iterations/neb0_image05_iter5_OUTCAR.out output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.19 08:55:51
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 0.849 0.307 0.063- 13 2.36 24 2.38 3 2.38 19 2.38
2 0.849 0.385 0.444- 12 2.35 25 2.35 4 2.36 18 2.37
3 0.099 0.307 0.193- 4 2.36 1 2.38 22 2.38 10 2.38
4 0.099 0.383 0.318- 9 2.34 2 2.36 3 2.36 23 2.36
5 0.857 0.542 0.437- 51 1.65 6 2.36 27 2.36 18 2.38
6 0.103 0.537 0.307- 44 1.68 9 2.35 26 2.36 5 2.36
7 0.848 0.459 0.066- 13 2.34 16 2.35 9 2.36 30 2.36
8 0.845 0.229 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.099 0.458 0.192- 4 2.34 6 2.35 28 2.36 7 2.36
10 0.095 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38
11 0.345 0.656 0.522- 76 1.57 78 1.63 43 1.63 74 1.70
12 0.849 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.849 0.384 0.939- 7 2.34 35 2.36 1 2.36 15 2.36
14 0.099 0.309 0.694- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.100 0.387 0.813- 13 2.36 33 2.36 14 2.36 20 2.38
16 0.851 0.537 0.950- 55 1.68 7 2.35 17 2.36 37 2.38
17 0.101 0.541 0.822- 48 1.54 16 2.36 36 2.38 20 2.39
18 0.851 0.464 0.561- 2 2.37 20 2.38 40 2.38 5 2.38
19 0.845 0.229 0.943- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.100 0.465 0.692- 18 2.38 38 2.38 15 2.38 17 2.39
21 0.095 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.349 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 2.35 4 2.36 38 2.36
24 0.599 0.307 0.193- 25 2.36 1 2.38 22 2.38 31 2.38
25 0.600 0.384 0.318- 30 2.34 2 2.35 23 2.35 24 2.36
26 0.352 0.539 0.434- 43 1.65 6 2.36 27 2.36 38 2.37
27 0.606 0.540 0.311- 52 1.68 26 2.36 5 2.36 30 2.38
28 0.352 0.458 0.067- 33 2.34 36 2.35 9 2.36 30 2.37
29 0.345 0.229 0.442- 45 1.69 10 2.37 31 2.37 32 2.39
30 0.601 0.460 0.197- 25 2.34 7 2.36 28 2.37 27 2.38
31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38
32 0.348 0.308 0.565- 23 2.35 34 2.37 14 2.37 29 2.39
33 0.350 0.384 0.939- 28 2.34 35 2.36 22 2.36 15 2.36
34 0.599 0.308 0.693- 35 2.36 32 2.37 12 2.37 41 2.39
35 0.600 0.386 0.812- 13 2.36 33 2.36 34 2.36 40 2.38
36 0.351 0.537 0.952- 47 1.68 28 2.35 37 2.37 17 2.38
37 0.599 0.540 0.822- 56 1.65 36 2.37 16 2.38 40 2.38
38 0.350 0.463 0.562- 23 2.36 26 2.37 40 2.38 20 2.38
39 0.345 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.601 0.464 0.691- 35 2.38 38 2.38 18 2.38 37 2.38
41 0.595 0.229 0.815- 58 1.69 19 2.36 39 2.36 34 2.39
42 0.600 0.660 0.742- 77 1.59 75 1.59 56 1.63 74 1.71
43 0.340 0.591 0.525- 11 1.63 26 1.65
44 0.112 0.590 0.211- 59 1.01 6 1.68
45 0.334 0.178 0.541- 68 1.01 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.362 0.589 0.046- 62 1.01 36 1.68
48 0.115 0.597 0.766- 63 1.03 17 1.54
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.084 0.179 0.714- 65 1.01 21 1.69
51 0.858 0.593 0.529- 66 0.98 5 1.65
52 0.616 0.590 0.209- 67 1.01 27 1.68
53 0.834 0.178 0.541- 60 1.01 8 1.69
54 0.584 0.177 0.216- 69 1.00 31 1.69
55 0.862 0.590 0.044- 70 1.01 16 1.68
56 0.593 0.596 0.743- 42 1.63 37 1.65
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.584 0.179 0.715- 72 1.01 41 1.69
59 0.012 0.594 0.151- 44 1.01
60 0.933 0.175 0.601- 53 1.01
61 0.183 0.174 0.156- 46 1.00
62 0.262 0.594 0.107- 47 1.01
63 0.058 0.628 0.718- 48 1.03
64 0.933 0.174 0.101- 57 1.00
65 0.184 0.175 0.654- 50 1.01
66 0.947 0.621 0.528- 51 0.98
67 0.514 0.594 0.151- 52 1.01
68 0.433 0.175 0.601- 45 1.01
69 0.683 0.174 0.156- 54 1.00
70 0.763 0.594 0.105- 55 1.01
71 0.433 0.174 0.101- 49 1.00
72 0.683 0.175 0.655- 58 1.01
73 0.449 0.741 0.644-
74 0.463 0.686 0.634- 11 1.70 42 1.71
75 0.798 0.677 0.721- 42 1.59
76 0.334 0.681 0.389- 11 1.57
77 0.551 0.681 0.876- 42 1.59
78 0.144 0.667 0.563- 11 1.63
79 0.430 0.791 0.665-
80 0.560 0.728 0.510-
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)
0.848691580 0.307378760 0.062853510
0.849208260 0.385215790 0.444432900
0.098563880 0.307223150 0.192753790
0.098914690 0.383280900 0.317838800
0.857195160 0.541805200 0.437052290
0.103128380 0.537395900 0.306526620
0.847899880 0.458592400 0.066000710
0.845047310 0.229493820 0.442112690
0.099148290 0.458401390 0.192443470
0.094935280 0.228777770 0.313948510
0.345390120 0.655841520 0.521574670
0.848986670 0.307859190 0.564670890
0.849284760 0.383952930 0.938933180
0.098785190 0.308595130 0.694026510
0.099861860 0.386927560 0.812645740
0.851470370 0.537136610 0.949841680
0.101014610 0.541435650 0.821920630
0.850691940 0.464182880 0.561488080
0.845040440 0.228738260 0.942636330
0.100114970 0.465342450 0.691556280
0.095137200 0.229744540 0.814998880
0.348623790 0.307376370 0.062955290
0.349448040 0.384704540 0.443848930
0.598730060 0.307463400 0.192660410
0.599645920 0.383591580 0.317767890
0.352192110 0.539102070 0.434110780
0.605791310 0.540197870 0.310907700
0.351674440 0.458405890 0.067422650
0.344914230 0.229233140 0.442025520
0.600891380 0.460013840 0.196766420
0.595011330 0.228988030 0.313946670
0.348428320 0.307533410 0.564577010
0.350074750 0.384014730 0.939340940
0.598649280 0.308115860 0.693373000
0.599639100 0.386089750 0.812222540
0.350984250 0.536841770 0.951714370
0.599052750 0.540211150 0.821640850
0.350343190 0.463138220 0.562045310
0.345073930 0.228744510 0.942758600
0.600596050 0.464350630 0.691410360
0.595006770 0.229496210 0.814896410
0.600071100 0.660330630 0.741879590
0.339937440 0.591364850 0.525269990
0.112450940 0.589619790 0.210519390
0.334053840 0.177875170 0.540901430
0.083862380 0.177090280 0.216011320
0.362128050 0.589180620 0.046446220
0.115170920 0.597116540 0.766296380
0.334009320 0.177200610 0.041070480
0.084216130 0.179016170 0.714408680
0.858492170 0.593472940 0.529150070
0.616122920 0.590005280 0.208798470
0.833927060 0.178241590 0.541274040
0.584198880 0.177330910 0.215891220
0.861992530 0.589738910 0.044048040
0.593284240 0.595884830 0.742507180
0.834131230 0.177204070 0.040976920
0.584005150 0.178647530 0.714656250
0.012448740 0.593782610 0.150521710
0.933142610 0.174958310 0.601476130
0.182834930 0.173555410 0.155845650
0.262296080 0.593697080 0.106644500
0.058236260 0.627528390 0.717981260
0.933033950 0.173699570 0.101240940
0.183621270 0.175390900 0.654458740
0.947131570 0.621259430 0.528070690
0.513959790 0.594346630 0.150659550
0.433102220 0.174557270 0.601191720
0.683132800 0.173787740 0.155675080
0.762732900 0.593703640 0.105208030
0.433034710 0.173703160 0.101219290
0.683318230 0.175222160 0.654556240
0.448677580 0.740966320 0.644419530
0.462933420 0.686322970 0.633591680
0.798361640 0.676533990 0.721447660
0.333728490 0.681493300 0.389495640
0.550583980 0.680597000 0.876131460
0.143728500 0.666569970 0.562579160
0.430323850 0.790927560 0.664596600
0.560343000 0.727575410 0.510486580
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)
0.84869158 0.30737876 0.06285351
0.84920826 0.38521579 0.44443290
0.09856388 0.30722315 0.19275379
0.09891469 0.38328090 0.31783880
0.85719516 0.54180520 0.43705229
0.10312838 0.53739590 0.30652662
0.84789988 0.45859240 0.06600071
0.84504731 0.22949382 0.44211269
0.09914829 0.45840139 0.19244347
0.09493528 0.22877777 0.31394851
0.34539012 0.65584152 0.52157467
0.84898667 0.30785919 0.56467089
0.84928476 0.38395293 0.93893318
0.09878519 0.30859513 0.69402651
0.09986186 0.38692756 0.81264574
0.85147037 0.53713661 0.94984168
0.10101461 0.54143565 0.82192063
0.85069194 0.46418288 0.56148808
0.84504044 0.22873826 0.94263633
0.10011497 0.46534245 0.69155628
0.09513720 0.22974454 0.81499888
0.34862379 0.30737637 0.06295529
0.34944804 0.38470454 0.44384893
0.59873006 0.30746340 0.19266041
0.59964592 0.38359158 0.31776789
0.35219211 0.53910207 0.43411078
0.60579131 0.54019787 0.31090770
0.35167444 0.45840589 0.06742265
0.34491423 0.22923314 0.44202552
0.60089138 0.46001384 0.19676642
0.59501133 0.22898803 0.31394667
0.34842832 0.30753341 0.56457701
0.35007475 0.38401473 0.93934094
0.59864928 0.30811586 0.69337300
0.59963910 0.38608975 0.81222254
0.35098425 0.53684177 0.95171437
0.59905275 0.54021115 0.82164085
0.35034319 0.46313822 0.56204531
0.34507393 0.22874451 0.94275860
0.60059605 0.46435063 0.69141036
0.59500677 0.22949621 0.81489641
0.60007110 0.66033063 0.74187959
0.33993744 0.59136485 0.52526999
0.11245094 0.58961979 0.21051939
0.33405384 0.17787517 0.54090143
0.08386238 0.17709028 0.21601132
0.36212805 0.58918062 0.04644622
0.11517092 0.59711654 0.76629638
0.33400932 0.17720061 0.04107048
0.08421613 0.17901617 0.71440868
0.85849217 0.59347294 0.52915007
0.61612292 0.59000528 0.20879847
0.83392706 0.17824159 0.54127404
0.58419888 0.17733091 0.21589122
0.86199253 0.58973891 0.04404804
0.59328424 0.59588483 0.74250718
0.83413123 0.17720407 0.04097692
0.58400515 0.17864753 0.71465625
0.01244874 0.59378261 0.15052171
0.93314261 0.17495831 0.60147613
0.18283493 0.17355541 0.15584565
0.26229608 0.59369708 0.10664450
0.05823626 0.62752839 0.71798126
0.93303395 0.17369957 0.10124094
0.18362127 0.17539090 0.65445874
0.94713157 0.62125943 0.52807069
0.51395979 0.59434663 0.15065955
0.43310222 0.17455727 0.60119172
0.68313280 0.17378774 0.15567508
0.76273290 0.59370364 0.10520803
0.43303471 0.17370316 0.10121929
0.68331823 0.17522216 0.65455624
0.44867758 0.74096632 0.64441953
0.46293342 0.68632297 0.63359168
0.79836164 0.67653399 0.72144766
0.33372849 0.68149330 0.38949564
0.55058398 0.68059700 0.87613146
0.14372850 0.66656997 0.56257916
0.43032385 0.79092756 0.66459660
0.56034300 0.72757541 0.51048658
position of ions in cartesian coordinates (Angst):
6.50360845 7.78473595 0.68115983
6.50756782 9.75605214 4.81643489
0.75530487 7.78079494 2.08892294
0.75799316 9.70704873 3.44450171
6.56877223 13.72186686 4.73644930
0.79028309 13.61019604 3.32190868
6.49754157 11.61440284 0.71526685
6.47568204 5.81220638 4.79129017
0.75978326 11.60956528 2.08555992
0.72749854 5.79407156 3.40234163
2.64675903 16.60997350 5.65244031
6.50586975 7.79690342 6.11948525
6.50815404 9.72406870 10.17546299
0.75700079 7.81554198 7.52134574
0.76525142 9.79940477 8.80685317
6.52490259 13.60362921 10.29368124
0.77408506 13.71250756 8.90736757
6.51893741 11.75598846 6.08499231
6.47562940 5.79307092 10.21559499
0.76719103 11.78535596 7.49457521
0.72904588 5.81855617 8.83235476
2.67153897 7.78467542 0.68226285
2.67785528 9.74310412 4.81010626
4.58812832 7.78687956 2.08791095
4.59514665 9.71491707 3.44373324
2.69888336 13.65340685 4.70457139
4.64223939 13.68115930 3.36938758
2.69491640 11.60967925 0.73067679
2.64311224 5.80560435 4.79034549
4.60469073 11.65040251 2.13240885
4.55963132 5.79939665 3.40232169
2.67004106 7.78865265 6.11846785
2.68265782 9.72563385 10.17988200
4.58750930 7.80340389 7.51426348
4.59509439 9.77818623 8.80226684
2.68962741 13.59616204 10.31397607
4.59060113 13.68149563 8.90433552
2.68471490 11.72953119 6.09103116
2.64433603 5.79322921 10.21692007
4.60242759 11.76023693 7.49299384
4.55959638 5.81226691 8.83124427
4.59840485 16.72366560 8.03994201
2.60497460 14.97702446 5.69248745
0.86172280 14.93282873 2.28145336
2.55988798 4.50490213 5.86188943
0.64264580 4.48502385 2.34097084
2.77502346 14.92170622 0.50334976
0.88256628 15.12269292 8.30455311
2.55954682 4.48781809 0.44509147
0.64535663 4.53379932 7.74223261
6.57871135 15.03041437 5.73453689
4.72141155 14.94259172 2.26280331
6.39046645 4.51418216 5.86592750
4.47677444 4.49111809 2.33966928
6.60553496 14.93584558 0.47736006
4.54639646 15.09149838 8.04674336
6.39203103 4.48790572 0.44407754
4.47528986 4.52446307 7.74491559
0.09539594 15.03825714 1.63124291
7.15076513 4.43102915 6.51835320
1.40108235 4.39549902 1.68893983
2.01000109 15.03609099 1.15573417
0.44627028 15.89290951 7.78094959
7.14993246 4.39915005 1.09717439
1.40710815 4.44198501 7.09253952
7.25796393 15.73414058 5.72283937
3.93852527 15.05254162 1.63273671
3.31890562 4.42087233 6.51527098
5.23491496 4.40138306 1.68709132
5.84489849 15.03625713 1.14016678
3.31838829 4.39924097 1.09693976
5.23633593 4.43771147 7.09359616
3.43826116 18.76586121 6.98374200
3.54750509 17.38195280 6.86639777
6.11792508 17.13403514 7.81851587
2.55739479 17.25963561 4.22106552
4.21918010 17.23693574 9.49486443
1.10140587 16.88168437 6.09681663
3.29761469 20.03118957 7.20240615
4.29396444 18.42672035 5.53227579
--------------------------------------------------------------------------------------------------------
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 810217. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9202. 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 2351
Maximum index for augmentation-charges 4209 (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) : 0.2094824E+04 (-0.1160917E+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 = 23044.90116759
-Hartree energ DENC = -37224.63262713
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.00231473
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01430942
eigenvalues EBANDS = -535.54875231
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2094.82376518 eV
energy without entropy = 2094.80945576 energy(sigma->0) = 2094.81899538
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.2231912E+04 (-0.2140668E+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 = 23044.90116759
-Hartree energ DENC = -37224.63262713
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.00231473
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00875213
eigenvalues EBANDS = -2767.45479922
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -137.08783902 eV
energy without entropy = -137.09659115 energy(sigma->0) = -137.09075639
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.3258069E+03 (-0.3210878E+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 = 23044.90116759
-Hartree energ DENC = -37224.63262713
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.00231473
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02607495
eigenvalues EBANDS = -3093.22684108
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -462.89470796 eV
energy without entropy = -462.86863301 energy(sigma->0) = -462.88601631
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.1288838E+02 (-0.1283324E+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 = 23044.90116759
-Hartree energ DENC = -37224.63262713
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.00231473
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02605073
eigenvalues EBANDS = -3106.11524474
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.78308740 eV
energy without entropy = -475.75703668 energy(sigma->0) = -475.77440383
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2152
total energy-change (2. order) :-0.4853639E+00 (-0.4851162E+00)
number of electron 325.9999774 magnetization
augmentation part 12.2690354 magnetization
Broyden mixing:
rms(total) = 0.43284E+01 rms(broyden)= 0.43253E+01
rms(prec ) = 0.45225E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23044.90116759
-Hartree energ DENC = -37224.63262713
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.00231473
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02604051
eigenvalues EBANDS = -3106.60061890
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -476.26845134 eV
energy without entropy = -476.24241083 energy(sigma->0) = -476.25977117
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) : 0.2941844E+02 (-0.1487445E+02)
number of electron 325.9999810 magnetization
augmentation part 8.9596145 magnetization
Broyden mixing:
rms(total) = 0.30369E+01 rms(broyden)= 0.30341E+01
rms(prec ) = 0.31559E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7843
0.7843
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23044.90116759
-Hartree energ DENC = -37623.38477003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.74040190
PAW double counting = 20003.73302683 -19335.09693726
entropy T*S EENTRO = -0.06717275
eigenvalues EBANDS = -2698.55759894
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.85000847 eV
energy without entropy = -446.78283571 energy(sigma->0) = -446.82761755
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.2511423E-01 (-0.8137386E+01)
number of electron 325.9999808 magnetization
augmentation part 9.3425193 magnetization
Broyden mixing:
rms(total) = 0.16786E+01 rms(broyden)= 0.16758E+01
rms(prec ) = 0.17767E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8975
1.2193 0.5756
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23044.90116759
-Hartree energ DENC = -37650.13643357
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.44373105
PAW double counting = 25888.76655435 -25219.17486318
entropy T*S EENTRO = -0.02375633
eigenvalues EBANDS = -2674.53339681
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.87512270 eV
energy without entropy = -446.85136637 energy(sigma->0) = -446.86720392
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) : 0.2709754E+01 (-0.7350981E+00)
number of electron 325.9999802 magnetization
augmentation part 9.0088333 magnetization
Broyden mixing:
rms(total) = 0.98955E+00 rms(broyden)= 0.98652E+00
rms(prec ) = 0.10388E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9868
1.3671 1.1038 0.4896
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23044.90116759
-Hartree energ DENC = -37677.99237299
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.37487705
PAW double counting = 30579.12936417 -29910.03836646
entropy T*S EENTRO = 0.00695521
eigenvalues EBANDS = -2647.42886792
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.16536914 eV
energy without entropy = -444.17232435 energy(sigma->0) = -444.16768755
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2096
total energy-change (2. order) : 0.7540402E+00 (-0.9411681E+00)
number of electron 325.9999803 magnetization
augmentation part 9.0039671 magnetization
Broyden mixing:
rms(total) = 0.69606E+00 rms(broyden)= 0.69528E+00
rms(prec ) = 0.72591E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9616
1.6823 0.9696 0.5973 0.5973
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23044.90116759
-Hartree energ DENC = -37690.00554358
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.23953853
PAW double counting = 33199.70774829 -32530.73045582
entropy T*S EENTRO = -0.00768516
eigenvalues EBANDS = -2636.39797299
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.41132894 eV
energy without entropy = -443.40364378 energy(sigma->0) = -443.40876722
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) : 0.3093801E+00 (-0.3612054E+00)
number of electron 325.9999806 magnetization
augmentation part 9.3300891 magnetization
Broyden mixing:
rms(total) = 0.33968E+00 rms(broyden)= 0.33570E+00
rms(prec ) = 0.37396E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0171
2.1676 0.8875 0.8875 0.5715 0.5715
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23044.90116759
-Hartree energ DENC = -37698.32590298
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.30746292
PAW double counting = 34305.52184341 -33636.16417852
entropy T*S EENTRO = -0.02968716
eigenvalues EBANDS = -2629.19452835
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.10194888 eV
energy without entropy = -443.07226172 energy(sigma->0) = -443.09205316
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2208
total energy-change (2. order) :-0.1973491E+00 (-0.2747184E+00)
number of electron 325.9999800 magnetization
augmentation part 9.0674122 magnetization
Broyden mixing:
rms(total) = 0.47708E+00 rms(broyden)= 0.47419E+00
rms(prec ) = 0.52101E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0076
2.2183 1.1057 1.1057 0.6767 0.4696 0.4696
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23044.90116759
-Hartree energ DENC = -37711.67729240
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.02626545
PAW double counting = 35442.91206722 -34773.69426616
entropy T*S EENTRO = 0.01934913
eigenvalues EBANDS = -2617.66846297
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.29929793 eV
energy without entropy = -443.31864707 energy(sigma->0) = -443.30574765
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) : 0.1885216E+00 (-0.1531076E+00)
number of electron 325.9999805 magnetization
augmentation part 9.1114946 magnetization
Broyden mixing:
rms(total) = 0.47523E+00 rms(broyden)= 0.47069E+00
rms(prec ) = 0.50754E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9169
2.1994 1.2115 1.1156 0.7498 0.5015 0.5015 0.1390
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23044.90116759
-Hartree energ DENC = -37716.07771360
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.34779215
PAW double counting = 35428.95778792 -34759.63155864
entropy T*S EENTRO = -0.06511010
eigenvalues EBANDS = -2613.42501586
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.11077634 eV
energy without entropy = -443.04566624 energy(sigma->0) = -443.08907298
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.1927906E-01 (-0.7371013E-01)
number of electron 325.9999804 magnetization
augmentation part 9.2475705 magnetization
Broyden mixing:
rms(total) = 0.23461E+00 rms(broyden)= 0.23134E+00
rms(prec ) = 0.25674E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9231
1.9488 1.9488 0.8408 0.8408 0.7824 0.4587 0.4587 0.1061
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23044.90116759
-Hartree energ DENC = -37717.78797450
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.31130367
PAW double counting = 35368.67834354 -34699.28022402
entropy T*S EENTRO = -0.02300154
eigenvalues EBANDS = -2611.81154433
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.13005540 eV
energy without entropy = -443.10705386 energy(sigma->0) = -443.12238822
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2200
total energy-change (2. order) : 0.2774106E-01 (-0.9818910E-02)
number of electron 325.9999803 magnetization
augmentation part 9.1959472 magnetization
Broyden mixing:
rms(total) = 0.14284E+00 rms(broyden)= 0.14145E+00
rms(prec ) = 0.15476E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0356
2.3965 2.3965 0.9005 0.9005 0.9203 0.7769 0.4596 0.4596 0.1103
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23044.90116759
-Hartree energ DENC = -37716.33370337
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.34559565
PAW double counting = 35240.43279238 -34571.01004651
entropy T*S EENTRO = 0.00311009
eigenvalues EBANDS = -2613.32310437
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.10231433 eV
energy without entropy = -443.10542443 energy(sigma->0) = -443.10335103
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) : 0.1668349E-03 (-0.6772426E-02)
number of electron 325.9999805 magnetization
augmentation part 9.2269844 magnetization
Broyden mixing:
rms(total) = 0.11943E+00 rms(broyden)= 0.11882E+00
rms(prec ) = 0.13917E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9752
2.4222 2.4222 0.8547 0.8547 0.8171 0.8171 0.4786 0.4786 0.4967 0.1101
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23044.90116759
-Hartree energ DENC = -37715.95128195
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.49793608
PAW double counting = 35130.69126040 -34461.20922146
entropy T*S EENTRO = -0.01037794
eigenvalues EBANDS = -2613.90350443
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.10214750 eV
energy without entropy = -443.09176956 energy(sigma->0) = -443.09868819
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) : 0.8351754E-02 (-0.2267042E-02)
number of electron 325.9999804 magnetization
augmentation part 9.1952789 magnetization
Broyden mixing:
rms(total) = 0.74871E-01 rms(broyden)= 0.74510E-01
rms(prec ) = 0.84823E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8918
2.4232 2.4232 0.8506 0.8506 0.8058 0.8058 0.4869 0.4869 0.4538 0.1116
0.1116
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23044.90116759
-Hartree energ DENC = -37715.51859474
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.52109699
PAW double counting = 35121.68806461 -34452.21127225
entropy T*S EENTRO = 0.00182788
eigenvalues EBANDS = -2614.35796003
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.09379575 eV
energy without entropy = -443.09562363 energy(sigma->0) = -443.09440504
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.6248736E-03 (-0.1415991E-03)
number of electron 325.9999804 magnetization
augmentation part 9.1958392 magnetization
Broyden mixing:
rms(total) = 0.66538E-01 rms(broyden)= 0.66525E-01
rms(prec ) = 0.76460E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9030
2.4400 2.4400 0.8478 0.8478 0.8428 0.8428 0.5193 0.5193 0.4803 0.4803
0.4659 0.1101
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23044.90116759
-Hartree energ DENC = -37715.47818630
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.52171190
PAW double counting = 35121.01220448 -34451.53502541
entropy T*S EENTRO = -0.00033584
eigenvalues EBANDS = -2614.39783124
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.09442062 eV
energy without entropy = -443.09408478 energy(sigma->0) = -443.09430867
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.8947855E-03 (-0.9666893E-04)
number of electron 325.9999804 magnetization
augmentation part 9.1995499 magnetization
Broyden mixing:
rms(total) = 0.70555E-01 rms(broyden)= 0.70549E-01
rms(prec ) = 0.81699E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0300
2.5606 2.3995 1.3116 1.3116 1.0311 1.0311 0.7506 0.7506 0.7005 0.4712
0.4712 0.4908 0.1101
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23044.90116759
-Hartree energ DENC = -37715.58585705
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.53800189
PAW double counting = 35118.22146482 -34448.74233537
entropy T*S EENTRO = -0.00111158
eigenvalues EBANDS = -2614.30851991
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.09531541 eV
energy without entropy = -443.09420383 energy(sigma->0) = -443.09494488
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.1034265E-02 (-0.1080370E-02)
number of electron 325.9999804 magnetization
augmentation part 9.1744697 magnetization
Broyden mixing:
rms(total) = 0.61726E-01 rms(broyden)= 0.61448E-01
rms(prec ) = 0.64765E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0023
2.5242 2.5242 1.0128 1.0128 1.2268 0.8815 0.8815 0.9276 0.6843 0.6843
0.6272 0.4675 0.4675 0.1101
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23044.90116759
-Hartree energ DENC = -37714.18847293
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.60240281
PAW double counting = 35122.97950428 -34453.50392573
entropy T*S EENTRO = -0.00686987
eigenvalues EBANDS = -2615.76203002
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.09634967 eV
energy without entropy = -443.08947980 energy(sigma->0) = -443.09405971
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) : 0.1074048E-02 (-0.1090131E-02)
number of electron 325.9999804 magnetization
augmentation part 9.1566006 magnetization
Broyden mixing:
rms(total) = 0.34486E-01 rms(broyden)= 0.34160E-01
rms(prec ) = 0.38347E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9985
2.6187 2.6187 1.4391 0.9420 0.9420 0.9135 0.9135 0.7384 0.7384 0.7774
0.7774 0.4706 0.4706 0.5065 0.1101
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23044.90116759
-Hartree energ DENC = -37713.60692240
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.59719004
PAW double counting = 35109.45625176 -34439.98257346
entropy T*S EENTRO = -0.01234372
eigenvalues EBANDS = -2616.32991963
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.09527562 eV
energy without entropy = -443.08293190 energy(sigma->0) = -443.09116105
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.3608417E-02 (-0.5500733E-03)
number of electron 325.9999804 magnetization
augmentation part 9.1636524 magnetization
Broyden mixing:
rms(total) = 0.82773E-01 rms(broyden)= 0.82303E-01
rms(prec ) = 0.88936E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9704
2.6465 2.5351 1.0223 1.0223 1.4086 0.8616 0.8616 0.8395 0.8395 0.7638
0.7638 0.4727 0.4727 0.4841 0.4217 0.1101
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23044.90116759
-Hartree energ DENC = -37712.79665731
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.57329700
PAW double counting = 35081.93481906 -34412.45358198
entropy T*S EENTRO = -0.03018375
eigenvalues EBANDS = -2617.10961886
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.09888404 eV
energy without entropy = -443.06870029 energy(sigma->0) = -443.08882279
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) : 0.1722925E-02 (-0.2647775E-03)
number of electron 325.9999804 magnetization
augmentation part 9.1743992 magnetization
Broyden mixing:
rms(total) = 0.20019E-01 rms(broyden)= 0.19548E-01
rms(prec ) = 0.21348E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9849
2.7729 2.2597 2.0746 0.9784 0.9784 0.8903 0.8903 0.9278 0.9278 0.6717
0.6717 0.6300 0.6300 0.4681 0.4681 0.1101 0.3939
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23044.90116759
-Hartree energ DENC = -37712.86372579
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.56120162
PAW double counting = 35078.81663246 -34409.33572274
entropy T*S EENTRO = -0.01718506
eigenvalues EBANDS = -2617.04140340
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.09716111 eV
energy without entropy = -443.07997605 energy(sigma->0) = -443.09143276
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) :-0.3114046E-02 (-0.8146048E-04)
number of electron 325.9999804 magnetization
augmentation part 9.1695753 magnetization
Broyden mixing:
rms(total) = 0.46982E-01 rms(broyden)= 0.46920E-01
rms(prec ) = 0.50535E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0508
2.9143 2.4653 2.4653 1.0918 1.0918 1.0091 1.0091 0.9288 0.9288 0.9558
0.6880 0.6880 0.7736 0.4702 0.4702 0.5281 0.1101 0.3256
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23044.90116759
-Hartree energ DENC = -37712.42505084
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.57709598
PAW double counting = 35091.60426483 -34422.12847326
entropy T*S EENTRO = -0.02356231
eigenvalues EBANDS = -2617.48759136
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.10027516 eV
energy without entropy = -443.07671285 energy(sigma->0) = -443.09242106
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) :-0.1615426E-02 (-0.7223196E-04)
number of electron 325.9999804 magnetization
augmentation part 9.1708893 magnetization
Broyden mixing:
rms(total) = 0.34932E-01 rms(broyden)= 0.34904E-01
rms(prec ) = 0.37874E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0736
3.4421 2.4349 2.4349 1.0803 1.0803 1.2106 1.2106 1.0458 0.8881 0.8881
0.6552 0.6552 0.7286 0.7286 0.4702 0.4702 0.5306 0.1101 0.3338
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23044.90116759
-Hartree energ DENC = -37711.93712486
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.57675245
PAW double counting = 35100.04778296 -34430.57644775
entropy T*S EENTRO = -0.02171094
eigenvalues EBANDS = -2617.97418425
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.10189059 eV
energy without entropy = -443.08017965 energy(sigma->0) = -443.09465361
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.1365233E-02 (-0.1776247E-03)
number of electron 325.9999804 magnetization
augmentation part 9.1759687 magnetization
Broyden mixing:
rms(total) = 0.21918E-01 rms(broyden)= 0.21353E-01
rms(prec ) = 0.22969E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0447
3.4870 2.4420 2.4420 1.0755 1.0755 1.2066 1.2066 0.8945 0.8945 0.9363
0.6581 0.6581 0.6999 0.6527 0.6527 0.4699 0.4699 0.5251 0.1101 0.3379
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23044.90116759
-Hartree energ DENC = -37711.61108645
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.56226264
PAW double counting = 35093.24858034 -34423.77671888
entropy T*S EENTRO = -0.01043909
eigenvalues EBANDS = -2618.29889617
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.10325582 eV
energy without entropy = -443.09281673 energy(sigma->0) = -443.09977612
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) :-0.6894042E-03 (-0.2715411E-04)
number of electron 325.9999804 magnetization
augmentation part 9.1775531 magnetization
Broyden mixing:
rms(total) = 0.13295E-01 rms(broyden)= 0.13283E-01
rms(prec ) = 0.14129E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0922
3.3805 2.2443 2.2443 1.7227 1.7227 1.0778 1.0778 0.9338 0.9338 0.8804
0.8804 1.0002 0.6635 0.6635 0.7991 0.7991 0.4701 0.4701 0.5266 0.1101
0.3360
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23044.90116759
-Hartree energ DENC = -37711.50258080
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.55867333
PAW double counting = 35090.34575388 -34420.87255509
entropy T*S EENTRO = -0.01258112
eigenvalues EBANDS = -2618.40369723
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.10394522 eV
energy without entropy = -443.09136411 energy(sigma->0) = -443.09975152
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1752
total energy-change (2. order) :-0.3859060E-03 (-0.1656674E-04)
number of electron 325.9999804 magnetization
augmentation part 9.1768543 magnetization
Broyden mixing:
rms(total) = 0.67204E-02 rms(broyden)= 0.67021E-02
rms(prec ) = 0.72616E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1999
5.6104 2.7597 2.1497 2.1497 1.0799 1.0799 1.1680 1.1680 0.9433 0.9433
0.8665 0.8665 0.8481 0.6759 0.6759 0.7501 0.7501 0.4701 0.4701 0.5262
0.1101 0.3360
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23044.90116759
-Hartree energ DENC = -37711.28186128
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.56036480
PAW double counting = 35096.12939358 -34426.65484128
entropy T*S EENTRO = -0.01347889
eigenvalues EBANDS = -2618.62694985
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.10433113 eV
energy without entropy = -443.09085224 energy(sigma->0) = -443.09983817
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1768
total energy-change (2. order) :-0.5049982E-03 (-0.9576412E-05)
number of electron 325.9999804 magnetization
augmentation part 9.1760866 magnetization
Broyden mixing:
rms(total) = 0.33949E-02 rms(broyden)= 0.33701E-02
rms(prec ) = 0.36851E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2107
5.8969 2.7705 2.2189 2.2189 1.0797 1.0797 1.1771 1.1771 0.9934 0.9934
1.0074 0.8769 0.8769 0.6713 0.6713 0.7443 0.7443 0.7359 0.4701 0.4701
0.5256 0.1101 0.3360
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23044.90116759
-Hartree energ DENC = -37711.04787139
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.56159589
PAW double counting = 35098.69978375 -34429.22600992
entropy T*S EENTRO = -0.01413661
eigenvalues EBANDS = -2618.86123965
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.10483613 eV
energy without entropy = -443.09069952 energy(sigma->0) = -443.10012393
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1176
total energy-change (2. order) :-0.1303874E-03 (-0.1855479E-05)
number of electron 325.9999804 magnetization
augmentation part 9.1756347 magnetization
Broyden mixing:
rms(total) = 0.29805E-02 rms(broyden)= 0.29782E-02
rms(prec ) = 0.32302E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2095
6.0549 2.7791 2.2006 2.0046 1.0783 1.0783 1.3212 1.0583 1.0583 1.1556
1.1556 0.8997 0.8997 0.7816 0.7816 0.6696 0.6696 0.7348 0.7348 0.4701
0.4701 0.5258 0.1101 0.3360
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23044.90116759
-Hartree energ DENC = -37710.98411493
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.56231484
PAW double counting = 35098.23754460 -34428.76400800
entropy T*S EENTRO = -0.01402326
eigenvalues EBANDS = -2618.92572155
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.10496652 eV
energy without entropy = -443.09094326 energy(sigma->0) = -443.10029210
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1016
total energy-change (2. order) :-0.5977759E-04 (-0.9985986E-06)
number of electron 325.9999804 magnetization
augmentation part 9.1750177 magnetization
Broyden mixing:
rms(total) = 0.17290E-02 rms(broyden)= 0.17238E-02
rms(prec ) = 0.18528E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2972
6.9520 2.7425 2.4281 2.4281 2.0132 1.0781 1.0781 1.1503 1.1503 1.0192
1.0192 0.8918 0.8918 1.0228 0.9626 0.6715 0.6715 0.7872 0.7872 0.7731
0.4701 0.4701 0.5259 0.1101 0.3360
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23044.90116759
-Hartree energ DENC = -37710.93858861
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.56348558
PAW double counting = 35098.51143213 -34429.03831258
entropy T*S EENTRO = -0.01424411
eigenvalues EBANDS = -2618.97184052
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.10502629 eV
energy without entropy = -443.09078219 energy(sigma->0) = -443.10027826
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1288
total energy-change (2. order) :-0.8707250E-04 (-0.2317095E-05)
number of electron 325.9999804 magnetization
augmentation part 9.1743567 magnetization
Broyden mixing:
rms(total) = 0.18944E-02 rms(broyden)= 0.18653E-02
rms(prec ) = 0.20123E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3093
7.2455 3.0716 2.5128 2.3291 1.9239 1.0780 1.0780 1.2341 1.2341 0.9945
0.9945 1.1208 1.1208 0.9091 0.9091 0.6724 0.6724 0.7599 0.7599 0.7544
0.7544 0.4701 0.4701 0.5258 0.1101 0.3360
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23044.90116759
-Hartree energ DENC = -37710.83565459
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.56442066
PAW double counting = 35097.92186727 -34428.44887898
entropy T*S EENTRO = -0.01496471
eigenvalues EBANDS = -2619.07494482
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.10511337 eV
energy without entropy = -443.09014866 energy(sigma->0) = -443.10012513
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 960
total energy-change (2. order) :-0.1530836E-04 (-0.4003482E-06)
number of electron 325.9999804 magnetization
augmentation part 9.1743526 magnetization
Broyden mixing:
rms(total) = 0.48783E-03 rms(broyden)= 0.48211E-03
rms(prec ) = 0.52692E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3197
7.3612 3.1020 2.5588 2.5588 1.7977 1.0780 1.0780 1.3435 1.3435 1.0056
1.0056 1.1568 1.1568 0.9229 0.9229 0.8931 0.7939 0.7939 0.6719 0.6719
0.7509 0.7509 0.1101 0.4701 0.4701 0.5258 0.3360
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23044.90116759
-Hartree energ DENC = -37710.81419006
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.56393339
PAW double counting = 35097.89556133 -34428.42274203
entropy T*S EENTRO = -0.01465275
eigenvalues EBANDS = -2619.09608034
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.10512867 eV
energy without entropy = -443.09047592 energy(sigma->0) = -443.10024442
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 968
total energy-change (2. order) :-0.1018201E-04 (-0.1258502E-06)
number of electron 325.9999804 magnetization
augmentation part 9.1744383 magnetization
Broyden mixing:
rms(total) = 0.25159E-03 rms(broyden)= 0.25015E-03
rms(prec ) = 0.27352E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3502
7.5013 3.3541 2.5910 2.5910 1.9444 1.9444 1.0780 1.0780 1.2515 1.2515
1.0191 1.0191 1.0673 0.9668 0.9668 0.9233 0.9233 0.1101 0.6718 0.6718
0.7781 0.7781 0.7622 0.7622 0.4701 0.4701 0.5259 0.3360
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23044.90116759
-Hartree energ DENC = -37710.78282897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.56307868
PAW double counting = 35097.43672799 -34427.96380367
entropy T*S EENTRO = -0.01462846
eigenvalues EBANDS = -2619.12672622
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.10513886 eV
energy without entropy = -443.09051040 energy(sigma->0) = -443.10026270
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 944
total energy-change (2. order) :-0.7160124E-05 (-0.8238920E-07)
number of electron 325.9999804 magnetization
augmentation part 9.1744383 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23044.90116759
-Hartree energ DENC = -37710.75998977
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.56262830
PAW double counting = 35097.37177795 -34427.89874645
entropy T*S EENTRO = -0.01466259
eigenvalues EBANDS = -2619.14919525
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.10514602 eV
energy without entropy = -443.09048343 energy(sigma->0) = -443.10025849
--------------------------------------------------------------------------------------------------------
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 -89.7779 2 -89.8204 3 -89.7768 4 -89.7990 5 -89.9879
6 -89.9594 7 -89.6631 8 -90.1132 9 -89.6780 10 -90.1064
11 -91.0186 12 -89.7493 13 -89.8074 14 -89.7639 15 -89.8647
16 -89.9227 17 -89.9304 18 -89.7890 19 -90.1006 20 -89.7804
21 -90.1103 22 -89.7749 23 -89.8345 24 -89.7765 25 -89.7822
26 -90.1419 27 -90.0140 28 -89.6496 29 -90.1170 30 -89.6858
31 -90.1089 32 -89.7542 33 -89.8065 34 -89.7603 35 -89.8557
36 -89.9173 37 -90.1649 38 -89.8292 39 -90.0997 40 -89.8438
41 -90.1134 42 -90.9196 43 -77.0579 44 -76.8019 45 -76.8934
46 -76.8947 47 -76.7166 48 -76.8555 49 -76.8933 50 -76.8934
51 -76.6402 52 -76.8428 53 -76.8879 54 -76.8934 55 -76.7351
56 -76.9151 57 -76.8949 58 -76.8902 59 -39.9922 60 -40.1960
61 -40.2273 62 -39.9005 63 -40.3086 64 -40.2238 65 -40.1974
66 -40.5357 67 -39.9827 68 -40.2057 69 -40.2234 70 -39.8906
71 -40.2247 72 -40.1937 73 -36.3708 74 -69.8646 75 -81.1158
76 -80.9048 77 -80.8939 78 -81.0015 79 -76.7570 80 -79.2336
E-fermi : -0.7567 XC(G=0): -5.5387 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5210 2.00000
2 -25.4934 2.00000
3 -24.9265 2.00000
4 -24.8354 2.00000
5 -22.4413 2.00000
6 -21.6311 2.00000
7 -21.6063 2.00000
8 -21.5877 2.00000
9 -21.1474 2.00000
10 -21.1007 2.00000
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14 -21.0754 2.00000
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18 -20.9105 2.00000
19 -20.6614 2.00000
20 -20.6008 2.00000
21 -20.4219 2.00000
22 -20.0511 2.00000
23 -16.5098 2.00000
24 -12.3155 2.00000
25 -11.6593 2.00000
26 -11.3445 2.00000
27 -11.2423 2.00000
28 -11.0140 2.00000
29 -10.9596 2.00000
30 -10.6933 2.00000
31 -10.6831 2.00000
32 -10.6363 2.00000
33 -10.4986 2.00000
34 -10.3125 2.00000
35 -10.2888 2.00000
36 -10.1820 2.00000
37 -10.1695 2.00000
38 -10.1028 2.00000
39 -10.0195 2.00000
40 -9.9981 2.00000
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42 -9.6800 2.00000
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44 -9.6018 2.00000
45 -9.5776 2.00000
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48 -9.0806 2.00000
49 -9.0472 2.00000
50 -8.9570 2.00000
51 -8.8430 2.00000
52 -8.7167 2.00000
53 -8.6450 2.00000
54 -8.5314 2.00000
55 -8.3554 2.00000
56 -8.2603 2.00000
57 -8.1571 2.00000
58 -7.9805 2.00000
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60 -7.7530 2.00000
61 -7.6663 2.00000
62 -7.6115 2.00000
63 -7.5907 2.00000
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65 -7.3973 2.00000
66 -7.3217 2.00000
67 -7.2645 2.00000
68 -7.1239 2.00000
69 -7.0336 2.00000
70 -6.9653 2.00000
71 -6.9484 2.00000
72 -6.8471 2.00000
73 -6.7817 2.00000
74 -6.7583 2.00000
75 -6.7018 2.00000
76 -6.6603 2.00000
77 -6.5487 2.00000
78 -6.3843 2.00000
79 -6.3298 2.00000
80 -6.2192 2.00000
81 -6.1011 2.00000
82 -6.0574 2.00000
83 -5.9977 2.00000
84 -5.8969 2.00000
85 -5.8319 2.00000
86 -5.7887 2.00000
87 -5.6899 2.00000
88 -5.6653 2.00000
89 -5.6196 2.00000
90 -5.6081 2.00000
91 -5.4949 2.00000
92 -5.4718 2.00000
93 -5.4277 2.00000
94 -5.3626 2.00000
95 -5.1755 2.00000
96 -5.1507 2.00000
97 -5.0801 2.00000
98 -4.9994 2.00000
99 -4.9718 2.00000
100 -4.9466 2.00000
101 -4.9188 2.00000
102 -4.9137 2.00000
103 -4.8025 2.00000
104 -4.7656 2.00000
105 -4.7159 2.00000
106 -4.6733 2.00000
107 -4.6546 2.00000
108 -4.6264 2.00000
109 -4.6027 2.00000
110 -4.5624 2.00000
111 -4.5492 2.00000
112 -4.5202 2.00000
113 -4.4751 2.00000
114 -4.4370 2.00000
115 -4.3995 2.00000
116 -4.3621 2.00000
117 -4.3398 2.00000
118 -4.1899 2.00000
119 -4.1568 2.00000
120 -4.1410 2.00000
121 -4.0627 2.00000
122 -4.0461 2.00000
123 -4.0370 2.00000
124 -3.7937 2.00000
125 -3.7082 2.00000
126 -3.6814 2.00000
127 -3.6712 2.00000
128 -3.6151 2.00000
129 -3.5159 2.00000
130 -3.4800 2.00000
131 -3.4465 2.00000
132 -3.4211 2.00000
133 -3.4153 2.00000
134 -3.1453 2.00000
135 -3.1125 2.00000
136 -2.9294 2.00000
137 -2.7868 2.00000
138 -2.6210 2.00000
139 -2.5974 2.00000
140 -2.5151 2.00000
141 -2.3996 2.00000
142 -2.3009 2.00000
143 -2.2885 2.00000
144 -2.2813 2.00000
145 -2.2435 2.00000
146 -2.1965 2.00000
147 -2.1863 2.00000
148 -2.1719 2.00000
149 -2.1707 2.00000
150 -2.1261 2.00000
151 -2.0651 2.00000
152 -2.0158 2.00000
153 -1.9090 2.00000
154 -1.8864 2.00000
155 -1.8168 2.00000
156 -1.7041 2.00000
157 -1.6008 2.00000
158 -1.3714 2.00012
159 -1.1566 2.01601
160 -0.9435 2.03377
161 -0.9073 1.95402
162 -0.8907 1.89818
163 -0.7045 0.57425
164 -0.5914 0.00691
165 0.3564 -0.00000
166 0.6798 -0.00000
167 0.6878 -0.00000
168 0.7458 -0.00000
169 0.7493 -0.00000
170 0.7519 -0.00000
171 0.9193 -0.00000
172 0.9593 -0.00000
173 1.0055 -0.00000
174 1.0363 -0.00000
175 1.0895 -0.00000
176 1.2435 -0.00000
177 1.2713 -0.00000
178 1.4267 -0.00000
179 1.5596 -0.00000
180 1.6635 -0.00000
181 1.7344 -0.00000
182 1.7438 -0.00000
183 2.1074 -0.00000
184 2.1182 -0.00000
185 2.1877 -0.00000
186 2.2433 -0.00000
187 2.2717 -0.00000
188 2.3229 -0.00000
189 2.4502 -0.00000
190 2.4735 -0.00000
191 2.5044 -0.00000
192 2.5274 -0.00000
193 2.5544 -0.00000
194 2.5709 -0.00000
195 2.6229 -0.00000
196 2.8503 -0.00000
197 2.8619 -0.00000
198 2.9249 -0.00000
199 3.0339 -0.00000
200 3.1738 -0.00000
201 3.2063 -0.00000
202 3.2224 -0.00000
203 3.2375 -0.00000
204 3.2482 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.5119 2.00000
2 -25.5011 2.00000
3 -24.9264 2.00000
4 -24.8344 2.00000
5 -22.4406 2.00000
6 -21.4741 2.00000
7 -21.4725 2.00000
8 -21.4463 2.00000
9 -21.4409 2.00000
10 -21.4393 2.00000
11 -21.4126 2.00000
12 -21.1410 2.00000
13 -21.0797 2.00000
14 -20.9564 2.00000
15 -20.9046 2.00000
16 -20.7819 2.00000
17 -20.7797 2.00000
18 -20.7425 2.00000
19 -20.7395 2.00000
20 -20.5907 2.00000
21 -20.5795 2.00000
22 -20.0504 2.00000
23 -16.5091 2.00000
24 -11.7942 2.00000
25 -11.7817 2.00000
26 -11.2179 2.00000
27 -11.1828 2.00000
28 -11.0723 2.00000
29 -10.9278 2.00000
30 -10.7960 2.00000
31 -10.7837 2.00000
32 -10.7747 2.00000
33 -10.6882 2.00000
34 -10.5848 2.00000
35 -10.5380 2.00000
36 -10.3512 2.00000
37 -10.2865 2.00000
38 -10.2682 2.00000
39 -10.2441 2.00000
40 -9.8877 2.00000
41 -9.7919 2.00000
42 -9.7493 2.00000
43 -9.5923 2.00000
44 -9.5639 2.00000
45 -9.4986 2.00000
46 -9.4078 2.00000
47 -9.3922 2.00000
48 -9.3141 2.00000
49 -9.3115 2.00000
50 -8.9143 2.00000
51 -8.6598 2.00000
52 -8.6414 2.00000
53 -8.4171 2.00000
54 -8.4079 2.00000
55 -8.3521 2.00000
56 -8.2526 2.00000
57 -8.1969 2.00000
58 -8.0215 2.00000
59 -7.8943 2.00000
60 -7.5804 2.00000
61 -7.4778 2.00000
62 -7.4734 2.00000
63 -7.4449 2.00000
64 -7.4425 2.00000
65 -7.3757 2.00000
66 -7.3480 2.00000
67 -7.2779 2.00000
68 -7.2115 2.00000
69 -6.9732 2.00000
70 -6.8353 2.00000
71 -6.7175 2.00000
72 -6.6326 2.00000
73 -6.6096 2.00000
74 -6.4416 2.00000
75 -6.3680 2.00000
76 -6.2006 2.00000
77 -6.0909 2.00000
78 -6.0554 2.00000
79 -6.0230 2.00000
80 -5.9968 2.00000
81 -5.9386 2.00000
82 -5.8799 2.00000
83 -5.8431 2.00000
84 -5.8127 2.00000
85 -5.7670 2.00000
86 -5.7311 2.00000
87 -5.5978 2.00000
88 -5.5231 2.00000
89 -5.4314 2.00000
90 -5.4261 2.00000
91 -5.3787 2.00000
92 -5.3497 2.00000
93 -5.2974 2.00000
94 -5.2921 2.00000
95 -5.2851 2.00000
96 -5.2571 2.00000
97 -5.1647 2.00000
98 -5.1468 2.00000
99 -5.1102 2.00000
100 -5.0465 2.00000
101 -5.0069 2.00000
102 -4.9841 2.00000
103 -4.9207 2.00000
104 -4.9097 2.00000
105 -4.8391 2.00000
106 -4.8097 2.00000
107 -4.7857 2.00000
108 -4.6865 2.00000
109 -4.6301 2.00000
110 -4.5986 2.00000
111 -4.5928 2.00000
112 -4.5444 2.00000
113 -4.5108 2.00000
114 -4.4914 2.00000
115 -4.4149 2.00000
116 -4.3896 2.00000
117 -4.2807 2.00000
118 -4.2603 2.00000
119 -4.2281 2.00000
120 -4.1970 2.00000
121 -4.0776 2.00000
122 -4.0441 2.00000
123 -3.9301 2.00000
124 -3.9232 2.00000
125 -3.8844 2.00000
126 -3.8710 2.00000
127 -3.7916 2.00000
128 -3.7821 2.00000
129 -3.6406 2.00000
130 -3.6144 2.00000
131 -3.4250 2.00000
132 -3.3771 2.00000
133 -3.3296 2.00000
134 -3.2997 2.00000
135 -3.2225 2.00000
136 -3.1971 2.00000
137 -3.0616 2.00000
138 -3.0471 2.00000
139 -3.0327 2.00000
140 -2.9937 2.00000
141 -2.9305 2.00000
142 -2.8836 2.00000
143 -2.8412 2.00000
144 -2.7802 2.00000
145 -2.6258 2.00000
146 -2.6039 2.00000
147 -2.2790 2.00000
148 -2.2670 2.00000
149 -2.2108 2.00000
150 -2.1837 2.00000
151 -2.1518 2.00000
152 -2.1211 2.00000
153 -2.1147 2.00000
154 -1.9801 2.00000
155 -1.9683 2.00000
156 -1.8950 2.00000
157 -1.8460 2.00000
158 -1.8279 2.00000
159 -1.8010 2.00000
160 -1.6626 2.00000
161 -1.6580 2.00000
162 -0.9428 2.03264
163 -0.9015 1.93594
164 -0.7044 0.57415
165 0.4191 -0.00000
166 0.4351 -0.00000
167 0.8882 -0.00000
168 0.8903 -0.00000
169 1.5788 -0.00000
170 1.5920 -0.00000
171 1.6327 -0.00000
172 1.6615 -0.00000
173 1.6912 -0.00000
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FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
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Total -0.7058583 -20.0840049 -16.5115464 0.9373748 -0.3352742 -2.0148081
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VOLUME and BASIS-vectors are now :
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0.379E+02 -.835E+02 0.282E+02 -.431E+02 0.845E+02 -.326E+02 0.520E+01 -.984E+00 0.432E+01 0.377E-04 -.320E-03 -.157E-03
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0.336E+02 -.843E+02 -.330E+02 -.385E+02 0.852E+02 0.374E+02 0.493E+01 -.909E+00 -.441E+01 0.210E-05 -.340E-03 -.174E-03
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0.127E+02 -.106E+03 -.200E+02 -.134E+02 0.108E+03 0.206E+02 -.102E+00 0.345E+00 0.262E+00 -.856E-03 0.280E-02 0.132E-02
0.334E+02 -.475E+03 -.757E+02 -.403E+02 0.484E+03 0.810E+02 0.719E+01 -.814E+01 -.524E+01 -.339E-02 -.458E-03 0.449E-02
-.223E+03 -.768E+03 -.717E+02 0.268E+03 0.783E+03 0.651E+02 -.441E+02 -.147E+02 0.653E+01 0.316E-02 -.912E-03 0.259E-02
0.408E+02 -.764E+03 0.373E+03 -.438E+02 0.788E+03 -.418E+03 0.336E+01 -.244E+02 0.442E+02 -.311E-02 -.193E-02 -.317E-02
0.529E+02 -.789E+03 -.335E+03 -.647E+02 0.806E+03 0.380E+03 0.116E+02 -.171E+02 -.447E+02 0.564E-03 -.112E-03 0.285E-02
0.216E+03 -.739E+03 0.344E+01 -.253E+03 0.752E+03 0.649E+01 0.358E+02 -.125E+02 -.953E+01 -.301E-02 -.863E-03 0.169E-03
0.543E+02 -.823E+03 -.902E+02 -.563E+02 0.845E+03 0.929E+02 0.226E+01 -.257E+02 -.291E+01 -.153E-02 0.404E-02 0.280E-02
-.199E+03 -.852E+03 0.258E+03 0.205E+03 0.863E+03 -.266E+03 -.587E+01 -.118E+02 0.786E+01 0.957E-03 0.698E-02 -.215E-02
-----------------------------------------------------------------------------------------------
-.101E+03 0.407E+02 0.280E+02 -.568E-13 -.455E-12 0.000E+00 0.101E+03 -.406E+02 -.279E+02 -.752E-02 -.257E-01 0.969E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50361 7.78474 0.68116 -0.000480 -0.003126 0.018368
6.50757 9.75605 4.81643 -0.003266 0.004300 0.010165
0.75530 7.78079 2.08892 0.002839 -0.005847 -0.014589
0.75799 9.70705 3.44450 -0.008989 0.007996 -0.012407
6.56877 13.72187 4.73645 0.033071 -0.227186 -0.227620
0.79028 13.61020 3.32191 -0.020240 -0.007538 0.052464
6.49754 11.61440 0.71527 -0.022050 0.041517 0.001986
6.47568 5.81221 4.79129 0.000209 -0.004363 -0.012106
0.75978 11.60957 2.08556 0.010049 -0.001029 -0.011905
0.72750 5.79407 3.40234 0.001055 -0.012756 0.009659
2.64676 16.60997 5.65244 -1.643385 0.595076 0.290097
6.50587 7.79690 6.11949 0.002698 0.002246 0.014252
6.50815 9.72407 10.17546 -0.004352 0.008148 0.012128
0.75700 7.81554 7.52135 0.000814 -0.000916 -0.003092
0.76525 9.79940 8.80685 -0.000456 -0.003998 -0.014614
6.52490 13.60363 10.29368 -0.037583 -0.078201 -0.103569
0.77409 13.71251 8.90737 -0.298122 -2.822676 1.484711
6.51894 11.75599 6.08499 0.004271 -0.036589 0.012916
6.47563 5.79307 10.21559 0.006747 -0.010519 -0.009235
0.76719 11.78536 7.49458 -0.025112 -0.048680 -0.002882
0.72905 5.81856 8.83235 0.005406 -0.009329 0.000949
2.67154 7.78468 0.68226 0.003829 -0.002206 0.018147
2.67786 9.74310 4.81011 0.005962 0.012482 -0.011286
4.58813 7.78688 2.08791 0.001070 0.007814 -0.010815
4.59515 9.71492 3.44373 0.003082 0.016184 0.000355
2.69888 13.65341 4.70457 0.008738 -0.267265 -0.308212
4.64224 13.68116 3.36939 0.061841 -0.210961 -0.021456
2.69492 11.60968 0.73068 0.020662 0.042959 0.004697
2.64311 5.80560 4.79035 0.006011 -0.009170 -0.024277
4.60469 11.65040 2.13241 -0.014887 -0.043382 0.006055
4.55963 5.79940 3.40232 0.003781 -0.007764 0.017413
2.67004 7.78865 6.11847 0.000187 0.010483 0.023167
2.68266 9.72563 10.17988 0.000638 0.009662 0.012890
4.58751 7.80340 7.51426 0.006328 -0.001668 -0.017324
4.59509 9.77819 8.80227 -0.006094 -0.002140 0.006193
2.68963 13.59616 10.31398 -0.049219 -0.082870 -0.103431
4.59060 13.68150 8.90434 -0.021966 -0.111601 0.237996
2.68471 11.72953 6.09103 0.007985 -0.020142 0.052350
2.64434 5.79323 10.21692 0.002650 -0.012270 -0.010465
4.60243 11.76024 7.49299 0.003224 0.025878 -0.015678
4.55960 5.81227 8.83124 0.002679 -0.011587 0.006831
4.59840 16.72367 8.03994 0.536626 -0.220344 0.399791
2.60497 14.97702 5.69249 0.778435 0.399382 -0.169122
0.86172 14.93283 2.28145 0.010955 0.010923 0.041553
2.55989 4.50490 5.86189 0.003132 0.016532 0.000850
0.64265 4.48502 2.34097 -0.000872 0.008039 -0.004283
2.77502 14.92171 0.50335 0.048514 0.024757 0.010548
0.88257 15.12269 8.30455 -0.398997 4.905370 -2.551082
2.55955 4.48782 0.44509 -0.000105 0.007189 0.002291
0.64536 4.53380 7.74223 -0.000201 0.005956 -0.005389
6.57871 15.03041 5.73454 -0.132100 0.205509 0.230124
4.72141 14.94259 2.26280 -0.056318 0.118270 0.156123
6.39047 4.51418 5.86593 0.001092 0.011866 0.000118
4.47677 4.49112 2.33967 -0.000437 0.012676 -0.001439
6.60553 14.93585 0.47736 0.029407 0.019126 -0.000503
4.54640 15.09150 8.04674 -0.131393 0.114940 -0.127302
6.39203 4.48791 0.44408 -0.001492 0.010144 0.002782
4.47529 4.52446 7.74492 0.000260 0.007566 -0.005182
0.09540 15.03826 1.63124 -0.011135 -0.013434 -0.006411
7.15077 4.43103 6.51835 0.001270 -0.005195 -0.002409
1.40108 4.39550 1.68894 0.001579 -0.004824 0.000812
2.01000 15.03609 1.15573 -0.008298 -0.011253 -0.020604
0.44627 15.89291 7.78095 0.814388 -1.837893 1.179581
7.14993 4.39915 1.09717 0.000589 -0.006296 -0.005031
1.40711 4.44199 7.09254 -0.000869 -0.006565 0.002958
7.25796 15.73414 5.72284 0.043965 0.050020 -0.199683
3.93853 15.05254 1.63274 -0.035749 -0.018785 -0.036571
3.31891 4.42087 6.51527 0.003447 -0.005787 -0.003273
5.23491 4.40138 1.68709 0.000121 -0.004255 0.002778
5.84490 15.03626 1.14017 0.006852 0.004089 -0.029750
3.31839 4.39924 1.09694 -0.001303 -0.004259 -0.002737
5.23634 4.43771 7.09360 0.001825 -0.008284 0.001448
3.43826 18.76586 6.98374 -0.786964 3.077621 0.825905
3.54751 17.38195 6.86640 0.244035 0.403726 0.057999
6.11793 17.13404 7.81852 0.270925 0.129593 -0.134975
2.55739 17.25964 4.22107 0.377462 -0.506177 -0.770761
4.21918 17.23694 9.49486 -0.151819 0.060540 0.009743
1.10141 16.88168 6.09682 -0.656407 0.045854 0.392800
3.29761 20.03119 7.20241 0.220048 -3.231546 -0.203141
4.29396 18.42672 5.53228 0.929906 -0.493759 -0.397384
-----------------------------------------------------------------------------------
total drift: 0.052538 0.019173 0.087279
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -443.1051460161 eV
energy without entropy= -443.0904834262 energy(sigma->0) = -443.10025849
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 11.4 %
volume of typ 2: 1.2 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.724 0.925 0.057 1.706
2 0.723 0.927 0.061 1.712
3 0.724 0.926 0.057 1.707
4 0.723 0.933 0.062 1.718
5 0.704 0.927 0.169 1.799
6 0.708 0.929 0.151 1.789
7 0.726 0.939 0.059 1.724
8 0.706 0.915 0.148 1.769
9 0.725 0.939 0.060 1.725
10 0.706 0.917 0.149 1.771
11 0.630 0.952 0.482 2.064
12 0.725 0.927 0.057 1.709
13 0.723 0.931 0.062 1.716
14 0.725 0.924 0.057 1.705
15 0.723 0.920 0.060 1.703
16 0.713 0.922 0.151 1.785
17 0.706 0.961 0.232 1.899
18 0.726 0.920 0.056 1.702
19 0.706 0.918 0.149 1.773
20 0.726 0.919 0.055 1.700
21 0.706 0.915 0.149 1.770
22 0.724 0.925 0.057 1.706
23 0.723 0.928 0.061 1.712
24 0.724 0.925 0.057 1.706
25 0.723 0.933 0.062 1.719
26 0.706 0.923 0.164 1.793
27 0.709 0.922 0.152 1.783
28 0.725 0.940 0.059 1.724
29 0.706 0.915 0.148 1.770
30 0.726 0.933 0.058 1.717
31 0.706 0.916 0.148 1.771
32 0.725 0.927 0.057 1.709
33 0.723 0.930 0.062 1.715
34 0.725 0.926 0.057 1.708
35 0.723 0.924 0.061 1.708
36 0.712 0.922 0.152 1.785
37 0.705 0.909 0.163 1.778
38 0.724 0.924 0.057 1.705
39 0.706 0.918 0.149 1.773
40 0.724 0.919 0.056 1.699
41 0.706 0.916 0.149 1.770
42 0.628 0.963 0.495 2.086
43 1.242 2.964 0.006 4.211
44 1.247 2.936 0.009 4.192
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.247 2.937 0.009 4.193
48 1.230 2.995 0.007 4.232
49 1.247 2.932 0.009 4.188
50 1.247 2.933 0.009 4.188
51 1.242 2.952 0.010 4.204
52 1.246 2.940 0.009 4.195
53 1.247 2.932 0.009 4.188
54 1.247 2.931 0.009 4.188
55 1.247 2.935 0.009 4.191
56 1.236 2.972 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 0.136 0.006 0.000 0.142
63 0.127 0.004 0.000 0.132
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 0.094 0.003 0.000 0.097
74 1.006 2.082 0.009 3.097
75 1.473 3.756 0.006 5.235
76 1.477 3.752 0.006 5.235
77 1.475 3.749 0.006 5.230
78 1.470 3.763 0.005 5.238
79 1.478 3.654 0.002 5.134
80 1.502 3.592 0.002 5.096
--------------------------------------------------
tot 61.77 110.44 5.08 177.29
total amount of memory used by VASP MPI-rank0 810217. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9202. 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): 847.003
User time (sec): 844.535
System time (sec): 2.468
Elapsed time (sec): 847.194
Maximum memory used (kb): 1606884.
Average memory used (kb): N/A
Minor page faults: 185921
Major page faults: 0
Voluntary context switches: 9911