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 22:09:50
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 0.002 0.460 0.077- 3 2.34 12 2.39 22 2.40 18 2.46
2 0.990 0.541 0.432- 43 1.66 23 2.35 4 2.35 11 2.39
3 0.257 0.461 0.195- 10 2.32 1 2.34 4 2.37 20 2.38
4 0.243 0.540 0.310- 44 1.68 2 2.35 21 2.36 3 2.37
5 0.988 0.235 0.431- 49 1.73 25 2.29 6 2.29 16 2.33
6 0.238 0.235 0.316- 50 1.72 24 2.29 5 2.29 8 2.33
7 0.988 0.308 0.062- 8 2.34 27 2.34 18 2.37
8 0.238 0.308 0.186- 6 2.33 7 2.34 26 2.34 10 2.37
9 0.988 0.384 0.435- 10 2.34 29 2.34 11 2.36 16 2.37
10 0.238 0.384 0.312- 3 2.32 9 2.34 28 2.34 8 2.37
11 0.993 0.463 0.553- 32 2.34 9 2.36 13 2.38 2 2.39
12 0.998 0.537 0.953- 45 1.70 14 2.32 33 2.36 1 2.39
13 0.240 0.463 0.687- 30 2.38 11 2.38 19 2.41 14 2.42
14 0.229 0.541 0.814- 41 1.70 12 2.32 31 2.35 13 2.42
15 0.238 0.235 0.816- 51 1.64 34 2.29 17 2.33
16 0.988 0.308 0.562- 5 2.33 17 2.34 36 2.34 9 2.37
17 0.238 0.308 0.686- 15 2.33 16 2.34 19 2.37
18 0.988 0.384 0.935- 19 2.34 38 2.34 7 2.37 1 2.46
19 0.238 0.384 0.812- 18 2.34 37 2.34 17 2.37 13 2.41
20 0.496 0.464 0.056- 48 2.06 3 2.38 22 2.38 37 2.40 31 2.47
21 0.494 0.545 0.437- 42 1.70 23 2.34 4 2.36 30 2.39
22 0.737 0.461 0.195- 29 2.34 23 2.35 20 2.38 1 2.40
23 0.739 0.540 0.309- 46 1.70 21 2.34 2 2.35 22 2.35
24 0.488 0.235 0.431- 6 2.29 25 2.29
25 0.738 0.235 0.316- 52 1.70 24 2.29 5 2.29 27 2.33
26 0.488 0.308 0.062- 34 2.33 27 2.34 8 2.34 37 2.37
27 0.738 0.308 0.186- 25 2.33 7 2.34 26 2.34 29 2.37
28 0.488 0.384 0.435- 10 2.34 29 2.34 30 2.43
29 0.738 0.384 0.312- 22 2.34 9 2.34 28 2.34 27 2.37
30 0.488 0.465 0.555- 32 2.35 13 2.38 21 2.39 28 2.43
31 0.474 0.548 0.944- 47 1.68 14 2.35 33 2.38 20 2.47
32 0.742 0.461 0.677- 11 2.34 30 2.35 33 2.41 38 2.45
33 0.738 0.526 0.840- 48 1.75 12 2.36 31 2.38 32 2.41
34 0.488 0.235 0.931- 53 1.70 35 2.29 15 2.29 26 2.33
35 0.738 0.235 0.816- 54 1.67 34 2.29 36 2.33
36 0.738 0.308 0.686- 35 2.33 16 2.34 38 2.37
37 0.488 0.384 0.935- 19 2.34 38 2.34 26 2.37 20 2.40
38 0.738 0.384 0.812- 18 2.34 37 2.34 36 2.37 32 2.45
39 0.167 0.654 0.820- 41 1.73 56 2.11
40 0.498 0.664 0.500- 42 1.62 57 2.01 55 2.03 58 2.07
41 0.179 0.597 0.734- 14 1.70 39 1.73
42 0.511 0.601 0.524- 40 1.62 21 1.70
43 0.973 0.594 0.524- 59 0.99 2 1.66
44 0.247 0.587 0.200- 60 1.01 4 1.68
45 0.998 0.593 0.039- 61 1.01 12 1.70
46 0.749 0.591 0.206- 62 1.00 23 1.70
47 0.490 0.601 0.037- 63 1.01 31 1.68
48 0.697 0.470 0.930- 64 1.00 33 1.75 20 2.06
49 0.973 0.181 0.529- 67 0.97 5 1.73
50 0.233 0.181 0.219- 68 0.98 6 1.72
51 0.167 0.175 0.790- 69 0.99 15 1.64
52 0.766 0.180 0.228- 70 0.99 25 1.70
53 0.498 0.182 0.029- 71 0.99 34 1.70
54 0.806 0.178 0.752- 72 1.00 35 1.67
55 0.351 0.675 0.347- 40 2.03
56 0.930 0.685 0.751- 39 2.11
57 0.726 0.701 0.476- 40 2.01
58 0.389 0.702 0.650- 40 2.07
59 0.054 0.597 0.595- 43 0.99
60 0.142 0.593 0.145- 44 1.01
61 0.898 0.596 0.099- 45 1.01
62 0.648 0.596 0.149- 46 1.00
63 0.394 0.602 0.101- 47 1.01
64 0.803 0.449 0.946- 48 1.00
65 0.208 0.781 0.479- 74 1.03
66 0.275 0.769 0.337- 74 1.03
67 0.983 0.147 0.490- 49 0.97
68 0.115 0.170 0.194- 50 0.98
69 0.041 0.170 0.774- 51 0.99
70 0.684 0.176 0.159- 52 0.99
71 0.398 0.178 0.086- 53 0.99
72 0.843 0.180 0.663- 54 1.00
73 0.264 0.830 0.390- 74 1.01
74 0.297 0.792 0.413- 73 1.01 65 1.03 66 1.03
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)
0.001652370 0.459819930 0.077099050
0.989997220 0.541478400 0.432416490
0.256553980 0.460731290 0.195420580
0.243273630 0.540205560 0.310080220
0.987536030 0.234637560 0.431198440
0.237536030 0.234637560 0.316213040
0.987536030 0.307554920 0.061815580
0.237536030 0.307554920 0.185595900
0.987536030 0.384059050 0.435428030
0.237536030 0.384059050 0.311983450
0.993189180 0.462557050 0.553351380
0.998234620 0.537452490 0.952514230
0.240345700 0.462645920 0.686678710
0.229324490 0.541064140 0.813972340
0.237536030 0.234637560 0.816213040
0.987536030 0.307554920 0.561815580
0.237536030 0.307554920 0.685595900
0.987536030 0.384059050 0.935428030
0.237536030 0.384059050 0.811983450
0.496315100 0.463688280 0.055788090
0.493508670 0.545177290 0.436603560
0.736806750 0.461482260 0.194919900
0.738773720 0.540409360 0.308653470
0.487536030 0.234637560 0.431198440
0.737536030 0.234637560 0.316213040
0.487536030 0.307554920 0.061815580
0.737536030 0.307554920 0.185595900
0.487536030 0.384059050 0.435428030
0.737536030 0.384059050 0.311983450
0.488458730 0.465338230 0.554894740
0.474059090 0.548285570 0.943971300
0.742291020 0.461327130 0.676553200
0.737560530 0.526255700 0.839537880
0.487536030 0.234637560 0.931198440
0.737536030 0.234637560 0.816213040
0.737536030 0.307554920 0.685595900
0.487536030 0.384059050 0.935428030
0.737536030 0.384059050 0.811983450
0.166718690 0.653987320 0.819710820
0.497632270 0.663595020 0.499952810
0.179067950 0.596840110 0.733525660
0.511045270 0.600687360 0.524258000
0.973111730 0.593714760 0.523968830
0.247083430 0.587177430 0.200099570
0.998215240 0.593353940 0.038647680
0.749169350 0.590950190 0.206360010
0.490239230 0.601222750 0.036726910
0.696673360 0.470463800 0.930089180
0.972527410 0.180960460 0.528665400
0.233071050 0.180615890 0.219438320
0.167287890 0.174649500 0.790361840
0.766458900 0.180010920 0.227946380
0.498425250 0.182108230 0.028601620
0.806121770 0.178347860 0.752032170
0.350706050 0.674878820 0.346781480
0.929867420 0.684936980 0.750810700
0.726366230 0.701455520 0.476159100
0.388525480 0.702499990 0.649711560
0.053610900 0.596757600 0.595089590
0.142269200 0.593041630 0.145323080
0.897875180 0.595851880 0.099206690
0.647667390 0.596356150 0.149019040
0.393579260 0.601728340 0.100719840
0.803160610 0.448577470 0.946220530
0.207685160 0.780813260 0.478622320
0.274978840 0.768569110 0.336976500
0.983377920 0.146578150 0.489630260
0.115422340 0.170448900 0.193580850
0.041124410 0.169705200 0.774128150
0.683507940 0.175911250 0.158655680
0.398249120 0.178305260 0.085891830
0.843333820 0.180266510 0.663477730
0.264473170 0.829854550 0.390330720
0.296658140 0.792252620 0.412881640
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)
0.00165237 0.45981993 0.07709905
0.98999722 0.54147840 0.43241649
0.25655398 0.46073129 0.19542058
0.24327363 0.54020556 0.31008022
0.98753603 0.23463756 0.43119844
0.23753603 0.23463756 0.31621304
0.98753603 0.30755492 0.06181558
0.23753603 0.30755492 0.18559590
0.98753603 0.38405905 0.43542803
0.23753603 0.38405905 0.31198345
0.99318918 0.46255705 0.55335138
0.99823462 0.53745249 0.95251423
0.24034570 0.46264592 0.68667871
0.22932449 0.54106414 0.81397234
0.23753603 0.23463756 0.81621304
0.98753603 0.30755492 0.56181558
0.23753603 0.30755492 0.68559590
0.98753603 0.38405905 0.93542803
0.23753603 0.38405905 0.81198345
0.49631510 0.46368828 0.05578809
0.49350867 0.54517729 0.43660356
0.73680675 0.46148226 0.19491990
0.73877372 0.54040936 0.30865347
0.48753603 0.23463756 0.43119844
0.73753603 0.23463756 0.31621304
0.48753603 0.30755492 0.06181558
0.73753603 0.30755492 0.18559590
0.48753603 0.38405905 0.43542803
0.73753603 0.38405905 0.31198345
0.48845873 0.46533823 0.55489474
0.47405909 0.54828557 0.94397130
0.74229102 0.46132713 0.67655320
0.73756053 0.52625570 0.83953788
0.48753603 0.23463756 0.93119844
0.73753603 0.23463756 0.81621304
0.73753603 0.30755492 0.68559590
0.48753603 0.38405905 0.93542803
0.73753603 0.38405905 0.81198345
0.16671869 0.65398732 0.81971082
0.49763227 0.66359502 0.49995281
0.17906795 0.59684011 0.73352566
0.51104527 0.60068736 0.52425800
0.97311173 0.59371476 0.52396883
0.24708343 0.58717743 0.20009957
0.99821524 0.59335394 0.03864768
0.74916935 0.59095019 0.20636001
0.49023923 0.60122275 0.03672691
0.69667336 0.47046380 0.93008918
0.97252741 0.18096046 0.52866540
0.23307105 0.18061589 0.21943832
0.16728789 0.17464950 0.79036184
0.76645890 0.18001092 0.22794638
0.49842525 0.18210823 0.02860162
0.80612177 0.17834786 0.75203217
0.35070605 0.67487882 0.34678148
0.92986742 0.68493698 0.75081070
0.72636623 0.70145552 0.47615910
0.38852548 0.70249999 0.64971156
0.05361090 0.59675760 0.59508959
0.14226920 0.59304163 0.14532308
0.89787518 0.59585188 0.09920669
0.64766739 0.59635615 0.14901904
0.39357926 0.60172834 0.10071984
0.80316061 0.44857747 0.94622053
0.20768516 0.78081326 0.47862232
0.27497884 0.76856911 0.33697650
0.98337792 0.14657815 0.48963026
0.11542234 0.17044890 0.19358085
0.04112441 0.16970520 0.77412815
0.68350794 0.17591125 0.15865568
0.39824912 0.17830526 0.08589183
0.84333382 0.18026651 0.66347773
0.26447317 0.82985455 0.39033072
0.29665814 0.79225262 0.41288164
position of ions in cartesian coordinates (Angst):
0.01266228 11.64549151 0.83554245
7.58644770 13.71359025 4.68620993
1.96599880 11.66857280 2.11782363
1.86423015 13.68135405 3.36041996
7.56758735 5.94247777 4.67300961
1.82026235 5.94247777 3.42688293
7.56758735 7.78919741 0.66991151
1.82026235 7.78919741 2.01135102
7.56758735 9.72675631 4.71884677
1.82026235 9.72675631 3.38104576
7.61090801 11.71481236 5.99681278
7.64957172 13.61162925 10.32264436
1.84179313 11.71706310 7.44171572
1.75733650 13.70309862 8.82122988
1.82026235 5.94247777 8.84551293
7.56758735 7.78919741 6.08854151
1.82026235 7.78919741 7.42998102
7.56758735 9.72675631 10.13747677
1.82026235 9.72675631 8.79967576
3.80331224 11.74346212 0.60459004
3.78180629 13.80726908 4.73158630
5.64622381 11.68759201 2.11239764
5.66129689 13.68651553 3.34495790
3.73603735 5.94247777 4.67300961
5.65181235 5.94247777 3.42688293
3.73603735 7.78919741 0.66991151
5.65181235 7.78919741 2.01135102
3.73603735 9.72675631 4.71884677
5.65181235 9.72675631 3.38104576
3.74310809 11.78524908 6.01353857
3.63276221 13.88599000 10.23006241
5.68825032 11.68366316 7.33198293
5.65200010 13.32805711 9.09829029
3.73603735 5.94247777 10.09163961
5.65181235 5.94247777 8.84551293
5.65181235 7.78919741 7.42998102
3.73603735 9.72675631 10.13747677
5.65181235 9.72675631 8.79967576
1.27758199 16.56301366 8.88341928
3.81340585 16.80634020 5.41811859
1.37221561 15.11569199 7.94940829
3.91619101 15.21312822 5.68152025
7.45705250 15.03653875 5.67838644
1.89342503 14.87097303 2.16853107
7.64942321 15.02740056 0.41883496
5.74095965 14.96652270 2.23637708
3.75675224 15.22668761 0.39801907
5.33867763 11.91506029 10.07961827
7.45257480 4.58304080 5.72928439
1.78604676 4.57431415 2.37811013
1.28194383 4.42320817 8.56535675
5.87345120 4.55899256 2.47031419
3.81948253 4.61210945 0.30996319
6.17739174 4.51687357 8.14996815
2.68749553 17.09211597 3.75816106
7.12566703 17.34685094 8.13673077
5.56621706 17.76520279 5.16025997
2.97730961 17.79165525 7.04109310
0.41082569 15.11360233 6.44914061
1.09022311 15.01949093 1.57490400
6.88050729 15.09066388 1.07512869
4.96313998 15.10343513 1.61495808
3.01603723 15.23949228 1.09152709
6.15470007 11.36076272 10.25443790
1.59151215 19.77503279 5.18695452
2.10719035 19.46493499 3.65190194
7.53572334 3.71226754 5.30625043
0.88449293 4.31682293 2.09788600
0.31514047 4.29798784 8.38942803
5.23778970 4.45516350 1.71939285
3.05182283 4.51579468 0.93083209
6.46255140 4.56546569 7.19028066
2.02668435 21.01706230 4.23011550
2.27332099 20.06474830 4.47450568
--------------------------------------------------------------------------------------------------------
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 1280629. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 8303. 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 2355
Maximum index for augmentation-charges 4212 (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 : 3064
total energy-change (2. order) : 0.1752320E+04 (-0.9889478E+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 = 21691.22745206
-Hartree energ DENC = -32766.56912472
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 152.10244575
PAW double counting = 9914.68938548 -9237.91854507
entropy T*S EENTRO = -0.00852590
eigenvalues EBANDS = -382.60841400
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1752.31972625 eV
energy without entropy = 1752.32825215 energy(sigma->0) = 1752.32256822
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3880
total energy-change (2. order) :-0.1868856E+04 (-0.1795824E+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 = 21691.22745206
-Hartree energ DENC = -32766.56912472
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 152.10244575
PAW double counting = 9914.68938548 -9237.91854507
entropy T*S EENTRO = -0.01143084
eigenvalues EBANDS = -2251.46180185
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -116.53656655 eV
energy without entropy = -116.52513570 energy(sigma->0) = -116.53275626
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3408
total energy-change (2. order) :-0.2882053E+03 (-0.2843351E+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 = 21691.22745206
-Hartree energ DENC = -32766.56912472
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 152.10244575
PAW double counting = 9914.68938548 -9237.91854507
entropy T*S EENTRO = -0.03440072
eigenvalues EBANDS = -2539.64414393
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.74187850 eV
energy without entropy = -404.70747778 energy(sigma->0) = -404.73041159
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3616
total energy-change (2. order) :-0.1315487E+02 (-0.1309492E+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 = 21691.22745206
-Hartree energ DENC = -32766.56912472
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 152.10244575
PAW double counting = 9914.68938548 -9237.91854507
entropy T*S EENTRO = -0.03270745
eigenvalues EBANDS = -2552.80070640
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.89674770 eV
energy without entropy = -417.86404025 energy(sigma->0) = -417.88584521
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3776
total energy-change (2. order) :-0.4613682E+00 (-0.4610880E+00)
number of electron 291.9999843 magnetization 0.1373414
augmentation part -1.4509833 magnetization 0.0829709
Broyden mixing:
rms(total) = 0.39912E+01 rms(broyden)= 0.39887E+01
rms(prec ) = 0.41441E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 21691.22745206
-Hartree energ DENC = -32766.56912472
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 152.10244575
PAW double counting = 9914.68938548 -9237.91854507
entropy T*S EENTRO = -0.03265467
eigenvalues EBANDS = -2553.26212734
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -418.35811586 eV
energy without entropy = -418.32546119 energy(sigma->0) = -418.34723097
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3728
total energy-change (2. order) : 0.2713516E+02 (-0.1129124E+02)
number of electron 291.9999871 magnetization 0.1293830
augmentation part -3.0431668 magnetization 0.0698197
Broyden mixing:
rms(total) = 0.23849E+01 rms(broyden)= 0.23842E+01
rms(prec ) = 0.24113E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0603
1.0603
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 21691.22745206
-Hartree energ DENC = -33121.48467480
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 174.51684426
PAW double counting = 16060.16926327 -15389.94430502
entropy T*S EENTRO = -0.01944275
eigenvalues EBANDS = -2187.09314433
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.22295465 eV
energy without entropy = -391.20351191 energy(sigma->0) = -391.21647374
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3200
total energy-change (2. order) :-0.1190582E+00 (-0.1702556E+01)
number of electron 291.9999878 magnetization 0.1210113
augmentation part -3.6123331 magnetization 0.0610355
Broyden mixing:
rms(total) = 0.11029E+01 rms(broyden)= 0.11027E+01
rms(prec ) = 0.11271E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1762
1.1762 1.1762
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 21691.22745206
-Hartree energ DENC = -33189.35366113
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 179.57775445
PAW double counting = 23189.37780505 -22520.05349580
entropy T*S EENTRO = -0.02586202
eigenvalues EBANDS = -2123.49705813
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.34201287 eV
energy without entropy = -391.31615084 energy(sigma->0) = -391.33339219
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3952
total energy-change (2. order) : 0.6122282E+00 (-0.2458743E+00)
number of electron 291.9999875 magnetization 0.1108492
augmentation part -3.3928290 magnetization 0.0428325
Broyden mixing:
rms(total) = 0.52103E+00 rms(broyden)= 0.52098E+00
rms(prec ) = 0.53398E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4551
2.3171 1.0242 1.0242
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 21691.22745206
-Hartree energ DENC = -33211.40365655
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 181.13315802
PAW double counting = 26028.23242718 -25359.05079944
entropy T*S EENTRO = -0.02472309
eigenvalues EBANDS = -2102.24869552
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.72978469 eV
energy without entropy = -390.70506160 energy(sigma->0) = -390.72154366
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3424
total energy-change (2. order) : 0.7813198E-01 (-0.1060561E+00)
number of electron 291.9999874 magnetization 0.1047909
augmentation part -3.3216007 magnetization 0.0675610
Broyden mixing:
rms(total) = 0.15819E+00 rms(broyden)= 0.15816E+00
rms(prec ) = 0.18931E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3352
2.5059 1.0365 1.0365 0.7617
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 21691.22745206
-Hartree energ DENC = -33264.60566879
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 184.91946105
PAW double counting = 28440.13636238 -27771.56394302
entropy T*S EENTRO = -0.03055743
eigenvalues EBANDS = -2052.13981161
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.65165270 eV
energy without entropy = -390.62109527 energy(sigma->0) = -390.64146689
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3520
total energy-change (2. order) : 0.1915337E-01 (-0.8478159E-01)
number of electron 291.9999874 magnetization 0.1013766
augmentation part -3.3511558 magnetization 0.0317577
Broyden mixing:
rms(total) = 0.10091E+00 rms(broyden)= 0.10088E+00
rms(prec ) = 0.12437E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2185
2.5339 1.0502 1.0502 0.9652 0.4930
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 21691.22745206
-Hartree energ DENC = -33283.44487726
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.56598436
PAW double counting = 28821.20730290 -28152.68446695
entropy T*S EENTRO = -0.02073889
eigenvalues EBANDS = -2033.88820821
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.63249933 eV
energy without entropy = -390.61176045 energy(sigma->0) = -390.62558637
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3424
total energy-change (2. order) : 0.2162148E-01 (-0.1493945E-01)
number of electron 291.9999875 magnetization 0.0958353
augmentation part -3.3643670 magnetization 0.0417879
Broyden mixing:
rms(total) = 0.53227E-01 rms(broyden)= 0.53214E-01
rms(prec ) = 0.58462E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2089
2.5633 1.2850 0.9790 0.9790 0.9931 0.4542
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 21691.22745206
-Hartree energ DENC = -33285.96527156
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.71773256
PAW double counting = 28857.60347633 -28189.03962653
entropy T*S EENTRO = -0.02788311
eigenvalues EBANDS = -2031.53181026
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.61087786 eV
energy without entropy = -390.58299475 energy(sigma->0) = -390.60158349
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3384
total energy-change (2. order) :-0.7097157E-03 (-0.3515592E-02)
number of electron 291.9999875 magnetization 0.0905438
augmentation part -3.3635364 magnetization 0.0444273
Broyden mixing:
rms(total) = 0.33350E-01 rms(broyden)= 0.33336E-01
rms(prec ) = 0.37344E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1947
2.5626 1.6993 0.9317 0.9317 0.8995 0.8995 0.4383
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 21691.22745206
-Hartree energ DENC = -33290.95966514
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.73185598
PAW double counting = 28814.67272725 -28146.03393499
entropy T*S EENTRO = -0.02869935
eigenvalues EBANDS = -2026.62637604
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.61158757 eV
energy without entropy = -390.58288822 energy(sigma->0) = -390.60202112
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3520
total energy-change (2. order) :-0.4525196E-03 (-0.7196076E-03)
number of electron 291.9999875 magnetization 0.0839766
augmentation part -3.3588560 magnetization 0.0443371
Broyden mixing:
rms(total) = 0.18539E-01 rms(broyden)= 0.18534E-01
rms(prec ) = 0.22496E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2175
2.5513 2.0909 0.9780 0.9780 1.0119 1.0119 0.6764 0.4417
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 21691.22745206
-Hartree energ DENC = -33294.92853195
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.77625910
PAW double counting = 28770.13255049 -28101.46061074
entropy T*S EENTRO = -0.02752280
eigenvalues EBANDS = -2022.73668891
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.61204009 eV
energy without entropy = -390.58451729 energy(sigma->0) = -390.60286582
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3640
total energy-change (2. order) :-0.1044621E-02 (-0.4745896E-03)
number of electron 291.9999875 magnetization 0.0771970
augmentation part -3.3579657 magnetization 0.0505290
Broyden mixing:
rms(total) = 0.11013E-01 rms(broyden)= 0.11005E-01
rms(prec ) = 0.14731E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2127
2.5088 2.5088 1.0030 1.0009 1.0009 0.8917 0.8917 0.4424 0.6660
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 21691.22745206
-Hartree energ DENC = -33299.06650164
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.82821203
PAW double counting = 28742.22557005 -28073.53320103
entropy T*S EENTRO = -0.02767656
eigenvalues EBANDS = -2018.67199228
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.61308471 eV
energy without entropy = -390.58540815 energy(sigma->0) = -390.60385919
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3832
total energy-change (2. order) :-0.9668445E-03 (-0.1361491E-03)
number of electron 291.9999875 magnetization 0.0693754
augmentation part -3.3562635 magnetization 0.0579014
Broyden mixing:
rms(total) = 0.74944E-02 rms(broyden)= 0.74928E-02
rms(prec ) = 0.10750E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2021
2.5541 2.5541 0.8577 0.8577 1.0171 1.0171 1.1128 0.9573 0.4429 0.6502
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 21691.22745206
-Hartree energ DENC = -33302.09845502
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.85097849
PAW double counting = 28717.95509383 -28049.24926625
entropy T*S EENTRO = -0.02732731
eigenvalues EBANDS = -2015.67758002
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.61405156 eV
energy without entropy = -390.58672425 energy(sigma->0) = -390.60494245
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3360
total energy-change (2. order) :-0.1058901E-02 (-0.1006746E-03)
number of electron 291.9999875 magnetization 0.0576102
augmentation part -3.3555004 magnetization 0.0659769
Broyden mixing:
rms(total) = 0.66243E-02 rms(broyden)= 0.66232E-02
rms(prec ) = 0.90448E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1351
2.5607 2.5607 0.8783 0.8783 1.0125 1.0125 1.1096 0.9472 0.6653 0.4435
0.4175
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 21691.22745206
-Hartree energ DENC = -33304.67058962
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.88412707
PAW double counting = 28717.53034548 -28048.82494840
entropy T*S EENTRO = -0.02687604
eigenvalues EBANDS = -2013.13967367
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.61511046 eV
energy without entropy = -390.58823442 energy(sigma->0) = -390.60615178
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3320
total energy-change (2. order) :-0.1464245E-02 (-0.1410284E-03)
number of electron 291.9999875 magnetization 0.0472053
augmentation part -3.3558770 magnetization 0.0881951
Broyden mixing:
rms(total) = 0.72142E-02 rms(broyden)= 0.72132E-02
rms(prec ) = 0.87129E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1197
2.5676 2.5676 0.7036 1.1675 1.0061 1.0061 0.8848 0.8848 0.8147 0.7857
0.4424 0.6051
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 21691.22745206
-Hartree energ DENC = -33307.22002318
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.90939448
PAW double counting = 28719.46412093 -28050.75959685
entropy T*S EENTRO = -0.02629095
eigenvalues EBANDS = -2010.61668387
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.61657470 eV
energy without entropy = -390.59028376 energy(sigma->0) = -390.60781105
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3448
total energy-change (2. order) :-0.1051329E-02 (-0.9235957E-04)
number of electron 291.9999875 magnetization 0.0475820
augmentation part -3.3559599 magnetization 0.1164495
Broyden mixing:
rms(total) = 0.77803E-02 rms(broyden)= 0.77798E-02
rms(prec ) = 0.87770E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3185
3.1231 2.5897 2.5897 1.1610 1.1610 1.0031 1.0031 0.8409 0.8409 0.8745
0.8745 0.4424 0.6366
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 21691.22745206
-Hartree energ DENC = -33308.73716089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.92181283
PAW double counting = 28720.49715395 -28051.79356210
entropy T*S EENTRO = -0.02550417
eigenvalues EBANDS = -2009.11287037
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.61762603 eV
energy without entropy = -390.59212186 energy(sigma->0) = -390.60912464
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3032
total energy-change (2. order) : 0.2050125E-04 (-0.3811720E-05)
number of electron 291.9999875 magnetization 0.0479306
augmentation part -3.3558106 magnetization 0.1158822
Broyden mixing:
rms(total) = 0.77455E-02 rms(broyden)= 0.77455E-02
rms(prec ) = 0.87514E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2443
3.3124 2.5956 2.5956 1.1818 1.1818 1.0122 1.0122 0.8509 0.8509 0.8635
0.8635 0.4424 0.6312 0.0266
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 21691.22745206
-Hartree energ DENC = -33308.71540803
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.92165917
PAW double counting = 28720.45094676 -28051.74734260
entropy T*S EENTRO = -0.02552991
eigenvalues EBANDS = -2009.13443564
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.61760553 eV
energy without entropy = -390.59207562 energy(sigma->0) = -390.60909556
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) : 0.1847890E-04 (-0.2333524E-06)
number of electron 291.9999875 magnetization 0.0496881
augmentation part -3.3558435 magnetization 0.1166164
Broyden mixing:
rms(total) = 0.77137E-02 rms(broyden)= 0.77136E-02
rms(prec ) = 0.87270E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1917
3.4334 2.5985 2.5985 1.1658 1.1658 1.0093 1.0093 0.8630 0.8630 0.8656
0.8656 0.4424 0.6331 0.1810 0.1810
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 21691.22745206
-Hartree energ DENC = -33308.73104028
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.92258652
PAW double counting = 28720.95248285 -28052.24903184
entropy T*S EENTRO = -0.02555556
eigenvalues EBANDS = -2009.11953346
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.61758705 eV
energy without entropy = -390.59203149 energy(sigma->0) = -390.60906853
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3016
total energy-change (2. order) : 0.6164084E-04 (-0.5872220E-05)
number of electron 291.9999875 magnetization 0.0604272
augmentation part -3.3561296 magnetization 0.1225230
Broyden mixing:
rms(total) = 0.78642E-02 rms(broyden)= 0.78641E-02
rms(prec ) = 0.88628E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3205
4.8565 2.8387 2.5347 1.2702 1.2702 0.9065 0.9065 0.9949 0.9949 0.8221
0.8221 0.7174 0.7174 0.6382 0.4424 0.3952
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 21691.22745206
-Hartree energ DENC = -33308.84064423
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.92703690
PAW double counting = 28723.55298256 -28054.85016562
entropy T*S EENTRO = -0.02565686
eigenvalues EBANDS = -2009.01358288
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.61752541 eV
energy without entropy = -390.59186855 energy(sigma->0) = -390.60897312
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3392
total energy-change (2. order) : 0.2683325E-03 (-0.1039659E-03)
number of electron 291.9999875 magnetization 0.0886679
augmentation part -3.3562441 magnetization 0.1204533
Broyden mixing:
rms(total) = 0.13226E-01 rms(broyden)= 0.13225E-01
rms(prec ) = 0.14013E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4312
6.0261 2.9713 2.4348 1.5910 1.5910 1.1681 1.1681 0.8980 0.8980 0.9642
0.9642 0.8995 0.5893 0.5893 0.4423 0.6127 0.5216
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 21691.22745206
-Hartree energ DENC = -33309.17682883
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.93812860
PAW double counting = 28733.00299032 -28064.30001955
entropy T*S EENTRO = -0.02626903
eigenvalues EBANDS = -2008.68776330
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.61725708 eV
energy without entropy = -390.59098805 energy(sigma->0) = -390.60850073
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 3272
total energy-change (2. order) :-0.7425407E-03 (-0.5516719E-03)
number of electron 291.9999875 magnetization 0.1063527
augmentation part -3.3578802 magnetization 0.0523637
Broyden mixing:
rms(total) = 0.33647E-01 rms(broyden)= 0.33645E-01
rms(prec ) = 0.34300E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4745
6.3773 3.7194 2.3581 2.3581 1.1978 1.1978 0.9745 0.9745 1.0846 0.9864
0.9864 0.7851 0.7851 0.7513 0.6257 0.4424 0.4684 0.4684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 21691.22745206
-Hartree energ DENC = -33311.35427852
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.97851131
PAW double counting = 28764.40697538 -28095.71159699
entropy T*S EENTRO = -0.02709124
eigenvalues EBANDS = -2006.54302428
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.61799962 eV
energy without entropy = -390.59090837 energy(sigma->0) = -390.60896920
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 3592
total energy-change (2. order) :-0.6747604E-03 (-0.2024494E-03)
number of electron 291.9999875 magnetization 0.1063607
augmentation part -3.3585294 magnetization -0.0059643
Broyden mixing:
rms(total) = 0.42641E-01 rms(broyden)= 0.42640E-01
rms(prec ) = 0.43359E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4301
6.3220 3.7132 2.3847 2.3847 1.0547 1.0547 1.0920 1.0920 1.1213 1.0020
1.0020 0.8514 0.8514 0.7592 0.6238 0.4961 0.4961 0.4426 0.4283
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 21691.22745206
-Hartree energ DENC = -33312.51884896
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.99120450
PAW double counting = 28774.36778588 -28105.67312904
entropy T*S EENTRO = -0.02724236
eigenvalues EBANDS = -2005.39094911
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.61867438 eV
energy without entropy = -390.59143202 energy(sigma->0) = -390.60959359
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 3448
total energy-change (2. order) :-0.1414232E-04 (-0.2196479E-04)
number of electron 291.9999875 magnetization 0.1062886
augmentation part -3.3583551 magnetization -0.0091075
Broyden mixing:
rms(total) = 0.38728E-01 rms(broyden)= 0.38728E-01
rms(prec ) = 0.39395E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4164
6.2820 3.7368 2.4027 2.4027 1.3245 1.3245 1.0054 1.0054 1.0389 1.0389
1.0121 0.8827 0.8827 0.7595 0.6114 0.6114 0.6239 0.4424 0.4699 0.4699
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 21691.22745206
-Hartree energ DENC = -33312.68531119
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.98886483
PAW double counting = 28769.10561378 -28100.41135564
entropy T*S EENTRO = -0.02709747
eigenvalues EBANDS = -2005.22190755
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.61868852 eV
energy without entropy = -390.59159105 energy(sigma->0) = -390.60965603
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 3368
total energy-change (2. order) :-0.1123831E-03 (-0.1076311E-03)
number of electron 291.9999875 magnetization 0.1103169
augmentation part -3.3578600 magnetization -0.0092420
Broyden mixing:
rms(total) = 0.25582E-01 rms(broyden)= 0.25581E-01
rms(prec ) = 0.26019E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4238
6.2834 3.7627 2.4199 2.4199 1.6424 1.6424 1.0325 1.0325 1.0619 1.0391
1.0391 0.8485 0.8485 0.7552 0.7552 0.7197 0.6146 0.5241 0.5241 0.4423
0.4918
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 21691.22745206
-Hartree energ DENC = -33313.06550375
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.97918842
PAW double counting = 28755.30442105 -28086.60857497
entropy T*S EENTRO = -0.02685880
eigenvalues EBANDS = -2004.83397757
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.61880090 eV
energy without entropy = -390.59194211 energy(sigma->0) = -390.60984797
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 3456
total energy-change (2. order) :-0.3188140E-03 (-0.6349817E-04)
number of electron 291.9999875 magnetization 0.1121970
augmentation part -3.3572847 magnetization -0.0205853
Broyden mixing:
rms(total) = 0.16538E-01 rms(broyden)= 0.16538E-01
rms(prec ) = 0.16841E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4100
6.2670 3.7734 2.4631 2.4631 1.8031 1.8031 1.0717 1.0337 1.0337 1.0020
1.0020 0.8693 0.8693 0.8391 0.8391 0.7230 0.5654 0.5654 0.6254 0.4424
0.4835 0.4835
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 21691.22745206
-Hartree energ DENC = -33313.36010818
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.97054771
PAW double counting = 28745.57363628 -28076.87617610
entropy T*S EENTRO = -0.02665605
eigenvalues EBANDS = -2004.53286809
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.61911972 eV
energy without entropy = -390.59246367 energy(sigma->0) = -390.61023437
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 3736
total energy-change (2. order) :-0.2493944E-03 (-0.1992883E-04)
number of electron 291.9999875 magnetization 0.1180547
augmentation part -3.3567957 magnetization -0.0192047
Broyden mixing:
rms(total) = 0.11960E-01 rms(broyden)= 0.11959E-01
rms(prec ) = 0.12193E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4033
6.2835 3.8438 2.5728 2.3673 1.9115 1.9115 0.9810 0.9810 1.0237 1.0237
1.0425 0.9924 0.9924 0.9003 0.9003 0.7484 0.6235 0.6235 0.6182 0.5038
0.5038 0.4424 0.4857
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 21691.22745206
-Hartree energ DENC = -33313.58833862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.96253168
PAW double counting = 28738.60833721 -28069.90933853
entropy T*S EENTRO = -0.02643498
eigenvalues EBANDS = -2004.29863059
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.61936911 eV
energy without entropy = -390.59293414 energy(sigma->0) = -390.61055745
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 3320
total energy-change (2. order) :-0.2463566E-03 (-0.1504670E-04)
number of electron 291.9999875 magnetization 0.1279697
augmentation part -3.3565374 magnetization -0.0199767
Broyden mixing:
rms(total) = 0.99874E-02 rms(broyden)= 0.99872E-02
rms(prec ) = 0.10174E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4171
6.2838 3.8863 2.2026 2.2026 2.5754 2.4015 1.1350 1.1350 1.0071 1.0071
1.0083 1.0083 1.0137 0.9165 0.9165 0.6830 0.6830 0.7739 0.5530 0.5530
0.6224 0.4424 0.5005 0.5005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 21691.22745206
-Hartree energ DENC = -33313.85415436
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.95853618
PAW double counting = 28735.28401770 -28066.58352597
entropy T*S EENTRO = -0.02626719
eigenvalues EBANDS = -2004.03072655
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.61961547 eV
energy without entropy = -390.59334828 energy(sigma->0) = -390.61085974
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 3272
total energy-change (2. order) :-0.3728918E-03 (-0.4677746E-04)
number of electron 291.9999875 magnetization 0.1306626
augmentation part -3.3563087 magnetization -0.0326169
Broyden mixing:
rms(total) = 0.73321E-02 rms(broyden)= 0.73318E-02
rms(prec ) = 0.74705E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3768
6.2823 3.8919 2.6032 2.3819 2.1334 2.1334 0.5000 1.1264 1.1264 0.9872
0.9872 1.0108 0.9964 0.9964 0.9459 0.9459 0.7980 0.6875 0.6875 0.6235
0.5578 0.5578 0.4424 0.5086 0.5086
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 21691.22745206
-Hartree energ DENC = -33314.24975622
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.95394780
PAW double counting = 28731.01397920 -28062.31166629
entropy T*S EENTRO = -0.02578524
eigenvalues EBANDS = -2003.63321233
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.61998836 eV
energy without entropy = -390.59420312 energy(sigma->0) = -390.61139328
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 3200
total energy-change (2. order) :-0.6493500E-04 (-0.5984479E-05)
number of electron 291.9999875 magnetization 0.1293362
augmentation part -3.3561914 magnetization -0.0379524
Broyden mixing:
rms(total) = 0.60753E-02 rms(broyden)= 0.60752E-02
rms(prec ) = 0.61910E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4397
6.2628 3.9348 2.4089 2.6979 2.2228 2.2228 2.3560 1.1733 1.1733 0.9906
0.9906 1.0476 1.0476 0.9365 0.9365 0.9390 0.7425 0.7425 0.7671 0.6122
0.6122 0.6181 0.5211 0.5211 0.5124 0.4424
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 21691.22745206
-Hartree energ DENC = -33314.27854401
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.95316501
PAW double counting = 28729.66999236 -28060.96745363
entropy T*S EENTRO = -0.02566183
eigenvalues EBANDS = -2003.60405591
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.62005330 eV
energy without entropy = -390.59439147 energy(sigma->0) = -390.61149935
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) : 0.1857982E-04 (-0.7316792E-06)
number of electron 291.9999875 magnetization 0.1275058
augmentation part -3.3561916 magnetization -0.0380727
Broyden mixing:
rms(total) = 0.60302E-02 rms(broyden)= 0.60302E-02
rms(prec ) = 0.61459E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5670
6.1337 6.1337 4.2110 2.7424 2.3428 2.3428 2.3326 1.1773 1.1773 1.1960
1.1960 0.9293 0.9293 0.9888 0.9888 0.9218 0.7693 0.7693 0.6224 0.6224
0.7141 0.6145 0.5244 0.5244 0.4424 0.4815 0.4815
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 21691.22745206
-Hartree energ DENC = -33314.27423247
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.95304389
PAW double counting = 28729.43435970 -28060.73185193
entropy T*S EENTRO = -0.02571445
eigenvalues EBANDS = -2003.60814418
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.62003472 eV
energy without entropy = -390.59432027 energy(sigma->0) = -390.61146323
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) : 0.3043565E-04 (-0.1472750E-05)
number of electron 291.9999875 magnetization 0.1180668
augmentation part -3.3561957 magnetization -0.0453391
Broyden mixing:
rms(total) = 0.60929E-02 rms(broyden)= 0.60929E-02
rms(prec ) = 0.62110E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7349
10.6982 6.3381 4.4581 2.8194 2.4088 2.4088 2.3311 1.3307 1.3307 1.2146
1.2146 0.9200 0.9200 0.9471 0.9471 0.8194 0.8194 0.7578 0.7578 0.6181
0.6181 0.6097 0.6097 0.4424 0.6263 0.5327 0.5327 0.5454
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 21691.22745206
-Hartree energ DENC = -33314.26454819
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.95291147
PAW double counting = 28729.31985582 -28060.61731931
entropy T*S EENTRO = -0.02580436
eigenvalues EBANDS = -2003.61760442
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.62000428 eV
energy without entropy = -390.59419992 energy(sigma->0) = -390.61140283
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 3104
total energy-change (2. order) : 0.1119562E-03 (-0.2547295E-04)
number of electron 291.9999875 magnetization 0.0870966
augmentation part -3.3561147 magnetization -0.0643429
Broyden mixing:
rms(total) = 0.50116E-02 rms(broyden)= 0.50115E-02
rms(prec ) = 0.51365E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9412
16.7275 6.3369 4.8479 2.7979 2.3762 2.3762 2.3887 1.5701 1.5701 0.9474
0.9474 1.0434 1.0434 1.0145 1.0145 0.7596 0.7596 0.8736 0.8736 0.6800
0.6800 0.7827 0.4424 0.5740 0.5740 0.5390 0.5390 0.6103 0.6045
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 21691.22745206
-Hartree energ DENC = -33314.20629668
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.95082990
PAW double counting = 28727.25466211 -28058.55184215
entropy T*S EENTRO = -0.02617836
eigenvalues EBANDS = -2003.67357186
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.61989232 eV
energy without entropy = -390.59371397 energy(sigma->0) = -390.61116621
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 3256
total energy-change (2. order) : 0.2713199E-03 (-0.2456732E-03)
number of electron 291.9999875 magnetization 0.0547901
augmentation part -3.3559341 magnetization -0.0570222
Broyden mixing:
rms(total) = 0.25661E-02 rms(broyden)= 0.25624E-02
rms(prec ) = 0.27081E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0934
21.7688 6.3365 5.2043 2.5988 2.5988 2.2700 2.2700 1.7065 1.7065 1.1619
1.1619 0.9621 0.9621 1.0441 1.0441 0.9036 0.9036 0.7832 0.7832 0.6767
0.6767 0.7750 0.4424 0.5927 0.5927 0.6247 0.5790 0.5790 0.5472 0.5472
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 21691.22745206
-Hartree energ DENC = -33314.11589190
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.94570522
PAW double counting = 28720.46866565 -28051.76504354
entropy T*S EENTRO = -0.02713506
eigenvalues EBANDS = -2003.75842608
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.61962100 eV
energy without entropy = -390.59248594 energy(sigma->0) = -390.61057598
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 3368
total energy-change (2. order) : 0.1086462E-03 (-0.3095998E-03)
number of electron 291.9999875 magnetization 0.0326905
augmentation part -3.3557315 magnetization -0.0384091
Broyden mixing:
rms(total) = 0.67539E-02 rms(broyden)= 0.67517E-02
rms(prec ) = 0.69511E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1177
22.8304 6.3410 5.6588 2.6743 2.6743 1.8908 1.8908 1.9649 1.9649 1.3264
1.3264 0.9535 0.9535 1.0757 1.0757 1.0028 1.0028 0.8833 0.8833 0.7116
0.7116 0.6331 0.6331 0.7346 0.4424 0.5763 0.5763 0.6369 0.5326 0.5326
0.5544
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 21691.22745206
-Hartree energ DENC = -33314.08099795
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.93960650
PAW double counting = 28715.08338966 -28046.37831732
entropy T*S EENTRO = -0.02790999
eigenvalues EBANDS = -2003.78778797
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.61951236 eV
energy without entropy = -390.59160237 energy(sigma->0) = -390.61020903
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 3376
total energy-change (2. order) :-0.2774931E-04 (-0.1523452E-03)
number of electron 291.9999875 magnetization 0.0213324
augmentation part -3.3554309 magnetization -0.0209979
Broyden mixing:
rms(total) = 0.77239E-02 rms(broyden)= 0.77231E-02
rms(prec ) = 0.79041E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1274
23.3286 6.3422 6.0395 2.8020 2.8020 2.4350 1.8830 1.8830 1.4565 1.4565
1.2869 1.2869 1.1250 1.1250 0.9653 0.9653 0.9728 0.9728 0.8824 0.7277
0.7277 0.6567 0.6567 0.7158 0.7158 0.4424 0.5858 0.5858 0.5387 0.5387
0.5864 0.5864
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 21691.22745206
-Hartree energ DENC = -33314.17856825
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.93535075
PAW double counting = 28712.47364768 -28043.76693477
entropy T*S EENTRO = -0.02831103
eigenvalues EBANDS = -2003.68722920
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.61954011 eV
energy without entropy = -390.59122908 energy(sigma->0) = -390.61010310
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 3480
total energy-change (2. order) :-0.1438295E-03 (-0.4887588E-04)
number of electron 291.9999875 magnetization 0.0129162
augmentation part -3.3552022 magnetization -0.0143444
Broyden mixing:
rms(total) = 0.57250E-02 rms(broyden)= 0.57245E-02
rms(prec ) = 0.58283E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1338
23.2967 6.3435 6.4062 3.1488 3.1488 2.4410 1.9882 1.9882 1.7814 1.7814
1.1872 1.1872 0.9672 0.9672 0.9935 0.9935 1.0016 1.0016 0.9311 0.8085
0.8085 0.7071 0.7071 0.6585 0.6585 0.4424 0.6792 0.5801 0.5801 0.5363
0.5363 0.5801 0.5801
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 21691.22745206
-Hartree energ DENC = -33314.39386047
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.93651062
PAW double counting = 28714.52008199 -28045.81313989
entropy T*S EENTRO = -0.02844810
eigenvalues EBANDS = -2003.47333280
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.61968394 eV
energy without entropy = -390.59123584 energy(sigma->0) = -390.61020124
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 3312
total energy-change (2. order) :-0.1871854E-03 (-0.2379378E-04)
number of electron 291.9999875 magnetization 0.0072367
augmentation part -3.3553168 magnetization -0.0073623
Broyden mixing:
rms(total) = 0.30187E-02 rms(broyden)= 0.30179E-02
rms(prec ) = 0.30739E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1336
23.7162 6.3437 6.7293 3.1939 3.1939 2.4299 2.2593 2.2593 1.7291 1.7291
1.1887 1.1887 0.9598 0.9598 0.9934 0.9934 1.0281 1.0281 0.9964 0.8432
0.8432 0.7242 0.7242 0.6551 0.6551 0.4424 0.6739 0.6739 0.5823 0.5823
0.5369 0.5369 0.5887 0.5594
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 21691.22745206
-Hartree energ DENC = -33314.62348683
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.94009254
PAW double counting = 28719.40096369 -28050.69497083
entropy T*S EENTRO = -0.02848875
eigenvalues EBANDS = -2003.24648565
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.61987112 eV
energy without entropy = -390.59138237 energy(sigma->0) = -390.61037487
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 2952
total energy-change (2. order) :-0.6613169E-04 (-0.9932959E-05)
number of electron 291.9999875 magnetization 0.0055177
augmentation part -3.3555211 magnetization -0.0018150
Broyden mixing:
rms(total) = 0.17323E-02 rms(broyden)= 0.17319E-02
rms(prec ) = 0.17841E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1343
24.2009 7.0624 6.3432 3.3393 2.7433 2.7433 2.3753 2.3753 1.7958 1.7958
1.2450 1.2450 0.9687 0.9687 0.9959 0.9959 1.0694 1.0694 1.0104 0.8482
0.8482 0.7095 0.7095 0.6646 0.6646 0.7335 0.7335 0.4424 0.5792 0.5792
0.5369 0.5369 0.6186 0.5766 0.5766
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 21691.22745206
-Hartree energ DENC = -33314.72528035
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.94159407
PAW double counting = 28721.74191460 -28053.03663337
entropy T*S EENTRO = -0.02851874
eigenvalues EBANDS = -2003.14551819
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.61993725 eV
energy without entropy = -390.59141851 energy(sigma->0) = -390.61043101
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) :-0.6167841E-04 (-0.6001932E-05)
number of electron 291.9999875 magnetization 0.0066418
augmentation part -3.3557672 magnetization 0.0011159
Broyden mixing:
rms(total) = 0.15152E-02 rms(broyden)= 0.15146E-02
rms(prec ) = 0.15580E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1468
24.1044 7.4299 6.3429 3.5558 3.5558 3.1826 2.2783 1.9010 1.9010 2.0011
1.2288 1.2288 1.1034 1.1034 1.1141 1.1141 0.9630 0.9630 0.9345 0.9345
0.9572 0.7133 0.7133 0.7792 0.7792 0.6584 0.6584 0.4424 0.5875 0.5875
0.6054 0.6054 0.6304 0.5368 0.5368 0.5535
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 21691.22745206
-Hartree energ DENC = -33314.84898077
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.94482117
PAW double counting = 28725.47193133 -28056.76766534
entropy T*S EENTRO = -0.02855483
eigenvalues EBANDS = -2003.02405521
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.61999893 eV
energy without entropy = -390.59144410 energy(sigma->0) = -390.61048066
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 3248
total energy-change (2. order) :-0.1075702E-03 (-0.5852128E-05)
number of electron 291.9999875 magnetization 0.0044991
augmentation part -3.3560351 magnetization -0.0024886
Broyden mixing:
rms(total) = 0.40491E-02 rms(broyden)= 0.40488E-02
rms(prec ) = 0.41203E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1378
23.9644 7.9562 6.3428 3.8539 3.3046 3.3046 2.2311 1.9932 1.9932 1.8293
1.8293 1.1776 1.1776 0.9622 0.9622 1.0426 1.0426 0.9606 0.9606 0.9769
0.9769 0.8885 0.7266 0.7266 0.6620 0.6620 0.7975 0.6911 0.6911 0.4424
0.5771 0.5771 0.5360 0.5360 0.6157 0.5632 0.5632
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 21691.22745206
-Hartree energ DENC = -33314.98103625
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.94776440
PAW double counting = 28729.02252024 -28060.31898780
entropy T*S EENTRO = -0.02857674
eigenvalues EBANDS = -2002.89429507
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.62010650 eV
energy without entropy = -390.59152977 energy(sigma->0) = -390.61058092
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 2232
total energy-change (2. order) :-0.3669599E-04 (-0.2527046E-05)
number of electron 291.9999875 magnetization 0.0023744
augmentation part -3.3560462 magnetization -0.0026618
Broyden mixing:
rms(total) = 0.32938E-02 rms(broyden)= 0.32938E-02
rms(prec ) = 0.33616E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1436
23.9519 8.4498 6.3428 5.0798 2.7839 2.7839 2.5292 2.5292 2.2102 1.7502
1.7502 1.2157 1.2157 0.9722 0.9722 0.9587 0.9587 1.0381 1.0381 1.0521
0.9126 0.9126 0.7632 0.7632 0.7085 0.7085 0.6508 0.6508 0.4424 0.5839
0.5839 0.6709 0.6709 0.5373 0.5373 0.6092 0.6092 0.5591
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 21691.22745206
-Hartree energ DENC = -33314.99870543
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.94691746
PAW double counting = 28727.68976871 -28058.98604138
entropy T*S EENTRO = -0.02858763
eigenvalues EBANDS = -2002.87599965
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.62014320 eV
energy without entropy = -390.59155557 energy(sigma->0) = -390.61061399
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 2800
total energy-change (2. order) :-0.1219726E-04 (-0.3424335E-05)
number of electron 291.9999875 magnetization 0.0026476
augmentation part -3.3559613 magnetization -0.0001192
Broyden mixing:
rms(total) = 0.16181E-02 rms(broyden)= 0.16179E-02
rms(prec ) = 0.16523E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1302
23.8291 8.7192 6.3429 5.6531 2.6136 2.6136 2.7765 2.7765 2.3115 1.7419
1.7419 1.2202 1.2202 0.9797 0.9797 1.0440 1.0440 1.0486 0.8950 0.8950
0.9421 0.9421 0.8132 0.8132 0.7300 0.7300 0.6549 0.6549 0.4424 0.6875
0.6525 0.5852 0.5852 0.6138 0.6138 0.5353 0.5353 0.5494 0.5494
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 21691.22745206
-Hartree energ DENC = -33314.98293519
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.94518561
PAW double counting = 28725.29415191 -28056.59003238
entropy T*S EENTRO = -0.02858183
eigenvalues EBANDS = -2002.89044822
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.62015540 eV
energy without entropy = -390.59157356 energy(sigma->0) = -390.61062812
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) :-0.9356443E-05 (-0.7614419E-06)
number of electron 291.9999875 magnetization 0.0026476
augmentation part -3.3559613 magnetization -0.0001192
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 21691.22745206
-Hartree energ DENC = -33314.98188775
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.94469348
PAW double counting = 28724.54144207 -28055.83723858
entropy T*S EENTRO = -0.02858434
eigenvalues EBANDS = -2002.89109434
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.62016475 eV
energy without entropy = -390.59158041 energy(sigma->0) = -390.61063664
--------------------------------------------------------------------------------------------------------
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 -88.8839 2 -89.0634 3 -88.6002 4 -89.2053 5 -89.2968
6 -89.2785 7 -88.9782 8 -88.8504 9 -88.9350 10 -88.8173
11 -88.8784 12 -89.2365 13 -89.1319 14 -89.3763 15 -89.7874
16 -88.9929 17 -89.2367 18 -89.0954 19 -89.0972 20 -89.0013
21 -89.5722 22 -88.7367 23 -89.2275 24 -88.9312 25 -89.0859
26 -88.8452 27 -88.8202 28 -89.0592 29 -88.8642 30 -89.0550
31 -89.3957 32 -88.9845 33 -89.2781 34 -89.3701 35 -89.7704
36 -89.1501 37 -88.8697 38 -89.0786 39 -89.8034 40 -91.2292
41 -76.3251 42 -76.6839 43 -75.6032 44 -76.1185 45 -76.3708
46 -76.2914 47 -76.1697 48 -76.9645 49 -76.6923 50 -76.3296
51 -76.4169 52 -75.8419 53 -75.9752 54 -76.6146 55 -96.3170
56 -95.6173 57 -96.1270 58 -96.6736 59 -39.3127 60 -39.4208
61 -39.5227 62 -39.6039 63 -39.3559 64 -40.7418 65 -38.0056
66 -37.9552 67 -40.8635 68 -40.3379 69 -40.0017 70 -39.5136
71 -39.6036 72 -39.9875 73 -38.1481 74 -67.6736
E-fermi : 0.1470 XC(G=0): -5.5396 alpha+bet : -5.6561
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.5098 1.00000
2 -21.1073 1.00000
3 -21.0541 1.00000
4 -20.7809 1.00000
5 -20.7561 1.00000
6 -20.5672 1.00000
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11 -20.1845 1.00000
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14 -19.8000 1.00000
15 -16.9337 1.00000
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20 -11.3457 1.00000
21 -10.9194 1.00000
22 -10.7287 1.00000
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25 -10.2299 1.00000
26 -10.0353 1.00000
27 -9.9370 1.00000
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29 -9.5885 1.00000
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31 -9.4457 1.00000
32 -9.3836 1.00000
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35 -9.0251 1.00000
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66 -5.9831 1.00000
67 -5.8836 1.00000
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69 -5.6239 1.00000
70 -5.5278 1.00000
71 -5.4942 1.00000
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73 -5.3154 1.00000
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97 -3.7381 1.00000
98 -3.6990 1.00000
99 -3.6806 1.00000
100 -3.6614 1.00000
101 -3.5835 1.00000
102 -3.5279 1.00000
103 -3.3694 1.00000
104 -3.2984 1.00000
105 -3.2301 1.00000
106 -3.1680 1.00000
107 -3.0916 1.00000
108 -3.0620 1.00000
109 -3.0060 1.00000
110 -3.0021 1.00000
111 -2.9005 1.00000
112 -2.8473 1.00000
113 -2.8190 1.00000
114 -2.7075 1.00000
115 -2.6853 1.00000
116 -2.6304 1.00000
117 -2.5813 1.00000
118 -2.5310 1.00000
119 -2.4596 1.00000
120 -2.1716 1.00000
121 -2.0827 1.00000
122 -2.0751 1.00000
123 -1.8881 1.00000
124 -1.8488 1.00000
125 -1.7503 1.00000
126 -1.7133 1.00000
127 -1.6517 1.00000
128 -1.5215 1.00000
129 -1.4852 1.00000
130 -1.4208 1.00000
131 -1.3887 1.00000
132 -1.3065 1.00000
133 -1.2790 1.00000
134 -1.2417 1.00000
135 -1.1622 1.00000
136 -1.0504 1.00000
137 -1.0181 1.00000
138 -0.9709 1.00000
139 -0.8925 1.00000
140 -0.7654 1.00000
141 -0.6381 1.00000
142 -0.6328 1.00000
143 -0.3708 1.00077
144 -0.0580 1.02757
145 0.0236 0.92750
146 0.1795 0.36467
147 0.5201 -0.01206
148 0.6702 -0.00068
149 0.9407 -0.00000
150 1.3171 -0.00000
151 1.4439 -0.00000
152 1.5792 -0.00000
153 1.5943 -0.00000
154 1.6845 -0.00000
155 1.7718 -0.00000
156 1.8094 -0.00000
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158 1.9427 -0.00000
159 2.0093 -0.00000
160 2.1701 -0.00000
161 2.2164 -0.00000
162 2.3560 -0.00000
163 2.3752 -0.00000
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166 2.5200 -0.00000
167 2.7275 -0.00000
168 2.8355 -0.00000
169 2.9977 -0.00000
170 3.0463 -0.00000
171 3.1504 -0.00000
172 3.2338 -0.00000
173 3.2824 -0.00000
174 3.3041 -0.00000
175 3.3539 -0.00000
176 3.4455 -0.00000
177 3.5307 -0.00000
178 3.5657 -0.00000
179 3.6425 -0.00000
180 3.6550 -0.00000
181 3.7272 -0.00000
182 3.8081 -0.00000
183 3.8675 -0.00000
184 3.9610 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -21.5091 1.00000
2 -21.1061 1.00000
3 -20.9423 1.00000
4 -20.8082 1.00000
5 -20.7796 1.00000
6 -20.7497 1.00000
7 -20.5637 1.00000
8 -20.5055 1.00000
9 -20.3109 1.00000
10 -20.1979 1.00000
11 -20.1256 1.00000
12 -19.9830 1.00000
13 -19.9449 1.00000
14 -19.8046 1.00000
15 -16.9303 1.00000
16 -16.2209 1.00000
17 -15.9885 1.00000
18 -15.8553 1.00000
19 -15.4261 1.00000
20 -11.1270 1.00000
21 -10.7938 1.00000
22 -10.7073 1.00000
23 -10.4527 1.00000
24 -10.3468 1.00000
25 -10.1215 1.00000
26 -10.0576 1.00000
27 -9.9843 1.00000
28 -9.8324 1.00000
29 -9.8124 1.00000
30 -9.6969 1.00000
31 -9.6456 1.00000
32 -9.4851 1.00000
33 -9.4512 1.00000
34 -9.3805 1.00000
35 -9.2586 1.00000
36 -9.0544 1.00000
37 -8.9705 1.00000
38 -8.7654 1.00000
39 -8.6880 1.00000
40 -8.5954 1.00000
41 -8.5673 1.00000
42 -8.5199 1.00000
43 -8.3456 1.00000
44 -8.1369 1.00000
45 -8.0101 1.00000
46 -7.7933 1.00000
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48 -7.7007 1.00000
49 -7.5359 1.00000
50 -7.4590 1.00000
51 -7.2690 1.00000
52 -7.0677 1.00000
53 -7.0135 1.00000
54 -6.8084 1.00000
55 -6.6499 1.00000
56 -6.5321 1.00000
57 -6.4947 1.00000
58 -6.2603 1.00000
59 -6.1825 1.00000
60 -6.1638 1.00000
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62 -6.0180 1.00000
63 -5.9595 1.00000
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65 -5.7913 1.00000
66 -5.6550 1.00000
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70 -5.3606 1.00000
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80 -4.6701 1.00000
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85 -4.3638 1.00000
86 -4.3201 1.00000
87 -4.2793 1.00000
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91 -4.0785 1.00000
92 -4.0174 1.00000
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96 -3.8862 1.00000
97 -3.7735 1.00000
98 -3.7518 1.00000
99 -3.6271 1.00000
100 -3.5869 1.00000
101 -3.5189 1.00000
102 -3.4953 1.00000
103 -3.4627 1.00000
104 -3.4138 1.00000
105 -3.3245 1.00000
106 -3.2034 1.00000
107 -3.1444 1.00000
108 -3.1080 1.00000
109 -3.0260 1.00000
110 -3.0071 1.00000
111 -2.9729 1.00000
112 -2.9345 1.00000
113 -2.8912 1.00000
114 -2.8746 1.00000
115 -2.8125 1.00000
116 -2.7596 1.00000
117 -2.7046 1.00000
118 -2.6493 1.00000
119 -2.5555 1.00000
120 -2.4994 1.00000
121 -2.4288 1.00000
122 -2.3493 1.00000
123 -2.2845 1.00000
124 -2.1798 1.00000
125 -2.1461 1.00000
126 -2.0914 1.00000
127 -1.9672 1.00000
128 -1.9292 1.00000
129 -1.7820 1.00000
130 -1.6588 1.00000
131 -1.5268 1.00000
132 -1.4801 1.00000
133 -1.3751 1.00000
134 -1.3500 1.00000
135 -1.2848 1.00000
136 -1.2271 1.00000
137 -1.1837 1.00000
138 -1.0783 1.00000
139 -1.0363 1.00000
140 -1.0202 1.00000
141 -1.0022 1.00000
142 -0.8221 1.00000
143 -0.7154 1.00000
144 -0.6127 1.00000
145 -0.2331 1.01088
146 0.0880 0.73805
147 0.1338 0.55585
148 0.6217 -0.00200
149 1.0212 -0.00000
150 1.3076 -0.00000
151 1.5674 -0.00000
152 1.6524 -0.00000
153 1.8759 -0.00000
154 1.9442 -0.00000
155 1.9971 -0.00000
156 2.1607 -0.00000
157 2.2853 -0.00000
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159 2.4601 -0.00000
160 2.7059 -0.00000
161 2.7883 -0.00000
162 2.8233 -0.00000
163 2.9065 -0.00000
164 2.9629 -0.00000
165 3.0095 -0.00000
166 3.0502 -0.00000
167 3.1331 -0.00000
168 3.2065 -0.00000
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170 3.3507 -0.00000
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180 4.0328 -0.00000
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182 4.1262 -0.00000
183 4.2427 -0.00000
184 4.2769 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -21.5096 1.00000
2 -21.1069 1.00000
3 -21.0536 1.00000
4 -20.7822 1.00000
5 -20.7563 1.00000
6 -20.5645 1.00000
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12 -19.9541 1.00000
13 -19.8837 1.00000
14 -19.8074 1.00000
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122 -2.1045 1.00000
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129 -1.5494 1.00000
130 -1.4806 1.00000
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132 -1.2251 1.00000
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142 -0.5608 1.00000
143 -0.3772 1.00066
144 -0.1039 1.03532
145 0.0018 0.96875
146 0.1504 0.48582
147 0.6471 -0.00116
148 0.6627 -0.00081
149 0.9487 -0.00000
150 1.3255 -0.00000
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152 1.6395 -0.00000
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182 3.8360 -0.00000
183 3.8446 -0.00000
184 3.8735 -0.00000
k-point 4 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -21.5092 1.00000
2 -21.1061 1.00000
3 -20.9423 1.00000
4 -20.8080 1.00000
5 -20.7800 1.00000
6 -20.7503 1.00000
7 -20.5602 1.00000
8 -20.5094 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 26636.25036-31478.30202 26533.22628 -109.17011 291.31046 44.12125
Hartree 30176.40542-26689.01676 29827.66063 -69.97208 151.60298 30.83290
E(xc) -1102.81993 -1102.64827 -1101.64191 -0.24711 0.37729 0.01717
Local -60792.97819 54217.99002-60308.27598 174.49573 -427.02159 -71.43061
n-local 1470.73327 1464.11276 1459.41156 0.70985 4.66574 2.98294
augment -216.49116 -215.71418 -215.98736 0.30951 -1.55673 -0.81956
Kinetic 3724.30452 3679.59912 3687.11111 3.83127 -22.74815 -5.19088
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 11.9723898 -7.4112159 -1.9275652 -0.0429486 -3.3699934 0.5132174
in kB 9.1200541 -5.6455470 -1.4683366 -0.0327164 -2.5671167 0.3909470
external PRESSURE = 0.6687235 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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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-.587E+02 0.489E+02 -.945E+01 0.642E+02 -.527E+02 0.107E+02 -.549E+01 0.378E+01 -.123E+01 0.158E-02 -.104E-02 0.283E-03
0.491E+02 -.769E+02 -.447E+02 -.535E+02 0.749E+02 0.495E+02 0.448E+01 0.200E+01 -.496E+01 0.634E-03 0.531E-03 -.535E-03
0.145E+02 -.631E+02 0.654E+02 -.154E+02 0.593E+02 -.706E+02 0.904E+00 0.412E+01 0.549E+01 0.183E-03 0.798E-03 0.875E-03
-.890E+01 0.177E+03 0.336E+02 0.962E+01 -.184E+03 -.371E+02 -.710E+00 0.753E+01 0.343E+01 -.185E-03 0.187E-02 0.952E-03
0.714E+02 0.122E+03 0.294E+02 -.788E+02 -.124E+03 -.318E+02 0.739E+01 0.230E+01 0.242E+01 0.983E-03 0.898E-04 0.401E-03
0.529E+02 0.112E+03 0.399E+01 -.603E+02 -.113E+03 -.529E+01 0.742E+01 0.122E+01 0.131E+01 -.602E-03 -.285E-03 -.238E-03
0.347E+02 0.109E+03 0.517E+02 -.396E+02 -.110E+03 -.577E+02 0.488E+01 0.999E+00 0.596E+01 0.429E-03 -.417E-04 0.781E-03
0.525E+02 0.107E+03 -.360E+02 -.583E+02 -.108E+03 0.409E+02 0.584E+01 0.953E+00 -.488E+01 -.140E-03 -.164E-03 0.353E-03
0.787E+00 0.922E+02 0.594E+02 0.127E+01 -.920E+02 -.663E+02 -.206E+01 -.137E+00 0.699E+01 0.144E-03 -.195E-03 -.439E-03
0.158E+02 -.134E+03 0.206E+02 -.175E+02 0.141E+03 -.225E+02 0.159E+01 -.692E+01 0.169E+01 0.282E-03 -.648E-03 0.355E-03
-.239E+02 -.454E+03 0.181E+02 0.509E+02 0.451E+03 -.929E+01 -.271E+02 0.269E+01 -.872E+01 0.111E-03 0.171E-02 0.572E-03
-----------------------------------------------------------------------------------------------
0.136E+03 -.125E+02 0.489E+02 -.497E-13 0.182E-11 0.369E-12 -.136E+03 0.125E+02 -.489E+02 0.379E-02 -.156E-01 0.649E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.01266 11.64549 0.83554 -0.010882 -0.007362 0.061341
7.58645 13.71359 4.68621 0.023256 0.033046 0.076011
1.96600 11.66857 2.11782 -0.012372 -0.043818 -0.013624
1.86423 13.68135 3.36042 -0.174251 -0.085633 -0.027835
7.56759 5.94248 4.67301 -0.244129 -0.185117 1.023704
1.82026 5.94248 3.42688 0.272793 -0.593075 -1.136502
7.56759 7.78920 0.66991 -0.017095 -0.195017 -0.711263
1.82026 7.78920 2.01135 -0.195249 0.540671 0.038808
7.56759 9.72676 4.71885 0.099315 -0.099431 0.156441
1.82026 9.72676 3.38105 0.148505 -0.303203 -0.028307
7.61091 11.71481 5.99681 0.009012 0.005482 -0.027067
7.64957 13.61163 10.32264 0.003481 -0.057010 -0.006234
1.84179 11.71706 7.44172 -0.015611 0.097005 0.015397
1.75734 13.70310 8.82123 0.010211 -0.108783 0.083756
1.82026 5.94248 8.84551 -0.467900 0.461125 0.130840
7.56759 7.78920 6.08854 0.017541 0.359455 -0.338069
1.82026 7.78920 7.42998 0.115490 -0.026313 -0.224087
7.56759 9.72676 10.13748 0.456521 -0.147414 0.765972
1.82026 9.72676 8.79968 0.106244 0.173653 -0.390599
3.80331 11.74346 0.60459 -0.012214 0.070423 0.015015
3.78181 13.80727 4.73159 -0.011294 -0.102820 -0.148360
5.64622 11.68759 2.11240 0.038548 -0.091035 -0.038823
5.66130 13.68652 3.34496 0.213346 -0.129101 -0.044451
3.73604 5.94248 4.67301 -0.023473 0.583925 1.631434
5.65181 5.94248 3.42688 -0.081882 -0.512569 -1.245254
3.73604 7.78920 0.66991 -0.031134 0.546210 -0.309899
5.65181 7.78920 2.01135 0.152572 0.514817 -0.020526
3.73604 9.72676 4.71885 -0.029474 -0.170296 0.400273
5.65181 9.72676 3.38105 -0.160858 -0.059519 -0.001169
3.74311 11.78525 6.01354 -0.018317 -0.369222 0.063296
3.63276 13.88599 10.23006 -0.048126 0.008320 -0.078731
5.68825 11.68366 7.33198 0.005091 0.046480 -0.013497
5.65200 13.32806 9.09829 -0.024828 -0.044825 0.032720
3.73604 5.94248 10.09164 0.009050 -0.938902 1.398217
5.65181 5.94248 8.84551 0.742388 0.516179 -0.502860
5.65181 7.78920 7.42998 -0.168384 -0.014288 0.081725
3.73604 9.72676 10.13748 -0.446561 -0.084380 0.640418
5.65181 9.72676 8.79968 -0.244708 -0.219383 -1.233496
1.27758 16.56301 8.88342 0.017854 -0.054653 -0.030724
3.81341 16.80634 5.41812 0.086147 0.441858 -0.037928
1.37222 15.11569 7.94941 0.009522 0.225453 0.008876
3.91619 15.21313 5.68152 -0.087575 -0.212174 0.164699
7.45705 15.03654 5.67839 0.048333 -0.021244 0.044386
1.89343 14.87097 2.16853 0.004747 0.100931 -0.058896
7.64942 15.02740 0.41883 0.031626 0.041354 -0.028376
5.74096 14.96652 2.23638 -0.059326 0.141738 -0.086154
3.75675 15.22669 0.39802 0.052598 -0.046699 -0.034787
5.33868 11.91506 10.07962 -0.001213 -0.007882 0.005204
7.45257 4.58304 5.72928 -0.015411 0.101928 0.043077
1.78605 4.57431 2.37811 0.015252 0.001044 0.011226
1.28194 4.42321 8.56536 -0.016647 -0.012520 -0.001465
5.87345 4.55899 2.47031 -0.011194 -0.006106 -0.013437
3.81948 4.61211 0.30996 -0.013883 -0.006909 0.009842
6.17739 4.51687 8.14997 -0.000523 -0.005130 -0.011771
2.68750 17.09212 3.75816 -0.096159 -0.017808 0.042952
7.12567 17.34685 8.13673 0.054240 0.043574 0.103952
5.56622 17.76520 5.16026 0.176100 -0.087399 -0.163267
2.97731 17.79166 7.04109 0.009806 -0.085217 -0.032938
0.41083 15.11360 6.44914 -0.079777 -0.034901 -0.005038
1.09022 15.01949 1.57490 0.036808 -0.171957 -0.020409
6.88051 15.09066 1.07513 -0.066110 0.011503 -0.011884
4.96314 15.10344 1.61496 -0.001126 -0.001226 0.032445
3.01604 15.23949 1.09153 -0.005142 -0.038320 -0.022013
6.15470 11.36076 10.25444 0.008193 0.002556 0.024195
1.59151 19.77503 5.18695 0.085517 -0.009263 -0.127388
2.10719 19.46493 3.65190 0.002610 0.413430 0.293004
7.53572 3.71227 5.30625 0.009500 -0.093327 -0.044164
0.88449 4.31682 2.09789 -0.015714 -0.003499 -0.000641
0.31514 4.29799 8.38943 0.007601 0.003135 0.004719
5.23779 4.45516 1.71939 0.006126 0.003056 0.011557
3.05182 4.51579 0.93083 0.006523 0.001274 -0.010486
6.46255 4.56547 7.19028 -0.007665 -0.003166 0.006698
2.02668 21.01706 4.23012 -0.083251 0.404083 -0.206544
2.27332 20.06475 4.47451 -0.093011 -0.385790 0.066757
-----------------------------------------------------------------------------------
total drift: -0.025484 -0.010757 -0.016995
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -390.6201647530 eV
energy without entropy= -390.5915804119 energy(sigma->0) = -390.61063664
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.734 0.916 0.059 1.709
2 0.706 0.930 0.164 1.799
3 0.735 0.941 0.060 1.736
4 0.708 0.922 0.151 1.781
5 0.716 0.948 0.142 1.806
6 0.714 0.932 0.148 1.795
7 0.753 0.848 0.046 1.648
8 0.729 0.935 0.064 1.728
9 0.723 0.930 0.062 1.715
10 0.727 0.931 0.066 1.725
11 0.725 0.929 0.057 1.711
12 0.719 0.922 0.149 1.790
13 0.723 0.901 0.054 1.679
14 0.710 0.916 0.145 1.771
15 0.748 0.857 0.156 1.761
16 0.728 0.932 0.064 1.723
17 0.774 0.825 0.047 1.647
18 0.731 0.911 0.065 1.706
19 0.725 0.916 0.061 1.701
20 0.716 0.865 0.093 1.675
21 0.707 0.900 0.144 1.752
22 0.731 0.930 0.060 1.720
23 0.708 0.930 0.148 1.786
24 0.812 0.789 0.033 1.634
25 0.714 0.940 0.160 1.814
26 0.726 0.947 0.060 1.734
27 0.729 0.937 0.063 1.729
28 0.758 0.832 0.045 1.635
29 0.726 0.929 0.065 1.720
30 0.724 0.906 0.057 1.686
31 0.723 0.890 0.149 1.763
32 0.735 0.900 0.057 1.692
33 0.741 0.889 0.112 1.742
34 0.713 0.936 0.156 1.806
35 0.750 0.847 0.140 1.737
36 0.770 0.833 0.047 1.650
37 0.734 0.920 0.062 1.716
38 0.733 0.906 0.067 1.706
39 0.878 0.623 0.132 1.633
40 0.644 0.879 0.324 1.847
41 1.258 2.900 0.006 4.164
42 1.244 2.944 0.006 4.194
43 1.249 2.932 0.010 4.191
44 1.244 2.951 0.009 4.204
45 1.249 2.930 0.009 4.188
46 1.245 2.936 0.009 4.190
47 1.251 2.925 0.009 4.185
48 1.271 2.935 0.013 4.219
49 1.245 2.931 0.010 4.186
50 1.249 2.918 0.010 4.176
51 1.250 2.930 0.010 4.190
52 1.249 2.918 0.010 4.177
53 1.247 2.923 0.010 4.179
54 1.250 2.924 0.010 4.183
55 1.332 2.847 0.020 4.199
56 1.334 2.827 0.014 4.175
57 1.331 2.840 0.019 4.191
58 1.333 2.830 0.018 4.181
59 0.144 0.006 0.000 0.150
60 0.137 0.006 0.000 0.143
61 0.136 0.006 0.000 0.142
62 0.139 0.006 0.000 0.145
63 0.136 0.006 0.000 0.142
64 0.147 0.006 0.000 0.154
65 0.162 0.004 0.000 0.166
66 0.160 0.004 0.000 0.164
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 0.166 0.004 0.000 0.170
74 0.984 2.198 0.021 3.203
--------------------------------------------------
tot 55.32 90.49 4.17 149.97
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 0.001 -0.000 0.001
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 1280629. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 8303. 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): 1763.343
User time (sec): 1759.199
System time (sec): 4.144
Elapsed time (sec): 1763.293
Maximum memory used (kb): 2241456.
Average memory used (kb): N/A
Minor page faults: 239922
Major page faults: 0
Voluntary context switches: 18093