iterations/neb0_image02_iter9_OUTCAR.out output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.19 09:55:20
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.848 0.307 0.063- 13 2.36 3 2.38 24 2.38 19 2.38
2 0.848 0.385 0.445- 12 2.35 4 2.36 25 2.36 18 2.37
3 0.098 0.307 0.193- 4 2.36 1 2.38 22 2.38 10 2.38
4 0.098 0.383 0.318- 9 2.34 3 2.36 2 2.36 23 2.36
5 0.855 0.541 0.435- 51 1.66 6 2.35 27 2.36 18 2.39
6 0.103 0.537 0.308- 44 1.69 5 2.35 26 2.36 9 2.36
7 0.849 0.458 0.065- 13 2.34 16 2.35 30 2.36 9 2.36
8 0.844 0.229 0.442- 53 1.69 10 2.36 31 2.37 12 2.39
9 0.099 0.458 0.193- 4 2.34 6 2.36 28 2.36 7 2.36
10 0.094 0.228 0.314- 46 1.69 8 2.36 29 2.36 3 2.38
11 0.347 0.657 0.524- 78 1.61 76 1.63 43 1.64 74 1.69
12 0.848 0.307 0.564- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.849 0.383 0.939- 7 2.34 35 2.36 1 2.36 15 2.36
14 0.098 0.308 0.693- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.099 0.386 0.812- 14 2.36 33 2.36 13 2.36 20 2.37
16 0.850 0.537 0.949- 55 1.68 17 2.34 7 2.35 37 2.37
17 0.098 0.540 0.824- 48 1.66 16 2.34 36 2.36 20 2.38
18 0.850 0.464 0.562- 2 2.37 20 2.37 40 2.38 5 2.39
19 0.844 0.228 0.943- 57 1.69 41 2.36 21 2.36 1 2.38
20 0.099 0.464 0.693- 18 2.37 15 2.37 38 2.38 17 2.38
21 0.094 0.229 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.348 0.307 0.063- 33 2.36 24 2.38 3 2.38 39 2.38
23 0.349 0.385 0.444- 32 2.35 25 2.36 4 2.36 38 2.37
24 0.598 0.307 0.193- 25 2.36 22 2.38 1 2.38 31 2.38
25 0.599 0.383 0.318- 30 2.34 24 2.36 2 2.36 23 2.36
26 0.354 0.539 0.433- 43 1.66 27 2.35 6 2.36 38 2.38
27 0.605 0.538 0.308- 52 1.68 26 2.35 5 2.36 30 2.36
28 0.349 0.458 0.066- 33 2.34 36 2.35 9 2.36 30 2.37
29 0.344 0.229 0.442- 45 1.69 10 2.36 31 2.37 32 2.39
30 0.600 0.458 0.194- 25 2.34 27 2.36 7 2.36 28 2.37
31 0.594 0.228 0.314- 54 1.69 29 2.37 8 2.37 24 2.38
32 0.348 0.307 0.564- 23 2.35 14 2.37 34 2.37 29 2.39
33 0.349 0.383 0.939- 28 2.34 22 2.36 15 2.36 35 2.36
34 0.598 0.308 0.693- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.599 0.385 0.812- 34 2.36 13 2.36 33 2.36 40 2.37
36 0.348 0.537 0.950- 47 1.68 28 2.35 37 2.35 17 2.36
37 0.598 0.539 0.824- 56 1.65 36 2.35 16 2.37 40 2.38
38 0.350 0.463 0.563- 23 2.37 40 2.38 20 2.38 26 2.38
39 0.344 0.228 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.600 0.464 0.692- 35 2.37 38 2.38 18 2.38 37 2.38
41 0.594 0.229 0.815- 58 1.69 19 2.36 39 2.36 34 2.39
42 0.601 0.659 0.740- 77 1.60 75 1.62 56 1.64 74 1.69
43 0.357 0.593 0.520- 11 1.64 26 1.66
44 0.112 0.590 0.212- 59 1.01 6 1.69
45 0.333 0.178 0.541- 68 1.01 29 1.69
46 0.083 0.177 0.216- 61 1.00 10 1.69
47 0.361 0.589 0.046- 62 1.01 36 1.68
48 0.116 0.596 0.748- 63 1.01 17 1.66
49 0.333 0.177 0.041- 71 1.00 39 1.69
50 0.084 0.178 0.715- 65 1.01 21 1.69
51 0.847 0.595 0.520- 66 0.98 5 1.66
52 0.614 0.589 0.210- 67 1.01 27 1.68
53 0.833 0.178 0.542- 60 1.01 8 1.69
54 0.584 0.177 0.216- 69 1.00 31 1.69
55 0.862 0.589 0.044- 70 1.01 16 1.68
56 0.592 0.595 0.743- 42 1.64 37 1.65
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.583 0.178 0.715- 72 1.01 41 1.69
59 0.012 0.593 0.152- 44 1.01
60 0.933 0.175 0.602- 53 1.01
61 0.182 0.173 0.156- 46 1.00
62 0.261 0.593 0.106- 47 1.01
63 0.025 0.625 0.733- 48 1.01
64 0.932 0.173 0.101- 57 1.00
65 0.183 0.175 0.655- 50 1.01
66 0.942 0.621 0.521- 51 0.98
67 0.513 0.593 0.151- 52 1.01
68 0.433 0.174 0.602- 45 1.01
69 0.682 0.173 0.156- 54 1.00
70 0.762 0.593 0.105- 55 1.01
71 0.432 0.173 0.101- 49 1.00
72 0.683 0.175 0.655- 58 1.01
73 0.457 0.727 0.641- 74 1.03
74 0.468 0.687 0.634- 73 1.03 11 1.69 42 1.69
75 0.806 0.673 0.721- 42 1.62
76 0.377 0.681 0.386- 11 1.63
77 0.559 0.681 0.875- 42 1.60
78 0.143 0.669 0.544- 11 1.61
79 0.425 0.793 0.666- 80 1.71
80 0.572 0.779 0.552- 79 1.71
LATTYP: Found a simple orthorhombic cell.
ALAT = 7.6631000000
B/A-ratio = 1.4142135689
C/A-ratio = 3.3049549138
Lattice vectors:
A1 = ( -7.6631000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 10.8372600000)
A3 = ( 0.0000000000, 25.3262000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2103.2651
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
position of ions in fractional coordinates (direct lattice)
0.848033470 0.306844130 0.063246130
0.848372590 0.385077710 0.444652180
0.097865050 0.306826560 0.193131500
0.098262880 0.383009690 0.317993500
0.854710650 0.540831880 0.435130330
0.103290600 0.537157590 0.307986020
0.848843220 0.458081650 0.065328780
0.844365240 0.229007720 0.442046670
0.099050950 0.458185160 0.192982300
0.094385170 0.228354940 0.314163520
0.346985040 0.657339130 0.524077290
0.848001180 0.307457470 0.564291660
0.849137620 0.383269990 0.938982580
0.098004070 0.307701270 0.693410770
0.099154520 0.385729070 0.812131320
0.850122260 0.536684280 0.949373270
0.098240160 0.539758200 0.823854700
0.849955560 0.463946160 0.562440320
0.844378790 0.228265010 0.942786910
0.099087120 0.464320480 0.692657040
0.094386900 0.229094740 0.814997370
0.347832300 0.306811620 0.063291770
0.348704550 0.384746330 0.444247620
0.597955520 0.306783890 0.192922600
0.598773310 0.382978670 0.317694060
0.354467630 0.538808140 0.433159040
0.605497710 0.537682270 0.308155550
0.349438140 0.457971120 0.066003510
0.344485580 0.228866910 0.441993350
0.599857790 0.458463250 0.193699740
0.594448160 0.228297350 0.313948190
0.347960250 0.307268430 0.564314320
0.348862190 0.383259860 0.939205650
0.597999540 0.307576380 0.693339470
0.599020580 0.385416260 0.812458610
0.348371520 0.536548110 0.950467060
0.597623930 0.539331090 0.823616330
0.349507420 0.463179260 0.563155110
0.344268360 0.228243010 0.942858190
0.599858700 0.463764000 0.692378640
0.594315900 0.229031030 0.815055220
0.601408990 0.659143120 0.740159940
0.356767130 0.592685660 0.520266500
0.111836900 0.589521460 0.212248880
0.333475450 0.177683200 0.541429370
0.083330670 0.176700180 0.216045710
0.360984880 0.588739020 0.046134490
0.115993580 0.596174140 0.747788670
0.333343020 0.176636680 0.041102820
0.083556650 0.178168020 0.714838690
0.846515750 0.595225450 0.520357010
0.614464740 0.589046500 0.209751020
0.833455230 0.177905850 0.541697900
0.583568970 0.176619830 0.215874960
0.862050410 0.589245370 0.044274070
0.592061600 0.594513940 0.742681150
0.833571410 0.176671810 0.041074170
0.583438600 0.178095690 0.714938850
0.011935410 0.593280480 0.152032740
0.932719120 0.174635290 0.601897530
0.182320900 0.173197460 0.155874550
0.261431090 0.593299770 0.106298490
0.024705820 0.624522260 0.733231060
0.932431350 0.173285970 0.101418790
0.182902830 0.174752390 0.654778940
0.941907640 0.621058380 0.521349550
0.512809740 0.593223950 0.150974490
0.432613120 0.174401370 0.601694290
0.682464140 0.173173890 0.155582660
0.762266100 0.593235760 0.104814370
0.432372900 0.173174340 0.101262320
0.682760760 0.174773360 0.654810310
0.456694750 0.727370400 0.640649300
0.468197970 0.686790980 0.634253870
0.805746750 0.673226420 0.721319020
0.376581970 0.680725740 0.385650870
0.559026490 0.680872840 0.875435220
0.143078610 0.669325270 0.544311310
0.425304300 0.792855520 0.666069020
0.572064800 0.778506730 0.552250210
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
74 74
75 75
76 76
77 77
78 78
79 79
80 80
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 1 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.065247746 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.039484802 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.046137123 0.000000000 0.000000000 0.500000000
Length of vectors
0.065247746 0.039484802 0.046137123
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 4 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 0.000000 0.000000 1.000000
0.000000 0.000000 0.500000 1.000000
0.500000 0.000000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.065248 0.000000 0.000000 1.000000
0.000000 0.000000 0.046137 1.000000
0.065248 0.000000 0.046137 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 204
number of dos NEDOS = 301 number of ions NIONS = 80
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 272160
max r-space proj IRMAX = 2477 max aug-charges IRDMAX= 4525
dimension x,y,z NGX = 40 NGY = 126 NGZ = 54
dimension x,y,z NGXF= 80 NGYF= 252 NGZF= 108
support grid NGXF= 80 NGYF= 252 NGZF= 108
ions per type = 42 16 15 1 6
NGX,Y,Z is equivalent to a cutoff of 8.68, 8.27, 8.28 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.36, 16.54, 16.57 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 12.50 41.30 17.67*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 627.1 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050 -0.00050
ROPT = -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.134E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 28.09 16.00 1.00 14.00 19.00
Ionic Valenz
ZVAL = 4.00 6.00 1.00 5.00 7.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.32 0.75 0.72
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00
NELECT = 326.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.12E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 26.29 177.42
Fermi-wavevector in a.u.,A,eV,Ry = 0.879392 1.661811 10.521806 0.773331
Thomas-Fermi vector in A = 1.999610
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
non-spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 41
real space projection scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.06524775 0.00000000 0.00000000 0.250
0.00000000 0.00000000 0.04613712 0.250
0.06524775 0.00000000 0.04613712 0.250
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.50000000 0.00000000 0.00000000 0.250
0.00000000 0.00000000 0.50000000 0.250
0.50000000 0.00000000 0.50000000 0.250
position of ions in fractional coordinates (direct lattice)
0.84803347 0.30684413 0.06324613
0.84837259 0.38507771 0.44465218
0.09786505 0.30682656 0.19313150
0.09826288 0.38300969 0.31799350
0.85471065 0.54083188 0.43513033
0.10329060 0.53715759 0.30798602
0.84884322 0.45808165 0.06532878
0.84436524 0.22900772 0.44204667
0.09905095 0.45818516 0.19298230
0.09438517 0.22835494 0.31416352
0.34698504 0.65733913 0.52407729
0.84800118 0.30745747 0.56429166
0.84913762 0.38326999 0.93898258
0.09800407 0.30770127 0.69341077
0.09915452 0.38572907 0.81213132
0.85012226 0.53668428 0.94937327
0.09824016 0.53975820 0.82385470
0.84995556 0.46394616 0.56244032
0.84437879 0.22826501 0.94278691
0.09908712 0.46432048 0.69265704
0.09438690 0.22909474 0.81499737
0.34783230 0.30681162 0.06329177
0.34870455 0.38474633 0.44424762
0.59795552 0.30678389 0.19292260
0.59877331 0.38297867 0.31769406
0.35446763 0.53880814 0.43315904
0.60549771 0.53768227 0.30815555
0.34943814 0.45797112 0.06600351
0.34448558 0.22886691 0.44199335
0.59985779 0.45846325 0.19369974
0.59444816 0.22829735 0.31394819
0.34796025 0.30726843 0.56431432
0.34886219 0.38325986 0.93920565
0.59799954 0.30757638 0.69333947
0.59902058 0.38541626 0.81245861
0.34837152 0.53654811 0.95046706
0.59762393 0.53933109 0.82361633
0.34950742 0.46317926 0.56315511
0.34426836 0.22824301 0.94285819
0.59985870 0.46376400 0.69237864
0.59431590 0.22903103 0.81505522
0.60140899 0.65914312 0.74015994
0.35676713 0.59268566 0.52026650
0.11183690 0.58952146 0.21224888
0.33347545 0.17768320 0.54142937
0.08333067 0.17670018 0.21604571
0.36098488 0.58873902 0.04613449
0.11599358 0.59617414 0.74778867
0.33334302 0.17663668 0.04110282
0.08355665 0.17816802 0.71483869
0.84651575 0.59522545 0.52035701
0.61446474 0.58904650 0.20975102
0.83345523 0.17790585 0.54169790
0.58356897 0.17661983 0.21587496
0.86205041 0.58924537 0.04427407
0.59206160 0.59451394 0.74268115
0.83357141 0.17667181 0.04107417
0.58343860 0.17809569 0.71493885
0.01193541 0.59328048 0.15203274
0.93271912 0.17463529 0.60189753
0.18232090 0.17319746 0.15587455
0.26143109 0.59329977 0.10629849
0.02470582 0.62452226 0.73323106
0.93243135 0.17328597 0.10141879
0.18290283 0.17475239 0.65477894
0.94190764 0.62105838 0.52134955
0.51280974 0.59322395 0.15097449
0.43261312 0.17440137 0.60169429
0.68246414 0.17317389 0.15558266
0.76226610 0.59323576 0.10481437
0.43237290 0.17317434 0.10126232
0.68276076 0.17477336 0.65481031
0.45669475 0.72737040 0.64064930
0.46819797 0.68679098 0.63425387
0.80574675 0.67322642 0.72131902
0.37658197 0.68072574 0.38565087
0.55902649 0.68087284 0.87543522
0.14307861 0.66932527 0.54431131
0.42530430 0.79285552 0.66606902
0.57206480 0.77850673 0.55225021
position of ions in cartesian coordinates (Angst):
6.49856528 7.77119581 0.68541475
6.50116399 9.75255510 4.81881128
0.74994966 7.77075082 2.09301628
0.75299828 9.70018001 3.44617824
6.54973318 13.69721636 4.71562052
0.79152620 13.60416056 3.33772458
6.50477048 11.60146748 0.70798497
6.47045527 5.79989532 4.79057469
0.75903733 11.60408900 2.09139936
0.72328300 5.78336288 3.40467175
2.65898106 16.64790227 5.67956185
6.49831784 7.78672938 6.11537544
6.50702650 9.70677242 10.17599835
0.75101499 7.79290390 7.51467280
0.75983100 9.76905157 8.80127827
6.51457189 13.59217341 10.28860496
0.75282417 13.67002412 8.92832759
6.51329445 11.74999324 6.09531198
6.47055911 5.78108530 10.21722687
0.75931451 11.75947334 7.50650443
0.72329625 5.80209920 8.83233840
2.66547370 7.77037245 0.68590937
2.67215784 9.74416250 4.81442696
4.58219295 7.76967015 2.09075238
4.58845975 9.69939439 3.44293313
2.71632090 13.64596272 4.69425714
4.63998950 13.61744871 3.33956182
2.67777941 11.59866818 0.71529720
2.63982745 5.79632914 4.78999685
4.59677023 11.61113196 2.09917444
4.55531569 5.78190435 3.40233816
2.66645419 7.78194171 6.11562101
2.67336585 9.70651587 10.17841582
4.58253027 7.78974092 7.51390010
4.59035461 9.76112928 8.80482520
2.66960579 13.58872474 10.30045865
4.57965194 13.65920705 8.92574431
2.67831031 11.73057057 6.10305835
2.63816287 5.78052812 10.21799935
4.59677720 11.74537982 7.50348734
4.55430217 5.80048567 8.83296533
4.60865723 16.69359049 8.02130571
2.73394219 15.01047556 5.63826333
0.85701735 14.93033840 2.30019630
2.55545572 4.50004026 5.86761085
0.63857126 4.47514410 2.34134353
2.76626323 14.91052217 0.49997146
0.88887040 15.09882550 8.10398024
2.55444090 4.47353589 0.44544195
0.64030296 4.51231891 7.74689274
6.48693484 15.07479879 5.63924421
4.70870475 14.91830947 2.27312634
6.38685077 4.50567914 5.87052098
4.47194737 4.47310914 2.33949307
6.60597850 14.92334609 0.47980961
4.53702725 15.05677895 8.04862872
6.38774107 4.47442559 0.44513146
4.47094834 4.51048706 7.74797820
0.09146224 15.02554009 1.64761833
7.14751989 4.42284828 6.52292003
1.39714329 4.38643351 1.68925303
2.00337259 15.02602863 1.15198437
0.18932317 15.81677566 7.94621564
7.14531468 4.38867513 1.09910180
1.40160268 4.42581398 7.09600962
7.21793244 15.72904874 5.65000062
3.92971232 15.02410840 1.63614980
3.31515760 4.41692398 6.52071746
5.22979095 4.38583657 1.68608974
5.84132135 15.02440750 1.13590058
3.31331677 4.38584797 1.09740609
5.23206398 4.42634507 7.09634958
3.49969754 18.42152822 6.94288303
3.58784786 17.39380572 6.87357410
6.17451792 17.05026696 7.81712176
2.88578529 17.24019624 4.17939875
4.28387590 17.24392172 9.48731909
1.09642570 16.95146565 5.89884319
3.25914938 20.08001747 7.21836315
4.38378977 19.71661715 5.98487911
--------------------------------------------------------------------------------------------------------
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 810239. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9224. kBytes
fftplans : 75476. kBytes
grid : 187729. kBytes
one-center: 245. kBytes
wavefun : 507565. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 25 NGY = 83 NGZ = 35
(NGX = 80 NGY =252 NGZ =108)
gives a total of 72625 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 326.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2366
Maximum index for augmentation-charges 4213 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) : 0.2087351E+04 (-0.1160533E+05)
number of electron 326.0000000 magnetization
augmentation part 326.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22000.36439001
-Hartree energ DENC = -36187.69523989
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.58257109
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01435900
eigenvalues EBANDS = -535.00241625
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2087.35101684 eV
energy without entropy = 2087.33665784 energy(sigma->0) = 2087.34623050
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.2228637E+04 (-0.2140702E+04)
number of electron 326.0000000 magnetization
augmentation part 326.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22000.36439001
-Hartree energ DENC = -36187.69523989
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.58257109
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00665544
eigenvalues EBANDS = -2763.63147307
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.28574353 eV
energy without entropy = -141.29239897 energy(sigma->0) = -141.28796201
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.3215825E+03 (-0.3163209E+03)
number of electron 326.0000000 magnetization
augmentation part 326.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22000.36439001
-Hartree energ DENC = -36187.69523989
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.58257109
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03019175
eigenvalues EBANDS = -3085.17707695
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -462.86819460 eV
energy without entropy = -462.83800286 energy(sigma->0) = -462.85813069
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.1329632E+02 (-0.1324399E+02)
number of electron 326.0000000 magnetization
augmentation part 326.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22000.36439001
-Hartree energ DENC = -36187.69523989
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.58257109
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03082885
eigenvalues EBANDS = -3098.47276213
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -476.16451688 eV
energy without entropy = -476.13368803 energy(sigma->0) = -476.15424060
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2152
total energy-change (2. order) :-0.4631870E+00 (-0.4628690E+00)
number of electron 325.9999722 magnetization
augmentation part 12.3349013 magnetization
Broyden mixing:
rms(total) = 0.43190E+01 rms(broyden)= 0.43160E+01
rms(prec ) = 0.45239E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22000.36439001
-Hartree energ DENC = -36187.69523989
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.58257109
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03079685
eigenvalues EBANDS = -3098.93598109
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -476.62770385 eV
energy without entropy = -476.59690699 energy(sigma->0) = -476.61743823
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) : 0.2178969E+02 (-0.1489866E+02)
number of electron 325.9999715 magnetization
augmentation part 7.8823545 magnetization
Broyden mixing:
rms(total) = 0.40688E+01 rms(broyden)= 0.40670E+01
rms(prec ) = 0.44667E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5432
0.5432
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22000.36439001
-Hartree energ DENC = -36573.82793691
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.80002460
PAW double counting = 19921.46190279 -19253.02773474
entropy T*S EENTRO = 0.01803440
eigenvalues EBANDS = -2711.50856343
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -454.83800906 eV
energy without entropy = -454.85604346 energy(sigma->0) = -454.84402053
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) : 0.1908252E+01 (-0.4214259E+01)
number of electron 325.9999765 magnetization
augmentation part 9.6046901 magnetization
Broyden mixing:
rms(total) = 0.21913E+01 rms(broyden)= 0.21889E+01
rms(prec ) = 0.23315E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7611
1.1575 0.3648
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22000.36439001
-Hartree energ DENC = -36613.11481611
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.23149822
PAW double counting = 23554.26701724 -22883.81541086
entropy T*S EENTRO = -0.02134378
eigenvalues EBANDS = -2670.72296630
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -452.92975737 eV
energy without entropy = -452.90841360 energy(sigma->0) = -452.92264278
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) : 0.6926413E+01 (-0.9408850E+00)
number of electron 325.9999760 magnetization
augmentation part 9.6539647 magnetization
Broyden mixing:
rms(total) = 0.13179E+01 rms(broyden)= 0.13178E+01
rms(prec ) = 0.14596E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1191
0.4069 0.9454 2.0048
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22000.36439001
-Hartree energ DENC = -36658.29536929
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.04694211
PAW double counting = 29014.25026743 -28344.74289263
entropy T*S EENTRO = -0.01854837
eigenvalues EBANDS = -2622.49000780
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.00334433 eV
energy without entropy = -445.98479596 energy(sigma->0) = -445.99716154
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2064
total energy-change (2. order) :-0.1836543E+01 (-0.2856927E+01)
number of electron 325.9999736 magnetization
augmentation part 8.2529697 magnetization
Broyden mixing:
rms(total) = 0.18783E+01 rms(broyden)= 0.18727E+01
rms(prec ) = 0.20900E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9088
1.9259 0.9929 0.3581 0.3581
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22000.36439001
-Hartree energ DENC = -36682.78654620
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.62351535
PAW double counting = 34839.38591428 -34171.13612370
entropy T*S EENTRO = -0.09582070
eigenvalues EBANDS = -2605.07709053
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.83988729 eV
energy without entropy = -447.74406659 energy(sigma->0) = -447.80794706
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) : 0.2054228E+01 (-0.1433800E+01)
number of electron 325.9999749 magnetization
augmentation part 8.8351169 magnetization
Broyden mixing:
rms(total) = 0.10322E+01 rms(broyden)= 0.10290E+01
rms(prec ) = 0.10750E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7718
1.9421 0.9806 0.3861 0.2750 0.2750
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22000.36439001
-Hartree energ DENC = -36688.11757072
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.90652560
PAW double counting = 34627.49286102 -33958.70737673
entropy T*S EENTRO = 0.00655454
eigenvalues EBANDS = -2597.61291763
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.78565971 eV
energy without entropy = -445.79221425 energy(sigma->0) = -445.78784456
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) : 0.1252577E+00 (-0.2374030E-01)
number of electron 325.9999748 magnetization
augmentation part 8.8913384 magnetization
Broyden mixing:
rms(total) = 0.97506E+00 rms(broyden)= 0.97492E+00
rms(prec ) = 0.10168E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7838
1.9333 0.9452 0.5283 0.5283 0.3840 0.3840
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22000.36439001
-Hartree energ DENC = -36687.45034725
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.05503561
PAW double counting = 34646.96083618 -33978.14503400
entropy T*S EENTRO = 0.02420802
eigenvalues EBANDS = -2598.35136478
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.66040200 eV
energy without entropy = -445.68461002 energy(sigma->0) = -445.66847134
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) : 0.5156900E-01 (-0.3248864E-02)
number of electron 325.9999749 magnetization
augmentation part 8.8579728 magnetization
Broyden mixing:
rms(total) = 0.93346E+00 rms(broyden)= 0.93345E+00
rms(prec ) = 0.97859E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1970
2.3946 2.3946 1.0677 1.0677 0.5033 0.5033 0.4481
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22000.36439001
-Hartree energ DENC = -36687.92766718
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.30415071
PAW double counting = 34526.08513120 -33857.29869643
entropy T*S EENTRO = 0.02937737
eigenvalues EBANDS = -2598.04739289
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.60883300 eV
energy without entropy = -445.63821037 energy(sigma->0) = -445.61862546
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) :-0.5229561E+01 (-0.3821613E+01)
number of electron 325.9999715 magnetization
augmentation part 7.5054565 magnetization
Broyden mixing:
rms(total) = 0.28856E+01 rms(broyden)= 0.28818E+01
rms(prec ) = 0.33592E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0162
2.1656 2.1656 1.0438 1.0438 0.5111 0.5111 0.4259 0.2631
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22000.36439001
-Hartree energ DENC = -36666.93423558
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.35066750
PAW double counting = 33306.66333405 -32637.79927347
entropy T*S EENTRO = 0.02035409
eigenvalues EBANDS = -2626.38550431
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -450.83839351 eV
energy without entropy = -450.85874760 energy(sigma->0) = -450.84517820
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) : 0.6090098E+01 (-0.6443952E+00)
number of electron 325.9999745 magnetization
augmentation part 8.8077676 magnetization
Broyden mixing:
rms(total) = 0.52190E+00 rms(broyden)= 0.50787E+00
rms(prec ) = 0.56927E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9976
2.4758 2.4758 0.9062 0.9062 0.5209 0.5209 0.4458 0.3633 0.3633
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22000.36439001
-Hartree energ DENC = -36675.34272285
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.16334838
PAW double counting = 33404.99770778 -32735.68316946
entropy T*S EENTRO = 0.01349923
eigenvalues EBANDS = -2611.14322302
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.74829572 eV
energy without entropy = -444.76179495 energy(sigma->0) = -444.75279546
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.2590220E+00 (-0.2187063E-01)
number of electron 325.9999748 magnetization
augmentation part 8.8636780 magnetization
Broyden mixing:
rms(total) = 0.48954E+00 rms(broyden)= 0.48871E+00
rms(prec ) = 0.54559E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9326
2.0760 2.0760 1.0924 0.8603 0.8603 0.6865 0.4540 0.4540 0.3834 0.3834
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22000.36439001
-Hartree energ DENC = -36673.76484404
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.44009628
PAW double counting = 33557.49463115 -32888.12480546
entropy T*S EENTRO = 0.03162901
eigenvalues EBANDS = -2613.33028886
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.00731771 eV
energy without entropy = -445.03894672 energy(sigma->0) = -445.01786072
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) : 0.3599733E+00 (-0.4810108E-02)
number of electron 325.9999747 magnetization
augmentation part 8.8962724 magnetization
Broyden mixing:
rms(total) = 0.35183E+00 rms(broyden)= 0.35175E+00
rms(prec ) = 0.40727E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0004
2.3981 1.2047 1.2047 1.3766 1.3766 1.2636 0.4996 0.4996 0.4721 0.3546
0.3546
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22000.36439001
-Hartree energ DENC = -36681.06104016
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.25205152
PAW double counting = 34016.79009162 -33347.39023635
entropy T*S EENTRO = 0.02290689
eigenvalues EBANDS = -2605.50738217
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.64734444 eV
energy without entropy = -444.67025133 energy(sigma->0) = -444.65498007
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2064
total energy-change (2. order) : 0.2970243E+00 (-0.2366600E-02)
number of electron 325.9999748 magnetization
augmentation part 8.9328876 magnetization
Broyden mixing:
rms(total) = 0.30771E+00 rms(broyden)= 0.30768E+00
rms(prec ) = 0.36188E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0033
2.5601 1.3651 1.3651 1.4118 1.4118 1.0976 0.5359 0.5359 0.5203 0.5203
0.3581 0.3581
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22000.36439001
-Hartree energ DENC = -36686.20891781
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.11073008
PAW double counting = 34266.45816309 -33596.98900056
entropy T*S EENTRO = 0.00180313
eigenvalues EBANDS = -2599.96936227
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.35032012 eV
energy without entropy = -444.35212325 energy(sigma->0) = -444.35092117
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) : 0.9565630E-01 (-0.5507680E-02)
number of electron 325.9999750 magnetization
augmentation part 9.0741506 magnetization
Broyden mixing:
rms(total) = 0.23759E+00 rms(broyden)= 0.23630E+00
rms(prec ) = 0.25000E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9718
2.5070 1.6191 1.6191 1.1986 0.9460 0.9460 0.7789 0.7789 0.5118 0.5118
0.5022 0.3573 0.3573
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22000.36439001
-Hartree energ DENC = -36690.62781232
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.11807287
PAW double counting = 34387.66310335 -33718.15308422
entropy T*S EENTRO = -0.02231968
eigenvalues EBANDS = -2595.47888803
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.25466382 eV
energy without entropy = -444.23234414 energy(sigma->0) = -444.24722393
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.8046910E-02 (-0.2089081E-02)
number of electron 325.9999748 magnetization
augmentation part 8.9891281 magnetization
Broyden mixing:
rms(total) = 0.25743E+00 rms(broyden)= 0.25699E+00
rms(prec ) = 0.30551E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9949
2.5387 1.9474 1.9474 1.1864 0.9454 0.9454 0.9343 0.9343 0.5063 0.5063
0.4801 0.3574 0.3574 0.3422
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22000.36439001
-Hartree energ DENC = -36691.08065912
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.13651031
PAW double counting = 34519.03531744 -33849.53414998
entropy T*S EENTRO = -0.00910368
eigenvalues EBANDS = -2595.05688991
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.26271073 eV
energy without entropy = -444.25360705 energy(sigma->0) = -444.25967617
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2120
total energy-change (2. order) : 0.8296399E-01 (-0.1530072E-01)
number of electron 325.9999750 magnetization
augmentation part 9.1019025 magnetization
Broyden mixing:
rms(total) = 0.13355E+00 rms(broyden)= 0.13188E+00
rms(prec ) = 0.14191E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0687
2.4266 2.4266 2.5499 1.0409 1.0409 1.3469 0.8838 0.8838 0.9205 0.5113
0.5113 0.4869 0.3575 0.3575 0.2862
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22000.36439001
-Hartree energ DENC = -36696.08626413
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.06784315
PAW double counting = 34704.43697185 -34034.90263633
entropy T*S EENTRO = -0.01956617
eigenvalues EBANDS = -2589.92235933
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.17974674 eV
energy without entropy = -444.16018058 energy(sigma->0) = -444.17322469
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) : 0.2670482E-01 (-0.1714738E-02)
number of electron 325.9999751 magnetization
augmentation part 9.1603141 magnetization
Broyden mixing:
rms(total) = 0.12419E+00 rms(broyden)= 0.12319E+00
rms(prec ) = 0.12611E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0514
2.4992 2.4992 2.5263 1.3836 1.0486 1.0486 0.8189 0.8189 0.8228 0.8228
0.5053 0.5053 0.4795 0.3571 0.3571 0.3293
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22000.36439001
-Hartree energ DENC = -36700.21694266
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.02216886
PAW double counting = 34814.93147523 -34145.36099573
entropy T*S EENTRO = -0.02911059
eigenvalues EBANDS = -2585.74590125
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.15304192 eV
energy without entropy = -444.12393133 energy(sigma->0) = -444.14333839
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) : 0.1328564E-01 (-0.7016149E-03)
number of electron 325.9999751 magnetization
augmentation part 9.1504316 magnetization
Broyden mixing:
rms(total) = 0.79851E-01 rms(broyden)= 0.79840E-01
rms(prec ) = 0.81838E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0567
2.6482 2.6482 2.5089 1.3990 1.0872 1.0872 0.9267 0.9267 0.8790 0.8790
0.5099 0.5099 0.5001 0.3575 0.3575 0.4192 0.3201
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22000.36439001
-Hartree energ DENC = -36701.08578608
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.03382803
PAW double counting = 34824.22697799 -34154.65413674
entropy T*S EENTRO = -0.02256816
eigenvalues EBANDS = -2584.88433554
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.13975628 eV
energy without entropy = -444.11718812 energy(sigma->0) = -444.13223356
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.1900123E-02 (-0.1754352E-03)
number of electron 325.9999751 magnetization
augmentation part 9.1397610 magnetization
Broyden mixing:
rms(total) = 0.48904E-01 rms(broyden)= 0.48864E-01
rms(prec ) = 0.51632E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0845
2.7014 2.7014 2.4824 1.8931 1.0628 1.0628 0.9939 0.9939 0.9106 0.9106
0.6422 0.6422 0.5048 0.5048 0.4765 0.3571 0.3571 0.3230
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22000.36439001
-Hartree energ DENC = -36702.75843640
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.04404289
PAW double counting = 34833.47778893 -34163.90505031
entropy T*S EENTRO = -0.02039647
eigenvalues EBANDS = -2583.22586926
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.14165640 eV
energy without entropy = -444.12125993 energy(sigma->0) = -444.13485758
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.2929799E-02 (-0.1523387E-03)
number of electron 325.9999751 magnetization
augmentation part 9.1334806 magnetization
Broyden mixing:
rms(total) = 0.31574E-01 rms(broyden)= 0.31554E-01
rms(prec ) = 0.35377E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1185
2.6993 2.6993 2.3913 2.3913 1.1901 1.1901 1.0675 1.0675 0.9386 0.9386
0.7222 0.7222 0.7113 0.5062 0.5062 0.4732 0.3572 0.3572 0.3224
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22000.36439001
-Hartree energ DENC = -36704.69848702
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.06208031
PAW double counting = 34818.99729099 -34149.41902491
entropy T*S EENTRO = -0.01993346
eigenvalues EBANDS = -2581.31277633
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.14458620 eV
energy without entropy = -444.12465274 energy(sigma->0) = -444.13794171
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.1129369E-02 (-0.8782252E-04)
number of electron 325.9999751 magnetization
augmentation part 9.1328761 magnetization
Broyden mixing:
rms(total) = 0.26521E-01 rms(broyden)= 0.26519E-01
rms(prec ) = 0.30437E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1381
2.7705 2.7705 2.5212 2.5212 1.3023 1.3023 1.0682 1.0682 1.0181 1.0181
0.7181 0.7181 0.7216 0.7216 0.5054 0.5054 0.4747 0.3572 0.3572 0.3225
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22000.36439001
-Hartree energ DENC = -36705.35549648
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.07284503
PAW double counting = 34776.55324363 -34106.97282158
entropy T*S EENTRO = -0.02034165
eigenvalues EBANDS = -2580.66940874
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.14571557 eV
energy without entropy = -444.12537392 energy(sigma->0) = -444.13893502
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.7083700E-03 (-0.3610310E-04)
number of electron 325.9999751 magnetization
augmentation part 9.1296458 magnetization
Broyden mixing:
rms(total) = 0.24517E-01 rms(broyden)= 0.24516E-01
rms(prec ) = 0.28802E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1696
2.8216 2.8216 2.9653 2.4552 1.4505 1.4505 1.0642 1.0642 1.0287 1.0287
0.8766 0.8766 0.7291 0.7291 0.6782 0.5058 0.5058 0.4741 0.3572 0.3572
0.3225
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22000.36439001
-Hartree energ DENC = -36706.18449268
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.08194091
PAW double counting = 34753.03613233 -34083.45972772
entropy T*S EENTRO = -0.02030717
eigenvalues EBANDS = -2579.84623382
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.14642394 eV
energy without entropy = -444.12611677 energy(sigma->0) = -444.13965488
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.2862678E-03 (-0.1784433E-04)
number of electron 325.9999751 magnetization
augmentation part 9.1284064 magnetization
Broyden mixing:
rms(total) = 0.22440E-01 rms(broyden)= 0.22439E-01
rms(prec ) = 0.26642E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1824
3.1952 2.7941 2.7941 2.5523 1.9216 1.2649 1.0882 1.0882 1.0938 1.0938
0.9037 0.9037 0.7171 0.7171 0.6814 0.6814 0.5056 0.5056 0.4743 0.3572
0.3572 0.3225
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22000.36439001
-Hartree energ DENC = -36706.80954580
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.08830181
PAW double counting = 34742.38727567 -34072.81287107
entropy T*S EENTRO = -0.02042546
eigenvalues EBANDS = -2579.22570957
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.14671021 eV
energy without entropy = -444.12628475 energy(sigma->0) = -444.13990172
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1608
total energy-change (2. order) : 0.2383279E-03 (-0.6082434E-05)
number of electron 325.9999751 magnetization
augmentation part 9.1342223 magnetization
Broyden mixing:
rms(total) = 0.14120E-01 rms(broyden)= 0.14062E-01
rms(prec ) = 0.16279E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2073
3.2802 2.7114 2.7114 2.6173 2.3725 1.2920 1.2920 1.0625 1.0625 0.9709
0.9709 1.0518 0.7617 0.7617 0.7757 0.7757 0.7760 0.5057 0.5057 0.4743
0.3572 0.3572 0.3225
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22000.36439001
-Hartree energ DENC = -36707.40502354
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.08395649
PAW double counting = 34741.93087919 -34072.35618488
entropy T*S EENTRO = -0.02157913
eigenvalues EBANDS = -2578.62478423
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.14647188 eV
energy without entropy = -444.12489275 energy(sigma->0) = -444.13927884
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) : 0.1002189E-04 (-0.1235378E-04)
number of electron 325.9999751 magnetization
augmentation part 9.1330148 magnetization
Broyden mixing:
rms(total) = 0.13567E-01 rms(broyden)= 0.13566E-01
rms(prec ) = 0.16068E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2147
3.3721 2.6522 2.6522 2.8066 2.3594 1.3878 1.3878 1.0664 1.0664 1.2624
1.0537 1.0537 0.9004 0.9004 0.7237 0.7237 0.6303 0.6303 0.5057 0.5057
0.4743 0.3572 0.3572 0.3225
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22000.36439001
-Hartree energ DENC = -36707.86831603
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.08384834
PAW double counting = 34743.41948166 -34073.84621375
entropy T*S EENTRO = -0.02124286
eigenvalues EBANDS = -2578.16028344
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.14646186 eV
energy without entropy = -444.12521900 energy(sigma->0) = -444.13938091
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1664
total energy-change (2. order) : 0.3644796E-05 (-0.3555711E-05)
number of electron 325.9999751 magnetization
augmentation part 9.1330148 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22000.36439001
-Hartree energ DENC = -36708.14624507
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.08217814
PAW double counting = 34743.15863778 -34073.58471193
entropy T*S EENTRO = -0.02135480
eigenvalues EBANDS = -2577.88122654
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.14645821 eV
energy without entropy = -444.12510341 energy(sigma->0) = -444.13933994
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.5201 0.7089 0.7167
(the norm of the test charge is 1.0000)
1 -89.6899 2 -89.7336 3 -89.6904 4 -89.7013 5 -89.8256
6 -89.8343 7 -89.5547 8 -90.0327 9 -89.5648 10 -90.0250
11 -90.5060 12 -89.6636 13 -89.7051 14 -89.6666 15 -89.7440
16 -89.7986 17 -89.7935 18 -89.6778 19 -90.0222 20 -89.6771
21 -90.0302 22 -89.6880 23 -89.7419 24 -89.6899 25 -89.6958
26 -89.9626 27 -89.8144 28 -89.5341 29 -90.0348 30 -89.5476
31 -90.0266 32 -89.6667 33 -89.7038 34 -89.6692 35 -89.7501
36 -89.7670 37 -89.9508 38 -89.7076 39 -90.0212 40 -89.7086
41 -90.0321 42 -90.4725 43 -76.5756 44 -76.6523 45 -76.8194
46 -76.8235 47 -76.5689 48 -76.2650 49 -76.8220 50 -76.8193
51 -76.3671 52 -76.6176 53 -76.8170 54 -76.8210 55 -76.5982
56 -76.5469 57 -76.8228 58 -76.8173 59 -39.8526 60 -40.1238
61 -40.1575 62 -39.7772 63 -39.8328 64 -40.1540 65 -40.1280
66 -40.2139 67 -39.7713 68 -40.1306 69 -40.1528 70 -39.7558
71 -40.1559 72 -40.1240 73 -38.4353 74 -68.3127 75 -80.7714
76 -80.3008 77 -80.4715 78 -80.8568 79 -79.4364 80 -79.2530
E-fermi : -0.6901 XC(G=0): -5.5766 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.1444 2.00000
2 -25.0641 2.00000
3 -24.4875 2.00000
4 -24.2845 2.00000
5 -23.3387 2.00000
6 -21.5604 2.00000
7 -21.5172 2.00000
8 -21.4180 2.00000
9 -21.0285 2.00000
10 -21.0282 2.00000
11 -21.0249 2.00000
12 -21.0227 2.00000
13 -20.8559 2.00000
14 -20.7996 2.00000
15 -20.7560 2.00000
16 -20.6686 2.00000
17 -20.6100 2.00000
18 -20.5879 2.00000
19 -20.5379 2.00000
20 -20.5269 2.00000
21 -20.3359 2.00000
22 -20.2534 2.00000
23 -16.3736 2.00000
24 -12.2130 2.00000
25 -11.5362 2.00000
26 -11.2179 2.00000
27 -11.1365 2.00000
28 -10.8057 2.00000
29 -10.7926 2.00000
30 -10.5836 2.00000
31 -10.4824 2.00000
32 -10.2988 2.00000
33 -10.2775 2.00000
34 -10.1721 2.00000
35 -10.1525 2.00000
36 -10.0703 2.00000
37 -10.0571 2.00000
38 -9.9283 2.00000
39 -9.8880 2.00000
40 -9.8786 2.00000
41 -9.5804 2.00000
42 -9.5544 2.00000
43 -9.4830 2.00000
44 -9.4631 2.00000
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48 -9.0058 2.00000
49 -8.9312 2.00000
50 -8.7322 2.00000
51 -8.7024 2.00000
52 -8.5652 2.00000
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55 -8.2126 2.00000
56 -7.9900 2.00000
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60 -7.6438 2.00000
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62 -7.5107 2.00000
63 -7.4721 2.00000
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66 -6.9998 2.00000
67 -6.9575 2.00000
68 -6.9078 2.00000
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70 -6.8196 2.00000
71 -6.7527 2.00000
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73 -6.6781 2.00000
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78 -6.2269 2.00000
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80 -6.0971 2.00000
81 -5.9167 2.00000
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85 -5.6588 2.00000
86 -5.5743 2.00000
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91 -5.4025 2.00000
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93 -5.2090 2.00000
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95 -5.0116 2.00000
96 -4.9316 2.00000
97 -4.8639 2.00000
98 -4.8467 2.00000
99 -4.8443 2.00000
100 -4.7783 2.00000
101 -4.7368 2.00000
102 -4.6353 2.00000
103 -4.6307 2.00000
104 -4.5922 2.00000
105 -4.5568 2.00000
106 -4.5278 2.00000
107 -4.4858 2.00000
108 -4.4781 2.00000
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110 -4.3842 2.00000
111 -4.3663 2.00000
112 -4.3504 2.00000
113 -4.3222 2.00000
114 -4.2624 2.00000
115 -4.2529 2.00000
116 -4.2310 2.00000
117 -4.0887 2.00000
118 -4.0483 2.00000
119 -3.9775 2.00000
120 -3.9616 2.00000
121 -3.9372 2.00000
122 -3.9008 2.00000
123 -3.8395 2.00000
124 -3.6974 2.00000
125 -3.6119 2.00000
126 -3.6034 2.00000
127 -3.5712 2.00000
128 -3.5503 2.00000
129 -3.4930 2.00000
130 -3.4545 2.00000
131 -3.3868 2.00000
132 -3.3451 2.00000
133 -3.3238 2.00000
134 -3.2983 2.00000
135 -3.2767 2.00000
136 -3.0469 2.00000
137 -3.0038 2.00000
138 -2.5512 2.00000
139 -2.5033 2.00000
140 -2.4778 2.00000
141 -2.3973 2.00000
142 -2.3088 2.00000
143 -2.1834 2.00000
144 -2.1764 2.00000
145 -2.1682 2.00000
146 -2.1450 2.00000
147 -2.0972 2.00000
148 -2.0879 2.00000
149 -2.0736 2.00000
150 -2.0523 2.00000
151 -2.0102 2.00000
152 -1.9863 2.00000
153 -1.9202 2.00000
154 -1.8123 2.00000
155 -1.7973 2.00000
156 -1.7807 2.00000
157 -1.6524 2.00000
158 -1.6048 2.00000
159 -1.5060 2.00000
160 -1.2955 2.00016
161 -1.0764 2.01983
162 -0.8306 1.92128
163 -0.6268 0.49243
164 -0.5154 -0.01312
165 0.4531 -0.00000
166 0.7785 -0.00000
167 0.7863 -0.00000
168 0.8509 -0.00000
169 0.8547 -0.00000
170 0.8589 -0.00000
171 1.0295 -0.00000
172 1.0581 -0.00000
173 1.0954 -0.00000
174 1.1439 -0.00000
175 1.2015 -0.00000
176 1.3600 -0.00000
177 1.3739 -0.00000
178 1.5206 -0.00000
179 1.6859 -0.00000
180 1.7298 -0.00000
181 1.8423 -0.00000
182 1.8469 -0.00000
183 2.2182 -0.00000
184 2.2263 -0.00000
185 2.2930 -0.00000
186 2.3703 -0.00000
187 2.3867 -0.00000
188 2.4212 -0.00000
189 2.5448 -0.00000
190 2.5894 -0.00000
191 2.6078 -0.00000
192 2.6311 -0.00000
193 2.6691 -0.00000
194 2.6912 -0.00000
195 2.6939 -0.00000
196 2.9573 -0.00000
197 2.9644 -0.00000
198 3.0395 -0.00000
199 3.1318 -0.00000
200 3.3115 -0.00000
201 3.3291 -0.00000
202 3.3374 -0.00000
203 3.3391 -0.00000
204 3.3638 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.1424 2.00000
2 -25.0649 2.00000
3 -24.4870 2.00000
4 -24.2839 2.00000
5 -23.3381 2.00000
6 -21.4030 2.00000
7 -21.4013 2.00000
8 -21.3700 2.00000
9 -21.3683 2.00000
10 -21.2532 2.00000
11 -21.2349 2.00000
12 -20.7553 2.00000
13 -20.7089 2.00000
14 -20.7067 2.00000
15 -20.6687 2.00000
16 -20.6665 2.00000
17 -20.6583 2.00000
18 -20.6230 2.00000
19 -20.5377 2.00000
20 -20.4449 2.00000
21 -20.4042 2.00000
22 -20.3199 2.00000
23 -16.3731 2.00000
24 -11.6865 2.00000
25 -11.6780 2.00000
26 -11.0759 2.00000
27 -11.0406 2.00000
28 -10.8445 2.00000
29 -10.7910 2.00000
30 -10.6807 2.00000
31 -10.6672 2.00000
32 -10.6050 2.00000
33 -10.4870 2.00000
34 -10.4247 2.00000
35 -10.3588 2.00000
36 -10.2079 2.00000
37 -10.1567 2.00000
38 -10.1313 2.00000
39 -10.0887 2.00000
40 -9.6347 2.00000
41 -9.6136 2.00000
42 -9.5204 2.00000
43 -9.4508 2.00000
44 -9.3994 2.00000
45 -9.3249 2.00000
46 -9.2407 2.00000
47 -9.2380 2.00000
48 -9.1710 2.00000
49 -9.1281 2.00000
50 -8.5894 2.00000
51 -8.5467 2.00000
52 -8.5019 2.00000
53 -8.3066 2.00000
54 -8.2991 2.00000
55 -8.2133 2.00000
56 -8.1351 2.00000
57 -7.9287 2.00000
58 -7.8622 2.00000
59 -7.6642 2.00000
60 -7.4326 2.00000
61 -7.3917 2.00000
62 -7.3760 2.00000
63 -7.3257 2.00000
64 -7.2589 2.00000
65 -7.2196 2.00000
66 -7.0247 2.00000
67 -6.9986 2.00000
68 -6.8125 2.00000
69 -6.7523 2.00000
70 -6.7025 2.00000
71 -6.6024 2.00000
72 -6.5086 2.00000
73 -6.4894 2.00000
74 -6.3380 2.00000
75 -6.2210 2.00000
76 -5.9851 2.00000
77 -5.8840 2.00000
78 -5.8426 2.00000
79 -5.7994 2.00000
80 -5.7929 2.00000
81 -5.7371 2.00000
82 -5.7148 2.00000
83 -5.6632 2.00000
84 -5.6304 2.00000
85 -5.5854 2.00000
86 -5.4946 2.00000
87 -5.4711 2.00000
88 -5.3795 2.00000
89 -5.2997 2.00000
90 -5.2828 2.00000
91 -5.2598 2.00000
92 -5.2258 2.00000
93 -5.2009 2.00000
94 -5.1617 2.00000
95 -5.1027 2.00000
96 -5.0425 2.00000
97 -4.9876 2.00000
98 -4.8879 2.00000
99 -4.8610 2.00000
100 -4.8284 2.00000
101 -4.8106 2.00000
102 -4.7845 2.00000
103 -4.7602 2.00000
104 -4.7287 2.00000
105 -4.7111 2.00000
106 -4.6381 2.00000
107 -4.5628 2.00000
108 -4.5252 2.00000
109 -4.4811 2.00000
110 -4.4237 2.00000
111 -4.3979 2.00000
112 -4.3679 2.00000
113 -4.3387 2.00000
114 -4.3204 2.00000
115 -4.2343 2.00000
116 -4.1747 2.00000
117 -4.1472 2.00000
118 -4.1346 2.00000
119 -4.0466 2.00000
120 -4.0348 2.00000
121 -3.9206 2.00000
122 -3.8939 2.00000
123 -3.8233 2.00000
124 -3.7867 2.00000
125 -3.7511 2.00000
126 -3.7045 2.00000
127 -3.6967 2.00000
128 -3.6721 2.00000
129 -3.6399 2.00000
130 -3.5437 2.00000
131 -3.5206 2.00000
132 -3.4827 2.00000
133 -3.3073 2.00000
134 -3.2669 2.00000
135 -3.2040 2.00000
136 -3.1802 2.00000
137 -3.1081 2.00000
138 -3.1019 2.00000
139 -2.9473 2.00000
140 -2.9377 2.00000
141 -2.9270 2.00000
142 -2.8714 2.00000
143 -2.7568 2.00000
144 -2.7110 2.00000
145 -2.5571 2.00000
146 -2.5274 2.00000
147 -2.4796 2.00000
148 -2.1804 2.00000
149 -2.1778 2.00000
150 -2.0770 2.00000
151 -2.0679 2.00000
152 -2.0506 2.00000
153 -2.0234 2.00000
154 -2.0072 2.00000
155 -1.8956 2.00000
156 -1.8869 2.00000
157 -1.8274 2.00000
158 -1.7784 2.00000
159 -1.7573 2.00000
160 -1.7027 2.00000
161 -1.6797 2.00000
162 -1.5548 2.00000
163 -1.5312 2.00000
164 -0.6256 0.48416
165 0.5235 -0.00000
166 0.5280 -0.00000
167 0.9913 -0.00000
168 0.9946 -0.00000
169 1.7004 -0.00000
170 1.7107 -0.00000
171 1.7626 -0.00000
172 1.7711 -0.00000
173 1.7814 -0.00000
174 1.7969 -0.00000
175 1.9447 -0.00000
176 1.9468 -0.00000
177 2.1383 -0.00000
178 2.1475 -0.00000
179 2.3394 -0.00000
180 2.3464 -0.00000
181 2.4114 -0.00000
182 2.4156 -0.00000
183 2.5113 -0.00000
184 2.5210 -0.00000
185 2.5386 -0.00000
186 2.5483 -0.00000
187 2.5511 -0.00000
188 2.5614 -0.00000
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190 2.7583 -0.00000
191 2.7911 -0.00000
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195 3.4858 -0.00000
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198 3.5752 -0.00000
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200 3.6449 -0.00000
201 3.6608 -0.00000
202 3.6707 -0.00000
203 3.7698 -0.00000
204 3.7847 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.1438 2.00000
2 -25.0634 2.00000
3 -24.4872 2.00000
4 -24.2842 2.00000
5 -23.3382 2.00000
6 -21.5436 2.00000
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10 -21.0278 2.00000
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106 -4.5901 2.00000
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120 -4.0070 2.00000
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128 -3.4131 2.00000
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130 -3.2837 2.00000
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135 -2.9986 2.00000
136 -2.9841 2.00000
137 -2.8260 2.00000
138 -2.8008 2.00000
139 -2.6736 2.00000
140 -2.6151 2.00000
141 -2.5800 2.00000
142 -2.5404 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 27938.00552-33329.84898 27392.14210 39.28652 -37.67974 -124.00818
Hartree 32376.83639-27077.15504 31415.94549 40.78112 -49.66241 -82.08416
E(xc) -1327.62235 -1329.04776 -1327.00723 0.06687 -0.02612 -0.16717
Local -64565.02514 56131.15973-63038.09287 -95.63429 94.37997 185.65474
n-local 897.12640 908.01876 909.05188 -3.18416 2.29370 0.26096
augment -26.20931 -17.98156 -25.82684 1.86837 -1.33506 4.79842
Kinetic 4557.90658 4549.74635 4506.72347 17.19229 -8.00155 13.98013
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.4252426 -20.5518509 -22.5073348 0.3767143 -0.0312087 -1.5652409
in kB -3.3709604 -15.6555203 -17.1451242 0.2869648 -0.0237734 -1.1923335
external PRESSURE = -12.0572016 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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0.404E+02 -.857E+02 0.311E+02 -.455E+02 0.866E+02 -.356E+02 0.512E+01 -.887E+00 0.449E+01 0.113E-04 0.249E-01 0.624E-03
-.411E+02 0.108E+03 -.307E+02 0.464E+02 -.109E+03 0.354E+02 -.527E+01 0.809E+00 -.466E+01 0.957E-04 -.186E-01 0.209E-03
-.416E+02 0.109E+03 0.311E+02 0.469E+02 -.110E+03 -.358E+02 -.530E+01 0.858E+00 0.470E+01 0.607E-04 -.187E-01 -.209E-03
0.415E+02 -.851E+02 -.290E+02 -.466E+02 0.861E+02 0.334E+02 0.508E+01 -.103E+01 -.447E+01 0.225E-03 0.252E-01 0.455E-03
0.383E+02 -.120E+03 -.934E+01 -.422E+02 0.124E+03 0.855E+01 0.473E+01 -.522E+01 0.122E+01 0.201E-03 0.290E-01 -.322E-02
-.415E+02 0.109E+03 -.311E+02 0.468E+02 -.110E+03 0.358E+02 -.528E+01 0.836E+00 -.471E+01 0.494E-04 -.187E-01 0.757E-04
-.412E+02 0.108E+03 0.305E+02 0.465E+02 -.109E+03 -.352E+02 -.527E+01 0.835E+00 0.466E+01 0.752E-04 -.187E-01 -.485E-04
-.404E+02 -.116E+03 0.178E+02 0.462E+02 0.121E+03 -.176E+02 -.585E+01 -.555E+01 -.246E+00 -.111E-02 0.298E-01 0.223E-02
0.379E+02 -.824E+02 0.292E+02 -.431E+02 0.833E+02 -.335E+02 0.516E+01 -.958E+00 0.435E+01 -.520E-05 0.256E-01 0.839E-03
-.412E+02 0.108E+03 -.309E+02 0.464E+02 -.109E+03 0.355E+02 -.527E+01 0.813E+00 -.467E+01 0.104E-03 -.187E-01 0.213E-03
-.415E+02 0.109E+03 0.312E+02 0.468E+02 -.110E+03 -.359E+02 -.529E+01 0.847E+00 0.470E+01 0.127E-03 -.187E-01 -.245E-03
0.344E+02 -.844E+02 -.330E+02 -.394E+02 0.853E+02 0.374E+02 0.502E+01 -.919E+00 -.442E+01 -.565E-03 0.252E-01 0.475E-03
-.416E+02 0.109E+03 -.311E+02 0.469E+02 -.110E+03 0.358E+02 -.530E+01 0.850E+00 -.470E+01 0.447E-05 -.188E-01 0.273E-04
-.411E+02 0.108E+03 0.306E+02 0.464E+02 -.109E+03 -.352E+02 -.527E+01 0.818E+00 0.466E+01 0.593E-04 -.187E-01 -.711E-04
0.151E+02 -.134E+03 -.144E+02 -.157E+02 0.141E+03 0.148E+02 0.545E+00 -.682E+01 -.429E+00 0.145E-01 0.790E-01 -.161E-01
0.100E+02 -.474E+03 -.107E+02 -.954E+01 0.473E+03 0.104E+02 -.476E+00 -.589E+00 0.423E+00 0.229E-01 0.269E+00 -.286E-01
-.210E+03 -.744E+03 -.567E+02 0.251E+03 0.756E+03 0.507E+02 -.407E+02 -.131E+02 0.609E+01 -.428E-01 0.221E+00 -.494E-01
-.358E+02 -.763E+03 0.328E+03 0.420E+02 0.781E+03 -.369E+03 -.607E+01 -.184E+02 0.419E+02 0.368E-01 0.220E+00 0.836E-01
0.498E+02 -.776E+03 -.329E+03 -.598E+02 0.793E+03 0.372E+03 0.100E+02 -.173E+02 -.433E+02 -.129E-01 0.198E+00 -.756E-01
0.209E+03 -.738E+03 0.456E+02 -.250E+03 0.750E+03 -.391E+02 0.405E+02 -.121E+02 -.643E+01 0.329E-01 0.215E+00 0.234E-01
0.162E+03 -.770E+03 -.186E+03 -.170E+03 0.779E+03 0.195E+03 0.816E+01 -.918E+01 -.887E+01 0.231E+00 -.438E-01 -.262E+00
-.194E+03 -.716E+03 0.231E+03 0.204E+03 0.717E+03 -.241E+03 -.934E+01 -.334E+00 0.102E+02 -.189E+00 0.109E+00 0.218E+00
-----------------------------------------------------------------------------------------------
-.833E+02 0.168E+01 0.891E+01 0.227E-12 0.102E-11 0.114E-12 0.832E+02 -.440E+01 -.881E+01 0.993E-01 0.270E+01 -.121E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.49857 7.77120 0.68541 -0.001862 -0.001729 -0.000296
6.50116 9.75256 4.81881 -0.000458 -0.005683 0.007072
0.74995 7.77075 2.09302 0.001189 -0.002062 -0.001466
0.75300 9.70018 3.44618 -0.005288 0.000023 -0.003661
6.54973 13.69722 4.71562 -0.001904 0.114190 0.074232
0.79153 13.60416 3.33772 -0.001274 0.026700 -0.022055
6.50477 11.60147 0.70798 -0.004298 -0.000848 0.003210
6.47046 5.79990 4.79057 0.001557 0.001041 -0.002435
0.75904 11.60409 2.09140 0.005487 -0.002921 -0.005163
0.72328 5.78336 3.40467 0.001063 -0.003947 0.002207
2.65898 16.64790 5.67956 -0.064469 0.333233 -0.895542
6.49832 7.78673 6.11538 0.006571 0.000958 0.003786
6.50703 9.70677 10.17600 0.000579 0.001833 0.006159
0.75101 7.79290 7.51467 0.005536 -0.003090 0.005156
0.75983 9.76905 8.80128 -0.000561 -0.016495 -0.016782
6.51457 13.59217 10.28860 -0.118442 0.035963 0.031500
0.75282 13.67002 8.92833 0.004701 0.400998 -0.133820
6.51329 11.74999 6.09531 -0.004047 -0.010193 0.010840
6.47056 5.78109 10.21723 0.004461 -0.001779 -0.006161
0.75931 11.75947 7.50650 -0.015414 -0.073508 -0.011035
0.72330 5.80210 8.83234 0.005015 -0.000029 -0.002487
2.66547 7.77037 0.68591 0.001614 -0.001933 -0.000041
2.67216 9.74416 4.81443 -0.005495 -0.002453 0.005101
4.58219 7.76967 2.09075 -0.001493 -0.001254 0.000203
4.58846 9.69939 3.44293 0.000465 0.002213 -0.001721
2.71632 13.64596 4.69426 0.025098 0.228563 0.095790
4.63999 13.61745 3.33956 0.011770 -0.002742 -0.065448
2.67778 11.59867 0.71530 0.015521 0.008828 0.006831
2.63983 5.79633 4.79000 0.002058 -0.000732 -0.003452
4.59677 11.61113 2.09917 0.000076 -0.028058 -0.019884
4.55532 5.78190 3.40234 0.001308 -0.000609 0.003972
2.66645 7.78194 6.11562 0.001394 -0.000894 0.003822
2.67337 9.70652 10.17842 -0.001299 0.003060 0.010866
4.58253 7.78974 7.51390 0.004476 0.000540 -0.000431
4.59035 9.76113 8.80483 -0.000705 0.000179 -0.006803
2.66961 13.58872 10.30046 0.023665 0.008355 0.017269
4.57965 13.65921 8.92574 -0.026516 0.076017 0.015943
2.67831 11.73057 6.10306 0.000536 0.005318 0.027182
2.63816 5.78053 10.21800 0.002543 -0.002286 -0.005059
4.59678 11.74538 7.50349 0.000922 0.012143 0.001071
4.55430 5.80049 8.83297 0.003694 -0.000555 0.000017
4.60866 16.69359 8.02131 0.185252 -0.014577 0.221931
2.73394 15.01048 5.63826 0.308934 0.208227 -0.067688
0.85702 14.93034 2.30020 -0.016143 -0.025584 0.021495
2.55546 4.50004 5.86761 0.003939 0.004094 0.000271
0.63857 4.47514 2.34134 0.000678 -0.000003 -0.003156
2.76626 14.91052 0.49997 0.010908 -0.043857 -0.024931
0.88887 15.09883 8.10398 -0.855941 1.017078 -0.275600
2.55444 4.47354 0.44544 0.001330 0.001347 0.000718
0.64030 4.51232 7.74689 0.000697 -0.002556 -0.000762
6.48693 15.07480 5.63924 0.017757 -0.019707 -0.044098
4.70870 14.91831 2.27313 -0.035949 -0.021591 0.071776
6.38685 4.50568 5.87052 0.001703 0.002246 0.000514
4.47195 4.47311 2.33949 0.000731 0.005235 0.000139
6.60598 14.92335 0.47981 0.033250 -0.037885 -0.031668
4.53703 15.05678 8.04863 -0.053751 0.180624 -0.085806
6.38774 4.47443 0.44513 0.000547 0.003723 0.001325
4.47095 4.51049 7.74798 0.001694 -0.000081 -0.001077
0.09146 15.02554 1.64762 0.002449 -0.003982 0.004826
7.14752 4.42285 6.52292 0.001244 -0.002707 -0.001676
1.39714 4.38643 1.68925 0.001481 -0.001305 0.000338
2.00337 15.02603 1.15198 0.001319 0.003154 -0.008009
0.18932 15.81678 7.94622 0.876244 -1.264181 0.431753
7.14531 4.38868 1.09910 0.002236 -0.002793 -0.002540
1.40160 4.42581 7.09601 0.001182 -0.003442 0.000679
7.21793 15.72905 5.65000 -0.034263 -0.055516 -0.073467
3.92971 15.02411 1.63615 0.008566 0.000180 0.017503
3.31516 4.41692 6.52072 0.003344 -0.002000 -0.001471
5.22979 4.38584 1.68609 0.000635 -0.000778 0.004042
5.84132 15.02441 1.13590 -0.013010 0.010452 -0.005609
3.31332 4.38585 1.09741 0.001240 -0.001892 0.000119
5.23206 4.42635 7.09635 0.002021 -0.004232 0.001528
3.49970 18.42153 6.94288 -0.054603 0.303685 -0.025234
3.58785 17.39381 6.87357 0.017311 -1.582883 0.047475
6.17452 17.05027 7.81712 -0.077126 -0.044848 -0.008326
2.88579 17.24020 4.17940 0.134959 -0.459392 0.861135
4.28388 17.24392 9.48732 0.020585 -0.019163 -0.031494
1.09643 16.95147 5.89884 -0.567564 0.102276 0.076099
3.25915 20.08002 7.21836 0.331567 0.014238 -0.359525
4.38379 19.71662 5.98488 -0.143223 0.662042 0.159983
-----------------------------------------------------------------------------------
total drift: -0.006003 -0.022739 -0.020109
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.1464582125 eV
energy without entropy= -444.1251034081 energy(sigma->0) = -444.13933994
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 11.4 %
volume of typ 2: 1.2 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.724 0.926 0.057 1.707
2 0.724 0.925 0.061 1.710
3 0.724 0.926 0.057 1.707
4 0.723 0.932 0.062 1.718
5 0.704 0.924 0.163 1.791
6 0.709 0.929 0.151 1.789
7 0.726 0.940 0.059 1.725
8 0.706 0.915 0.148 1.770
9 0.726 0.939 0.059 1.724
10 0.706 0.917 0.148 1.772
11 0.626 0.940 0.467 2.033
12 0.725 0.926 0.057 1.708
13 0.723 0.931 0.062 1.716
14 0.725 0.925 0.057 1.708
15 0.724 0.923 0.060 1.707
16 0.710 0.929 0.151 1.790
17 0.704 0.923 0.166 1.794
18 0.726 0.920 0.056 1.701
19 0.706 0.918 0.149 1.772
20 0.726 0.920 0.056 1.701
21 0.706 0.916 0.148 1.770
22 0.724 0.926 0.057 1.707
23 0.723 0.926 0.061 1.710
24 0.724 0.926 0.057 1.707
25 0.723 0.932 0.062 1.718
26 0.704 0.916 0.163 1.783
27 0.709 0.927 0.151 1.787
28 0.726 0.941 0.059 1.726
29 0.706 0.915 0.148 1.770
30 0.726 0.939 0.059 1.724
31 0.706 0.917 0.148 1.771
32 0.725 0.927 0.057 1.709
33 0.723 0.931 0.062 1.716
34 0.725 0.926 0.057 1.708
35 0.723 0.924 0.060 1.708
36 0.710 0.928 0.152 1.789
37 0.703 0.914 0.166 1.784
38 0.725 0.922 0.056 1.702
39 0.706 0.918 0.149 1.772
40 0.725 0.920 0.056 1.700
41 0.706 0.916 0.148 1.770
42 0.627 0.947 0.476 2.050
43 1.236 2.967 0.005 4.208
44 1.247 2.934 0.009 4.190
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.247 2.935 0.009 4.191
48 1.240 2.930 0.008 4.179
49 1.247 2.932 0.009 4.188
50 1.247 2.933 0.009 4.188
51 1.244 2.940 0.010 4.194
52 1.247 2.935 0.009 4.191
53 1.247 2.932 0.009 4.188
54 1.247 2.931 0.009 4.188
55 1.247 2.933 0.009 4.190
56 1.234 2.973 0.005 4.213
57 1.247 2.932 0.009 4.188
58 1.247 2.932 0.009 4.188
59 0.137 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.137 0.006 0.000 0.143
63 0.135 0.005 0.000 0.141
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.146 0.006 0.000 0.152
67 0.136 0.006 0.000 0.142
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.136 0.006 0.000 0.142
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.144 0.005 0.000 0.149
74 0.961 2.266 0.008 3.235
75 1.472 3.752 0.005 5.229
76 1.475 3.737 0.005 5.217
77 1.474 3.750 0.006 5.229
78 1.471 3.762 0.005 5.238
79 1.502 3.550 0.003 5.055
80 1.503 3.544 0.003 5.050
--------------------------------------------------
tot 61.80 110.33 4.98 177.11
total amount of memory used by VASP MPI-rank0 810239. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9224. kBytes
fftplans : 75476. kBytes
grid : 187729. kBytes
one-center: 245. kBytes
wavefun : 507565. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 842.936
User time (sec): 841.116
System time (sec): 1.820
Elapsed time (sec): 843.028
Maximum memory used (kb): 1583316.
Average memory used (kb): N/A
Minor page faults: 184348
Major page faults: 0
Voluntary context switches: 9171