2422 2.00000
119 -4.2254 2.00000
120 -4.1001 2.00000
121 -4.0784 2.00000
122 -3.9893 2.00000
123 -3.9668 2.00000
124 -3.9311 2.00000
125 -3.9001 2.00000
126 -3.8469 2.00000
127 -3.8402 2.00000
128 -3.7021 2.00000
129 -3.6731 2.00000
130 -3.5684 2.00000
131 -3.4613 2.00000
132 -3.4333 2.00000
133 -3.3782 2.00000
134 -3.3571 2.00000
135 -3.2815 2.00000
136 -3.2657 2.00000
137 -3.1192 2.00000
138 -3.1105 2.00000
139 -3.0984 2.00000
140 -3.0465 2.00000
141 -2.9350 2.00000
142 -2.8952 2.00000
143 -2.7462 2.00000
144 -2.6774 2.00000
145 -2.6509 2.00000
146 -2.3463 2.00000
147 -2.3409 2.00000
148 -2.2547 2.00000
149 -2.2335 2.00000
150 -2.2158 2.00000
151 -2.2048 2.00000
152 -2.1689 2.00000
153 -2.0543 2.00000
154 -2.0491 2.00000
155 -1.9531 2.00000
156 -1.9159 2.00000
157 -1.8874 2.00000
158 -1.8630 2.00000
159 -1.7655 2.00000
160 -1.7144 2.00000
161 -1.6932 2.00000
162 -1.1223 2.06951
163 -0.9730 1.63818
164 -0.8813 0.92389
165 0.3562 -0.00000
166 0.3644 -0.00000
167 0.8204 -0.00000
168 0.8232 -0.00000
169 1.5243 -0.00000
170 1.5425 -0.00000
171 1.5847 -0.00000
172 1.6001 -0.00000
173 1.6199 -0.00000
174 1.6385 -0.00000
175 1.7707 -0.00000
176 1.7815 -0.00000
177 1.9578 -0.00000
178 1.9769 -0.00000
179 2.1705 -0.00000
180 2.1850 -0.00000
181 2.2414 -0.00000
182 2.2447 -0.00000
183 2.3399 -0.00000
184 2.3498 -0.00000
185 2.3679 -0.00000
186 2.3760 -0.00000
187 2.3806 -0.00000
188 2.3917 -0.00000
189 2.5711 -0.00000
190 2.5870 -0.00000
191 2.6167 -0.00000
192 2.6626 -0.00000
193 2.7934 -0.00000
194 2.8176 -0.00000
195 3.3063 -0.00000
196 3.3130 -0.00000
197 3.3949 -0.00000
198 3.4053 -0.00000
199 3.4690 -0.00000
200 3.4716 -0.00000
201 3.4914 -0.00000
202 3.5067 -0.00000
203 3.5773 -0.00000
204 3.6158 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.3442 2.00000
2 -25.2974 2.00000
3 -24.6971 2.00000
4 -24.4976 2.00000
5 -21.6919 2.00000
6 -21.6835 2.00000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
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Hartree 33008.74593-27743.74064 32087.88475 82.27135 -58.89159 -17.42789
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Total -1.4988717 -22.1812385 -18.3401154 1.4972973 -0.1736984 -3.2415593
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VOLUME and BASIS-vectors are now :
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0.412E+02 -.317E+03 0.500E+02 -.694E+02 0.318E+03 -.304E+02 0.282E+02 -.240E+00 -.196E+02 0.356E-03 -.487E-02 0.362E-03
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0.258E+02 0.621E+03 0.501E+02 -.495E+02 -.643E+03 -.563E+02 0.236E+02 0.210E+02 0.620E+01 0.104E-04 0.282E-02 -.532E-04
0.261E+02 0.623E+03 -.499E+02 -.499E+02 -.644E+03 0.564E+02 0.238E+02 0.210E+02 -.648E+01 0.107E-04 0.204E-02 -.496E-03
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0.260E+02 0.624E+03 0.506E+02 -.498E+02 -.645E+03 -.570E+02 0.238E+02 0.211E+02 0.645E+01 0.188E-04 0.185E-02 0.937E-04
0.260E+02 0.620E+03 -.504E+02 -.496E+02 -.640E+03 0.564E+02 0.236E+02 0.208E+02 -.597E+01 0.110E-04 0.258E-02 0.449E-03
0.405E+02 -.863E+02 0.308E+02 -.456E+02 0.872E+02 -.353E+02 0.511E+01 -.940E+00 0.447E+01 0.108E-04 -.717E-03 -.534E-04
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-.417E+02 0.110E+03 0.312E+02 0.470E+02 -.111E+03 -.359E+02 -.530E+01 0.868E+00 0.470E+01 0.686E-05 0.339E-03 -.595E-04
0.408E+02 -.850E+02 -.290E+02 -.459E+02 0.860E+02 0.335E+02 0.504E+01 -.103E+01 -.443E+01 0.436E-04 -.691E-03 -.824E-04
0.306E+02 -.120E+03 0.841E+00 -.321E+02 0.122E+03 -.177E+01 0.301E+01 -.458E+01 0.234E+01 0.948E-04 -.764E-03 0.878E-04
-.415E+02 0.110E+03 -.311E+02 0.468E+02 -.110E+03 0.358E+02 -.529E+01 0.856E+00 -.470E+01 -.203E-05 0.331E-03 -.255E-04
-.412E+02 0.109E+03 0.304E+02 0.464E+02 -.110E+03 -.350E+02 -.527E+01 0.866E+00 0.465E+01 0.716E-07 0.466E-03 0.558E-04
-.361E+02 -.117E+03 0.197E+02 0.416E+02 0.123E+03 -.198E+02 -.559E+01 -.581E+01 -.106E+00 0.746E-04 -.844E-03 0.631E-04
0.378E+02 -.831E+02 0.285E+02 -.430E+02 0.841E+02 -.328E+02 0.518E+01 -.975E+00 0.433E+01 -.343E-05 -.702E-03 -.854E-04
-.412E+02 0.109E+03 -.310E+02 0.465E+02 -.110E+03 0.357E+02 -.527E+01 0.825E+00 -.468E+01 -.226E-05 0.474E-03 0.239E-04
-.415E+02 0.110E+03 0.312E+02 0.468E+02 -.111E+03 -.359E+02 -.529E+01 0.865E+00 0.470E+01 -.227E-05 0.339E-03 -.569E-04
0.338E+02 -.843E+02 -.331E+02 -.388E+02 0.853E+02 0.375E+02 0.496E+01 -.920E+00 -.442E+01 0.928E-05 -.694E-03 -.835E-04
-.416E+02 0.110E+03 -.311E+02 0.469E+02 -.111E+03 0.357E+02 -.530E+01 0.860E+00 -.470E+01 -.971E-06 0.325E-03 -.237E-04
-.412E+02 0.109E+03 0.305E+02 0.464E+02 -.110E+03 -.352E+02 -.527E+01 0.836E+00 0.466E+01 -.768E-05 0.465E-03 0.562E-04
0.190E+02 -.110E+03 -.262E+02 -.195E+02 0.112E+03 0.266E+02 0.898E-01 -.132E+01 -.303E-01 -.993E-03 -.144E-02 0.164E-02
0.247E+02 -.468E+03 -.454E+02 -.279E+02 0.476E+03 0.478E+02 0.323E+01 -.805E+01 -.194E+01 -.238E-02 -.868E-02 0.444E-02
-.220E+03 -.756E+03 -.674E+02 0.263E+03 0.770E+03 0.606E+02 -.427E+02 -.147E+02 0.670E+01 0.788E-03 -.588E-02 0.212E-02
0.751E+01 -.758E+03 0.354E+03 -.649E+01 0.779E+03 -.397E+03 -.573E+00 -.221E+02 0.430E+02 -.299E-02 -.754E-02 -.239E-02
0.516E+02 -.783E+03 -.334E+03 -.631E+02 0.801E+03 0.378E+03 0.115E+02 -.174E+02 -.440E+02 -.265E-03 -.473E-02 0.257E-03
0.215E+03 -.736E+03 0.193E+02 -.254E+03 0.749E+03 -.101E+02 0.384E+02 -.127E+02 -.891E+01 -.239E-03 -.556E-02 0.967E-03
0.804E+02 -.822E+03 -.120E+03 -.818E+02 0.839E+03 0.122E+03 0.137E+01 -.181E+02 -.136E+01 -.400E-02 0.337E-02 0.701E-02
-.179E+03 -.819E+03 0.246E+03 0.183E+03 0.825E+03 -.250E+03 -.332E+01 -.573E+01 0.403E+01 -.201E-04 -.403E-02 0.737E-03
-----------------------------------------------------------------------------------------------
-.939E+02 0.291E+02 0.213E+02 -.114E-12 0.114E-12 0.114E-12 0.940E+02 -.291E+02 -.213E+02 -.112E-01 -.711E-01 0.164E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50187 7.78011 0.68240 -0.001843 -0.004428 -0.008584
6.50539 9.75490 4.81733 -0.003908 -0.002678 0.015630
0.75352 7.77735 2.09049 0.001380 -0.007462 0.008377
0.75621 9.70466 3.44496 -0.008300 0.002191 -0.013348
6.56269 13.71212 4.72781 0.022356 -0.010478 -0.027439
0.79062 13.60813 3.32749 -0.005941 0.021888 -0.017829
6.49984 11.61013 0.71273 -0.017220 0.014036 -0.002953
6.47394 5.80791 4.79129 0.002348 0.004492 0.001239
0.75957 11.60781 2.08752 0.004050 -0.001882 0.001394
0.72607 5.79026 3.40286 0.002693 -0.002260 -0.002041
2.63760 16.62502 5.67429 -0.516893 0.823007 -0.584810
6.50334 7.79351 6.11793 0.005878 0.001395 -0.005184
6.50767 9.71845 10.17574 -0.003543 0.010484 0.013977
0.75500 7.80790 7.51925 0.004747 -0.003879 0.021211
0.76342 9.78935 8.80501 -0.001793 -0.012388 -0.026805
6.52172 13.59938 10.29272 -0.102830 -0.032969 0.047485
0.76465 13.68507 8.92068 -0.214899 -1.330950 0.793352
6.51702 11.75380 6.08836 -0.003264 -0.025324 -0.003357
6.47402 5.78877 10.21636 0.008570 -0.002007 -0.001914
0.76436 11.77644 7.49880 -0.028010 -0.116078 0.004348
0.72711 5.81272 8.83205 0.006280 0.001465 -0.011602
2.66945 7.77982 0.68333 0.001328 -0.004024 -0.008179
2.67605 9.74352 4.81155 0.001048 0.001758 0.004928
4.58608 7.78107 2.08907 -0.003749 0.000453 0.012365
4.59284 9.70968 3.44339 0.000852 0.007347 -0.007021
2.70472 13.64851 4.69894 0.004944 0.106796 -0.014786
4.64175 13.65836 3.35945 0.038637 -0.091784 -0.084292
2.68908 11.60604 0.72539 0.024343 0.027212 -0.001188
2.64207 5.80222 4.79047 0.006279 -0.000310 -0.003554
4.60199 11.63703 2.12116 -0.003432 -0.044064 -0.005088
4.55825 5.79316 3.40201 0.005121 -0.000090 0.000466
2.66887 7.78648 6.11732 0.001073 0.004241 -0.004272
2.67961 9.71932 10.17951 0.000895 0.008725 0.019287
4.58580 7.79881 7.51437 0.005793 -0.000604 0.009593
4.59340 9.77244 8.80301 -0.005421 -0.002555 -0.011341
2.68276 13.59352 10.31001 0.003638 -0.053313 0.038273
4.58674 13.67421 8.91124 -0.028605 0.031352 0.054532
2.68256 11.72983 6.09514 0.001431 -0.010839 0.031812
2.64236 5.78870 10.21750 0.004387 -0.003892 -0.002192
4.60042 11.75522 7.49677 0.000100 0.013720 0.013372
4.55782 5.80802 8.83156 0.005434 -0.001462 -0.004183
4.60667 16.71489 8.03570 -0.024891 -0.009840 0.054459
2.65247 14.99013 5.67300 0.548702 0.021141 -0.259458
0.86028 14.93175 2.28773 -0.006816 -0.033496 0.030227
2.55842 4.50366 5.86372 0.005684 0.010060 0.006254
0.64130 4.48210 2.34120 0.001805 0.003972 -0.009309
2.77214 14.91762 0.50203 0.018320 -0.035871 -0.029629
0.91032 15.10002 8.24296 -1.203172 4.232631 -2.183485
2.55783 4.48339 0.44512 0.002512 0.003744 0.007842
0.64367 4.52695 7.74386 0.001873 -0.001568 -0.009759
6.54643 15.04593 5.70412 -0.024759 0.089371 0.085275
4.71689 14.93498 2.26689 -0.051325 0.019817 0.133295
6.38928 4.51173 5.86736 0.003654 0.008200 0.004908
4.47517 4.48544 2.33971 0.002580 0.006889 -0.007483
6.60556 14.93127 0.47801 0.040026 -0.031704 -0.046089
4.54329 15.07716 8.04801 -0.007462 -0.020356 -0.008984
6.39059 4.48375 0.44435 0.001283 0.006370 0.008566
4.47384 4.52011 7.74602 0.002375 0.001895 -0.009310
0.09407 15.03416 1.63682 0.002427 -0.001239 0.008428
7.14966 4.42812 6.51986 -0.000780 -0.007288 -0.004411
1.39974 4.39228 1.68907 -0.000851 -0.006651 0.003382
2.00773 15.03286 1.15447 -0.001202 0.004992 -0.009552
0.33704 15.89598 7.82452 1.499295 -2.575818 1.404629
7.14836 4.39546 1.09778 -0.000947 -0.008415 -0.006575
1.40524 4.43637 7.09374 -0.002177 -0.008519 0.004575
7.24545 15.73401 5.69732 -0.035835 -0.026694 -0.175151
3.93543 15.04311 1.63372 -0.006076 -0.000522 0.002740
3.31764 4.41937 6.51707 0.001004 -0.007646 -0.005049
5.23317 4.39598 1.68677 -0.001978 -0.006410 0.005594
5.84387 15.03249 1.13859 -0.013572 0.015945 -0.006057
3.31665 4.39458 1.09705 -0.002570 -0.006856 -0.004125
5.23488 4.43371 7.09455 -0.000356 -0.009968 0.004106
3.45485 18.67550 6.97099 -0.405863 0.813833 0.332710
3.55954 17.37438 6.87444 -0.010011 0.337912 0.460345
6.13785 17.10540 7.81749 0.343581 0.034682 -0.065477
2.67474 17.25476 4.19487 0.444733 -0.667246 0.404392
4.23987 17.23887 9.49245 -0.039944 0.012236 0.082936
1.09793 16.90404 6.03227 -1.058633 0.121281 0.322314
3.28098 20.03467 7.21330 -0.016022 -1.693586 0.072761
4.33301 18.85979 5.67052 0.781434 0.099875 -0.839513
-----------------------------------------------------------------------------------
total drift: -0.000929 -0.005703 0.042969
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -442.8164119527 eV
energy without entropy= -442.7659239413 energy(sigma->0) = -442.79958262
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 11.4 %
volume of typ 2: 1.2 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.724 0.925 0.057 1.706
2 0.724 0.926 0.061 1.711
3 0.724 0.925 0.057 1.707
4 0.723 0.932 0.062 1.718
5 0.704 0.925 0.165 1.794
6 0.709 0.929 0.151 1.789
7 0.726 0.940 0.059 1.725
8 0.706 0.915 0.148 1.770
9 0.726 0.939 0.060 1.724
10 0.706 0.917 0.149 1.772
11 0.629 0.951 0.478 2.058
12 0.725 0.926 0.057 1.708
13 0.723 0.931 0.062 1.716
14 0.725 0.924 0.057 1.706
15 0.723 0.921 0.060 1.705
16 0.713 0.924 0.151 1.788
17 0.706 0.947 0.208 1.862
18 0.726 0.919 0.056 1.701
19 0.706 0.917 0.149 1.773
20 0.727 0.920 0.055 1.702
21 0.706 0.915 0.149 1.770
22 0.724 0.925 0.057 1.706
23 0.723 0.927 0.061 1.712
24 0.724 0.925 0.057 1.706
25 0.723 0.933 0.062 1.718
26 0.705 0.919 0.163 1.787
27 0.709 0.923 0.151 1.784
28 0.726 0.940 0.059 1.725
29 0.706 0.915 0.148 1.770
30 0.726 0.935 0.059 1.720
31 0.706 0.916 0.149 1.771
32 0.725 0.927 0.057 1.709
33 0.723 0.930 0.062 1.715
34 0.725 0.925 0.057 1.708
35 0.723 0.924 0.060 1.708
36 0.712 0.922 0.152 1.786
37 0.705 0.910 0.166 1.781
38 0.725 0.923 0.056 1.704
39 0.706 0.917 0.149 1.773
40 0.725 0.919 0.055 1.699
41 0.706 0.915 0.149 1.771
42 0.628 0.959 0.491 2.078
43 1.239 2.965 0.006 4.210
44 1.247 2.935 0.009 4.191
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.247 2.935 0.009 4.192
48 1.234 2.953 0.007 4.193
49 1.247 2.932 0.009 4.188
50 1.247 2.933 0.009 4.189
51 1.243 2.946 0.010 4.198
52 1.246 2.937 0.009 4.193
53 1.247 2.932 0.009 4.188
54 1.247 2.932 0.009 4.188
55 1.248 2.934 0.009 4.190
56 1.236 2.970 0.005 4.212
57 1.247 2.932 0.009 4.188
58 1.247 2.932 0.009 4.188
59 0.137 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.136 0.006 0.000 0.142
63 0.120 0.004 0.000 0.124
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.146 0.006 0.000 0.152
67 0.136 0.006 0.000 0.142
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.136 0.006 0.000 0.142
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.093 0.003 0.000 0.096
74 0.992 2.129 0.007 3.129
75 1.472 3.757 0.005 5.234
76 1.476 3.740 0.006 5.221
77 1.475 3.750 0.006 5.230
78 1.470 3.768 0.005 5.243
79 1.486 3.620 0.001 5.108
80 1.500 3.586 0.002 5.087
--------------------------------------------------
tot 61.76 110.36 5.05 177.17
total amount of memory used by VASP MPI-rank0 810223. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9208. 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): 839.315
User time (sec): 837.495
System time (sec): 1.820
Elapsed time (sec): 839.347
Maximum memory used (kb): 1596200.
Average memory used (kb): N/A
Minor page faults: 184741
Major page faults: 0
Voluntary context switches: 9452