iterations/neb0_image03_iter4_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 08:41:47
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 0.098 0.383 0.318- 9 2.34 2 2.36 3 2.36 23 2.36
5 0.855 0.541 0.436- 51 1.64 6 2.36 27 2.36 18 2.39
6 0.103 0.537 0.307- 44 1.68 9 2.36 5 2.36 26 2.36
7 0.849 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 2.36 28 2.36 7 2.36
10 0.095 0.228 0.314- 46 1.69 8 2.37 29 2.37 3 2.38
11 0.349 0.657 0.521- 76 1.57 78 1.63 43 1.64 74 1.68
12 0.848 0.308 0.564- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.849 0.383 0.939- 7 2.34 35 2.36 1 2.36 15 2.36
14 0.098 0.308 0.694- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.099 0.386 0.812- 33 2.36 13 2.36 14 2.36 20 2.38
16 0.851 0.537 0.950- 55 1.68 7 2.35 17 2.36 37 2.38
17 0.100 0.541 0.822- 48 1.57 16 2.36 36 2.37 20 2.39
18 0.850 0.464 0.562- 2 2.37 20 2.37 40 2.38 5 2.39
19 0.845 0.228 0.943- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.099 0.465 0.692- 18 2.37 38 2.38 15 2.38 17 2.39
21 0.095 0.229 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 2.37
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 2 2.36 23 2.36 24 2.36
26 0.354 0.539 0.434- 43 1.64 27 2.36 6 2.36 38 2.38
27 0.606 0.539 0.309- 52 1.68 26 2.36 5 2.36 30 2.37
28 0.350 0.458 0.066- 33 2.34 36 2.35 9 2.36 30 2.37
29 0.345 0.229 0.442- 45 1.69 10 2.37 31 2.37 32 2.39
30 0.600 0.459 0.195- 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 0.349 0.383 0.939- 28 2.34 22 2.36 35 2.36 15 2.36
34 0.598 0.308 0.693- 35 2.36 32 2.37 12 2.37 41 2.39
35 0.599 0.386 0.812- 13 2.36 34 2.36 33 2.36 40 2.37
36 0.349 0.537 0.951- 47 1.68 28 2.35 37 2.36 17 2.37
37 0.598 0.540 0.823- 56 1.64 36 2.36 16 2.38 40 2.38
38 0.350 0.463 0.563- 23 2.37 40 2.38 26 2.38 20 2.38
39 0.345 0.228 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 0.740- 77 1.60 75 1.61 56 1.64 74 1.68
43 0.350 0.592 0.522- 11 1.64 26 1.64
44 0.112 0.590 0.212- 59 1.01 6 1.68
45 0.334 0.178 0.541- 68 1.01 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.361 0.589 0.046- 62 1.01 36 1.68
48 0.114 0.596 0.755- 63 0.98 17 1.57
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.084 0.178 0.715- 65 1.01 21 1.69
51 0.851 0.595 0.523- 66 0.98 5 1.64
52 0.615 0.589 0.209- 67 1.01 27 1.68
53 0.834 0.178 0.542- 60 1.01 8 1.69
54 0.584 0.177 0.216- 69 1.00 31 1.69
55 0.862 0.589 0.044- 70 1.01 16 1.68
56 0.593 0.595 0.743- 37 1.64 42 1.64
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.584 0.178 0.715- 72 1.01 41 1.69
59 0.012 0.593 0.152- 44 1.01
60 0.933 0.175 0.602- 53 1.01
61 0.182 0.173 0.156- 46 1.00
62 0.262 0.593 0.106- 47 1.01
63 0.037 0.625 0.729- 48 0.98
64 0.933 0.173 0.101- 57 1.00
65 0.183 0.175 0.655- 50 1.01
66 0.943 0.621 0.524- 51 0.98
67 0.513 0.594 0.151- 52 1.01
68 0.433 0.174 0.602- 45 1.01
69 0.683 0.173 0.156- 54 1.00
70 0.762 0.593 0.105- 55 1.01
71 0.433 0.173 0.101- 49 1.00
72 0.683 0.175 0.655- 58 1.01
73 0.454 0.733 0.642- 74 1.21
74 0.466 0.686 0.634- 73 1.21 42 1.68 11 1.68
75 0.803 0.674 0.721- 42 1.61
76 0.362 0.681 0.388- 11 1.57
77 0.556 0.681 0.876- 42 1.60
78 0.145 0.668 0.550- 11 1.63
79 0.427 0.793 0.666-
80 0.567 0.762 0.539-
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)
0.848243500 0.307020740 0.063115020
0.848654160 0.385119430 0.444548960
0.098088600 0.306957560 0.193019260
0.098483480 0.383090020 0.317967190
0.855454740 0.541308560 0.436069560
0.103255260 0.537253530 0.307442890
0.848536130 0.458229130 0.065582490
0.844584210 0.229160390 0.442075620
0.099071110 0.458257990 0.192780550
0.094549150 0.228493120 0.314086000
0.349072610 0.656594460 0.521317940
0.848299960 0.307586100 0.564400510
0.849189730 0.383486510 0.938941080
0.098233810 0.307990000 0.693597220
0.099377680 0.386116340 0.812341080
0.850670050 0.536863810 0.949723750
0.099566880 0.541151290 0.821729050
0.850194260 0.464035630 0.562172490
0.844575200 0.228416010 0.942749780
0.099449820 0.464661270 0.692258740
0.094614180 0.229299370 0.815009490
0.348075240 0.306996160 0.063174110
0.348947350 0.384729170 0.444101400
0.598216340 0.307002090 0.192843020
0.599060780 0.383174140 0.317738240
0.353729780 0.539104240 0.433937760
0.605518690 0.538629580 0.309050260
0.350146280 0.458092460 0.066490500
0.344616160 0.228983300 0.442023710
0.600195910 0.458971540 0.194651770
0.594622470 0.228513430 0.313928440
0.348109170 0.307351580 0.564382150
0.349247960 0.383498610 0.939220370
0.598185320 0.307748080 0.693351500
0.599224440 0.385635570 0.812400620
0.349288650 0.536683340 0.951079590
0.598112850 0.539681620 0.822649600
0.349758070 0.463176520 0.562791890
0.344526320 0.228404320 0.942836920
0.600097680 0.463943510 0.692029910
0.594518590 0.229176190 0.815007860
0.600711150 0.659554570 0.740487220
0.349944380 0.591838280 0.521868120
0.112036060 0.589540070 0.211659770
0.333651430 0.177746430 0.541254760
0.083507740 0.176832360 0.216045550
0.361281820 0.588857870 0.046161580
0.113638890 0.595997330 0.754518710
0.333554580 0.176822570 0.041087070
0.083766250 0.178447860 0.714705230
0.850651280 0.594508800 0.522877470
0.615090440 0.589276410 0.209291610
0.833604910 0.178017460 0.541558460
0.583777270 0.176850690 0.215883540
0.861998050 0.589382320 0.044139110
0.592598750 0.594721060 0.742915590
0.833752700 0.176844610 0.041036490
0.583620620 0.178280400 0.714853810
0.012121540 0.593449470 0.151558050
0.932850640 0.174739630 0.601764940
0.182478640 0.173310770 0.155864330
0.261705660 0.593436840 0.106447770
0.037181480 0.625043090 0.728772210
0.932617320 0.173419380 0.101367690
0.183132780 0.174958560 0.654672160
0.943347050 0.621071960 0.523697140
0.513241190 0.593591400 0.150918610
0.432756660 0.174451270 0.601534600
0.682672990 0.173369770 0.155604130
0.762379120 0.593383000 0.105005750
0.432584130 0.173343880 0.101248190
0.682933050 0.174919210 0.654723440
0.454278550 0.733237920 0.641956790
0.466499100 0.685582010 0.633752750
0.803164630 0.674301360 0.721385940
0.361510590 0.681021370 0.388330050
0.556332860 0.680781140 0.875666590
0.144568430 0.668437750 0.550116130
0.426796150 0.792631110 0.665630440
0.567341230 0.761847630 0.539271250
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)
0.84824350 0.30702074 0.06311502
0.84865416 0.38511943 0.44454896
0.09808860 0.30695756 0.19301926
0.09848348 0.38309002 0.31796719
0.85545474 0.54130856 0.43606956
0.10325526 0.53725353 0.30744289
0.84853613 0.45822913 0.06558249
0.84458421 0.22916039 0.44207562
0.09907111 0.45825799 0.19278055
0.09454915 0.22849312 0.31408600
0.34907261 0.65659446 0.52131794
0.84829996 0.30758610 0.56440051
0.84918973 0.38348651 0.93894108
0.09823381 0.30799000 0.69359722
0.09937768 0.38611634 0.81234108
0.85067005 0.53686381 0.94972375
0.09956688 0.54115129 0.82172905
0.85019426 0.46403563 0.56217249
0.84457520 0.22841601 0.94274978
0.09944982 0.46466127 0.69225874
0.09461418 0.22929937 0.81500949
0.34807524 0.30699616 0.06317411
0.34894735 0.38472917 0.44410140
0.59821634 0.30700209 0.19284302
0.59906078 0.38317414 0.31773824
0.35372978 0.53910424 0.43393776
0.60551869 0.53862958 0.30905026
0.35014628 0.45809246 0.06649050
0.34461616 0.22898330 0.44202371
0.60019591 0.45897154 0.19465177
0.59462247 0.22851343 0.31392844
0.34810917 0.30735158 0.56438215
0.34924796 0.38349861 0.93922037
0.59818532 0.30774808 0.69335150
0.59922444 0.38563557 0.81240062
0.34928865 0.53668334 0.95107959
0.59811285 0.53968162 0.82264960
0.34975807 0.46317652 0.56279189
0.34452632 0.22840432 0.94283692
0.60009768 0.46394351 0.69202991
0.59451859 0.22917619 0.81500786
0.60071115 0.65955457 0.74048722
0.34994438 0.59183828 0.52186812
0.11203606 0.58954007 0.21165977
0.33365143 0.17774643 0.54125476
0.08350774 0.17683236 0.21604555
0.36128182 0.58885787 0.04616158
0.11363889 0.59599733 0.75451871
0.33355458 0.17682257 0.04108707
0.08376625 0.17844786 0.71470523
0.85065128 0.59450880 0.52287747
0.61509044 0.58927641 0.20929161
0.83360491 0.17801746 0.54155846
0.58377727 0.17685069 0.21588354
0.86199805 0.58938232 0.04413911
0.59259875 0.59472106 0.74291559
0.83375270 0.17684461 0.04103649
0.58362062 0.17828040 0.71485381
0.01212154 0.59344947 0.15155805
0.93285064 0.17473963 0.60176494
0.18247864 0.17331077 0.15586433
0.26170566 0.59343684 0.10644777
0.03718148 0.62504309 0.72877221
0.93261732 0.17341938 0.10136769
0.18313278 0.17495856 0.65467216
0.94334705 0.62107196 0.52369714
0.51324119 0.59359140 0.15091861
0.43275666 0.17445127 0.60153460
0.68267299 0.17336977 0.15560413
0.76237912 0.59338300 0.10500575
0.43258413 0.17334388 0.10124819
0.68293305 0.17491921 0.65472344
0.45427855 0.73323792 0.64195679
0.46649910 0.68558201 0.63375275
0.80316463 0.67430136 0.72138594
0.36151059 0.68102137 0.38833005
0.55633286 0.68078114 0.87566659
0.14456843 0.66843775 0.55011613
0.42679615 0.79263111 0.66563044
0.56734123 0.76184763 0.53927125
position of ions in cartesian coordinates (Angst):
6.50017476 7.77566867 0.68399388
6.50332169 9.75361171 4.81769266
0.75166275 7.77406856 2.09179991
0.75468876 9.70221446 3.44589311
6.55543522 13.70928885 4.72579920
0.79125538 13.60659035 3.33183853
6.50241722 11.60520259 0.71073450
6.47213326 5.80376187 4.79088843
0.75919182 11.60593351 2.08921294
0.72453959 5.78686246 3.40383164
2.67497832 16.62904261 5.64965806
6.50060742 7.78998709 6.11655507
6.50742582 9.71225605 10.17554861
0.75277551 7.80021634 7.51669341
0.76154110 9.77885965 8.80355149
6.51876966 13.59672022 10.29240321
0.76299096 13.70530580 8.90529136
6.51512363 11.75225917 6.09240944
6.47206422 5.78490955 10.21682448
0.76209392 11.76810426 7.50218795
0.72503792 5.80728170 8.83246975
2.66733537 7.77504615 0.68463426
2.67401844 9.74372791 4.81284234
4.58419164 7.77519633 2.08988995
4.59066266 9.70434490 3.44341192
2.71066668 13.65346180 4.70269633
4.64015027 13.64144047 3.34925802
2.68320596 11.60174126 0.72057484
2.64082810 5.79927685 4.79032587
4.59936128 11.62400502 2.10949184
4.55665145 5.78737683 3.40212413
2.66759538 7.78404759 6.11635610
2.67632204 9.71256250 10.17857535
4.58395393 7.79408942 7.51403048
4.59191681 9.76668357 8.80419674
2.67663385 13.59214961 10.30709680
4.58339858 13.66808464 8.91526760
2.68023107 11.73050118 6.09912204
2.64013964 5.78461349 10.21776884
4.59860853 11.74992612 7.49970806
4.55585541 5.80416202 8.83245208
4.60330961 16.70401095 8.02485253
2.68165878 14.98901465 5.65562050
0.85854353 14.93080972 2.29381196
2.55680427 4.50164164 5.86571856
0.63992816 4.47849172 2.34134180
2.76853871 14.91353219 0.50026504
0.87082618 15.09434758 8.17691544
2.55606210 4.47824377 0.44527126
0.64190915 4.51940619 7.74544640
6.51862582 15.05664877 5.66655909
4.71349955 14.92413221 2.26814759
6.38799779 4.50850580 5.86900984
4.47354360 4.47895595 2.33958605
6.60557726 14.92681451 0.47834701
4.54114348 15.06202451 8.05116941
6.38913032 4.47880196 0.44472311
4.47234317 4.51516507 7.74705660
0.09288857 15.02981997 1.64247399
7.14852774 4.42549082 6.52148311
1.39835207 4.38930322 1.68914227
2.00547664 15.02950010 1.15360216
0.28492540 15.82996631 7.89789392
7.14673978 4.39205390 1.09854801
1.40336481 4.43103548 7.09485241
7.22896278 15.72939267 5.67544207
3.93301856 15.03341451 1.63554422
3.31625756 4.41818775 6.51898686
5.23139139 4.39079747 1.68632241
5.84218743 15.02813653 1.13797461
3.31493545 4.39014177 1.09725296
5.23338426 4.43003890 7.09540815
3.48118196 18.57013021 6.95705264
3.57482925 17.36318710 6.86814333
6.15473088 17.07749110 7.81784699
2.77029180 17.24768342 4.20843372
4.26323434 17.24159931 9.48982651
1.10784234 16.92898814 5.96175153
3.27058158 20.07433402 7.21361014
4.34759258 19.29470545 5.84422275
--------------------------------------------------------------------------------------------------------
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 810229. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9214. 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 2359
Maximum index for augmentation-charges 4211 (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 : 1696
total energy-change (2. order) : 0.2098879E+04 (-0.1160075E+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 = 22350.61045361
-Hartree energ DENC = -36531.51151225
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.77472993
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00965655
eigenvalues EBANDS = -530.09141832
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2098.87926241 eV
energy without entropy = 2098.86960586 energy(sigma->0) = 2098.87604356
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.2235596E+04 (-0.2146345E+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 = 22350.61045361
-Hartree energ DENC = -36531.51151225
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.77472993
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01043927
eigenvalues EBANDS = -2765.68793372
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -136.71647028 eV
energy without entropy = -136.72690955 energy(sigma->0) = -136.71995004
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.3274826E+03 (-0.3234010E+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 = 22350.61045361
-Hartree energ DENC = -36531.51151225
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.77472993
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03112128
eigenvalues EBANDS = -3093.12901639
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -464.19911350 eV
energy without entropy = -464.16799222 energy(sigma->0) = -464.18873974
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) :-0.1281090E+02 (-0.1276333E+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 = 22350.61045361
-Hartree energ DENC = -36531.51151225
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.77472993
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02970875
eigenvalues EBANDS = -3105.94132773
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.01001230 eV
energy without entropy = -476.98030356 energy(sigma->0) = -477.00010939
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2076
total energy-change (2. order) :-0.4568084E+00 (-0.4565710E+00)
number of electron 325.9999769 magnetization
augmentation part 12.3144020 magnetization
Broyden mixing:
rms(total) = 0.43301E+01 rms(broyden)= 0.43271E+01
rms(prec ) = 0.45281E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22350.61045361
-Hartree energ DENC = -36531.51151225
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.77472993
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02965038
eigenvalues EBANDS = -3106.39819447
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.46682068 eV
energy without entropy = -477.43717030 energy(sigma->0) = -477.45693722
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.2831960E+02 (-0.1466569E+02)
number of electron 325.9999743 magnetization
augmentation part 7.8823544 magnetization
Broyden mixing:
rms(total) = 0.41074E+01 rms(broyden)= 0.41050E+01
rms(prec ) = 0.45117E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5405
0.5405
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22350.61045361
-Hartree energ DENC = -36921.09835986
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.79960648
PAW double counting = 20003.60260965 -19335.10559597
entropy T*S EENTRO = 0.06061982
eigenvalues EBANDS = -2708.89842933
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -449.14722139 eV
energy without entropy = -449.20784121 energy(sigma->0) = -449.16742800
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) :-0.5101078E+01 (-0.1889317E+02)
number of electron 325.9999821 magnetization
augmentation part 9.6340594 magnetization
Broyden mixing:
rms(total) = 0.21859E+01 rms(broyden)= 0.21825E+01
rms(prec ) = 0.23203E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7646
1.1669 0.3623
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22350.61045361
-Hartree energ DENC = -36957.96991003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.31365068
PAW double counting = 23617.26952710 -22946.86570214
entropy T*S EENTRO = -0.01955703
eigenvalues EBANDS = -2677.46863628
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -454.24829989 eV
energy without entropy = -454.22874285 energy(sigma->0) = -454.24178087
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) : 0.6361169E+01 (-0.9879565E+00)
number of electron 325.9999818 magnetization
augmentation part 9.6683098 magnetization
Broyden mixing:
rms(total) = 0.13609E+01 rms(broyden)= 0.13607E+01
rms(prec ) = 0.14946E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1193
0.4060 0.9581 1.9937
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22350.61045361
-Hartree energ DENC = -37009.15247933
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.23596131
PAW double counting = 29259.87455356 -28590.45414516
entropy T*S EENTRO = -0.01121146
eigenvalues EBANDS = -2623.87213714
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.88713041 eV
energy without entropy = -447.87591895 energy(sigma->0) = -447.88339325
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) : 0.2589492E+01 (-0.1845103E+01)
number of electron 325.9999788 magnetization
augmentation part 8.8272681 magnetization
Broyden mixing:
rms(total) = 0.12073E+01 rms(broyden)= 0.11989E+01
rms(prec ) = 0.12651E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8915
1.9781 0.9716 0.3928 0.2237
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22350.61045361
-Hartree energ DENC = -37035.38205168
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.52615377
PAW double counting = 35070.22185231 -34402.03624449
entropy T*S EENTRO = 0.00811978
eigenvalues EBANDS = -2600.12779570
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.29763820 eV
energy without entropy = -445.30575798 energy(sigma->0) = -445.30034479
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) : 0.7842788E+00 (-0.3876430E+00)
number of electron 325.9999789 magnetization
augmentation part 8.8198197 magnetization
Broyden mixing:
rms(total) = 0.11025E+01 rms(broyden)= 0.11019E+01
rms(prec ) = 0.11597E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8332
1.9293 0.9689 0.4034 0.4322 0.4322
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22350.61045361
-Hartree energ DENC = -37037.54652725
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.56213214
PAW double counting = 35199.02161116 -34530.58188367
entropy T*S EENTRO = 0.01171292
eigenvalues EBANDS = -2597.47273251
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.51335941 eV
energy without entropy = -444.52507232 energy(sigma->0) = -444.51726371
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) : 0.6175969E+00 (-0.4192577E-01)
number of electron 325.9999786 magnetization
augmentation part 8.8462240 magnetization
Broyden mixing:
rms(total) = 0.10064E+01 rms(broyden)= 0.10058E+01
rms(prec ) = 0.10673E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8748
1.6945 0.9536 0.9536 0.9350 0.4104 0.3018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22350.61045361
-Hartree energ DENC = -37037.24502306
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.41464685
PAW double counting = 34905.06084633 -34236.37539528
entropy T*S EENTRO = 0.02106626
eigenvalues EBANDS = -2597.26423146
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.89576253 eV
energy without entropy = -443.91682879 energy(sigma->0) = -443.90278461
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.8920599E+00 (-0.2243828E+01)
number of electron 325.9999816 magnetization
augmentation part 9.6213193 magnetization
Broyden mixing:
rms(total) = 0.93906E+00 rms(broyden)= 0.92800E+00
rms(prec ) = 0.10516E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9104
2.1314 1.0267 1.0267 0.7459 0.7459 0.4004 0.2957
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22350.61045361
-Hartree energ DENC = -37041.70343845
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.62748472
PAW double counting = 33853.65152300 -33184.32145879
entropy T*S EENTRO = -0.00700933
eigenvalues EBANDS = -2593.52725139
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.78782243 eV
energy without entropy = -444.78081310 energy(sigma->0) = -444.78548599
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) : 0.1534765E+01 (-0.6795079E-01)
number of electron 325.9999796 magnetization
augmentation part 9.2381876 magnetization
Broyden mixing:
rms(total) = 0.32105E+00 rms(broyden)= 0.31649E+00
rms(prec ) = 0.33804E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8211
2.1549 1.0026 1.0026 0.7566 0.7566 0.4013 0.2932 0.2012
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22350.61045361
-Hartree energ DENC = -37041.85515395
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.03482687
PAW double counting = 34857.99507404 -34188.76738825
entropy T*S EENTRO = -0.04986289
eigenvalues EBANDS = -2593.10288093
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.25305729 eV
energy without entropy = -443.20319440 energy(sigma->0) = -443.23643633
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.6322179E-02 (-0.6378283E-01)
number of electron 325.9999797 magnetization
augmentation part 9.1148984 magnetization
Broyden mixing:
rms(total) = 0.21414E+00 rms(broyden)= 0.20854E+00
rms(prec ) = 0.21617E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8596
2.2247 1.4461 1.0364 0.8646 0.5454 0.5454 0.4175 0.3282 0.3282
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22350.61045361
-Hartree energ DENC = -37041.85085278
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.10452758
PAW double counting = 34943.59034799 -34274.38177994
entropy T*S EENTRO = -0.01524654
eigenvalues EBANDS = -2593.19870359
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.25937947 eV
energy without entropy = -443.24413293 energy(sigma->0) = -443.25429729
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) :-0.3817255E+00 (-0.3697728E+00)
number of electron 325.9999810 magnetization
augmentation part 9.4994089 magnetization
Broyden mixing:
rms(total) = 0.90503E+00 rms(broyden)= 0.90006E+00
rms(prec ) = 0.98146E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8576
2.1716 1.8081 1.0020 1.0020 0.6509 0.6509 0.4274 0.3700 0.2755 0.2178
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22350.61045361
-Hartree energ DENC = -37042.12497809
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.06410924
PAW double counting = 34743.22567416 -34073.80194904
entropy T*S EENTRO = -0.03670052
eigenvalues EBANDS = -2593.45958856
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.64110499 eV
energy without entropy = -443.60440447 energy(sigma->0) = -443.62887149
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) : 0.4582694E+00 (-0.3174827E-01)
number of electron 325.9999802 magnetization
augmentation part 9.3335989 magnetization
Broyden mixing:
rms(total) = 0.40592E+00 rms(broyden)= 0.40447E+00
rms(prec ) = 0.44400E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8985
2.0981 2.0981 1.3923 0.6917 0.6917 0.8261 0.8261 0.3961 0.3443 0.2595
0.2595
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22350.61045361
-Hartree energ DENC = -37038.88299379
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.17438369
PAW double counting = 34800.31959854 -34130.87901418
entropy T*S EENTRO = -0.06475418
eigenvalues EBANDS = -2596.34238352
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.18283563 eV
energy without entropy = -443.11808145 energy(sigma->0) = -443.16125090
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2168
total energy-change (2. order) :-0.5585800E-01 (-0.7921221E-01)
number of electron 325.9999796 magnetization
augmentation part 9.0851884 magnetization
Broyden mixing:
rms(total) = 0.27197E+00 rms(broyden)= 0.26091E+00
rms(prec ) = 0.28311E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8777
2.3911 1.6746 1.6746 0.8407 0.8407 0.7228 0.7228 0.4348 0.4007 0.2997
0.2650 0.2650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22350.61045361
-Hartree energ DENC = -37036.03266068
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.25017523
PAW double counting = 34915.50419721 -34246.04974929
entropy T*S EENTRO = 0.00049253
eigenvalues EBANDS = -2599.40347644
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.23869363 eV
energy without entropy = -443.23918616 energy(sigma->0) = -443.23885780
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) :-0.3179730E-01 (-0.1037637E-01)
number of electron 325.9999798 magnetization
augmentation part 9.2230451 magnetization
Broyden mixing:
rms(total) = 0.13941E+00 rms(broyden)= 0.13624E+00
rms(prec ) = 0.14856E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9140
2.3958 1.8908 1.8908 0.9380 0.9380 0.6956 0.6956 0.7714 0.4687 0.3925
0.2949 0.2551 0.2551
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22350.61045361
-Hartree energ DENC = -37038.38189012
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.27279277
PAW double counting = 34950.67163728 -34281.23701257
entropy T*S EENTRO = -0.05716522
eigenvalues EBANDS = -2597.03118088
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.27049093 eV
energy without entropy = -443.21332571 energy(sigma->0) = -443.25143586
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.1159162E-01 (-0.1271866E-02)
number of electron 325.9999799 magnetization
augmentation part 9.2370685 magnetization
Broyden mixing:
rms(total) = 0.17665E+00 rms(broyden)= 0.17637E+00
rms(prec ) = 0.19332E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9411
2.5460 1.8978 1.8978 1.2781 0.7150 0.7150 0.9402 0.7696 0.7696 0.4415
0.3932 0.2959 0.2579 0.2579
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22350.61045361
-Hartree energ DENC = -37038.92401944
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.32000155
PAW double counting = 35000.67259573 -34331.24448360
entropy T*S EENTRO = -0.06051923
eigenvalues EBANDS = -2596.53798538
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.28208254 eV
energy without entropy = -443.22156332 energy(sigma->0) = -443.26190947
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2256
total energy-change (2. order) : 0.1257057E-01 (-0.5161476E-02)
number of electron 325.9999797 magnetization
augmentation part 9.1399485 magnetization
Broyden mixing:
rms(total) = 0.79080E-01 rms(broyden)= 0.74787E-01
rms(prec ) = 0.81746E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9526
2.5624 1.9184 1.7290 1.7290 0.9355 0.9355 0.6995 0.6995 0.7277 0.5999
0.5423 0.3948 0.2980 0.2586 0.2586
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22350.61045361
-Hartree energ DENC = -37037.46801795
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.36363242
PAW double counting = 35037.17764958 -34367.74442630
entropy T*S EENTRO = -0.03173085
eigenvalues EBANDS = -2598.05894669
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.26951198 eV
energy without entropy = -443.23778113 energy(sigma->0) = -443.25893503
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) :-0.1362146E-01 (-0.4167484E-03)
number of electron 325.9999797 magnetization
augmentation part 9.1417856 magnetization
Broyden mixing:
rms(total) = 0.77069E-01 rms(broyden)= 0.76869E-01
rms(prec ) = 0.83526E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9829
2.6374 2.2673 2.2673 1.2412 0.9916 0.9916 0.6994 0.6994 0.7425 0.7425
0.7651 0.4723 0.3944 0.2974 0.2585 0.2585
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22350.61045361
-Hartree energ DENC = -37037.08120019
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.35866033
PAW double counting = 35051.12576110 -34381.69774477
entropy T*S EENTRO = -0.03093045
eigenvalues EBANDS = -2598.45000728
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.28313344 eV
energy without entropy = -443.25220299 energy(sigma->0) = -443.27282329
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) : 0.2196256E-02 (-0.2563073E-03)
number of electron 325.9999797 magnetization
augmentation part 9.1610712 magnetization
Broyden mixing:
rms(total) = 0.22989E-01 rms(broyden)= 0.22359E-01
rms(prec ) = 0.24349E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0484
3.0205 2.5615 2.5615 1.2652 1.2652 1.0480 0.7060 0.7060 0.8099 0.8099
0.6903 0.6903 0.4804 0.3945 0.2585 0.2585 0.2975
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22350.61045361
-Hartree energ DENC = -37037.44526817
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.38288471
PAW double counting = 35069.53306845 -34400.11927950
entropy T*S EENTRO = -0.03945807
eigenvalues EBANDS = -2598.08521243
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.28093718 eV
energy without entropy = -443.24147911 energy(sigma->0) = -443.26778449
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.5861386E-02 (-0.2248039E-03)
number of electron 325.9999798 magnetization
augmentation part 9.1805445 magnetization
Broyden mixing:
rms(total) = 0.30350E-01 rms(broyden)= 0.29649E-01
rms(prec ) = 0.32901E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0693
2.7842 2.7842 2.4129 1.5805 1.5805 0.7043 0.7043 0.8368 0.8368 0.8783
0.8783 0.8809 0.6929 0.4828 0.3945 0.2585 0.2585 0.2975
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22350.61045361
-Hartree energ DENC = -37037.54980588
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.38935136
PAW double counting = 35076.86063434 -34407.45142464
entropy T*S EENTRO = -0.04611544
eigenvalues EBANDS = -2597.98176613
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.28679857 eV
energy without entropy = -443.24068313 energy(sigma->0) = -443.27142676
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.1006363E-02 (-0.5368400E-04)
number of electron 325.9999798 magnetization
augmentation part 9.1733015 magnetization
Broyden mixing:
rms(total) = 0.10102E-01 rms(broyden)= 0.10064E-01
rms(prec ) = 0.11180E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1086
3.7346 2.5217 2.5217 1.6668 1.6668 0.9118 0.9118 0.7043 0.7043 0.9085
0.9085 0.7754 0.7754 0.6595 0.4832 0.3946 0.2585 0.2585 0.2975
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22350.61045361
-Hartree energ DENC = -37037.30581853
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.38105049
PAW double counting = 35065.56420509 -34396.15519473
entropy T*S EENTRO = -0.04383452
eigenvalues EBANDS = -2598.22054054
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.28780493 eV
energy without entropy = -443.24397041 energy(sigma->0) = -443.27319342
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1768
total energy-change (2. order) :-0.1151015E-02 (-0.2057977E-04)
number of electron 325.9999798 magnetization
augmentation part 9.1755083 magnetization
Broyden mixing:
rms(total) = 0.16022E-01 rms(broyden)= 0.16013E-01
rms(prec ) = 0.17401E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1503
4.4363 2.6300 2.0287 2.0287 1.6288 1.0419 0.9788 0.9788 0.9092 0.9092
0.7045 0.7045 0.8328 0.8328 0.6689 0.4834 0.3946 0.2585 0.2585 0.2975
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22350.61045361
-Hartree energ DENC = -37037.18618497
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.38112062
PAW double counting = 35064.65380527 -34395.24608382
entropy T*S EENTRO = -0.04478325
eigenvalues EBANDS = -2598.33915761
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.28895595 eV
energy without entropy = -443.24417270 energy(sigma->0) = -443.27402820
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1720
total energy-change (2. order) :-0.2761647E-03 (-0.1076841E-04)
number of electron 325.9999798 magnetization
augmentation part 9.1753009 magnetization
Broyden mixing:
rms(total) = 0.12393E-01 rms(broyden)= 0.12378E-01
rms(prec ) = 0.13616E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1860
4.6844 2.5863 2.3619 2.3619 1.5453 1.5453 0.9198 0.9198 0.7045 0.7045
0.8460 0.8460 0.8835 0.8835 0.7101 0.7101 0.4833 0.3946 0.2975 0.2585
0.2585
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22350.61045361
-Hartree energ DENC = -37037.04556046
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.37567855
PAW double counting = 35060.55530400 -34391.14433772
entropy T*S EENTRO = -0.04417230
eigenvalues EBANDS = -2598.47847200
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.28923211 eV
energy without entropy = -443.24505981 energy(sigma->0) = -443.27450801
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1520
total energy-change (2. order) :-0.3884334E-03 (-0.2348980E-04)
number of electron 325.9999797 magnetization
augmentation part 9.1678497 magnetization
Broyden mixing:
rms(total) = 0.66942E-02 rms(broyden)= 0.63594E-02
rms(prec ) = 0.69708E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2073
5.6154 2.5931 2.1504 2.1504 1.5216 1.5216 1.2017 0.9370 0.9370 0.7044
0.7044 0.8732 0.8732 0.8670 0.8670 0.6754 0.6754 0.4832 0.3946 0.2975
0.2585 0.2585
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22350.61045361
-Hartree energ DENC = -37036.92565320
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.37656627
PAW double counting = 35061.48373318 -34392.07252543
entropy T*S EENTRO = -0.04174842
eigenvalues EBANDS = -2598.60232077
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.28962054 eV
energy without entropy = -443.24787213 energy(sigma->0) = -443.27570440
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1312
total energy-change (2. order) :-0.2196080E-03 (-0.6847239E-05)
number of electron 325.9999798 magnetization
augmentation part 9.1711160 magnetization
Broyden mixing:
rms(total) = 0.26055E-02 rms(broyden)= 0.25513E-02
rms(prec ) = 0.27952E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2758
5.8119 2.6788 2.6788 2.4895 1.8274 1.8274 1.1162 1.0708 1.0708 0.8940
0.8940 0.7044 0.7044 0.8041 0.8041 0.8037 0.7355 0.7355 0.4831 0.3946
0.2975 0.2585 0.2585
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22350.61045361
-Hartree energ DENC = -37036.94515506
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.37682441
PAW double counting = 35062.08313026 -34392.67223029
entropy T*S EENTRO = -0.04284320
eigenvalues EBANDS = -2598.58189410
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.28984015 eV
energy without entropy = -443.24699695 energy(sigma->0) = -443.27555909
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1232
total energy-change (2. order) :-0.1213693E-03 (-0.1830911E-05)
number of electron 325.9999797 magnetization
augmentation part 9.1696362 magnetization
Broyden mixing:
rms(total) = 0.15113E-02 rms(broyden)= 0.14768E-02
rms(prec ) = 0.16294E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3078
6.8396 3.2083 2.5106 2.0847 2.0847 1.4040 1.4040 0.7044 0.7044 0.9039
0.9039 1.0032 1.0032 0.9992 0.9992 0.7908 0.7908 0.6780 0.6780 0.4831
0.3946 0.2975 0.2585 0.2585
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22350.61045361
-Hartree energ DENC = -37036.88089361
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.37607458
PAW double counting = 35061.45729067 -34392.04549064
entropy T*S EENTRO = -0.04227131
eigenvalues EBANDS = -2598.64699904
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.28996152 eV
energy without entropy = -443.24769021 energy(sigma->0) = -443.27587109
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1192
total energy-change (2. order) :-0.5023742E-04 (-0.8926080E-06)
number of electron 325.9999797 magnetization
augmentation part 9.1685035 magnetization
Broyden mixing:
rms(total) = 0.42111E-02 rms(broyden)= 0.41962E-02
rms(prec ) = 0.45824E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2867
6.8408 3.2406 2.4035 2.1232 2.1232 1.3561 1.3561 1.1561 1.1561 0.7044
0.7044 0.8789 0.8789 0.9913 0.9913 0.7494 0.7494 0.6928 0.6892 0.6892
0.4831 0.3946 0.2585 0.2585 0.2975
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22350.61045361
-Hartree energ DENC = -37036.87017201
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.37669521
PAW double counting = 35062.72765458 -34393.31631103
entropy T*S EENTRO = -0.04184801
eigenvalues EBANDS = -2598.65835831
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.29001176 eV
energy without entropy = -443.24816374 energy(sigma->0) = -443.27606242
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) : 0.8424584E-05 (-0.6220093E-06)
number of electron 325.9999797 magnetization
augmentation part 9.1685035 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22350.61045361
-Hartree energ DENC = -37036.87539662
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.37627690
PAW double counting = 35062.26569862 -34392.85416206
entropy T*S EENTRO = -0.04222009
eigenvalues EBANDS = -2598.65252790
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.29000333 eV
energy without entropy = -443.24778324 energy(sigma->0) = -443.27592997
--------------------------------------------------------------------------------------------------------
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 -89.8302 2 -89.8643 3 -89.8302 4 -89.8343 5 -89.9621
6 -89.9643 7 -89.6926 8 -90.1711 9 -89.7056 10 -90.1632
11 -90.2757 12 -89.8033 13 -89.8405 14 -89.8112 15 -89.8893
16 -89.9726 17 -89.9774 18 -89.8213 19 -90.1588 20 -89.8154
21 -90.1683 22 -89.8293 23 -89.8697 24 -89.8299 25 -89.8263
26 -90.0652 27 -89.9759 28 -89.6843 29 -90.1726 30 -89.7020
31 -90.1656 32 -89.8046 33 -89.8420 34 -89.8085 35 -89.8839
36 -89.9642 37 -90.1079 38 -89.8451 39 -90.1587 40 -89.8533
41 -90.1691 42 -90.2154 43 -76.7153 44 -76.7921 45 -76.9425
46 -76.9462 47 -76.7232 48 -76.7131 49 -76.9455 50 -76.9436
51 -76.5258 52 -76.8009 53 -76.9400 54 -76.9448 55 -76.7416
56 -76.5831 57 -76.9459 58 -76.9398 59 -39.9934 60 -40.2458
61 -40.2786 62 -39.9137 63 -40.5189 64 -40.2749 65 -40.2485
66 -40.3463 67 -39.9564 68 -40.2530 69 -40.2745 70 -39.8859
71 -40.2769 72 -40.2444 73 -36.7211 74 -67.8614 75 -80.6146
76 -80.6134 77 -80.3510 78 -80.4778 79 -78.5012 80 -78.3643
E-fermi : -0.8704 XC(G=0): -5.5493 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0928 2.00000
2 -24.9408 2.00000
3 -24.4152 2.00000
4 -24.3660 2.00000
5 -22.0110 2.00000
6 -21.6831 2.00000
7 -21.6398 2.00000
8 -21.5845 2.00000
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10 -21.1518 2.00000
11 -21.1488 2.00000
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14 -21.0259 2.00000
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16 -20.8255 2.00000
17 -20.7907 2.00000
18 -20.7121 2.00000
19 -20.6510 2.00000
20 -20.6092 2.00000
21 -20.4829 2.00000
22 -20.4202 2.00000
23 -15.5068 2.00000
24 -12.3492 2.00000
25 -11.6753 2.00000
26 -11.3554 2.00000
27 -11.2765 2.00000
28 -10.9738 2.00000
29 -10.9242 2.00000
30 -10.7239 2.00000
31 -10.6145 2.00000
32 -10.5108 2.00000
33 -10.4223 2.00000
34 -10.3318 2.00000
35 -10.2884 2.00000
36 -10.2191 2.00000
37 -10.1816 2.00000
38 -10.0812 2.00000
39 -10.0325 2.00000
40 -10.0170 2.00000
41 -9.6972 2.00000
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44 -9.6099 2.00000
45 -9.5204 2.00000
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48 -9.1312 2.00000
49 -9.0708 2.00000
50 -8.8449 2.00000
51 -8.8363 2.00000
52 -8.6774 2.00000
53 -8.6519 2.00000
54 -8.4700 2.00000
55 -8.3022 2.00000
56 -8.0906 2.00000
57 -7.9763 2.00000
58 -7.9186 2.00000
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60 -7.7713 2.00000
61 -7.6770 2.00000
62 -7.6137 2.00000
63 -7.5736 2.00000
64 -7.4646 2.00000
65 -7.1235 2.00000
66 -7.0346 2.00000
67 -6.9902 2.00000
68 -6.9224 2.00000
69 -6.8884 2.00000
70 -6.8594 2.00000
71 -6.8362 2.00000
72 -6.7970 2.00000
73 -6.7364 2.00000
74 -6.6608 2.00000
75 -6.5741 2.00000
76 -6.5420 2.00000
77 -6.4427 2.00000
78 -6.3176 2.00000
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80 -6.2066 2.00000
81 -5.9265 2.00000
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84 -5.6945 2.00000
85 -5.6735 2.00000
86 -5.6489 2.00000
87 -5.5949 2.00000
88 -5.5641 2.00000
89 -5.5208 2.00000
90 -5.4703 2.00000
91 -5.3132 2.00000
92 -5.2801 2.00000
93 -5.1433 2.00000
94 -5.0902 2.00000
95 -5.0060 2.00000
96 -4.9736 2.00000
97 -4.9719 2.00000
98 -4.9533 2.00000
99 -4.9028 2.00000
100 -4.7962 2.00000
101 -4.7767 2.00000
102 -4.7495 2.00000
103 -4.6869 2.00000
104 -4.6801 2.00000
105 -4.6306 2.00000
106 -4.6204 2.00000
107 -4.6053 2.00000
108 -4.5621 2.00000
109 -4.5016 2.00000
110 -4.4755 2.00000
111 -4.4452 2.00000
112 -4.4189 2.00000
113 -4.4110 2.00000
114 -4.3758 2.00000
115 -4.3546 2.00000
116 -4.2640 2.00000
117 -4.1946 2.00000
118 -4.1654 2.00000
119 -4.1062 2.00000
120 -4.1006 2.00000
121 -4.0563 2.00000
122 -4.0407 2.00000
123 -4.0159 2.00000
124 -3.7721 2.00000
125 -3.7143 2.00000
126 -3.7037 2.00000
127 -3.6876 2.00000
128 -3.6109 2.00000
129 -3.5246 2.00000
130 -3.4927 2.00000
131 -3.4638 2.00000
132 -3.4472 2.00000
133 -3.4373 2.00000
134 -3.1833 2.00000
135 -3.1438 2.00000
136 -2.6938 2.00000
137 -2.6304 2.00000
138 -2.6116 2.00000
139 -2.5438 2.00000
140 -2.4462 2.00000
141 -2.4247 2.00000
142 -2.3286 2.00000
143 -2.3173 2.00000
144 -2.3042 2.00000
145 -2.2998 2.00000
146 -2.2842 2.00000
147 -2.2292 2.00000
148 -2.2220 2.00000
149 -2.2063 2.00000
150 -2.1482 2.00000
151 -2.0824 2.00000
152 -2.0369 2.00000
153 -1.9515 2.00000
154 -1.9320 2.00000
155 -1.7992 2.00000
156 -1.7346 2.00000
157 -1.6325 2.00000
158 -1.6278 2.00000
159 -1.4276 2.00059
160 -1.1719 2.05463
161 -1.0235 1.96129
162 -0.9453 1.58702
163 -0.8387 0.73563
164 -0.6374 -0.06973
165 0.3177 -0.00000
166 0.6469 -0.00000
167 0.6546 -0.00000
168 0.7169 -0.00000
169 0.7204 -0.00000
170 0.7230 -0.00000
171 0.8967 -0.00000
172 0.9239 -0.00000
173 0.9714 -0.00000
174 1.0056 -0.00000
175 1.0704 -0.00000
176 1.2215 -0.00000
177 1.2417 -0.00000
178 1.3849 -0.00000
179 1.5589 -0.00000
180 1.6117 -0.00000
181 1.7174 -0.00000
182 1.7224 -0.00000
183 2.0825 -0.00000
184 2.0914 -0.00000
185 2.1556 -0.00000
186 2.2360 -0.00000
187 2.2555 -0.00000
188 2.2880 -0.00000
189 2.4143 -0.00000
190 2.4473 -0.00000
191 2.4736 -0.00000
192 2.4958 -0.00000
193 2.5384 -0.00000
194 2.5573 -0.00000
195 2.5801 -0.00000
196 2.8211 -0.00000
197 2.8300 -0.00000
198 2.9016 -0.00000
199 3.0011 -0.00000
200 3.1747 -0.00000
201 3.1967 -0.00000
202 3.2021 -0.00000
203 3.2139 -0.00000
204 3.2208 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.0917 2.00000
2 -24.9404 2.00000
3 -24.4150 2.00000
4 -24.3652 2.00000
5 -22.0107 2.00000
6 -21.5259 2.00000
7 -21.5242 2.00000
8 -21.4927 2.00000
9 -21.4911 2.00000
10 -21.4190 2.00000
11 -21.4011 2.00000
12 -21.0718 2.00000
13 -20.8328 2.00000
14 -20.8307 2.00000
15 -20.8278 2.00000
16 -20.7927 2.00000
17 -20.7905 2.00000
18 -20.7903 2.00000
19 -20.6204 2.00000
20 -20.5843 2.00000
21 -20.5669 2.00000
22 -20.4819 2.00000
23 -15.5062 2.00000
24 -11.8223 2.00000
25 -11.8155 2.00000
26 -11.2164 2.00000
27 -11.1869 2.00000
28 -10.9828 2.00000
29 -10.9362 2.00000
30 -10.8210 2.00000
31 -10.8109 2.00000
32 -10.7443 2.00000
33 -10.6626 2.00000
34 -10.5599 2.00000
35 -10.5218 2.00000
36 -10.3345 2.00000
37 -10.2974 2.00000
38 -10.2878 2.00000
39 -10.2590 2.00000
40 -9.7724 2.00000
41 -9.7025 2.00000
42 -9.6737 2.00000
43 -9.5923 2.00000
44 -9.5621 2.00000
45 -9.4872 2.00000
46 -9.4110 2.00000
47 -9.3671 2.00000
48 -9.3635 2.00000
49 -9.3367 2.00000
50 -8.6716 2.00000
51 -8.6583 2.00000
52 -8.6029 2.00000
53 -8.4461 2.00000
54 -8.4330 2.00000
55 -8.3632 2.00000
56 -8.2369 2.00000
57 -8.0564 2.00000
58 -7.8497 2.00000
59 -7.7562 2.00000
60 -7.5261 2.00000
61 -7.5146 2.00000
62 -7.4619 2.00000
63 -7.4298 2.00000
64 -7.3234 2.00000
65 -7.2657 2.00000
66 -6.9460 2.00000
67 -6.8565 2.00000
68 -6.8529 2.00000
69 -6.7779 2.00000
70 -6.6552 2.00000
71 -6.6504 2.00000
72 -6.5855 2.00000
73 -6.4516 2.00000
74 -6.4006 2.00000
75 -6.3436 2.00000
76 -6.0509 2.00000
77 -6.0254 2.00000
78 -5.9408 2.00000
79 -5.9149 2.00000
80 -5.8604 2.00000
81 -5.8215 2.00000
82 -5.7954 2.00000
83 -5.6475 2.00000
84 -5.5965 2.00000
85 -5.5537 2.00000
86 -5.5072 2.00000
87 -5.4713 2.00000
88 -5.4299 2.00000
89 -5.4052 2.00000
90 -5.3592 2.00000
91 -5.3450 2.00000
92 -5.3254 2.00000
93 -5.2556 2.00000
94 -5.1769 2.00000
95 -5.1430 2.00000
96 -5.1039 2.00000
97 -5.0477 2.00000
98 -4.9876 2.00000
99 -4.9698 2.00000
100 -4.9526 2.00000
101 -4.8788 2.00000
102 -4.8656 2.00000
103 -4.8332 2.00000
104 -4.7939 2.00000
105 -4.7133 2.00000
106 -4.6550 2.00000
107 -4.6211 2.00000
108 -4.5844 2.00000
109 -4.5475 2.00000
110 -4.5116 2.00000
111 -4.4717 2.00000
112 -4.4335 2.00000
113 -4.4128 2.00000
114 -4.3946 2.00000
115 -4.3164 2.00000
116 -4.2938 2.00000
117 -4.2668 2.00000
118 -4.2216 2.00000
119 -4.2020 2.00000
120 -4.1478 2.00000
121 -4.0516 2.00000
122 -4.0421 2.00000
123 -3.9596 2.00000
124 -3.9163 2.00000
125 -3.8954 2.00000
126 -3.8759 2.00000
127 -3.8127 2.00000
128 -3.8016 2.00000
129 -3.6671 2.00000
130 -3.6375 2.00000
131 -3.4258 2.00000
132 -3.4043 2.00000
133 -3.3425 2.00000
134 -3.3224 2.00000
135 -3.2473 2.00000
136 -3.2356 2.00000
137 -3.0835 2.00000
138 -3.0715 2.00000
139 -3.0625 2.00000
140 -3.0140 2.00000
141 -2.8924 2.00000
142 -2.8601 2.00000
143 -2.6940 2.00000
144 -2.6426 2.00000
145 -2.6223 2.00000
146 -2.4218 2.00000
147 -2.3273 2.00000
148 -2.3128 2.00000
149 -2.3077 2.00000
150 -2.2095 2.00000
151 -2.1932 2.00000
152 -2.1561 2.00000
153 -2.1286 2.00000
154 -2.0231 2.00000
155 -2.0181 2.00000
156 -1.9055 2.00000
157 -1.8783 2.00000
158 -1.8374 2.00000
159 -1.8199 2.00000
160 -1.6869 2.00000
161 -1.6773 2.00000
162 -1.6261 2.00000
163 -1.0247 1.96470
164 -0.8375 0.72556
165 0.3938 -0.00000
166 0.4002 -0.00000
167 0.8608 -0.00000
168 0.8627 -0.00000
169 1.5667 -0.00000
170 1.5845 -0.00000
171 1.6264 -0.00000
172 1.6363 -0.00000
173 1.6538 -0.00000
174 1.6707 -0.00000
175 1.8090 -0.00000
176 1.8158 -0.00000
177 2.0016 -0.00000
178 2.0151 -0.00000
179 2.2137 -0.00000
180 2.2300 -0.00000
181 2.2753 -0.00000
182 2.2810 -0.00000
183 2.3759 -0.00000
184 2.3876 -0.00000
185 2.4020 -0.00000
186 2.4138 -0.00000
187 2.4183 -0.00000
188 2.4308 -0.00000
189 2.6154 -0.00000
190 2.6275 -0.00000
191 2.6575 -0.00000
192 2.6805 -0.00000
193 2.8321 -0.00000
194 2.8477 -0.00000
195 3.3467 -0.00000
196 3.3501 -0.00000
197 3.4376 -0.00000
198 3.4414 -0.00000
199 3.5122 -0.00000
200 3.5157 -0.00000
201 3.5380 -0.00000
202 3.5456 -0.00000
203 3.6293 -0.00000
204 3.6649 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.0922 2.00000
2 -24.9402 2.00000
3 -24.4147 2.00000
4 -24.3658 2.00000
5 -22.0107 2.00000
6 -21.6661 2.00000
7 -21.6576 2.00000
8 -21.5841 2.00000
9 -21.1515 2.00000
10 -21.1512 2.00000
11 -21.1493 2.00000
12 -21.1454 2.00000
13 -21.0748 2.00000
14 -21.0259 2.00000
15 -20.9549 2.00000
16 -20.8249 2.00000
17 -20.7910 2.00000
18 -20.6899 2.00000
19 -20.6715 2.00000
20 -20.6055 2.00000
21 -20.4824 2.00000
22 -20.4222 2.00000
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24 -12.0984 2.00000
25 -12.0715 2.00000
26 -11.4614 2.00000
27 -11.4332 2.00000
28 -10.8547 2.00000
29 -10.7855 2.00000
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31 -10.4198 2.00000
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34 -10.2731 2.00000
35 -10.2117 2.00000
36 -10.1630 2.00000
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38 -10.1257 2.00000
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58 -7.9173 2.00000
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60 -7.7038 2.00000
61 -7.6990 2.00000
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63 -7.4530 2.00000
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69 -6.8284 2.00000
70 -6.8196 2.00000
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75 -6.6193 2.00000
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80 -6.1690 2.00000
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84 -5.6641 2.00000
85 -5.5991 2.00000
86 -5.5542 2.00000
87 -5.5243 2.00000
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91 -5.3962 2.00000
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93 -5.3728 2.00000
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95 -5.2491 2.00000
96 -5.2168 2.00000
97 -5.1036 2.00000
98 -4.9715 2.00000
99 -4.9265 2.00000
100 -4.9002 2.00000
101 -4.8564 2.00000
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soft charge-density along one line, spin component 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 28223.20018-33634.51516 27761.85969 66.25621 -64.86045 -67.57491
Hartree 32670.68217-27361.62199 31728.36434 55.37715 -55.54320 -46.90991
E(xc) -1327.92815 -1329.35415 -1327.39201 0.14473 -0.07821 -0.16511
Local -65150.57996 56727.52385-63718.59387 -137.61034 125.88795 101.21033
n-local 893.69308 912.51401 911.16832 -3.48666 2.22680 2.00996
augment -24.09601 -19.95859 -25.18416 2.22485 -1.75588 3.20763
Kinetic 4567.16293 4543.24491 4508.02250 18.07123 -8.96392 5.95999
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.3090860 -17.6104491 -17.1985388 0.9771608 -3.0869313 -2.2620186
in kB -2.5207201 -13.4148863 -13.1011106 0.7443593 -2.3514921 -1.7231089
external PRESSURE = -9.6789057 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
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length of vectors
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0.258E+02 0.619E+03 0.502E+02 -.494E+02 -.640E+03 -.564E+02 0.236E+02 0.210E+02 0.617E+01 -.113E-03 -.558E-02 0.178E-03
0.261E+02 0.622E+03 -.501E+02 -.499E+02 -.643E+03 0.566E+02 0.238E+02 0.210E+02 -.651E+01 -.130E-03 -.691E-02 -.945E-03
-.448E+02 -.451E+03 0.605E+01 0.668E+02 0.473E+03 -.127E+02 -.220E+02 -.215E+02 0.661E+01 -.384E-03 0.110E-01 0.225E-02
0.690E+00 -.205E+03 -.127E+02 -.300E+01 0.201E+03 -.424E+01 0.236E+01 0.385E+01 0.170E+02 0.120E-02 0.118E-01 -.358E-02
0.260E+02 0.622E+03 0.506E+02 -.497E+02 -.643E+03 -.571E+02 0.237E+02 0.211E+02 0.648E+01 -.136E-03 -.733E-02 0.236E-03
0.259E+02 0.618E+03 -.505E+02 -.495E+02 -.639E+03 0.565E+02 0.236E+02 0.208E+02 -.599E+01 -.139E-03 -.607E-02 0.522E-03
0.405E+02 -.860E+02 0.310E+02 -.456E+02 0.870E+02 -.355E+02 0.513E+01 -.917E+00 0.449E+01 -.146E-03 0.167E-02 0.155E-03
-.411E+02 0.109E+03 -.308E+02 0.464E+02 -.109E+03 0.355E+02 -.527E+01 0.813E+00 -.466E+01 -.828E-04 -.901E-03 -.173E-05
-.416E+02 0.109E+03 0.312E+02 0.469E+02 -.110E+03 -.359E+02 -.530E+01 0.863E+00 0.470E+01 -.752E-04 -.114E-02 -.451E-04
0.410E+02 -.851E+02 -.290E+02 -.461E+02 0.861E+02 0.335E+02 0.505E+01 -.103E+01 -.445E+01 0.145E-03 0.176E-02 0.247E-03
0.376E+02 -.127E+03 -.514E+00 -.422E+02 0.133E+03 -.162E+01 0.464E+01 -.622E+01 0.236E+01 -.848E-04 0.235E-02 -.458E-03
-.415E+02 0.109E+03 -.311E+02 0.468E+02 -.110E+03 0.358E+02 -.528E+01 0.845E+00 -.471E+01 -.780E-04 -.116E-02 -.990E-04
-.412E+02 0.108E+03 0.304E+02 0.464E+02 -.109E+03 -.351E+02 -.527E+01 0.850E+00 0.465E+01 -.766E-04 -.927E-03 0.144E-03
-.384E+02 -.117E+03 0.181E+02 0.442E+02 0.123E+03 -.180E+02 -.576E+01 -.576E+01 -.233E+00 -.262E-04 0.241E-02 0.739E-04
0.381E+02 -.830E+02 0.288E+02 -.433E+02 0.840E+02 -.332E+02 0.520E+01 -.987E+00 0.435E+01 -.166E-03 0.180E-02 0.144E-03
-.412E+02 0.109E+03 -.309E+02 0.465E+02 -.110E+03 0.356E+02 -.527E+01 0.818E+00 -.468E+01 -.105E-03 -.913E-03 -.229E-04
-.415E+02 0.109E+03 0.312E+02 0.468E+02 -.110E+03 -.359E+02 -.529E+01 0.855E+00 0.470E+01 -.762E-04 -.114E-02 -.499E-04
0.339E+02 -.844E+02 -.330E+02 -.389E+02 0.853E+02 0.374E+02 0.496E+01 -.919E+00 -.440E+01 -.672E-04 0.176E-02 0.337E-03
-.416E+02 0.109E+03 -.311E+02 0.469E+02 -.110E+03 0.357E+02 -.530E+01 0.855E+00 -.470E+01 -.738E-04 -.116E-02 -.966E-04
-.411E+02 0.108E+03 0.305E+02 0.464E+02 -.109E+03 -.352E+02 -.527E+01 0.827E+00 0.466E+01 -.107E-03 -.928E-03 0.158E-03
0.201E+02 -.115E+03 -.246E+02 -.203E+02 0.116E+03 0.245E+02 0.263E+00 -.331E+01 -.249E+00 0.151E-02 0.934E-02 -.214E-02
0.171E+02 -.472E+03 -.253E+02 -.181E+02 0.478E+03 0.256E+02 0.650E+00 -.537E+01 0.375E+00 0.226E-02 0.282E-01 -.416E-02
-.216E+03 -.748E+03 -.616E+02 0.257E+03 0.762E+03 0.551E+02 -.413E+02 -.141E+02 0.649E+01 -.634E-03 0.209E-01 -.475E-02
-.176E+02 -.763E+03 0.349E+03 0.203E+02 0.786E+03 -.395E+03 -.209E+01 -.225E+02 0.444E+02 0.363E-02 0.207E-01 0.513E-02
0.509E+02 -.779E+03 -.332E+03 -.615E+02 0.797E+03 0.375E+03 0.106E+02 -.174E+02 -.430E+02 0.545E-05 0.197E-01 -.387E-02
0.214E+03 -.736E+03 0.299E+02 -.252E+03 0.749E+03 -.214E+02 0.374E+02 -.126E+02 -.849E+01 -.559E-03 0.196E-01 -.101E-03
0.118E+03 -.806E+03 -.155E+03 -.121E+03 0.818E+03 0.159E+03 0.337E+01 -.120E+02 -.389E+01 0.168E-01 -.485E-02 -.214E-01
-.180E+03 -.768E+03 0.237E+03 0.185E+03 0.769E+03 -.244E+03 -.523E+01 -.433E+00 0.597E+01 -.161E-01 0.240E-01 0.223E-01
-----------------------------------------------------------------------------------------------
-.892E+02 0.248E+02 0.105E+02 0.568E-13 -.341E-12 -.114E-12 0.891E+02 -.249E+02 -.104E+02 0.618E-02 0.164E+00 -.109E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50017 7.77567 0.68399 -0.000285 -0.007062 -0.015536
6.50332 9.75361 4.81769 -0.003640 0.001192 0.016287
0.75166 7.77407 2.09180 0.003518 -0.005516 0.013758
0.75469 9.70221 3.44589 -0.002557 0.004737 -0.011932
6.55544 13.70929 4.72580 0.030583 -0.170573 -0.136397
0.79126 13.60659 3.33184 0.001865 -0.013448 0.004053
6.50242 11.60520 0.71073 0.001244 0.016775 -0.029306
6.47213 5.80376 4.79089 0.003547 -0.005930 0.015994
0.75919 11.60593 2.08921 0.000490 0.000834 0.021316
0.72454 5.78686 3.40383 0.001933 -0.007437 -0.020355
2.67498 16.62904 5.64966 -0.866191 0.655165 1.454375
6.50061 7.78999 6.11656 0.004376 0.000709 -0.011173
6.50743 9.71226 10.17555 -0.008986 0.006980 0.012658
0.75278 7.80022 7.51669 0.006232 -0.000921 0.021075
0.76154 9.77886 8.80355 -0.001747 -0.010364 -0.019592
6.51877 13.59672 10.29240 -0.022702 -0.043245 0.027665
0.76299 13.70531 8.90529 -0.206055 -1.599541 0.950495
6.51512 11.75226 6.09241 -0.006811 -0.014300 -0.032879
6.47206 5.78491 10.21682 0.004530 -0.007673 0.016715
0.76209 11.76810 7.50219 -0.012322 -0.019973 0.046716
0.72504 5.80728 8.83247 0.005297 -0.005038 -0.023898
2.66734 7.77505 0.68463 0.001056 -0.004258 -0.013318
2.67402 9.74373 4.81284 0.002208 0.001957 0.008711
4.58419 7.77520 2.08989 0.000146 -0.000278 0.019042
4.59066 9.70434 3.44341 -0.003092 0.000559 -0.012493
2.71067 13.65346 4.70270 -0.009306 -0.176156 -0.180085
4.64015 13.64144 3.34926 0.026458 -0.157924 -0.026576
2.68321 11.60174 0.72057 0.002263 0.023383 -0.028603
2.64083 5.79928 4.79033 0.003821 -0.007387 0.013026
4.59936 11.62401 2.10949 -0.002618 -0.016710 0.026942
4.55665 5.78738 3.40212 0.000918 -0.004193 -0.014624
2.66760 7.78405 6.11636 0.002488 0.001111 -0.011246
2.67632 9.71256 10.17858 0.003018 0.007193 0.015680
4.58395 7.79409 7.51403 0.007312 -0.000499 0.019412
4.59192 9.76668 8.80420 -0.003747 -0.000735 -0.014947
2.67663 13.59215 10.30710 -0.027247 -0.037940 0.016603
4.58340 13.66808 8.91527 -0.004124 0.045409 -0.008774
2.68023 11.73050 6.09912 0.000169 -0.011786 -0.014822
2.64014 5.78461 10.21777 0.002898 -0.008350 0.015251
4.59861 11.74993 7.49971 -0.002383 0.008730 0.041932
4.55586 5.80416 8.83245 0.005203 -0.007571 -0.022516
4.60331 16.70401 8.02485 -0.230433 0.249428 -0.182652
2.68166 14.98901 5.65562 0.485467 0.252961 -0.118909
0.85854 14.93081 2.29381 -0.002404 -0.016086 0.007515
2.55680 4.50164 5.86572 0.004749 0.012684 -0.002598
0.63993 4.47849 2.34134 0.000613 0.009404 0.000035
2.76854 14.91353 0.50027 0.012016 -0.013797 0.009060
0.87083 15.09435 8.17692 0.146363 2.081304 -1.147152
2.55606 4.47824 0.44527 0.003135 0.011869 -0.001142
0.64191 4.51941 7.74545 0.001989 0.006685 0.000606
6.51863 15.05665 5.66656 -0.094805 0.139419 0.165699
4.71350 14.92413 2.26815 -0.030627 0.070849 0.076453
6.38800 4.50851 5.86901 0.003100 0.013175 -0.003503
4.47354 4.47896 2.33959 0.000915 0.013338 0.002928
6.60558 14.92681 0.47835 0.002306 -0.013525 0.004088
4.54114 15.06202 8.05117 0.044953 -0.072926 -0.002718
6.38913 4.47880 0.44472 0.001356 0.013712 -0.000659
4.47234 4.51517 7.74706 0.002389 0.006814 0.001024
0.09289 15.02982 1.64247 -0.000052 0.005665 0.001830
7.14853 4.42549 6.52148 0.000423 -0.007220 -0.002832
1.39835 4.38930 1.68914 0.001045 -0.005755 0.002158
2.00548 15.02950 1.15360 0.001455 0.004972 -0.006943
0.28493 15.82997 7.89789 0.048665 -0.346354 0.232576
7.14674 4.39205 1.09855 0.000961 -0.007680 -0.004756
1.40336 4.43104 7.09485 -0.000960 -0.007741 0.003602
7.22896 15.72939 5.67544 0.100093 0.117645 -0.101122
3.93302 15.03341 1.63554 -0.016286 0.010389 -0.018034
3.31626 4.41819 6.51899 0.002669 -0.007042 -0.002836
5.23139 4.39080 1.68632 0.000458 -0.005843 0.004453
5.84219 15.02814 1.13797 0.013734 0.019721 -0.024713
3.31494 4.39014 1.09725 -0.000915 -0.006433 -0.002303
5.23338 4.43004 7.09541 0.000577 -0.008720 0.003872
3.48118 18.57013 6.95705 0.091148 -2.058493 -0.270450
3.57483 17.36319 6.86814 -0.274714 0.506671 0.647687
6.15473 17.07749 7.81785 0.168402 -0.086344 0.025842
2.77029 17.24768 4.20843 0.557685 -0.075588 -0.844677
4.26323 17.24160 9.48983 0.026450 -0.039725 0.078939
1.10784 16.92899 5.96175 -0.555369 -0.081498 0.040732
3.27058 20.07433 7.21361 0.265520 -0.506144 -0.323800
4.34759 19.29471 5.84422 0.280166 1.390288 -0.375931
-----------------------------------------------------------------------------------
total drift: -0.027150 -0.015018 0.000684
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -443.2900033337 eV
energy without entropy= -443.2477832423 energy(sigma->0) = -443.27592997
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.710
3 0.724 0.925 0.057 1.707
4 0.723 0.932 0.062 1.718
5 0.704 0.928 0.169 1.801
6 0.710 0.927 0.151 1.788
7 0.726 0.940 0.059 1.725
8 0.706 0.915 0.148 1.769
9 0.726 0.939 0.060 1.724
10 0.706 0.916 0.149 1.771
11 0.631 0.961 0.489 2.081
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 0.922 0.060 1.706
16 0.713 0.922 0.151 1.786
17 0.705 0.947 0.208 1.860
18 0.726 0.919 0.056 1.700
19 0.706 0.917 0.149 1.772
20 0.727 0.918 0.055 1.700
21 0.706 0.915 0.148 1.770
22 0.724 0.925 0.057 1.706
23 0.723 0.927 0.061 1.711
24 0.724 0.925 0.057 1.706
25 0.723 0.932 0.062 1.718
26 0.705 0.925 0.172 1.801
27 0.710 0.924 0.152 1.787
28 0.726 0.940 0.059 1.725
29 0.706 0.915 0.148 1.770
30 0.726 0.936 0.059 1.721
31 0.706 0.916 0.148 1.771
32 0.725 0.927 0.057 1.709
33 0.723 0.931 0.062 1.716
34 0.725 0.925 0.057 1.708
35 0.723 0.924 0.060 1.708
36 0.713 0.922 0.152 1.787
37 0.705 0.913 0.170 1.789
38 0.725 0.922 0.056 1.703
39 0.706 0.917 0.149 1.772
40 0.725 0.919 0.055 1.700
41 0.706 0.915 0.149 1.770
42 0.629 0.953 0.483 2.065
43 1.239 2.970 0.006 4.215
44 1.247 2.935 0.009 4.191
45 1.247 2.932 0.009 4.188
46 1.247 2.931 0.009 4.188
47 1.247 2.936 0.009 4.192
48 1.233 2.994 0.009 4.236
49 1.247 2.931 0.009 4.188
50 1.247 2.932 0.009 4.188
51 1.243 2.950 0.010 4.202
52 1.246 2.939 0.009 4.194
53 1.247 2.932 0.009 4.188
54 1.247 2.931 0.009 4.188
55 1.248 2.933 0.009 4.190
56 1.236 2.973 0.005 4.214
57 1.247 2.931 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 0.143
63 0.142 0.006 0.000 0.148
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 0.105 0.003 0.000 0.108
74 0.969 2.198 0.007 3.174
75 1.472 3.755 0.005 5.232
76 1.475 3.757 0.006 5.238
77 1.474 3.751 0.006 5.230
78 1.470 3.761 0.005 5.236
79 1.497 3.571 0.002 5.070
80 1.500 3.574 0.002 5.076
--------------------------------------------------
tot 61.79 110.44 5.07 177.30
total amount of memory used by VASP MPI-rank0 810229. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9214. 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): 832.112
User time (sec): 830.324
System time (sec): 1.788
Elapsed time (sec): 832.250
Maximum memory used (kb): 1597240.
Average memory used (kb): N/A
Minor page faults: 167078
Major page faults: 0
Voluntary context switches: 9240