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 22:09:46
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 = 2
MAGMOM = 0.008 0.001 0.005 0.001 2*-0.001 0.054 -0.009 0.001 0.01 0.001 0.005 0 0.001 -0.004 0 0.014 0.002 0.001 0 0.009 0.004 0.001 -0.03 -0.004 0.002 -0.011 0.042 0.01 0.006 2*0 0.001 -0.002 -0.011 0.02 -0.001 0.002 0 3*0.001 2*0 0.001 2*0 0.002 0 0.005 -0.001 0.01 0 -0.002 0 0.001 18*0
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 0.99 0.32 0.75
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Cl 06Sep2000
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 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 Cl 06Sep2000
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 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
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 = 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 10.119 168.010 0.54E-04 0.25E-03 0.48E-07
0 7 10.119 164.674 0.53E-04 0.25E-03 0.47E-07
1 7 10.119 69.222 0.45E-03 0.63E-03 0.13E-06
1 7 10.119 56.786 0.45E-03 0.62E-03 0.13E-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
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 Cl 06Sep2000 :
energy of atom 3 EATOM= -409.7259
kinetic energy error for atom= 0.0089 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 4 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 5 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (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 0.006 0.462 0.077- 3 2.33 12 2.38 22 2.42 18 2.46
2 0.993 0.543 0.431- 43 1.67 23 2.35 4 2.36 11 2.39
3 0.262 0.462 0.193- 1 2.33 10 2.34 4 2.37 20 2.38
4 0.247 0.542 0.307- 44 1.69 21 2.32 2 2.36 3 2.37
5 0.995 0.236 0.432- 49 1.73 25 2.29 6 2.29 16 2.33
6 0.245 0.236 0.317- 50 1.73 24 2.29 5 2.29 8 2.33
7 0.995 0.309 0.063- 8 2.34 27 2.34 18 2.37
8 0.245 0.309 0.186- 6 2.33 7 2.34 26 2.34 10 2.37
9 0.995 0.385 0.436- 10 2.34 29 2.34 16 2.37 11 2.38
10 0.245 0.385 0.313- 3 2.34 9 2.34 28 2.34 8 2.37
11 0.997 0.464 0.555- 32 2.34 9 2.38 13 2.39 2 2.39
12 0.003 0.539 0.953- 45 1.69 14 2.32 33 2.35 1 2.38
13 0.245 0.464 0.688- 11 2.39 30 2.39 19 2.41 14 2.41
14 0.234 0.542 0.815- 41 1.68 12 2.32 31 2.35 13 2.41
15 0.245 0.236 0.817- 51 1.64 34 2.29 17 2.33
16 0.995 0.309 0.563- 5 2.33 17 2.34 36 2.34 9 2.37
17 0.245 0.309 0.686- 15 2.33 16 2.34 19 2.37
18 0.995 0.385 0.936- 19 2.34 38 2.34 7 2.37 1 2.46
19 0.245 0.385 0.813- 18 2.34 37 2.34 17 2.37 13 2.41
20 0.502 0.465 0.055- 48 2.04 3 2.38 22 2.38 37 2.39 31 2.46
21 0.487 0.555 0.435- 42 1.72 4 2.32 23 2.35 30 2.49
22 0.739 0.463 0.197- 29 2.33 23 2.38 20 2.38 1 2.42
23 0.736 0.543 0.312- 46 1.69 21 2.35 2 2.35 22 2.38
24 0.495 0.236 0.432- 6 2.29 25 2.29
25 0.745 0.236 0.317- 52 1.70 24 2.29 5 2.29 27 2.33
26 0.495 0.309 0.063- 34 2.33 27 2.34 8 2.34 37 2.37
27 0.745 0.309 0.186- 25 2.33 7 2.34 26 2.34 29 2.37
28 0.495 0.385 0.436- 10 2.34 29 2.34 30 2.52
29 0.745 0.385 0.313- 22 2.33 9 2.34 28 2.34 27 2.37
30 0.492 0.471 0.555- 32 2.37 13 2.39 21 2.49 28 2.52
31 0.478 0.550 0.945- 47 1.68 14 2.35 33 2.38 20 2.46
32 0.746 0.464 0.678- 11 2.34 30 2.37 33 2.43 38 2.46
33 0.743 0.529 0.841- 48 1.76 12 2.35 31 2.38 32 2.43
34 0.495 0.236 0.932- 53 1.70 35 2.29 15 2.29 26 2.33
35 0.745 0.236 0.817- 54 1.67 34 2.29 36 2.33
36 0.745 0.309 0.686- 35 2.33 16 2.34 38 2.37
37 0.495 0.385 0.936- 19 2.34 38 2.34 26 2.37 20 2.39
38 0.745 0.385 0.813- 18 2.34 37 2.34 36 2.37 32 2.46
39 0.140 0.654 0.809- 41 1.72 56 2.19 58 2.33
40 0.468 0.683 0.473- 42 1.66 57 2.03 55 2.09 58 2.48
41 0.192 0.597 0.730- 14 1.68 39 1.72
42 0.465 0.618 0.490- 40 1.66 21 1.72
43 0.988 0.597 0.517- 59 0.98 2 1.67
44 0.248 0.594 0.210- 60 1.02 4 1.69
45 0.006 0.594 0.044- 61 1.02 12 1.69
46 0.754 0.591 0.203- 62 1.00 23 1.69
47 0.490 0.603 0.037- 63 1.01 31 1.68
48 0.700 0.472 0.929- 64 1.00 33 1.76 20 2.04
49 0.979 0.182 0.529- 67 0.97 5 1.73
50 0.239 0.182 0.220- 68 0.98 6 1.73
51 0.174 0.176 0.791- 69 0.99 15 1.64
52 0.773 0.181 0.229- 70 0.99 25 1.70
53 0.504 0.183 0.029- 71 0.99 34 1.70
54 0.812 0.180 0.753- 72 1.00 35 1.67
55 0.538 0.690 0.287- 40 2.09
56 0.858 0.652 0.778- 39 2.19
57 0.650 0.724 0.568- 40 2.03
58 0.261 0.700 0.644- 39 2.33 40 2.48
59 0.065 0.598 0.589- 43 0.98
60 0.148 0.597 0.149- 44 1.02
61 0.901 0.595 0.102- 45 1.02
62 0.650 0.597 0.148- 46 1.00
63 0.394 0.604 0.102- 47 1.01
64 0.806 0.450 0.947- 48 1.00
65 0.157 0.750 0.476- 74 1.00
66 0.204 0.738 0.331- 74 1.05
67 0.989 0.148 0.489- 49 0.97
68 0.120 0.173 0.194- 50 0.98
69 0.048 0.171 0.775- 51 0.99
70 0.690 0.177 0.160- 52 0.99
71 0.404 0.180 0.086- 53 0.99
72 0.849 0.182 0.664- 54 1.00
73 0.272 0.795 0.401- 74 1.05
74 0.252 0.755 0.413- 65 1.00 73 1.05 66 1.05
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 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
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 constrained configuration has the point symmetry C_1 .
Analysis of structural, dynamic, and magnetic symmetry:
=====================================================================
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 overall 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)
0.005578230 0.461669600 0.077015690
0.993187710 0.542539900 0.430918820
0.261877840 0.462044380 0.193238110
0.246524330 0.541909170 0.307315460
0.994658300 0.236051820 0.431938020
0.244658300 0.236051820 0.316952620
0.994658300 0.308969180 0.062555160
0.244658300 0.308969180 0.186335480
0.994658300 0.385473310 0.436167610
0.244658300 0.385473310 0.312723030
0.997399370 0.464305460 0.554850350
0.002601630 0.539343420 0.953414300
0.245139440 0.464237510 0.688429760
0.233985810 0.542293320 0.815047710
0.244658300 0.236051820 0.816952620
0.994658300 0.308969180 0.562555160
0.244658300 0.308969180 0.686335480
0.994658300 0.385473310 0.936167610
0.244658300 0.385473310 0.812723030
0.502275890 0.465284320 0.054572250
0.486519450 0.554700560 0.434515740
0.738665220 0.463251940 0.197148070
0.736429710 0.543365240 0.311742730
0.494658300 0.236051820 0.431938020
0.744658300 0.236051820 0.316952620
0.494658300 0.308969180 0.062555160
0.744658300 0.308969180 0.186335480
0.494658300 0.385473310 0.436167610
0.744658300 0.385473310 0.312723030
0.492153150 0.470882900 0.554678930
0.478249400 0.550024490 0.944841460
0.745903530 0.463583010 0.677742050
0.742928910 0.528985570 0.841399830
0.494658300 0.236051820 0.931938020
0.744658300 0.236051820 0.816952620
0.744658300 0.308969180 0.686335480
0.494658300 0.385473310 0.936167610
0.744658300 0.385473310 0.812723030
0.140438030 0.653601940 0.808756610
0.467573570 0.682912740 0.472730180
0.192318040 0.596580450 0.730151990
0.464689750 0.617948490 0.490136560
0.987982090 0.597098040 0.516685360
0.248454100 0.594356290 0.210429580
0.005675680 0.593602490 0.044327140
0.754216780 0.591036210 0.202719970
0.489692360 0.603131690 0.037339690
0.699938740 0.471914920 0.929424800
0.978604920 0.182217990 0.529088730
0.238587100 0.181961800 0.220127530
0.174059410 0.176010870 0.791066520
0.773177800 0.181284840 0.228688590
0.504431650 0.183283870 0.028937970
0.812072980 0.179545300 0.752727600
0.538117030 0.690059970 0.287250320
0.858473530 0.651790220 0.777938900
0.650422360 0.724240570 0.567820610
0.261180850 0.700392460 0.644357010
0.064956410 0.598064690 0.589358360
0.148001330 0.596661030 0.149372910
0.901455370 0.595473570 0.102493820
0.650192920 0.597326510 0.148497350
0.393885140 0.604083370 0.101617440
0.806224850 0.450177470 0.946778140
0.156764280 0.750490540 0.475668850
0.204327890 0.738097480 0.330883280
0.989088020 0.148027270 0.489318370
0.120324260 0.172603810 0.193986820
0.047773540 0.171441640 0.774563510
0.689766990 0.177462280 0.159581680
0.403915470 0.179764280 0.086015740
0.848599490 0.181522220 0.664093640
0.272078880 0.795231190 0.400650700
0.251688830 0.754645810 0.413350150
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
----------------------------------------------------------------------------------------
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= 184
number of dos NEDOS = 301 number of ions NIONS = 74
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 = 40 14 4 15 1
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 = 2 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 35.45 1.00 14.00
Ionic Valenz
ZVAL = 4.00 6.00 7.00 1.00 5.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.99 0.32 0.75
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00
NELECT = 292.0000 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 = 0.14E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 28.42 191.80
Fermi-wavevector in a.u.,A,eV,Ry = 0.847691 1.601904 9.776884 0.718581
Thomas-Fermi vector in A = 1.963237
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
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 38
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)
0.00557823 0.46166960 0.07701569
0.99318771 0.54253990 0.43091882
0.26187784 0.46204438 0.19323811
0.24652433 0.54190917 0.30731546
0.99465830 0.23605182 0.43193802
0.24465830 0.23605182 0.31695262
0.99465830 0.30896918 0.06255516
0.24465830 0.30896918 0.18633548
0.99465830 0.38547331 0.43616761
0.24465830 0.38547331 0.31272303
0.99739937 0.46430546 0.55485035
0.00260163 0.53934342 0.95341430
0.24513944 0.46423751 0.68842976
0.23398581 0.54229332 0.81504771
0.24465830 0.23605182 0.81695262
0.99465830 0.30896918 0.56255516
0.24465830 0.30896918 0.68633548
0.99465830 0.38547331 0.93616761
0.24465830 0.38547331 0.81272303
0.50227589 0.46528432 0.05457225
0.48651945 0.55470056 0.43451574
0.73866522 0.46325194 0.19714807
0.73642971 0.54336524 0.31174273
0.49465830 0.23605182 0.43193802
0.74465830 0.23605182 0.31695262
0.49465830 0.30896918 0.06255516
0.74465830 0.30896918 0.18633548
0.49465830 0.38547331 0.43616761
0.74465830 0.38547331 0.31272303
0.49215315 0.47088290 0.55467893
0.47824940 0.55002449 0.94484146
0.74590353 0.46358301 0.67774205
0.74292891 0.52898557 0.84139983
0.49465830 0.23605182 0.93193802
0.74465830 0.23605182 0.81695262
0.74465830 0.30896918 0.68633548
0.49465830 0.38547331 0.93616761
0.74465830 0.38547331 0.81272303
0.14043803 0.65360194 0.80875661
0.46757357 0.68291274 0.47273018
0.19231804 0.59658045 0.73015199
0.46468975 0.61794849 0.49013656
0.98798209 0.59709804 0.51668536
0.24845410 0.59435629 0.21042958
0.00567568 0.59360249 0.04432714
0.75421678 0.59103621 0.20271997
0.48969236 0.60313169 0.03733969
0.69993874 0.47191492 0.92942480
0.97860492 0.18221799 0.52908873
0.23858710 0.18196180 0.22012753
0.17405941 0.17601087 0.79106652
0.77317780 0.18128484 0.22868859
0.50443165 0.18328387 0.02893797
0.81207298 0.17954530 0.75272760
0.53811703 0.69005997 0.28725032
0.85847353 0.65179022 0.77793890
0.65042236 0.72424057 0.56782061
0.26118085 0.70039246 0.64435701
0.06495641 0.59806469 0.58935836
0.14800133 0.59666103 0.14937291
0.90145537 0.59547357 0.10249382
0.65019292 0.59732651 0.14849735
0.39388514 0.60408337 0.10161744
0.80622485 0.45017747 0.94677814
0.15676428 0.75049054 0.47566885
0.20432789 0.73809748 0.33088328
0.98908802 0.14802727 0.48931837
0.12032426 0.17260381 0.19398682
0.04777354 0.17144164 0.77456351
0.68976699 0.17746228 0.15958168
0.40391547 0.17976428 0.08601574
0.84859949 0.18152222 0.66409364
0.27207888 0.79523119 0.40065070
0.25168883 0.75464581 0.41335015
position of ions in cartesian coordinates (Angst):
0.04274653 11.69233662 0.83463906
7.61089674 13.74047402 4.66997929
2.00679608 11.70182838 2.09417164
1.88914059 13.72450002 3.33045754
7.62216602 5.97829560 4.68102463
1.87484102 5.97829560 3.43489795
7.62216602 7.82501525 0.67792653
1.87484102 7.82501525 2.01936604
7.62216602 9.76257414 4.72686179
1.87484102 9.76257414 3.38906078
7.64317111 11.75909294 6.01305750
0.01993655 13.65951932 10.33239866
1.87852804 11.75737203 7.46069230
1.79305666 13.73422908 8.83288395
1.87484102 5.97829560 8.85352795
7.62216602 7.82501525 6.09655653
1.87484102 7.82501525 7.43799604
7.62216602 9.76257414 10.14549179
1.87484102 9.76257414 8.80769078
3.84899037 11.78388375 0.59141366
3.72824720 14.04845732 4.70896005
5.66046545 11.73241128 2.13654489
5.64333451 13.76137674 3.37843702
3.79061602 5.97829560 4.68102463
5.70639102 5.97829560 3.43489795
3.79061602 7.82501525 0.67792653
5.70639102 7.82501525 2.01936604
3.79061602 9.76257414 4.72686179
5.70639102 9.76257414 3.38906078
3.77141880 11.92567450 6.01119978
3.66487298 13.93003024 10.23949256
5.71593334 11.74079603 7.34486681
5.69313853 13.39719434 9.11846872
3.79061602 5.97829560 10.09965463
5.70639102 5.97829560 8.85352795
5.70639102 7.82501525 7.43799604
3.79061602 9.76257414 10.14549179
5.70639102 9.76257414 8.80769078
1.07619067 16.55325345 8.76470566
3.58306302 17.29558464 5.12309987
1.47375237 15.10911579 7.91284696
3.56096402 15.65028705 5.31173734
7.57100555 15.12222438 5.59945358
1.90392861 15.05278627 2.28048007
0.04349330 15.03369538 0.48038474
5.77963861 14.96870126 2.19692902
3.75256152 15.27503381 0.40465993
5.36370056 11.95181165 10.07241821
7.49914736 4.61488926 5.73387213
1.82831681 4.60840094 2.38557928
1.33383466 4.45768650 8.57299355
5.92493880 4.59125611 2.47835771
3.86551018 4.64188395 0.31360830
6.22299645 4.54720018 8.15750471
4.12364461 17.47659681 3.11300640
6.57856851 16.50736947 8.43072612
4.98425159 18.34226152 6.15361958
2.00145497 17.73827952 6.98306445
0.49776747 15.14670595 6.38702978
1.13414899 15.11115658 1.61879306
6.90794265 15.08108273 1.11075218
4.98249337 15.12801066 1.60930439
3.01838122 15.29913625 1.10125462
6.17818165 11.40128464 10.26048087
1.20130035 19.00707351 5.15494700
1.56578505 18.69320440 3.58586814
7.57948041 3.74896825 5.30287040
0.92205684 4.37139861 2.10228560
0.36609341 4.34196526 8.39414614
5.28575342 4.49444520 1.72942816
3.09524464 4.55274611 0.93217494
6.50290275 4.59726805 7.19695544
2.08496767 20.14018416 4.34195581
1.92871667 19.11231071 4.47958305
--------------------------------------------------------------------------------------------------------
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 1280631. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 8305. kBytes
fftplans : 75476. kBytes
grid : 251919. kBytes
one-center: 454. kBytes
wavefun : 914477. 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 292.0000000 magnetization 0.1460000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2356
Maximum index for augmentation-charges 4213 (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 : 3072
total energy-change (2. order) : 0.1749725E+04 (-0.9888088E+04)
number of electron 292.0000000 magnetization 0.1460000
augmentation part 292.0000000 magnetization 0.1460000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 21984.26855308
-Hartree energ DENC = -33069.18361467
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 151.80164798
PAW double counting = 9914.68938548 -9237.91854507
entropy T*S EENTRO = -0.01186823
eigenvalues EBANDS = -375.32511468
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1749.72549653 eV
energy without entropy = 1749.73736476 energy(sigma->0) = 1749.72945261
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3880
total energy-change (2. order) :-0.1864846E+04 (-0.1787986E+04)
number of electron 292.0000000 magnetization 0.1460000
augmentation part 292.0000000 magnetization 0.1460000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 21984.26855308
-Hartree energ DENC = -33069.18361467
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 151.80164798
PAW double counting = 9914.68938548 -9237.91854507
entropy T*S EENTRO = -0.01484872
eigenvalues EBANDS = -2240.16845646
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -115.12082573 eV
energy without entropy = -115.10597701 energy(sigma->0) = -115.11587616
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3448
total energy-change (2. order) :-0.2876916E+03 (-0.2836160E+03)
number of electron 292.0000000 magnetization 0.1460000
augmentation part 292.0000000 magnetization 0.1460000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 21984.26855308
-Hartree energ DENC = -33069.18361467
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 151.80164798
PAW double counting = 9914.68938548 -9237.91854507
entropy T*S EENTRO = -0.02856042
eigenvalues EBANDS = -2527.84631016
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.81239113 eV
energy without entropy = -402.78383071 energy(sigma->0) = -402.80287099
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3648
total energy-change (2. order) :-0.1346249E+02 (-0.1340294E+02)
number of electron 292.0000000 magnetization 0.1460000
augmentation part 292.0000000 magnetization 0.1460000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 21984.26855308
-Hartree energ DENC = -33069.18361467
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 151.80164798
PAW double counting = 9914.68938548 -9237.91854507
entropy T*S EENTRO = -0.02877661
eigenvalues EBANDS = -2541.30857973
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.27487689 eV
energy without entropy = -416.24610028 energy(sigma->0) = -416.26528469
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3808
total energy-change (2. order) :-0.4634149E+00 (-0.4631405E+00)
number of electron 292.0000181 magnetization 0.1374416
augmentation part -1.4540953 magnetization 0.0823827
Broyden mixing:
rms(total) = 0.39266E+01 rms(broyden)= 0.39241E+01
rms(prec ) = 0.40809E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 21984.26855308
-Hartree energ DENC = -33069.18361467
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 151.80164798
PAW double counting = 9914.68938548 -9237.91854507
entropy T*S EENTRO = -0.02884328
eigenvalues EBANDS = -2541.77192792
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.73829176 eV
energy without entropy = -416.70944847 energy(sigma->0) = -416.72867733
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3728
total energy-change (2. order) : 0.2670037E+02 (-0.1112746E+02)
number of electron 292.0000161 magnetization 0.1297956
augmentation part -3.0616978 magnetization 0.0688952
Broyden mixing:
rms(total) = 0.23606E+01 rms(broyden)= 0.23599E+01
rms(prec ) = 0.23869E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0445
1.0445
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 21984.26855308
-Hartree energ DENC = -33429.74491059
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 174.00810537
PAW double counting = 15933.94624172 -15263.62664971
entropy T*S EENTRO = 0.00869555
eigenvalues EBANDS = -2170.30301314
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.03792508 eV
energy without entropy = -390.04662063 energy(sigma->0) = -390.04082359
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.2061443E+00 (-0.1677827E+01)
number of electron 292.0000160 magnetization 0.1220865
augmentation part -3.6304616 magnetization 0.0569618
Broyden mixing:
rms(total) = 0.10845E+01 rms(broyden)= 0.10843E+01
rms(prec ) = 0.11100E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1701
1.1701 1.1701
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 21984.26855308
-Hartree energ DENC = -33501.82245787
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 178.83439291
PAW double counting = 22819.22202998 -22149.73805441
entropy T*S EENTRO = -0.01567935
eigenvalues EBANDS = -2102.39790637
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.24406937 eV
energy without entropy = -390.22839003 energy(sigma->0) = -390.23884292
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 4032
total energy-change (2. order) : 0.6265336E+00 (-0.2397981E+00)
number of electron 292.0000162 magnetization 0.1128607
augmentation part -3.3981916 magnetization 0.0373207
Broyden mixing:
rms(total) = 0.50368E+00 rms(broyden)= 0.50363E+00
rms(prec ) = 0.51820E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4594
2.3394 1.0194 1.0194
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 21984.26855308
-Hartree energ DENC = -33530.21056953
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 180.28654121
PAW double counting = 25502.69961587 -24833.33610194
entropy T*S EENTRO = -0.01721132
eigenvalues EBANDS = -2074.71341577
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.61753576 eV
energy without entropy = -389.60032443 energy(sigma->0) = -389.61179865
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3416
total energy-change (2. order) : 0.1116866E+00 (-0.9880625E-01)
number of electron 292.0000162 magnetization 0.1083003
augmentation part -3.3282503 magnetization 0.0515890
Broyden mixing:
rms(total) = 0.14389E+00 rms(broyden)= 0.14386E+00
rms(prec ) = 0.17626E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3343
2.4885 1.0285 1.0285 0.7915
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 21984.26855308
-Hartree energ DENC = -33595.11282874
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 184.17866510
PAW double counting = 27964.00062796 -27295.24522783
entropy T*S EENTRO = -0.02253002
eigenvalues EBANDS = -2012.97816131
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.50584911 eV
energy without entropy = -389.48331910 energy(sigma->0) = -389.49833911
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3480
total energy-change (2. order) : 0.1575686E-01 (-0.7019178E-01)
number of electron 292.0000162 magnetization 0.1055849
augmentation part -3.3586316 magnetization 0.0222580
Broyden mixing:
rms(total) = 0.10279E+00 rms(broyden)= 0.10277E+00
rms(prec ) = 0.13031E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2156
2.5277 1.0450 1.0450 1.0086 0.4517
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 21984.26855308
-Hartree energ DENC = -33615.78315170
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 184.76157480
PAW double counting = 28286.06638004 -27617.34821412
entropy T*S EENTRO = -0.01424437
eigenvalues EBANDS = -1992.84604264
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.49009226 eV
energy without entropy = -389.47584789 energy(sigma->0) = -389.48534414
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3432
total energy-change (2. order) : 0.2611388E-01 (-0.1425544E-01)
number of electron 292.0000162 magnetization 0.1021071
augmentation part -3.3724779 magnetization 0.0273025
Broyden mixing:
rms(total) = 0.54067E-01 rms(broyden)= 0.54052E-01
rms(prec ) = 0.61614E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2015
2.5759 0.9788 0.9788 1.1169 1.1169 0.4417
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 21984.26855308
-Hartree energ DENC = -33621.12070152
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 184.95032470
PAW double counting = 28348.65211451 -27679.89481865
entropy T*S EENTRO = -0.01720255
eigenvalues EBANDS = -1987.70730059
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.46397837 eV
energy without entropy = -389.44677582 energy(sigma->0) = -389.45824419
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3464
total energy-change (2. order) : 0.5035719E-02 (-0.2990261E-02)
number of electron 292.0000162 magnetization 0.0981870
augmentation part -3.3716163 magnetization 0.0260523
Broyden mixing:
rms(total) = 0.36513E-01 rms(broyden)= 0.36505E-01
rms(prec ) = 0.42830E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1965
2.5969 1.6663 0.9810 0.9810 0.8721 0.8721 0.4061
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 21984.26855308
-Hartree energ DENC = -33628.56124576
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 184.99090773
PAW double counting = 28332.42878509 -27663.60201257
entropy T*S EENTRO = -0.02016322
eigenvalues EBANDS = -1980.36881965
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.45894265 eV
energy without entropy = -389.43877943 energy(sigma->0) = -389.45222158
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3512
total energy-change (2. order) : 0.2712902E-02 (-0.1081509E-02)
number of electron 292.0000161 magnetization 0.0941485
augmentation part -3.3649855 magnetization 0.0222754
Broyden mixing:
rms(total) = 0.19228E-01 rms(broyden)= 0.19221E-01
rms(prec ) = 0.25645E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2348
2.6414 2.2204 0.9718 0.9718 1.0079 1.0079 0.6381 0.4192
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 21984.26855308
-Hartree energ DENC = -33635.34816284
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.03699411
PAW double counting = 28288.06221238 -27619.18617159
entropy T*S EENTRO = -0.01817516
eigenvalues EBANDS = -1973.67653238
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.45622975 eV
energy without entropy = -389.43805459 energy(sigma->0) = -389.45017136
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3728
total energy-change (2. order) : 0.1688359E-02 (-0.3924088E-03)
number of electron 292.0000161 magnetization 0.0896796
augmentation part -3.3636642 magnetization 0.0211976
Broyden mixing:
rms(total) = 0.98356E-02 rms(broyden)= 0.98313E-02
rms(prec ) = 0.15671E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2497
2.6494 2.4935 0.9819 0.9819 1.0346 1.0346 0.9881 0.6643 0.4192
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 21984.26855308
-Hartree energ DENC = -33642.11243708
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.10808419
PAW double counting = 28260.35088031 -27591.45003802
entropy T*S EENTRO = -0.01809931
eigenvalues EBANDS = -1967.00653721
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.45454139 eV
energy without entropy = -389.43644208 energy(sigma->0) = -389.44850829
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3464
total energy-change (2. order) :-0.1394208E-04 (-0.3415460E-03)
number of electron 292.0000162 magnetization 0.0858294
augmentation part -3.3649664 magnetization 0.0226674
Broyden mixing:
rms(total) = 0.81644E-02 rms(broyden)= 0.81602E-02
rms(prec ) = 0.12181E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2093
2.5706 2.5706 0.9280 0.9280 1.0243 1.0243 0.9801 0.9801 0.4197 0.6668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 21984.26855308
-Hartree energ DENC = -33647.93290484
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.15315423
PAW double counting = 28239.67376789 -27570.76437855
entropy T*S EENTRO = -0.01784522
eigenvalues EBANDS = -1961.23995457
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.45455533 eV
energy without entropy = -389.43671011 energy(sigma->0) = -389.44860693
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3656
total energy-change (2. order) :-0.6524725E-03 (-0.1740601E-03)
number of electron 292.0000162 magnetization 0.0791829
augmentation part -3.3639986 magnetization 0.0224951
Broyden mixing:
rms(total) = 0.65908E-02 rms(broyden)= 0.65887E-02
rms(prec ) = 0.97645E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2113
2.7425 2.5138 1.4107 0.9357 0.9357 1.0407 1.0407 0.9134 0.4192 0.7267
0.6449
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 21984.26855308
-Hartree energ DENC = -33651.21342743
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.17081598
PAW double counting = 28232.29526855 -27563.38582879
entropy T*S EENTRO = -0.01732719
eigenvalues EBANDS = -1957.97831466
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.45520781 eV
energy without entropy = -389.43788062 energy(sigma->0) = -389.44943208
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3296
total energy-change (2. order) :-0.1123467E-02 (-0.3833285E-03)
number of electron 292.0000161 magnetization 0.0742334
augmentation part -3.3637455 magnetization 0.0299064
Broyden mixing:
rms(total) = 0.60180E-02 rms(broyden)= 0.60165E-02
rms(prec ) = 0.76435E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1801
2.7573 2.5276 0.9556 0.9556 1.1389 1.1389 1.0443 1.0443 0.4193 0.7601
0.7601 0.6592
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 21984.26855308
-Hartree energ DENC = -33656.51565057
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.21392507
PAW double counting = 28232.40079409 -27563.49071077
entropy T*S EENTRO = -0.01664868
eigenvalues EBANDS = -1952.72164614
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.45633127 eV
energy without entropy = -389.43968259 energy(sigma->0) = -389.45078171
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3456
total energy-change (2. order) :-0.8985423E-03 (-0.2416289E-03)
number of electron 292.0000161 magnetization 0.0707977
augmentation part -3.3634389 magnetization 0.0375493
Broyden mixing:
rms(total) = 0.64930E-02 rms(broyden)= 0.64923E-02
rms(prec ) = 0.74407E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2532
1.6501 2.9009 2.5059 1.3882 0.9656 0.9656 1.0522 1.0522 1.1053 0.4193
0.8821 0.7663 0.6381
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 21984.26855308
-Hartree energ DENC = -33658.69588467
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.22277550
PAW double counting = 28233.03572503 -27564.12554863
entropy T*S EENTRO = -0.01606890
eigenvalues EBANDS = -1950.55183387
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.45722982 eV
energy without entropy = -389.44116092 energy(sigma->0) = -389.45187352
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3384
total energy-change (2. order) :-0.4180815E-03 (-0.1067804E-03)
number of electron 292.0000161 magnetization 0.0692847
augmentation part -3.3634059 magnetization 0.0435029
Broyden mixing:
rms(total) = 0.66427E-02 rms(broyden)= 0.66423E-02
rms(prec ) = 0.73917E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4583
4.7450 3.0026 2.5665 1.6729 1.3144 0.9311 0.9311 0.9913 0.9913 0.4193
0.8470 0.7123 0.7123 0.5790
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 21984.26855308
-Hartree energ DENC = -33659.38414699
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.22420569
PAW double counting = 28235.73761012 -27566.82782248
entropy T*S EENTRO = -0.01564080
eigenvalues EBANDS = -1949.86545915
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.45764790 eV
energy without entropy = -389.44200709 energy(sigma->0) = -389.45243430
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3400
total energy-change (2. order) :-0.1199739E-03 (-0.1912856E-04)
number of electron 292.0000161 magnetization 0.0686263
augmentation part -3.3636131 magnetization 0.0458671
Broyden mixing:
rms(total) = 0.66239E-02 rms(broyden)= 0.66238E-02
rms(prec ) = 0.73246E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4052
5.2090 3.0182 2.5738 1.7308 1.2841 0.9232 0.9232 0.9882 0.9882 0.4193
0.7693 0.7693 0.7391 0.5764 0.1662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 21984.26855308
-Hartree energ DENC = -33659.59835962
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.22610216
PAW double counting = 28237.17802473 -27568.26850141
entropy T*S EENTRO = -0.01546599
eigenvalues EBANDS = -1949.65317348
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.45776787 eV
energy without entropy = -389.44230188 energy(sigma->0) = -389.45261254
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2232
total energy-change (2. order) :-0.4485393E-04 (-0.2677743E-05)
number of electron 292.0000161 magnetization 0.0675586
augmentation part -3.3636105 magnetization 0.0460813
Broyden mixing:
rms(total) = 0.66146E-02 rms(broyden)= 0.66146E-02
rms(prec ) = 0.73036E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5545
7.6421 3.1522 2.5502 1.8664 1.2050 1.0075 1.0075 0.9254 0.9254 0.7048
0.7048 0.7888 0.7888 0.4193 0.6506 0.5341
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 21984.26855308
-Hartree energ DENC = -33659.64145584
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.22602078
PAW double counting = 28237.28560707 -27568.37600496
entropy T*S EENTRO = -0.01540445
eigenvalues EBANDS = -1949.61018105
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.45781272 eV
energy without entropy = -389.44240827 energy(sigma->0) = -389.45267791
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 2632
total energy-change (2. order) :-0.5839736E-04 (-0.6224889E-05)
number of electron 292.0000161 magnetization 0.0727967
augmentation part -3.3635240 magnetization 0.0532558
Broyden mixing:
rms(total) = 0.66502E-02 rms(broyden)= 0.66502E-02
rms(prec ) = 0.73211E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6876
10.1921 3.2751 2.5580 1.9546 1.1890 0.8806 0.8806 1.0177 1.0177 0.9484
0.9484 0.7975 0.7975 0.4193 0.6311 0.5908 0.5908
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 21984.26855308
-Hartree energ DENC = -33659.68300943
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.22566930
PAW double counting = 28237.14364839 -27568.23390738
entropy T*S EENTRO = -0.01531049
eigenvalues EBANDS = -1949.56856724
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.45787112 eV
energy without entropy = -389.44256063 energy(sigma->0) = -389.45276762
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 3104
total energy-change (2. order) : 0.2753927E-03 (-0.1185649E-03)
number of electron 292.0000161 magnetization 0.0897433
augmentation part -3.3635185 magnetization 0.0609038
Broyden mixing:
rms(total) = 0.64779E-02 rms(broyden)= 0.64778E-02
rms(prec ) = 0.71970E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9193
14.1358 3.4908 2.5786 1.9688 1.1436 1.1436 1.2033 1.0113 1.0113 1.0399
1.0399 0.9248 0.9248 0.4193 0.6827 0.6827 0.6368 0.5094
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 21984.26855308
-Hartree energ DENC = -33659.61670789
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.22433949
PAW double counting = 28236.81510254 -27567.90548737
entropy T*S EENTRO = -0.01575625
eigenvalues EBANDS = -1949.63269199
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.45759573 eV
energy without entropy = -389.44183948 energy(sigma->0) = -389.45234365
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 3288
total energy-change (2. order) : 0.7752016E-03 (-0.1071932E-02)
number of electron 292.0000161 magnetization 0.1060448
augmentation part -3.3632600 magnetization 0.0416343
Broyden mixing:
rms(total) = 0.56971E-02 rms(broyden)= 0.56960E-02
rms(prec ) = 0.66185E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9702
15.1973 4.0866 2.5306 2.1028 1.7679 1.0813 1.0813 0.9241 0.9241 0.9981
0.9981 0.8795 0.8795 0.8197 0.8197 0.7740 0.4193 0.6189 0.5307
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 21984.26855308
-Hartree energ DENC = -33659.77163597
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.21940334
PAW double counting = 28235.42610049 -27566.51578278
entropy T*S EENTRO = -0.01707651
eigenvalues EBANDS = -1949.47143484
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.45682053 eV
energy without entropy = -389.43974402 energy(sigma->0) = -389.45112836
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 3408
total energy-change (2. order) : 0.2493474E-03 (-0.8364507E-03)
number of electron 292.0000161 magnetization 0.0975316
augmentation part -3.3630408 magnetization -0.0134195
Broyden mixing:
rms(total) = 0.42619E-02 rms(broyden)= 0.42602E-02
rms(prec ) = 0.52078E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7830
12.0457 4.0731 2.5490 1.9110 1.9110 1.3978 1.3978 0.9097 0.9097 1.0507
1.0507 0.9076 0.9076 0.4193 0.7366 0.7366 0.8042 0.7518 0.6475 0.5434
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 21984.26855308
-Hartree energ DENC = -33660.79158508
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.22192745
PAW double counting = 28238.36756810 -27569.45653417
entropy T*S EENTRO = -0.01772857
eigenvalues EBANDS = -1948.45382464
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.45657118 eV
energy without entropy = -389.43884261 energy(sigma->0) = -389.45066166
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 3296
total energy-change (2. order) :-0.1120804E-02 (-0.8330947E-03)
number of electron 292.0000161 magnetization 0.1152027
augmentation part -3.3633149 magnetization 0.0134508
Broyden mixing:
rms(total) = 0.52468E-02 rms(broyden)= 0.52459E-02
rms(prec ) = 0.58154E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8552
12.8872 4.6882 2.9050 2.4289 2.1338 1.0511 1.0511 1.1271 1.1271 1.0740
1.0740 0.9486 0.9486 1.0111 1.0111 0.4193 0.6575 0.6575 0.6501 0.5776
0.5299
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 21984.26855308
-Hartree energ DENC = -33662.22422748
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.22804666
PAW double counting = 28242.51715207 -27573.60623308
entropy T*S EENTRO = -0.01634338
eigenvalues EBANDS = -1947.02969251
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.45769199 eV
energy without entropy = -389.44134861 energy(sigma->0) = -389.45224419
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 3272
total energy-change (2. order) :-0.2477889E-03 (-0.5201332E-03)
number of electron 292.0000161 magnetization 0.1186430
augmentation part -3.3637569 magnetization -0.0315869
Broyden mixing:
rms(total) = 0.33370E-02 rms(broyden)= 0.33357E-02
rms(prec ) = 0.36078E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7796
12.7818 4.6826 2.9765 2.4052 2.1910 1.0522 1.0522 1.1042 1.1042 1.1028
1.1028 0.9566 0.9566 1.0156 1.0156 0.4193 0.6546 0.6546 0.6519 0.5728
0.5403 0.1572
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 21984.26855308
-Hartree energ DENC = -33663.11079395
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.22807807
PAW double counting = 28245.78335946 -27576.87350424
entropy T*S EENTRO = -0.01698264
eigenvalues EBANDS = -1946.14170220
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.45793977 eV
energy without entropy = -389.44095713 energy(sigma->0) = -389.45227889
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 3224
total energy-change (2. order) :-0.4601302E-03 (-0.3804113E-04)
number of electron 292.0000161 magnetization 0.1228516
augmentation part -3.3639782 magnetization -0.0380227
Broyden mixing:
rms(total) = 0.35231E-02 rms(broyden)= 0.35227E-02
rms(prec ) = 0.37020E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7029
12.7818 4.6826 2.9761 2.4055 2.1905 1.0521 1.0521 1.1040 1.1040 1.1026
1.1026 0.9566 0.9566 1.0158 1.0158 0.4193 0.6547 0.6547 0.6520 0.5728
0.5404 0.0095 0.1638
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 21984.26855308
-Hartree energ DENC = -33663.43499430
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.22807573
PAW double counting = 28245.21389263 -27576.30403151
entropy T*S EENTRO = -0.01662516
eigenvalues EBANDS = -1945.81832303
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.45839990 eV
energy without entropy = -389.44177475 energy(sigma->0) = -389.45285818
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 2712
total energy-change (2. order) :-0.2088223E-03 (-0.4820945E-05)
number of electron 292.0000161 magnetization 0.1223614
augmentation part -3.3639327 magnetization -0.0488773
Broyden mixing:
rms(total) = 0.32308E-02 rms(broyden)= 0.32306E-02
rms(prec ) = 0.33832E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7747
13.0099 4.8441 2.0143 2.9648 2.4565 2.0933 1.0682 1.0682 1.0233 1.0233
1.1755 1.1755 0.9757 0.9757 1.0284 1.0284 0.6610 0.6610 0.4193 0.6552
0.6216 0.6216 0.5619 0.4671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 21984.26855308
-Hartree energ DENC = -33663.51840964
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.22736587
PAW double counting = 28244.64990517 -27575.73978434
entropy T*S EENTRO = -0.01656805
eigenvalues EBANDS = -1945.73472347
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.45860873 eV
energy without entropy = -389.44204067 energy(sigma->0) = -389.45308604
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) : 0.3174471E-04 (-0.6495257E-06)
number of electron 292.0000161 magnetization 0.1219452
augmentation part -3.3639035 magnetization -0.0483545
Broyden mixing:
rms(total) = 0.32334E-02 rms(broyden)= 0.32334E-02
rms(prec ) = 0.33861E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7251
13.0296 4.8524 2.3884 2.9554 2.4559 2.1047 1.0661 1.0661 1.1864 1.1864
1.0244 1.0244 0.9813 0.9813 1.0154 1.0154 0.6625 0.6625 0.4193 0.6524
0.6279 0.6279 0.5594 0.4666 0.1166
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 21984.26855308
-Hartree energ DENC = -33663.51799814
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.22744712
PAW double counting = 28244.69065429 -27575.78056269
entropy T*S EENTRO = -0.01659379
eigenvalues EBANDS = -1945.73512951
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.45857698 eV
energy without entropy = -389.44198319 energy(sigma->0) = -389.45304572
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) : 0.1462021E-04 (-0.1076264E-06)
number of electron 292.0000161 magnetization 0.1135983
augmentation part -3.3639066 magnetization -0.0559745
Broyden mixing:
rms(total) = 0.32206E-02 rms(broyden)= 0.32206E-02
rms(prec ) = 0.33761E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8022
13.1606 4.6887 5.0306 2.9372 2.3943 2.3055 1.0567 1.0567 1.2195 1.2195
1.0682 1.0682 0.9711 0.9711 0.9788 0.9788 0.5795 0.5795 0.6243 0.6243
0.6543 0.6241 0.6241 0.4193 0.5575 0.4647
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 21984.26855308
-Hartree energ DENC = -33663.51762912
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.22749344
PAW double counting = 28244.73169909 -27575.82162588
entropy T*S EENTRO = -0.01660258
eigenvalues EBANDS = -1945.73550305
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.45856236 eV
energy without entropy = -389.44195978 energy(sigma->0) = -389.45302817
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 3088
total energy-change (2. order) : 0.3092131E-03 (-0.1572990E-04)
number of electron 292.0000161 magnetization 0.1064400
augmentation part -3.3639860 magnetization -0.0494061
Broyden mixing:
rms(total) = 0.32972E-02 rms(broyden)= 0.32970E-02
rms(prec ) = 0.35054E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9722
14.3283 8.4346 5.3719 3.0296 2.4183 2.2533 1.0937 1.0937 1.2481 1.2481
1.0553 1.0553 0.9358 0.9358 0.9804 0.9804 0.7643 0.7643 0.7247 0.7247
0.6511 0.6181 0.6181 0.5760 0.4193 0.4981 0.4286
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 21984.26855308
-Hartree energ DENC = -33663.53199370
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.22797899
PAW double counting = 28245.33115288 -27576.42115424
entropy T*S EENTRO = -0.01681870
eigenvalues EBANDS = -1945.72102410
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.45825315 eV
energy without entropy = -389.44143445 energy(sigma->0) = -389.45264692
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 3240
total energy-change (2. order) : 0.2422752E-03 (-0.3170801E-04)
number of electron 292.0000161 magnetization 0.0916050
augmentation part -3.3640180 magnetization -0.0536815
Broyden mixing:
rms(total) = 0.35054E-02 rms(broyden)= 0.35051E-02
rms(prec ) = 0.37291E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0620
15.2421 10.4682 5.6074 3.1414 2.2854 2.2854 1.2980 1.2980 1.3660 1.3660
0.9805 0.9805 0.9166 0.9166 0.9596 0.9596 0.9272 0.9272 0.6786 0.6786
0.6901 0.6419 0.6419 0.6062 0.4193 0.5201 0.4669 0.4669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 21984.26855308
-Hartree energ DENC = -33663.53212402
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.22757422
PAW double counting = 28245.33026563 -27576.42037429
entropy T*S EENTRO = -0.01710437
eigenvalues EBANDS = -1945.71985378
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.45801087 eV
energy without entropy = -389.44090650 energy(sigma->0) = -389.45230942
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 3232
total energy-change (2. order) : 0.2287080E-03 (-0.8058777E-04)
number of electron 292.0000161 magnetization 0.0501317
augmentation part -3.3640879 magnetization -0.0754598
Broyden mixing:
rms(total) = 0.29670E-02 rms(broyden)= 0.29660E-02
rms(prec ) = 0.31813E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1723
16.0501 12.5154 5.9939 3.3629 2.4248 2.4248 1.8397 1.3515 1.3515 1.0287
1.0287 1.1507 1.1507 1.0126 1.0126 0.9382 0.9382 0.6897 0.6897 0.7581
0.7581 0.7076 0.7076 0.4193 0.6023 0.5497 0.5497 0.5403 0.4497
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 21984.26855308
-Hartree energ DENC = -33663.57741792
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.22666766
PAW double counting = 28245.29768549 -27576.38804655
entropy T*S EENTRO = -0.01751392
eigenvalues EBANDS = -1945.67276266
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.45778217 eV
energy without entropy = -389.44026825 energy(sigma->0) = -389.45194419
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 3288
total energy-change (2. order) : 0.2298430E-03 (-0.3874135E-03)
number of electron 292.0000161 magnetization 0.0244531
augmentation part -3.3643276 magnetization -0.0461831
Broyden mixing:
rms(total) = 0.29772E-02 rms(broyden)= 0.29710E-02
rms(prec ) = 0.31763E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1764
15.9953 13.1354 6.2095 3.5287 2.6078 2.6078 2.0224 1.4264 1.4264 1.0216
1.0216 1.0731 1.0731 1.0182 1.0182 0.8848 0.8848 0.6825 0.6825 0.8827
0.8204 0.8204 0.6407 0.6407 0.6634 0.6158 0.4193 0.5313 0.4687 0.4687
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 21984.26855308
-Hartree energ DENC = -33663.78813594
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.22675847
PAW double counting = 28244.59086149 -27575.68173974
entropy T*S EENTRO = -0.01818262
eigenvalues EBANDS = -1945.46071971
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.45755232 eV
energy without entropy = -389.43936970 energy(sigma->0) = -389.45149145
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 3408
total energy-change (2. order) :-0.2079215E-03 (-0.1633503E-03)
number of electron 292.0000162 magnetization -0.0026179
augmentation part -3.3642391 magnetization -0.0398634
Broyden mixing:
rms(total) = 0.25697E-02 rms(broyden)= 0.25653E-02
rms(prec ) = 0.27347E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.2054
16.9094 13.2035 6.6003 3.9146 2.9298 2.3803 2.2084 1.3797 1.3797 1.2419
1.2419 1.0125 1.0125 1.0208 1.0208 0.8998 0.8998 0.9544 0.6886 0.6886
0.8354 0.8354 0.7269 0.6597 0.6597 0.4193 0.6075 0.5444 0.5178 0.5178
0.4549
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 21984.26855308
-Hartree energ DENC = -33663.95059599
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.22718136
PAW double counting = 28243.05372362 -27574.14435436
entropy T*S EENTRO = -0.01847961
eigenvalues EBANDS = -1945.29884099
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.45776024 eV
energy without entropy = -389.43928063 energy(sigma->0) = -389.45160037
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 3304
total energy-change (2. order) :-0.4051347E-03 (-0.2533265E-03)
number of electron 292.0000161 magnetization -0.0038145
augmentation part -3.3639649 magnetization -0.0079838
Broyden mixing:
rms(total) = 0.16126E-02 rms(broyden)= 0.16054E-02
rms(prec ) = 0.17246E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1600
14.4236 14.4236 7.1148 4.3716 3.0404 2.4005 2.1032 1.5465 1.5465 1.2840
1.2840 1.0123 1.0123 0.9962 0.9962 0.8973 0.8973 0.9921 0.8522 0.8522
0.6916 0.6916 0.6727 0.6727 0.6865 0.4193 0.5842 0.5842 0.5986 0.5254
0.4739 0.4739
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 21984.26855308
-Hartree energ DENC = -33664.10347652
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.22655027
PAW double counting = 28241.72040307 -27572.81068263
entropy T*S EENTRO = -0.01865099
eigenvalues EBANDS = -1945.14591432
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.45816538 eV
energy without entropy = -389.43951439 energy(sigma->0) = -389.45194838
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 3288
total energy-change (2. order) :-0.3477247E-03 (-0.9707707E-05)
number of electron 292.0000161 magnetization -0.0110157
augmentation part -3.3638068 magnetization -0.0143554
Broyden mixing:
rms(total) = 0.12488E-02 rms(broyden)= 0.12479E-02
rms(prec ) = 0.13378E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1611
14.5261 14.5261 7.3247 4.7538 3.1799 2.3115 2.3115 1.7231 1.3582 1.3582
1.2849 1.0061 1.0061 1.0175 1.0175 0.9815 0.9815 0.9091 0.9091 0.9796
0.6891 0.6891 0.7448 0.7448 0.7256 0.6152 0.6152 0.6265 0.4193 0.5336
0.4941 0.4941 0.4596
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 21984.26855308
-Hartree energ DENC = -33664.19900172
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.22660884
PAW double counting = 28241.81719072 -27572.90704358
entropy T*S EENTRO = -0.01866738
eigenvalues EBANDS = -1945.05120572
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.45851310 eV
energy without entropy = -389.43984572 energy(sigma->0) = -389.45229064
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 3176
total energy-change (2. order) :-0.3003501E-03 (-0.1182022E-04)
number of electron 292.0000161 magnetization -0.0116174
augmentation part -3.3637589 magnetization -0.0052064
Broyden mixing:
rms(total) = 0.97503E-03 rms(broyden)= 0.97440E-03
rms(prec ) = 0.10295E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1419
14.4767 14.4767 7.3547 5.2914 3.2234 2.4412 2.4412 1.3968 1.3968 1.5183
1.3391 1.0131 1.0131 1.0426 1.0426 1.0312 1.0312 0.9069 0.9069 0.9742
0.6930 0.6930 0.7813 0.7813 0.7041 0.6438 0.6438 0.4193 0.5979 0.5687
0.5687 0.4975 0.4566 0.4566
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 21984.26855308
-Hartree energ DENC = -33664.24998151
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.22618568
PAW double counting = 28242.19979339 -27573.28940397
entropy T*S EENTRO = -0.01866042
eigenvalues EBANDS = -1945.00035235
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.45881345 eV
energy without entropy = -389.44015303 energy(sigma->0) = -389.45259331
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 2640
total energy-change (2. order) :-0.8816704E-04 (-0.8154293E-05)
number of electron 292.0000161 magnetization -0.0092141
augmentation part -3.3637701 magnetization -0.0002876
Broyden mixing:
rms(total) = 0.75434E-03 rms(broyden)= 0.75421E-03
rms(prec ) = 0.79479E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1165
14.4618 14.4618 7.1645 5.4653 3.2765 2.5411 2.5411 1.5714 1.5714 1.3502
1.0096 1.0096 1.1777 1.1777 1.0154 1.0154 1.0439 1.0439 0.8865 0.8865
0.8686 0.8686 0.6919 0.6919 0.7090 0.7090 0.6481 0.6481 0.6067 0.6067
0.4193 0.5165 0.5009 0.4606 0.4606
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 21984.26855308
-Hartree energ DENC = -33664.26549352
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.22600374
PAW double counting = 28242.41262957 -27573.50226638
entropy T*S EENTRO = -0.01862687
eigenvalues EBANDS = -1944.98475388
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.45890162 eV
energy without entropy = -389.44027475 energy(sigma->0) = -389.45269266
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 2224
total energy-change (2. order) :-0.1513652E-03 (-0.2246887E-05)
number of electron 292.0000161 magnetization -0.0060177
augmentation part -3.3638238 magnetization 0.0008189
Broyden mixing:
rms(total) = 0.62731E-03 rms(broyden)= 0.62722E-03
rms(prec ) = 0.66041E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1100
14.4613 14.4613 7.0050 5.4597 3.6237 2.8212 2.4364 1.8204 1.8204 1.4799
1.2038 1.2038 1.0053 1.0053 1.0396 1.0396 1.0147 1.0147 0.9147 0.9147
0.9062 0.9062 0.6915 0.6915 0.7437 0.7437 0.6612 0.6612 0.4193 0.6471
0.5939 0.5939 0.5286 0.5042 0.4609 0.4609
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 21984.26855308
-Hartree energ DENC = -33664.28627572
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.22593558
PAW double counting = 28242.68595051 -27573.77562296
entropy T*S EENTRO = -0.01862111
eigenvalues EBANDS = -1944.96402501
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.45905299 eV
energy without entropy = -389.44043187 energy(sigma->0) = -389.45284595
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 2416
total energy-change (2. order) :-0.2312651E-03 (-0.2796558E-05)
number of electron 292.0000161 magnetization -0.0034919
augmentation part -3.3639184 magnetization 0.0001049
Broyden mixing:
rms(total) = 0.40095E-03 rms(broyden)= 0.40064E-03
rms(prec ) = 0.43052E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1254
14.4318 14.4318 6.8713 6.2572 4.4711 2.7652 2.4532 1.9119 1.6685 1.6685
1.2862 1.2862 1.0094 1.0094 1.0120 1.0120 1.0584 1.0584 0.9071 0.9071
0.6915 0.6915 0.9260 0.9260 0.8100 0.8100 0.7508 0.6741 0.6741 0.6287
0.6048 0.6048 0.4193 0.5305 0.4835 0.4680 0.4680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 21984.26855308
-Hartree energ DENC = -33664.34332640
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.22605806
PAW double counting = 28243.07442063 -27574.16405887
entropy T*S EENTRO = -0.01863859
eigenvalues EBANDS = -1944.90734481
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.45928425 eV
energy without entropy = -389.44064566 energy(sigma->0) = -389.45307139
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 2272
total energy-change (2. order) :-0.1151825E-03 (-0.1826073E-05)
number of electron 292.0000161 magnetization -0.0019373
augmentation part -3.3639573 magnetization -0.0005074
Broyden mixing:
rms(total) = 0.55190E-03 rms(broyden)= 0.55167E-03
rms(prec ) = 0.57942E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1214
14.4222 14.4222 6.9077 6.9077 4.7574 2.7537 2.4828 2.0845 1.7314 1.7314
1.2716 1.2716 1.0026 1.0026 1.1091 0.9421 0.9421 0.9197 0.9197 0.9977
0.9977 0.9076 0.9076 0.6910 0.6910 0.8700 0.7100 0.7100 0.7170 0.6348
0.6348 0.4193 0.6103 0.5784 0.5273 0.5001 0.4623 0.4623
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 21984.26855308
-Hartree energ DENC = -33664.39187008
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.22619038
PAW double counting = 28243.19699827 -27574.28656923
entropy T*S EENTRO = -0.01864192
eigenvalues EBANDS = -1944.85911258
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.45939943 eV
energy without entropy = -389.44075751 energy(sigma->0) = -389.45318546
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 2256
total energy-change (2. order) :-0.4912424E-04 (-0.1120302E-05)
number of electron 292.0000161 magnetization -0.0006597
augmentation part -3.3639597 magnetization -0.0003547
Broyden mixing:
rms(total) = 0.35316E-03 rms(broyden)= 0.35302E-03
rms(prec ) = 0.37468E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1404
14.4269 14.4269 7.5120 7.5120 4.8004 2.8241 2.4676 2.1360 1.9037 1.9037
1.2025 1.2025 1.0141 1.0141 1.1120 1.1120 1.1882 0.9048 0.9048 1.0035
1.0035 0.9810 0.9810 0.6913 0.6913 0.8454 0.7521 0.7521 0.6603 0.6603
0.6799 0.6216 0.6083 0.6083 0.4193 0.5296 0.4905 0.4648 0.4648
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 21984.26855308
-Hartree energ DENC = -33664.41167549
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.22593057
PAW double counting = 28243.09183927 -27574.18138567
entropy T*S EENTRO = -0.01863796
eigenvalues EBANDS = -1944.83912501
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.45944856 eV
energy without entropy = -389.44081059 energy(sigma->0) = -389.45323590
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 2232
total energy-change (2. order) :-0.3929247E-04 (-0.1607148E-05)
number of electron 292.0000161 magnetization 0.0004579
augmentation part -3.3639108 magnetization 0.0001717
Broyden mixing:
rms(total) = 0.43477E-03 rms(broyden)= 0.43442E-03
rms(prec ) = 0.45300E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1477
14.4166 14.4166 8.1845 8.1845 4.7850 2.9574 2.3800 2.3187 1.8525 1.8525
1.3099 1.1827 1.1827 1.0108 1.0108 1.0923 1.0923 1.0907 1.0907 0.9875
0.9875 0.9037 0.9037 0.6910 0.6910 0.8561 0.8123 0.8123 0.6752 0.6752
0.6464 0.6464 0.6520 0.4193 0.5933 0.5933 0.5322 0.4912 0.4645 0.4645
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 21984.26855308
-Hartree energ DENC = -33664.42636790
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.22539530
PAW double counting = 28242.84406828 -27573.93360104
entropy T*S EENTRO = -0.01862590
eigenvalues EBANDS = -1944.82396231
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.45948785 eV
energy without entropy = -389.44086195 energy(sigma->0) = -389.45327922
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 2152
total energy-change (2. order) :-0.1145563E-04 (-0.1197866E-05)
number of electron 292.0000161 magnetization 0.0015870
augmentation part -3.3639056 magnetization 0.0005630
Broyden mixing:
rms(total) = 0.27884E-03 rms(broyden)= 0.27872E-03
rms(prec ) = 0.29001E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1389
14.4042 14.4042 8.7701 8.3246 4.8781 3.0070 2.4276 2.4276 1.7501 1.7501
1.3333 1.1960 1.1960 1.0731 1.0731 1.0197 1.0197 1.1351 1.1351 1.0384
1.0384 0.9058 0.9058 0.6913 0.6913 0.8799 0.8295 0.8295 0.6886 0.6886
0.7244 0.6209 0.6209 0.6581 0.5959 0.5959 0.4193 0.5244 0.4954 0.4641
0.4641
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 21984.26855308
-Hartree energ DENC = -33664.44004129
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.22546353
PAW double counting = 28242.78400651 -27573.87355131
entropy T*S EENTRO = -0.01861973
eigenvalues EBANDS = -1944.81036275
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.45949931 eV
energy without entropy = -389.44087958 energy(sigma->0) = -389.45329273
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) :-0.7417733E-05 (-0.9101503E-06)
number of electron 292.0000161 magnetization 0.0015870
augmentation part -3.3639056 magnetization 0.0005630
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 21984.26855308
-Hartree energ DENC = -33664.44910948
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.22545836
PAW double counting = 28242.69277477 -27573.78228472
entropy T*S EENTRO = -0.01861709
eigenvalues EBANDS = -1944.80133430
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.45950672 eV
energy without entropy = -389.44088964 energy(sigma->0) = -389.45330103
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.9406 0.5201 0.7089
(the norm of the test charge is 1.0000)
1 -88.6058 2 -88.8050 3 -88.3413 4 -88.8665 5 -89.0683
6 -89.0456 7 -88.7370 8 -88.6179 9 -88.7047 10 -88.5888
11 -88.6241 12 -88.8810 13 -88.8298 14 -89.0172 15 -89.5472
16 -88.7542 17 -88.9886 18 -88.8501 19 -88.8454 20 -88.7304
21 -89.4500 22 -88.5436 23 -89.0622 24 -88.6882 25 -88.8496
26 -88.6015 27 -88.5794 28 -88.8373 29 -88.6091 30 -88.8906
31 -89.0843 32 -88.7359 33 -88.9889 34 -89.1348 35 -89.5284
36 -88.9048 37 -88.6026 38 -88.8224 39 -89.5251 40 -91.6574
41 -75.9262 42 -76.4266 43 -75.3911 44 -75.8183 45 -75.9631
46 -76.0785 47 -75.9619 48 -76.6736 49 -76.4847 50 -76.1088
51 -76.1963 52 -75.6248 53 -75.7590 54 -76.3953 55 -96.1388
56 -95.2473 57 -96.3832 58 -96.1641 59 -39.1840 60 -38.9952
61 -39.0618 62 -39.4216 63 -39.1703 64 -40.4752 65 -40.0407
66 -39.6155 67 -40.6878 68 -40.1204 69 -39.7856 70 -39.3033
71 -39.3931 72 -39.7826 73 -39.8079 74 -69.9637
E-fermi : 0.3976 XC(G=0): -5.5215 alpha+bet : -5.6561
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.2107 1.00000
2 -20.8925 1.00000
3 -20.7796 1.00000
4 -20.5695 1.00000
5 -20.3458 1.00000
6 -20.2865 1.00000
7 -20.2448 1.00000
8 -20.2034 1.00000
9 -20.1580 1.00000
10 -20.0247 1.00000
11 -19.9653 1.00000
12 -19.7367 1.00000
13 -19.6193 1.00000
14 -19.5589 1.00000
15 -17.9894 1.00000
16 -16.5570 1.00000
17 -15.9068 1.00000
18 -15.6930 1.00000
19 -14.9658 1.00000
20 -11.0709 1.00000
21 -10.6226 1.00000
22 -10.4658 1.00000
23 -10.2283 1.00000
24 -10.0747 1.00000
25 -10.0506 1.00000
26 -9.7434 1.00000
27 -9.7178 1.00000
28 -9.6407 1.00000
29 -9.3896 1.00000
30 -9.2418 1.00000
31 -9.1692 1.00000
32 -9.1002 1.00000
33 -9.0452 1.00000
34 -8.8550 1.00000
35 -8.7810 1.00000
36 -8.6959 1.00000
37 -8.6538 1.00000
38 -8.5379 1.00000
39 -8.4940 1.00000
40 -8.4327 1.00000
41 -8.3568 1.00000
42 -8.1346 1.00000
43 -8.0934 1.00000
44 -8.0473 1.00000
45 -7.9798 1.00000
46 -7.9456 1.00000
47 -7.7289 1.00000
48 -7.5941 1.00000
49 -7.5061 1.00000
50 -7.3671 1.00000
51 -7.2492 1.00000
52 -7.0985 1.00000
53 -6.9599 1.00000
54 -6.7849 1.00000
55 -6.7452 1.00000
56 -6.5923 1.00000
57 -6.5003 1.00000
58 -6.4463 1.00000
59 -6.3819 1.00000
60 -6.1694 1.00000
61 -6.0542 1.00000
62 -5.9863 1.00000
63 -5.9089 1.00000
64 -5.8422 1.00000
65 -5.8273 1.00000
66 -5.7489 1.00000
67 -5.6798 1.00000
68 -5.5638 1.00000
69 -5.3378 1.00000
70 -5.2644 1.00000
71 -5.2471 1.00000
72 -5.1669 1.00000
73 -5.0612 1.00000
74 -4.9285 1.00000
75 -4.8472 1.00000
76 -4.7113 1.00000
77 -4.6898 1.00000
78 -4.5821 1.00000
79 -4.5359 1.00000
80 -4.4914 1.00000
81 -4.4458 1.00000
82 -4.3448 1.00000
83 -4.3008 1.00000
84 -4.1502 1.00000
85 -4.0444 1.00000
86 -4.0129 1.00000
87 -3.9795 1.00000
88 -3.9388 1.00000
89 -3.9206 1.00000
90 -3.8878 1.00000
91 -3.8576 1.00000
92 -3.8118 1.00000
93 -3.7076 1.00000
94 -3.6600 1.00000
95 -3.6262 1.00000
96 -3.5659 1.00000
97 -3.5037 1.00000
98 -3.4557 1.00000
99 -3.3994 1.00000
100 -3.3671 1.00000
101 -3.3421 1.00000
102 -3.2697 1.00000
103 -3.1964 1.00000
104 -3.0932 1.00000
105 -3.0275 1.00000
106 -2.9911 1.00000
107 -2.8888 1.00000
108 -2.8676 1.00000
109 -2.7989 1.00000
110 -2.7874 1.00000
111 -2.7318 1.00000
112 -2.6699 1.00000
113 -2.5904 1.00000
114 -2.5179 1.00000
115 -2.4522 1.00000
116 -2.3744 1.00000
117 -2.3531 1.00000
118 -2.2941 1.00000
119 -2.2405 1.00000
120 -2.1741 1.00000
121 -1.9011 1.00000
122 -1.8413 1.00000
123 -1.8176 1.00000
124 -1.5861 1.00000
125 -1.5531 1.00000
126 -1.4929 1.00000
127 -1.4552 1.00000
128 -1.3696 1.00000
129 -1.2657 1.00000
130 -1.2015 1.00000
131 -1.1817 1.00000
132 -1.1448 1.00000
133 -1.0596 1.00000
134 -0.9963 1.00000
135 -0.9841 1.00000
136 -0.8001 1.00000
137 -0.7704 1.00000
138 -0.6471 1.00000
139 -0.5485 1.00000
140 -0.4916 1.00000
141 -0.3748 1.00000
142 -0.3603 1.00000
143 -0.0644 1.00259
144 0.1822 1.03138
145 0.2895 0.89151
146 0.4213 0.40029
147 0.6582 -0.03461
148 0.9149 -0.00078
149 1.0786 -0.00001
150 1.2384 -0.00000
151 1.5929 -0.00000
152 1.7146 -0.00000
153 1.8354 -0.00000
154 1.8935 -0.00000
155 1.9380 -0.00000
156 1.9873 -0.00000
157 2.0892 -0.00000
158 2.1890 -0.00000
159 2.2383 -0.00000
160 2.2773 -0.00000
161 2.4560 -0.00000
162 2.4852 -0.00000
163 2.5976 -0.00000
164 2.6942 -0.00000
165 2.7302 -0.00000
166 2.7843 -0.00000
167 2.9275 -0.00000
168 3.0640 -0.00000
169 3.1349 -0.00000
170 3.1921 -0.00000
171 3.4233 -0.00000
172 3.4460 -0.00000
173 3.4939 -0.00000
174 3.5486 -0.00000
175 3.5657 -0.00000
176 3.6258 -0.00000
177 3.6770 -0.00000
178 3.7755 -0.00000
179 3.7988 -0.00000
180 3.8278 -0.00000
181 3.9074 -0.00000
182 3.9699 -0.00000
183 4.0534 -0.00000
184 4.0848 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -21.2101 1.00000
2 -20.8913 1.00000
3 -20.6638 1.00000
4 -20.5680 1.00000
5 -20.5326 1.00000
6 -20.3423 1.00000
7 -20.2874 1.00000
8 -20.2421 1.00000
9 -20.0258 1.00000
10 -19.9789 1.00000
11 -19.8643 1.00000
12 -19.7273 1.00000
13 -19.6705 1.00000
14 -19.5874 1.00000
15 -17.9890 1.00000
16 -16.5541 1.00000
17 -15.9019 1.00000
18 -15.7099 1.00000
19 -14.9575 1.00000
20 -10.8423 1.00000
21 -10.5217 1.00000
22 -10.4419 1.00000
23 -10.2368 1.00000
24 -10.0741 1.00000
25 -9.8912 1.00000
26 -9.7988 1.00000
27 -9.7278 1.00000
28 -9.5643 1.00000
29 -9.5367 1.00000
30 -9.4477 1.00000
31 -9.3719 1.00000
32 -9.2743 1.00000
33 -9.1887 1.00000
34 -9.1232 1.00000
35 -8.9679 1.00000
36 -8.8154 1.00000
37 -8.7185 1.00000
38 -8.5466 1.00000
39 -8.4579 1.00000
40 -8.3546 1.00000
41 -8.3263 1.00000
42 -8.2443 1.00000
43 -8.1547 1.00000
44 -8.0990 1.00000
45 -8.0087 1.00000
46 -7.8781 1.00000
47 -7.6803 1.00000
48 -7.5342 1.00000
49 -7.4869 1.00000
50 -7.4527 1.00000
51 -7.2914 1.00000
52 -7.1827 1.00000
53 -7.0346 1.00000
54 -6.7883 1.00000
55 -6.7595 1.00000
56 -6.5307 1.00000
57 -6.3805 1.00000
58 -6.2671 1.00000
59 -6.1244 1.00000
60 -5.9444 1.00000
61 -5.9068 1.00000
62 -5.7978 1.00000
63 -5.7217 1.00000
64 -5.6136 1.00000
65 -5.5273 1.00000
66 -5.4396 1.00000
67 -5.3203 1.00000
68 -5.2988 1.00000
69 -5.1797 1.00000
70 -5.1248 1.00000
71 -4.9604 1.00000
72 -4.9252 1.00000
73 -4.8639 1.00000
74 -4.8075 1.00000
75 -4.7056 1.00000
76 -4.6864 1.00000
77 -4.5503 1.00000
78 -4.5244 1.00000
79 -4.4440 1.00000
80 -4.4033 1.00000
81 -4.3182 1.00000
82 -4.2631 1.00000
83 -4.2371 1.00000
84 -4.1789 1.00000
85 -4.1225 1.00000
86 -4.0960 1.00000
87 -4.0592 1.00000
88 -3.9992 1.00000
89 -3.9926 1.00000
90 -3.9542 1.00000
91 -3.8873 1.00000
92 -3.8526 1.00000
93 -3.7368 1.00000
94 -3.6920 1.00000
95 -3.6572 1.00000
96 -3.6502 1.00000
97 -3.5696 1.00000
98 -3.4830 1.00000
99 -3.3934 1.00000
100 -3.3356 1.00000
101 -3.2781 1.00000
102 -3.2453 1.00000
103 -3.2370 1.00000
104 -3.1630 1.00000
105 -3.1440 1.00000
106 -3.1012 1.00000
107 -2.9503 1.00000
108 -2.8908 1.00000
109 -2.8662 1.00000
110 -2.8132 1.00000
111 -2.7956 1.00000
112 -2.7318 1.00000
113 -2.7118 1.00000
114 -2.6349 1.00000
115 -2.6050 1.00000
116 -2.5730 1.00000
117 -2.4790 1.00000
118 -2.3855 1.00000
119 -2.3294 1.00000
120 -2.2579 1.00000
121 -2.2440 1.00000
122 -2.1826 1.00000
123 -2.0688 1.00000
124 -1.9791 1.00000
125 -1.9378 1.00000
126 -1.8555 1.00000
127 -1.8120 1.00000
128 -1.6992 1.00000
129 -1.6464 1.00000
130 -1.5278 1.00000
131 -1.3784 1.00000
132 -1.2885 1.00000
133 -1.1933 1.00000
134 -1.1422 1.00000
135 -1.0604 1.00000
136 -1.0187 1.00000
137 -0.9384 1.00000
138 -0.8924 1.00000
139 -0.7838 1.00000
140 -0.7528 1.00000
141 -0.5625 1.00000
142 -0.5452 1.00000
143 -0.4258 1.00000
144 -0.3184 1.00000
145 0.0104 1.00977
146 0.3307 0.76617
147 0.3781 0.58185
148 0.7912 -0.00885
149 1.0931 -0.00001
150 1.2679 -0.00000
151 1.5880 -0.00000
152 1.8368 -0.00000
153 1.9276 -0.00000
154 2.1792 -0.00000
155 2.2074 -0.00000
156 2.2735 -0.00000
157 2.4269 -0.00000
158 2.5638 -0.00000
159 2.6995 -0.00000
160 2.8686 -0.00000
161 2.9823 -0.00000
162 3.0502 -0.00000
163 3.0624 -0.00000
164 3.1972 -0.00000
165 3.2562 -0.00000
166 3.2645 -0.00000
167 3.3456 -0.00000
168 3.4741 -0.00000
169 3.5491 -0.00000
170 3.5886 -0.00000
171 3.6054 -0.00000
172 3.6355 -0.00000
173 3.6777 -0.00000
174 3.8137 -0.00000
175 3.8464 -0.00000
176 3.8690 -0.00000
177 3.9304 -0.00000
178 4.0654 -0.00000
179 4.1338 -0.00000
180 4.1685 -0.00000
181 4.2977 -0.00000
182 4.3002 -0.00000
183 4.3807 -0.00000
184 4.4184 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -21.2105 1.00000
2 -20.8921 1.00000
3 -20.7791 1.00000
4 -20.5707 1.00000
5 -20.3431 1.00000
6 -20.2876 1.00000
7 -20.2454 1.00000
8 -20.2033 1.00000
9 -20.1580 1.00000
10 -20.0257 1.00000
11 -19.9651 1.00000
12 -19.7368 1.00000
13 -19.5971 1.00000
14 -19.5789 1.00000
15 -17.9894 1.00000
16 -16.5570 1.00000
17 -15.9069 1.00000
18 -15.6930 1.00000
19 -14.9658 1.00000
20 -10.9243 1.00000
21 -10.7839 1.00000
22 -10.4924 1.00000
23 -10.4328 1.00000
24 -10.1372 1.00000
25 -9.9907 1.00000
26 -9.7009 1.00000
27 -9.5450 1.00000
28 -9.4135 1.00000
29 -9.2531 1.00000
30 -9.2356 1.00000
31 -9.1703 1.00000
32 -9.0718 1.00000
33 -8.9953 1.00000
34 -8.9771 1.00000
35 -8.8237 1.00000
36 -8.6992 1.00000
37 -8.6674 1.00000
38 -8.5718 1.00000
39 -8.5258 1.00000
40 -8.4790 1.00000
41 -8.4062 1.00000
42 -8.2294 1.00000
43 -8.1350 1.00000
44 -8.1033 1.00000
45 -8.0230 1.00000
46 -7.9893 1.00000
47 -7.6434 1.00000
48 -7.5972 1.00000
49 -7.5378 1.00000
50 -7.3200 1.00000
51 -7.2795 1.00000
52 -7.1763 1.00000
53 -7.0564 1.00000
54 -6.9900 1.00000
55 -6.6606 1.00000
56 -6.4826 1.00000
57 -6.4107 1.00000
58 -6.2934 1.00000
59 -6.2710 1.00000
60 -6.1481 1.00000
61 -6.0440 1.00000
62 -5.9612 1.00000
63 -5.8734 1.00000
64 -5.7856 1.00000
65 -5.7241 1.00000
66 -5.6475 1.00000
67 -5.5911 1.00000
68 -5.4495 1.00000
69 -5.3971 1.00000
70 -5.3292 1.00000
71 -5.2648 1.00000
72 -5.1847 1.00000
73 -4.9923 1.00000
74 -4.9548 1.00000
75 -4.8701 1.00000
76 -4.8032 1.00000
77 -4.6956 1.00000
78 -4.6259 1.00000
79 -4.5484 1.00000
80 -4.5212 1.00000
81 -4.4400 1.00000
82 -4.4094 1.00000
83 -4.3923 1.00000
84 -4.2721 1.00000
85 -4.1549 1.00000
86 -4.1122 1.00000
87 -4.0803 1.00000
88 -4.0161 1.00000
89 -3.9388 1.00000
90 -3.8899 1.00000
91 -3.8090 1.00000
92 -3.7774 1.00000
93 -3.7525 1.00000
94 -3.7192 1.00000
95 -3.6557 1.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
soft charge-density along one line, spin component 2
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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pseudopotential strength for first ion, spin component: 2
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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 116.56810 116.56810 116.56810
Ewald 26914.68270-31891.89163 26961.42488 -22.35468 193.87728 -155.33615
Hartree 30508.94100-27140.59665 30296.10276 -22.36844 101.89823 -95.60884
E(xc) -1101.69424 -1101.46697 -1100.35458 -0.12608 0.10828 -0.39612
Local -61397.74865 55079.91437-61200.80645 49.66679 -279.83791 251.94790
n-local 1467.84039 1461.60915 1456.23138 2.08451 5.41990 4.08365
augment -217.02227 -216.01054 -215.62672 0.69836 -1.48190 -1.28965
Kinetic 3718.07768 3675.29320 3684.12441 -5.40578 -24.93769 -2.66663
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 9.6447114 -16.5809623 -2.3362168 2.1946799 -4.9538013 0.7341639
in kB 7.3469283 -12.6306673 -1.7796300 1.6718132 -3.7735938 0.5592547
external PRESSURE = -2.3544563 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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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-.127E+02 0.568E+03 -.207E+02 0.103E+02 -.554E+03 0.517E+02 0.238E+01 -.133E+02 -.310E+02 0.451E-05 0.557E-04 0.210E-03
-.206E+02 0.609E+03 0.365E+01 0.535E+02 -.622E+03 -.701E+01 -.329E+02 0.128E+02 0.337E+01 0.921E-04 -.193E-03 -.935E-04
-.702E+02 0.621E+03 -.139E+01 0.945E+02 -.647E+03 0.369E+01 -.244E+02 0.263E+02 -.231E+01 -.153E-03 -.300E-04 0.185E-03
-.415E+02 0.622E+03 0.195E+01 0.678E+02 -.641E+03 0.927E+01 -.264E+02 0.199E+02 -.112E+02 -.494E-04 -.252E-03 -.111E-03
-.393E+02 0.615E+03 0.304E+02 0.668E+02 -.635E+03 -.363E+02 -.275E+02 0.201E+02 0.587E+01 0.202E-04 -.118E-03 -.138E-03
0.683E+02 0.614E+03 -.344E+02 -.719E+02 -.642E+03 0.542E+02 0.364E+01 0.279E+02 -.198E+02 0.207E-03 -.241E-04 0.314E-03
-.668E+02 -.747E+03 0.172E+03 0.678E+02 0.747E+03 -.175E+03 -.122E+01 0.178E+00 0.313E+01 0.996E-04 -.566E-04 -.252E-03
0.118E+03 -.659E+03 -.516E+02 -.120E+03 0.659E+03 0.513E+02 0.192E+01 -.254E+00 0.264E+00 0.450E-05 -.582E-04 0.210E-03
-.122E+03 -.767E+03 -.870E+02 0.125E+03 0.768E+03 0.889E+02 -.195E+01 -.120E+01 -.199E+01 0.466E-04 -.113E-03 -.409E-04
0.229E+02 -.752E+03 -.105E+03 -.226E+02 0.754E+03 0.106E+03 -.427E-01 -.170E+01 -.133E+01 0.288E-04 -.671E-04 0.542E-04
-.298E+02 -.605E+02 -.434E+02 0.345E+02 0.609E+02 0.498E+02 -.459E+01 -.397E+00 -.631E+01 0.788E-05 -.467E-04 -.495E-05
0.392E+02 -.826E+02 0.277E+02 -.440E+02 0.831E+02 -.320E+02 0.489E+01 -.592E+00 0.431E+01 0.783E-05 -.235E-04 -.206E-05
0.380E+02 -.849E+02 -.257E+02 -.430E+02 0.855E+02 0.297E+02 0.504E+01 -.513E+00 -.407E+01 -.129E-04 -.258E-04 -.195E-05
0.411E+02 -.843E+02 0.338E+02 -.467E+02 0.856E+02 -.381E+02 0.561E+01 -.133E+01 0.429E+01 0.186E-04 -.339E-04 0.139E-04
0.375E+02 -.864E+02 -.265E+02 -.424E+02 0.868E+02 0.312E+02 0.485E+01 -.385E+00 -.475E+01 0.609E-05 -.271E-04 0.779E-05
-.588E+02 0.502E+02 -.104E+02 0.644E+02 -.540E+02 0.118E+02 -.552E+01 0.378E+01 -.133E+01 -.154E-03 0.136E-03 -.276E-04
0.611E+02 -.995E+02 -.353E+02 -.676E+02 0.985E+02 0.416E+02 0.567E+01 0.962E+00 -.546E+01 -.384E-05 -.125E-05 -.257E-04
0.342E+02 -.779E+02 0.683E+02 -.360E+02 0.757E+02 -.733E+02 0.218E+01 0.279E+01 0.564E+01 -.832E-05 0.257E-05 -.538E-04
-.866E+01 0.177E+03 0.342E+02 0.936E+01 -.184E+03 -.378E+02 -.689E+00 0.751E+01 0.352E+01 0.132E-04 -.171E-03 -.460E-04
0.716E+02 0.120E+03 0.298E+02 -.790E+02 -.122E+03 -.322E+02 0.743E+01 0.212E+01 0.244E+01 0.306E-04 -.306E-04 -.121E-04
0.530E+02 0.111E+03 0.435E+01 -.604E+02 -.112E+03 -.568E+01 0.742E+01 0.114E+01 0.133E+01 -.907E-04 -.149E-04 0.887E-05
0.352E+02 0.109E+03 0.516E+02 -.401E+02 -.110E+03 -.575E+02 0.491E+01 0.941E+00 0.594E+01 0.337E-04 -.405E-04 0.237E-04
0.528E+02 0.107E+03 -.360E+02 -.586E+02 -.108E+03 0.409E+02 0.586E+01 0.895E+00 -.487E+01 -.706E-04 -.409E-04 0.442E-04
0.105E+01 0.922E+02 0.597E+02 0.980E+00 -.921E+02 -.668E+02 -.203E+01 -.152E+00 0.702E+01 0.180E-04 -.218E-04 0.113E-03
-.584E+01 -.155E+03 0.156E+02 0.709E+01 0.160E+03 -.165E+02 -.108E+01 -.652E+01 0.807E+00 -.514E-05 -.107E-04 -.404E-04
0.236E+02 -.520E+03 0.530E+02 -.499E+01 0.510E+03 -.478E+02 -.181E+02 0.945E+01 -.694E+01 0.460E-04 -.129E-03 -.191E-03
-----------------------------------------------------------------------------------------------
0.134E+03 -.110E+02 0.401E+02 0.737E-13 -.131E-11 0.000E+00 -.134E+03 0.110E+02 -.401E+02 0.123E-03 0.317E-02 -.400E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.04275 11.69234 0.83464 -0.033232 -0.030703 0.118696
7.61090 13.74047 4.66998 0.057675 0.064168 0.040093
2.00680 11.70183 2.09417 -0.041598 0.011294 0.011242
1.88914 13.72450 3.33046 -0.364885 -0.091690 -0.134811
7.62217 5.97830 4.68102 -0.256033 -0.176442 1.023151
1.87484 5.97830 3.43490 0.284917 -0.624693 -1.138003
7.62217 7.82502 0.67793 -0.031371 -0.202484 -0.701641
1.87484 7.82502 2.01937 -0.186374 0.568296 0.022812
7.62217 9.76257 4.72686 0.058060 -0.011563 0.199649
1.87484 9.76257 3.38906 0.157971 -0.159606 -0.088835
7.64317 11.75909 6.01306 0.003020 0.007754 -0.016618
0.01994 13.65952 10.33240 0.036911 -0.065196 0.065397
1.87853 11.75737 7.46069 0.045399 0.093954 -0.072448
1.79306 13.73423 8.83288 0.065160 -0.215866 0.149916
1.87484 5.97830 8.85353 -0.477821 0.462643 0.119743
7.62217 7.82502 6.09656 0.007715 0.356495 -0.335833
1.87484 7.82502 7.43800 0.122696 -0.022738 -0.214998
7.62217 9.76257 10.14549 0.352293 -0.101738 0.804550
1.87484 9.76257 8.80769 0.119034 0.162365 -0.408219
3.84899 11.78388 0.59141 -0.000336 0.077054 0.057480
3.72825 14.04846 4.70896 -0.029568 -0.064073 -0.017999
5.66047 11.73241 2.13654 0.061841 -0.017865 0.024924
5.64333 13.76138 3.37844 0.357652 -0.166020 -0.070955
3.79062 5.97830 4.68102 -0.029957 0.567394 1.649149
5.70639 5.97830 3.43490 -0.103303 -0.527860 -1.271386
3.79062 7.82502 0.67793 -0.038292 0.551019 -0.312275
5.70639 7.82502 2.01937 0.153854 0.532815 -0.027836
3.79062 9.76257 4.72686 -0.065916 0.189662 0.581863
5.70639 9.76257 3.38906 -0.171344 -0.058319 -0.030092
3.77142 11.92567 6.01120 -0.018701 -0.309456 0.014627
3.66487 13.93003 10.23949 -0.055045 -0.060101 -0.120606
5.71593 11.74080 7.34487 -0.022248 0.090462 -0.041714
5.69314 13.39719 9.11847 -0.021306 -0.059842 0.055012
3.79062 5.97830 10.09965 -0.010469 -0.940156 1.389313
5.70639 5.97830 8.85353 0.739829 0.507428 -0.495556
5.70639 7.82502 7.43800 -0.155983 0.000049 0.079957
3.79062 9.76257 10.14549 -0.454286 -0.158290 0.611759
5.70639 9.76257 8.80769 -0.302075 -0.179171 -1.292076
1.07619 16.55325 8.76471 -0.145117 -0.127702 0.047038
3.58306 17.29558 5.12310 -0.389307 -0.393584 0.006035
1.47375 15.10912 7.91285 0.025577 0.001561 -0.000994
3.56096 15.65029 5.31174 0.075457 0.477682 0.249890
7.57101 15.12222 5.59945 -0.120817 -0.064421 -0.132245
1.90393 15.05279 2.28048 -0.010237 0.074602 -0.073930
0.04349 15.03370 0.48038 0.041178 0.031931 -0.009351
5.77964 14.96870 2.19693 -0.060017 0.098239 -0.052022
3.75256 15.27503 0.40466 -0.019113 -0.031391 0.028459
5.36370 11.95181 10.07242 -0.022328 0.013857 0.001751
7.49915 4.61489 5.73387 -0.008632 0.142610 0.052753
1.82832 4.60840 2.38558 0.019237 0.013375 0.013686
1.33383 4.45769 8.57299 -0.022779 -0.002736 -0.005739
5.92494 4.59126 2.47836 -0.011024 0.000495 -0.012906
3.86551 4.64188 0.31361 -0.012532 -0.001155 0.013204
6.22300 4.54720 8.15750 0.008529 0.001020 -0.012846
4.12364 17.47660 3.11301 -0.237768 0.228413 0.317787
6.57857 16.50737 8.43073 0.174886 0.103522 0.036095
4.98425 18.34226 6.15362 0.141641 0.060677 -0.151650
2.00145 17.73828 6.98306 0.304507 0.032341 -0.475214
0.49777 15.14671 6.38703 0.077902 -0.018904 0.140737
1.13415 15.11116 1.61879 0.047895 -0.059469 0.055769
6.90794 15.08108 1.11075 0.037273 0.008114 0.005266
4.98249 15.12801 1.60930 0.005071 0.023471 -0.020517
3.01838 15.29914 1.10125 0.013285 0.027085 0.021269
6.17818 11.40128 10.26048 0.037001 0.005045 0.021105
1.20130 19.00707 5.15495 -0.851815 -0.074447 0.861127
1.56579 18.69320 3.58587 0.392796 0.632595 0.678818
7.57948 3.74897 5.30287 0.011869 -0.131094 -0.061877
0.92206 4.37140 2.10229 -0.021670 -0.007741 -0.014021
0.36609 4.34197 8.39415 0.013130 -0.005151 0.001512
5.28575 4.49445 1.72943 0.012208 -0.003704 0.006083
3.09524 4.55275 0.93217 0.012221 -0.002106 -0.001770
6.50290 4.59727 7.19696 0.001326 -0.004566 0.007843
2.08497 20.14018 4.34196 0.167968 -0.983871 -0.017911
1.92872 19.11231 4.47958 0.558314 -0.063575 -1.750667
-----------------------------------------------------------------------------------
total drift: -0.034095 0.047326 0.016112
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -389.4595067231 eV
energy without entropy= -389.4408896365 energy(sigma->0) = -389.45330103
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 10.9 %
volume of typ 2: 1.1 %
volume of typ 3: 0.8 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.735 0.914 0.058 1.707
2 0.708 0.924 0.160 1.792
3 0.735 0.938 0.060 1.732
4 0.711 0.927 0.149 1.787
5 0.716 0.948 0.141 1.805
6 0.714 0.932 0.148 1.794
7 0.754 0.848 0.046 1.647
8 0.729 0.935 0.064 1.728
9 0.723 0.927 0.062 1.712
10 0.727 0.928 0.066 1.720
11 0.724 0.925 0.056 1.706
12 0.718 0.929 0.151 1.798
13 0.723 0.901 0.054 1.678
14 0.709 0.925 0.154 1.788
15 0.749 0.856 0.155 1.760
16 0.728 0.931 0.064 1.723
17 0.774 0.825 0.047 1.647
18 0.731 0.909 0.064 1.704
19 0.725 0.915 0.061 1.701
20 0.715 0.868 0.097 1.680
21 0.707 0.874 0.136 1.718
22 0.733 0.916 0.057 1.706
23 0.710 0.915 0.146 1.771
24 0.813 0.789 0.033 1.635
25 0.714 0.940 0.159 1.813
26 0.726 0.947 0.060 1.734
27 0.729 0.937 0.063 1.729
28 0.765 0.813 0.043 1.621
29 0.726 0.929 0.065 1.721
30 0.730 0.866 0.051 1.647
31 0.723 0.895 0.149 1.767
32 0.736 0.890 0.057 1.682
33 0.742 0.878 0.111 1.731
34 0.713 0.936 0.156 1.805
35 0.751 0.846 0.139 1.736
36 0.771 0.833 0.047 1.650
37 0.735 0.921 0.063 1.718
38 0.733 0.903 0.067 1.703
39 0.857 0.638 0.139 1.634
40 0.642 0.768 0.253 1.663
41 1.257 2.910 0.007 4.174
42 1.240 2.925 0.005 4.169
43 1.249 2.933 0.010 4.192
44 1.247 2.934 0.009 4.190
45 1.249 2.932 0.009 4.191
46 1.245 2.943 0.009 4.197
47 1.250 2.926 0.009 4.185
48 1.271 2.934 0.012 4.218
49 1.245 2.931 0.010 4.186
50 1.249 2.917 0.010 4.176
51 1.251 2.929 0.010 4.190
52 1.249 2.917 0.010 4.176
53 1.247 2.922 0.010 4.179
54 1.250 2.923 0.010 4.183
55 1.332 2.829 0.016 4.177
56 1.334 2.820 0.013 4.166
57 1.333 2.833 0.019 4.185
58 1.339 2.807 0.015 4.161
59 0.146 0.006 0.000 0.153
60 0.136 0.006 0.000 0.142
61 0.135 0.006 0.000 0.141
62 0.140 0.006 0.000 0.146
63 0.137 0.006 0.000 0.143
64 0.147 0.006 0.000 0.154
65 0.167 0.004 0.000 0.172
66 0.153 0.003 0.000 0.157
67 0.154 0.006 0.000 0.160
68 0.151 0.006 0.000 0.157
69 0.143 0.006 0.000 0.149
70 0.145 0.006 0.000 0.151
71 0.144 0.006 0.000 0.150
72 0.139 0.006 0.000 0.145
73 0.154 0.003 0.000 0.157
74 0.982 2.193 0.019 3.194
--------------------------------------------------
tot 55.31 90.18 4.07 149.56
magnetization (x)
# of ion s p d tot
------------------------------------------
1 0.000 0.000 0.000 0.000
2 0.000 0.000 0.000 0.000
3 0.000 0.000 0.000 0.000
4 0.000 -0.000 0.000 -0.000
5 0.000 0.000 0.000 0.000
6 0.000 -0.000 -0.000 -0.000
7 0.000 0.000 -0.000 0.000
8 -0.000 -0.000 0.000 -0.000
9 -0.000 0.000 0.000 0.000
10 0.000 0.000 0.000 0.000
11 0.000 0.000 0.000 0.000
12 0.000 0.000 0.000 0.000
13 0.000 0.000 0.000 0.000
14 0.000 0.000 0.000 0.000
15 -0.000 -0.000 0.000 -0.000
16 0.000 -0.000 0.000 0.000
17 0.000 0.000 0.000 0.000
18 0.000 0.000 0.000 0.000
19 0.000 0.000 0.000 0.000
20 0.000 0.000 0.000 0.000
21 0.000 0.000 0.000 0.000
22 0.000 0.000 0.000 0.000
23 0.000 -0.000 0.000 -0.000
24 -0.000 -0.000 0.000 -0.000
25 -0.000 -0.000 -0.000 -0.000
26 0.000 0.000 -0.000 0.000
27 -0.000 -0.000 0.000 -0.000
28 0.000 0.000 0.000 0.000
29 0.000 0.000 0.000 0.000
30 0.000 0.000 0.000 0.000
31 0.000 0.000 0.000 0.000
32 0.000 0.000 0.000 0.000
33 0.000 0.000 0.000 0.000
34 -0.000 -0.000 -0.000 -0.000
35 -0.000 -0.000 0.000 -0.000
36 0.000 0.000 -0.000 0.000
37 -0.000 -0.000 0.000 -0.000
38 0.000 0.000 0.000 0.000
39 0.000 -0.000 -0.000 -0.000
40 0.000 0.000 -0.000 0.000
41 0.000 0.000 -0.000 0.000
42 0.000 0.000 0.000 0.000
43 0.000 0.000 -0.000 0.000
44 0.000 0.000 -0.000 0.000
45 0.000 0.000 0.000 0.000
46 0.000 0.000 -0.000 0.000
47 0.000 0.000 -0.000 0.000
48 0.000 0.000 0.000 0.000
49 -0.000 -0.000 0.000 -0.000
50 0.000 -0.000 0.000 -0.000
51 -0.000 -0.000 -0.000 -0.000
52 0.000 -0.000 0.000 -0.000
53 0.000 0.000 0.000 0.000
54 -0.000 -0.000 -0.000 -0.000
55 0.000 0.000 0.000 0.000
56 0.000 0.000 0.000 0.000
57 0.000 -0.000 -0.000 -0.000
58 0.000 0.000 0.000 0.000
59 -0.000 0.000 0.000 -0.000
60 -0.000 0.000 0.000 -0.000
61 -0.000 0.000 0.000 -0.000
62 -0.000 0.000 0.000 -0.000
63 -0.000 0.000 0.000 -0.000
64 0.000 0.000 0.000 0.000
65 -0.000 -0.000 0.000 -0.000
66 -0.000 0.000 0.000 -0.000
67 0.000 -0.000 -0.000 0.000
68 0.000 0.000 -0.000 0.000
69 -0.000 -0.000 -0.000 -0.000
70 0.000 -0.000 -0.000 0.000
71 -0.000 0.000 0.000 -0.000
72 -0.000 -0.000 -0.000 -0.000
73 0.000 -0.000 -0.000 0.000
74 -0.000 -0.000 0.000 -0.000
--------------------------------------------------
tot 0.00 0.00 0.00 0.00
total amount of memory used by VASP MPI-rank0 1280631. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 8305. kBytes
fftplans : 75476. kBytes
grid : 251919. kBytes
one-center: 454. kBytes
wavefun : 914477. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 1770.255
User time (sec): 1766.083
System time (sec): 4.172
Elapsed time (sec): 1770.212
Maximum memory used (kb): 2253784.
Average memory used (kb): N/A
Minor page faults: 248372
Major page faults: 0
Voluntary context switches: 18063