./iterations/neb0_image05_iter13_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 10:54:38
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 0.445- 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 0.436- 51 1.67 6 2.35 27 2.36 18 2.39
6 0.103 0.537 0.307- 44 1.68 5 2.35 26 2.35 9 2.35
7 0.848 0.459 0.066- 13 2.34 16 2.35 30 2.36 9 2.36
8 0.845 0.229 0.442- 53 1.69 10 2.36 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 2.36 8 2.36 3 2.38
11 0.334 0.658 0.522- 76 1.59 78 1.61 43 1.66 74 1.73
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 0.850 0.537 0.949- 55 1.68 17 2.33 7 2.35 37 2.37
17 0.099 0.539 0.826- 48 1.75 16 2.33 36 2.35 20 2.37
18 0.851 0.464 0.562- 2 2.37 20 2.37 40 2.38 5 2.39
19 0.845 0.229 0.943- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.100 0.465 0.691- 18 2.37 38 2.37 17 2.37 15 2.38
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 2.37
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 2.33 23 2.35 2 2.35 24 2.36
26 0.352 0.539 0.433- 43 1.67 6 2.35 27 2.36 38 2.38
27 0.606 0.540 0.310- 52 1.68 26 2.36 5 2.36 30 2.37
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 2.36 31 2.36 32 2.39
30 0.601 0.460 0.196- 25 2.33 7 2.36 28 2.37 27 2.37
31 0.595 0.229 0.314- 54 1.69 29 2.36 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 12 2.37 32 2.37 41 2.39
35 0.600 0.386 0.812- 13 2.36 34 2.36 33 2.36 40 2.38
36 0.351 0.537 0.951- 47 1.68 28 2.35 37 2.35 17 2.35
37 0.599 0.540 0.823- 56 1.66 36 2.35 16 2.37 40 2.39
38 0.350 0.463 0.563- 23 2.37 40 2.37 20 2.37 26 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- 38 2.37 18 2.38 35 2.38 37 2.39
41 0.595 0.229 0.815- 58 1.69 39 2.36 19 2.36 34 2.39
42 0.604 0.660 0.743- 75 1.59 77 1.59 56 1.63 74 1.74
43 0.349 0.592 0.523- 11 1.66 26 1.67
44 0.112 0.590 0.211- 59 1.01 6 1.68
45 0.334 0.178 0.541- 68 1.00 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 0.121 0.601 0.761- 63 0.93 17 1.75
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 0.856 0.594 0.529- 66 0.98 5 1.67
52 0.615 0.590 0.210- 67 1.02 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 1.02 16 1.68
56 0.592 0.596 0.742- 42 1.63 37 1.66
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 0.106- 47 1.01
63 0.054 0.626 0.720- 48 0.93
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 0.526- 51 0.98
67 0.514 0.594 0.151- 52 1.02
68 0.433 0.175 0.601- 45 1.00
69 0.683 0.174 0.156- 54 1.00
70 0.763 0.594 0.105- 55 1.02
71 0.433 0.174 0.101- 49 1.00
72 0.683 0.175 0.655- 58 1.01
73 0.442 0.750 0.650- 79 0.84
74 0.467 0.687 0.632- 11 1.73 42 1.74
75 0.802 0.677 0.721- 42 1.59
76 0.340 0.680 0.386- 11 1.59
77 0.550 0.681 0.876- 42 1.59
78 0.134 0.667 0.564- 11 1.61
79 0.431 0.782 0.664- 73 0.84
80 0.570 0.729 0.512-
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)
0.848646640 0.307332700 0.062966490
0.849163870 0.385202640 0.444540750
0.098543620 0.307174620 0.192720520
0.098782810 0.383282420 0.317741410
0.857302630 0.541513970 0.436259810
0.102969000 0.537389460 0.306753200
0.847734750 0.458641290 0.066045200
0.845017640 0.229460440 0.442038710
0.099217480 0.458388120 0.192361430
0.094912070 0.228724140 0.314021910
0.333924080 0.657541880 0.522371890
0.848949520 0.307833130 0.564702780
0.849235270 0.383938880 0.939061350
0.098743130 0.308525590 0.693985830
0.099797690 0.386798130 0.812511430
0.850300830 0.537010680 0.949405620
0.099021310 0.538713200 0.826486540
0.850618290 0.464073800 0.561690520
0.845059630 0.228687240 0.942578300
0.099760960 0.464923580 0.691285780
0.095142710 0.229682880 0.815011950
0.348601030 0.307329990 0.063065540
0.349394500 0.384732590 0.443847400
0.598686240 0.307433870 0.192652430
0.599618890 0.383590880 0.317773960
0.352483870 0.538877350 0.432879880
0.606318530 0.539502340 0.310245560
0.351692600 0.458479290 0.067409300
0.344947060 0.229196370 0.441879530
0.600733460 0.459749730 0.196444980
0.595023610 0.228929610 0.314049850
0.348406320 0.307541720 0.564664280
0.349993180 0.383997220 0.939465590
0.598663760 0.308072570 0.693301340
0.599544320 0.386038640 0.812219810
0.350634640 0.536759390 0.951034080
0.598624010 0.540059890 0.823131600
0.350380160 0.463108640 0.562562440
0.345058950 0.228686220 0.942691910
0.600595370 0.464386910 0.691389280
0.594996980 0.229442730 0.814949600
0.604446740 0.659914200 0.743152680
0.348693140 0.592322830 0.522805800
0.112373160 0.589606610 0.210957720
0.334045810 0.177900630 0.540956340
0.083816250 0.177073230 0.215964720
0.362418040 0.589089740 0.046339690
0.121037470 0.601324060 0.760934210
0.333954310 0.177169940 0.041100930
0.084158560 0.178961820 0.714388740
0.856347840 0.593844570 0.529306410
0.615243370 0.590198110 0.210062350
0.833906070 0.178242590 0.541318270
0.584152570 0.177309920 0.215866350
0.862411250 0.589657470 0.043888690
0.592028980 0.595657820 0.742203820
0.834076620 0.177184340 0.041017570
0.583965930 0.178616140 0.714623350
0.012387730 0.593702150 0.150626070
0.933124100 0.174923350 0.601482680
0.182813000 0.173517970 0.155855610
0.262232720 0.593643720 0.106403380
0.053589100 0.626401570 0.719973250
0.933001090 0.173652970 0.101216990
0.183574230 0.175327730 0.654495320
0.946888960 0.621288790 0.526184310
0.513704510 0.594193540 0.150581480
0.433104830 0.174532950 0.601198560
0.683086290 0.173734610 0.155691430
0.762742750 0.593674880 0.104946650
0.432980520 0.173655190 0.101203850
0.683300110 0.175167570 0.654584100
0.441505090 0.749661950 0.649956640
0.466659680 0.686923150 0.631674240
0.801989140 0.676778470 0.720537980
0.340163440 0.679722560 0.385512690
0.549683410 0.680818440 0.876391540
0.134391660 0.667264530 0.564142740
0.431133220 0.782288560 0.664277340
0.569669580 0.728730910 0.512227030
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)
0.84864664 0.30733270 0.06296649
0.84916387 0.38520264 0.44454075
0.09854362 0.30717462 0.19272052
0.09878281 0.38328242 0.31774141
0.85730263 0.54151397 0.43625981
0.10296900 0.53738946 0.30675320
0.84773475 0.45864129 0.06604520
0.84501764 0.22946044 0.44203871
0.09921748 0.45838812 0.19236143
0.09491207 0.22872414 0.31402191
0.33392408 0.65754188 0.52237189
0.84894952 0.30783313 0.56470278
0.84923527 0.38393888 0.93906135
0.09874313 0.30852559 0.69398583
0.09979769 0.38679813 0.81251143
0.85030083 0.53701068 0.94940562
0.09902131 0.53871320 0.82648654
0.85061829 0.46407380 0.56169052
0.84505963 0.22868724 0.94257830
0.09976096 0.46492358 0.69128578
0.09514271 0.22968288 0.81501195
0.34860103 0.30732999 0.06306554
0.34939450 0.38473259 0.44384740
0.59868624 0.30743387 0.19265243
0.59961889 0.38359088 0.31777396
0.35248387 0.53887735 0.43287988
0.60631853 0.53950234 0.31024556
0.35169260 0.45847929 0.06740930
0.34494706 0.22919637 0.44187953
0.60073346 0.45974973 0.19644498
0.59502361 0.22892961 0.31404985
0.34840632 0.30754172 0.56466428
0.34999318 0.38399722 0.93946559
0.59866376 0.30807257 0.69330134
0.59954432 0.38603864 0.81221981
0.35063464 0.53675939 0.95103408
0.59862401 0.54005989 0.82313160
0.35038016 0.46310864 0.56256244
0.34505895 0.22868622 0.94269191
0.60059537 0.46438691 0.69138928
0.59499698 0.22944273 0.81494960
0.60444674 0.65991420 0.74315268
0.34869314 0.59232283 0.52280580
0.11237316 0.58960661 0.21095772
0.33404581 0.17790063 0.54095634
0.08381625 0.17707323 0.21596472
0.36241804 0.58908974 0.04633969
0.12103747 0.60132406 0.76093421
0.33395431 0.17716994 0.04110093
0.08415856 0.17896182 0.71438874
0.85634784 0.59384457 0.52930641
0.61524337 0.59019811 0.21006235
0.83390607 0.17824259 0.54131827
0.58415257 0.17730992 0.21586635
0.86241125 0.58965747 0.04388869
0.59202898 0.59565782 0.74220382
0.83407662 0.17718434 0.04101757
0.58396593 0.17861614 0.71462335
0.01238773 0.59370215 0.15062607
0.93312410 0.17492335 0.60148268
0.18281300 0.17351797 0.15585561
0.26223272 0.59364372 0.10640338
0.05358910 0.62640157 0.71997325
0.93300109 0.17365297 0.10121699
0.18357423 0.17532773 0.65449532
0.94688896 0.62128879 0.52618431
0.51370451 0.59419354 0.15058148
0.43310483 0.17453295 0.60119856
0.68308629 0.17373461 0.15569143
0.76274275 0.59367488 0.10494665
0.43298052 0.17365519 0.10120385
0.68330011 0.17516757 0.65458410
0.44150509 0.74966195 0.64995664
0.46665968 0.68692315 0.63167424
0.80198914 0.67677847 0.72053798
0.34016344 0.67972256 0.38551269
0.54968341 0.68081844 0.87639154
0.13439166 0.66726453 0.56414274
0.43113322 0.78228856 0.66427734
0.56966958 0.72873091 0.51222703
position of ions in cartesian coordinates (Angst):
6.50326407 7.78356943 0.68238422
6.50722765 9.75571910 4.81760369
0.75514961 7.77956586 2.08856238
0.75698255 9.70708723 3.44344627
6.56959578 13.71449111 4.72786099
0.78906174 13.61003294 3.32436418
6.49627616 11.61564104 0.71574900
6.47545468 5.81136100 4.79048843
0.76031347 11.60922920 2.08467083
0.72732068 5.79271331 3.40313708
2.55889362 16.65303716 5.66107999
6.50558507 7.79624342 6.11983085
6.50777480 9.72371286 10.17685201
0.75667848 7.81378080 7.52090488
0.76475968 9.79612680 8.80539762
6.51594029 13.60043988 10.28895555
0.75881020 13.64355825 8.95684952
6.51837302 11.75322587 6.08718620
6.47577645 5.79177878 10.21496611
0.76447821 11.77474757 7.49164373
0.72908810 5.81699456 8.83249641
2.67136455 7.78350079 0.68345765
2.67744499 9.74381452 4.81008967
4.58779253 7.78613168 2.08782447
4.59493952 9.71489935 3.44379903
2.70111914 13.64771554 4.69123181
4.64627953 13.66354416 3.36221180
2.69505556 11.61153819 0.73053211
2.64336382 5.80467311 4.78876336
4.60348058 11.64371361 2.12892532
4.55972543 5.79791709 3.40343988
2.66987247 7.78886311 6.11941362
2.68203274 9.72519039 10.18123286
4.58762026 7.80230752 7.51348688
4.59436808 9.77689180 8.80223726
2.68694831 13.59407566 10.30660359
4.58731565 13.67766479 8.92049116
2.68499820 11.72878204 6.09663543
2.64422124 5.79175294 10.21619733
4.60242238 11.76115576 7.49276539
4.55952136 5.81091247 8.83182070
4.63193581 16.71311901 8.05373881
2.67207040 15.00128646 5.66578238
0.86112676 14.93249493 2.28620366
2.55982645 4.50554694 5.86248451
0.64229231 4.48459204 2.34046582
2.77724568 14.91940457 0.50219527
0.92752224 15.22925341 8.24644188
2.55912527 4.48704133 0.44542146
0.64491546 4.53242285 7.74201652
6.56227913 15.03982635 5.73623118
4.71467147 14.94747537 2.27650030
6.39030561 4.51420748 5.86640683
4.47641956 4.49058650 2.33939976
6.60874365 14.93378302 0.47563314
4.53677728 15.08574908 8.04345577
6.39161255 4.48740603 0.44451807
4.47498932 4.52366808 7.74455905
0.09492841 15.03621939 1.63237388
7.15062329 4.43014375 6.51842419
1.40091430 4.39455081 1.68904777
2.00951556 15.03473958 1.15312109
0.41065863 15.86437144 7.80253730
7.14968065 4.39796985 1.09691484
1.40674768 4.44038516 7.09293595
7.25610479 15.73488415 5.70239618
3.93656903 15.04866443 1.63189065
3.31892562 4.42025640 6.51534511
5.23455855 4.40003748 1.68726851
5.84497397 15.03552875 1.13733413
3.31797302 4.39802607 1.09677244
5.23619707 4.43632891 7.09389808
3.38329766 18.98608848 7.04374910
3.57605979 17.39715308 6.84561797
6.14572298 17.14022689 7.80865743
2.60670646 17.21478950 4.17790125
4.21227894 17.24254398 9.49768298
1.02985673 16.89927494 6.11376155
3.30381698 19.81239653 7.19894625
4.36543496 18.45598477 5.55113750
--------------------------------------------------------------------------------------------------------
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 810216. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9201. 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 2353
Maximum index for augmentation-charges 4211 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) : 0.2096405E+04 (-0.1161359E+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 = 23102.07339003
-Hartree energ DENC = -37275.64490124
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.12024241
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00031259
eigenvalues EBANDS = -540.23163760
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2096.40475907 eV
energy without entropy = 2096.40444648 energy(sigma->0) = 2096.40465487
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) :-0.2233343E+04 (-0.2138628E+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 = 23102.07339003
-Hartree energ DENC = -37275.64490124
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.12024241
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00375819
eigenvalues EBANDS = -2773.57843041
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -136.93858813 eV
energy without entropy = -136.94234632 energy(sigma->0) = -136.93984086
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.3254901E+03 (-0.3204350E+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 = 23102.07339003
-Hartree energ DENC = -37275.64490124
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.12024241
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03068579
eigenvalues EBANDS = -3099.03408431
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -462.42868601 eV
energy without entropy = -462.39800023 energy(sigma->0) = -462.41845742
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.1324996E+02 (-0.1319880E+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 = 23102.07339003
-Hartree energ DENC = -37275.64490124
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.12024241
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03003149
eigenvalues EBANDS = -3112.28469806
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.67864546 eV
energy without entropy = -475.64861397 energy(sigma->0) = -475.66863496
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2120
total energy-change (2. order) :-0.4541223E+00 (-0.4538265E+00)
number of electron 325.9999713 magnetization
augmentation part 12.3005206 magnetization
Broyden mixing:
rms(total) = 0.42975E+01 rms(broyden)= 0.42941E+01
rms(prec ) = 0.45002E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23102.07339003
-Hartree energ DENC = -37275.64490124
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.12024241
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03001489
eigenvalues EBANDS = -3112.73883699
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -476.13276780 eV
energy without entropy = -476.10275291 energy(sigma->0) = -476.12276283
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2064
total energy-change (2. order) : 0.2708339E+02 (-0.1524846E+02)
number of electron 325.9999769 magnetization
augmentation part 8.6380370 magnetization
Broyden mixing:
rms(total) = 0.34676E+01 rms(broyden)= 0.34658E+01
rms(prec ) = 0.37338E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6568
0.6568
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23102.07339003
-Hartree energ DENC = -37683.10525460
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.88615595
PAW double counting = 19881.79343775 -19213.13503298
entropy T*S EENTRO = -0.01132998
eigenvalues EBANDS = -2698.43262178
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -449.04938140 eV
energy without entropy = -449.03805142 energy(sigma->0) = -449.04560474
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1924
total energy-change (2. order) :-0.1182392E+01 (-0.1464211E+02)
number of electron 325.9999751 magnetization
augmentation part 9.4794030 magnetization
Broyden mixing:
rms(total) = 0.19636E+01 rms(broyden)= 0.19616E+01
rms(prec ) = 0.21000E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8155
1.1825 0.4485
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23102.07339003
-Hartree energ DENC = -37703.73554075
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.23510383
PAW double counting = 24431.44789468 -23761.68799534
entropy T*S EENTRO = -0.00578165
eigenvalues EBANDS = -2680.44071857
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -450.23177356 eV
energy without entropy = -450.22599190 energy(sigma->0) = -450.22984634
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) : 0.5008828E+01 (-0.1103501E+01)
number of electron 325.9999757 magnetization
augmentation part 9.2215742 magnetization
Broyden mixing:
rms(total) = 0.11916E+01 rms(broyden)= 0.11895E+01
rms(prec ) = 0.12461E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8879
1.2568 0.9567 0.4503
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23102.07339003
-Hartree energ DENC = -37752.06513991
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.57018611
PAW double counting = 29627.06143403 -28957.81793897
entropy T*S EENTRO = 0.01955963
eigenvalues EBANDS = -2630.94631067
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.22294553 eV
energy without entropy = -445.24250517 energy(sigma->0) = -445.22946541
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) : 0.6731009E+00 (-0.2214748E+01)
number of electron 325.9999756 magnetization
augmentation part 9.3841618 magnetization
Broyden mixing:
rms(total) = 0.74894E+00 rms(broyden)= 0.74726E+00
rms(prec ) = 0.86238E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9732
1.9315 0.9327 0.6318 0.3968
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23102.07339003
-Hartree energ DENC = -37770.58393898
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.78888253
PAW double counting = 32112.96500508 -31444.21555109
entropy T*S EENTRO = -0.05695688
eigenvalues EBANDS = -2613.40254956
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.54984465 eV
energy without entropy = -444.49288777 energy(sigma->0) = -444.53085902
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) :-0.3929388E+00 (-0.1312527E+01)
number of electron 325.9999772 magnetization
augmentation part 9.0661898 magnetization
Broyden mixing:
rms(total) = 0.91607E+00 rms(broyden)= 0.91188E+00
rms(prec ) = 0.95836E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7800
1.9304 0.9328 0.6302 0.3973 0.0093
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23102.07339003
-Hartree energ DENC = -37788.46890791
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.70241478
PAW double counting = 34782.95288312 -34114.19180076
entropy T*S EENTRO = 0.00329602
eigenvalues EBANDS = -2598.89593295
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.94278346 eV
energy without entropy = -444.94607948 energy(sigma->0) = -444.94388213
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) : 0.3131816E+00 (-0.7772905E-01)
number of electron 325.9999771 magnetization
augmentation part 9.0538225 magnetization
Broyden mixing:
rms(total) = 0.83162E+00 rms(broyden)= 0.83151E+00
rms(prec ) = 0.87355E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8033
1.6789 0.8199 0.8199 0.4038 0.5485 0.5485
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23102.07339003
-Hartree energ DENC = -37789.28670154
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.71675429
PAW double counting = 34759.48538001 -34090.66047667
entropy T*S EENTRO = 0.00328394
eigenvalues EBANDS = -2597.84310614
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.62960187 eV
energy without entropy = -444.63288581 energy(sigma->0) = -444.63069652
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2248
total energy-change (2. order) : 0.6499133E+00 (-0.7782857E-01)
number of electron 325.9999767 magnetization
augmentation part 9.1134339 magnetization
Broyden mixing:
rms(total) = 0.49420E+00 rms(broyden)= 0.49397E+00
rms(prec ) = 0.52526E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0238
1.9812 1.9812 1.0485 0.6094 0.6094 0.5440 0.3928
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23102.07339003
-Hartree energ DENC = -37788.72865171
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.45483551
PAW double counting = 34001.20223896 -33332.09493659
entropy T*S EENTRO = 0.02026598
eigenvalues EBANDS = -2597.78870501
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.97968861 eV
energy without entropy = -443.99995460 energy(sigma->0) = -443.98644394
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.7698739E+00 (-0.9094441E+00)
number of electron 325.9999750 magnetization
augmentation part 9.5552378 magnetization
Broyden mixing:
rms(total) = 0.11281E+01 rms(broyden)= 0.11230E+01
rms(prec ) = 0.12493E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9122
2.1982 1.4448 1.0747 0.5609 0.5609 0.6722 0.4465 0.3398
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23102.07339003
-Hartree energ DENC = -37798.47336728
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.28840000
PAW double counting = 33719.95636667 -33050.42468864
entropy T*S EENTRO = 0.01455084
eigenvalues EBANDS = -2590.06608832
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.74956250 eV
energy without entropy = -444.76411334 energy(sigma->0) = -444.75441278
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) : 0.8045202E+00 (-0.1225750E+00)
number of electron 325.9999758 magnetization
augmentation part 9.2915906 magnetization
Broyden mixing:
rms(total) = 0.41153E+00 rms(broyden)= 0.40957E+00
rms(prec ) = 0.43521E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9060
2.2852 1.4756 0.6996 0.6996 0.7777 0.7777 0.7364 0.4046 0.2973
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23102.07339003
-Hartree energ DENC = -37798.32345901
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.55201427
PAW double counting = 34073.24199447 -33403.81291071
entropy T*S EENTRO = -0.04255131
eigenvalues EBANDS = -2589.51539423
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.94504230 eV
energy without entropy = -443.90249099 energy(sigma->0) = -443.93085853
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) : 0.3873824E-01 (-0.9460996E-01)
number of electron 325.9999763 magnetization
augmentation part 9.1683673 magnetization
Broyden mixing:
rms(total) = 0.18170E+00 rms(broyden)= 0.17786E+00
rms(prec ) = 0.20208E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9096
2.3806 1.4984 0.8369 0.8369 0.9734 0.5932 0.5932 0.6275 0.4235 0.3319
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23102.07339003
-Hartree energ DENC = -37797.38016269
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.67843283
PAW double counting = 34486.92272038 -33817.56138893
entropy T*S EENTRO = -0.01599845
eigenvalues EBANDS = -2590.50517142
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.90630405 eV
energy without entropy = -443.89030560 energy(sigma->0) = -443.90097123
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.2317938E-02 (-0.9698044E-02)
number of electron 325.9999763 magnetization
augmentation part 9.1709145 magnetization
Broyden mixing:
rms(total) = 0.12653E+00 rms(broyden)= 0.12633E+00
rms(prec ) = 0.14352E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9217
2.4988 1.2059 1.2059 0.8965 0.8965 0.8622 0.6161 0.6161 0.6137 0.4081
0.3190
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23102.07339003
-Hartree energ DENC = -37798.25670961
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.75873400
PAW double counting = 34557.73829682 -33888.37508724
entropy T*S EENTRO = -0.02423695
eigenvalues EBANDS = -2589.70488325
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.90862199 eV
energy without entropy = -443.88438504 energy(sigma->0) = -443.90054301
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) : 0.1250549E-01 (-0.2624410E-02)
number of electron 325.9999763 magnetization
augmentation part 9.1942158 magnetization
Broyden mixing:
rms(total) = 0.65798E-01 rms(broyden)= 0.65735E-01
rms(prec ) = 0.74615E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9585
2.5370 1.7352 1.2486 0.9897 0.9897 0.6258 0.6258 0.7013 0.7013 0.6123
0.4133 0.3226
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23102.07339003
-Hartree energ DENC = -37799.04099847
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.82570059
PAW double counting = 34569.79334127 -33900.41610784
entropy T*S EENTRO = -0.02860266
eigenvalues EBANDS = -2588.98471362
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.89611650 eV
energy without entropy = -443.86751384 energy(sigma->0) = -443.88658228
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2280
total energy-change (2. order) : 0.1015750E-02 (-0.2563410E-02)
number of electron 325.9999762 magnetization
augmentation part 9.2142726 magnetization
Broyden mixing:
rms(total) = 0.32332E-01 rms(broyden)= 0.31984E-01
rms(prec ) = 0.34752E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0131
2.6300 1.8753 1.4333 1.0451 1.0451 0.8818 0.8818 0.6141 0.6141 0.8099
0.6058 0.4122 0.3222
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23102.07339003
-Hartree energ DENC = -37799.91415557
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.86624061
PAW double counting = 34551.86541853 -33882.47663324
entropy T*S EENTRO = -0.02430382
eigenvalues EBANDS = -2588.16693150
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.89510075 eV
energy without entropy = -443.87079693 energy(sigma->0) = -443.88699948
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.2435501E-02 (-0.5438548E-03)
number of electron 325.9999762 magnetization
augmentation part 9.2114542 magnetization
Broyden mixing:
rms(total) = 0.16897E-01 rms(broyden)= 0.16888E-01
rms(prec ) = 0.18846E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0255
2.7208 2.2417 0.9173 0.9173 1.0932 1.0932 1.0711 0.8706 0.8706 0.6144
0.6144 0.5974 0.4125 0.3223
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23102.07339003
-Hartree energ DENC = -37800.35818413
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.91711073
PAW double counting = 34596.70825005 -33927.32280254
entropy T*S EENTRO = -0.02378121
eigenvalues EBANDS = -2587.77339338
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.89753625 eV
energy without entropy = -443.87375504 energy(sigma->0) = -443.88960918
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.1831169E-02 (-0.2644400E-03)
number of electron 325.9999762 magnetization
augmentation part 9.2098551 magnetization
Broyden mixing:
rms(total) = 0.15083E-01 rms(broyden)= 0.15076E-01
rms(prec ) = 0.16786E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0485
2.8151 2.3142 1.5760 1.0494 1.0494 0.8826 0.8826 0.9352 0.9352 0.6135
0.6135 0.7345 0.5916 0.4123 0.3222
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23102.07339003
-Hartree energ DENC = -37800.37609573
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.92609308
PAW double counting = 34619.24740984 -33949.86507522
entropy T*S EENTRO = -0.02364493
eigenvalues EBANDS = -2587.76331869
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.89936742 eV
energy without entropy = -443.87572249 energy(sigma->0) = -443.89148578
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) :-0.1375770E-02 (-0.5778404E-04)
number of electron 325.9999762 magnetization
augmentation part 9.2129230 magnetization
Broyden mixing:
rms(total) = 0.88922E-02 rms(broyden)= 0.88795E-02
rms(prec ) = 0.10002E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1357
3.3515 2.3838 2.0673 1.2183 1.2183 0.8997 0.8997 0.6141 0.6141 0.9149
0.9149 0.8713 0.8713 0.5969 0.4124 0.3222
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23102.07339003
-Hartree energ DENC = -37800.54052744
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.93690770
PAW double counting = 34626.96437164 -33957.58564558
entropy T*S EENTRO = -0.02298116
eigenvalues EBANDS = -2587.60813259
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.90074319 eV
energy without entropy = -443.87776203 energy(sigma->0) = -443.89308281
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.2024574E-02 (-0.5662740E-04)
number of electron 325.9999762 magnetization
augmentation part 9.2144878 magnetization
Broyden mixing:
rms(total) = 0.47362E-02 rms(broyden)= 0.47018E-02
rms(prec ) = 0.53138E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1795
3.5977 2.5568 2.0058 1.5397 1.1719 1.1719 0.8947 0.8947 0.9625 0.9625
0.6141 0.6141 0.9470 0.7899 0.5944 0.4124 0.3222
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23102.07339003
-Hartree energ DENC = -37800.69653950
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.95025562
PAW double counting = 34641.04143611 -33971.66944010
entropy T*S EENTRO = -0.02233508
eigenvalues EBANDS = -2587.46140904
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.90276776 eV
energy without entropy = -443.88043268 energy(sigma->0) = -443.89532274
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.1101790E-02 (-0.4126694E-04)
number of electron 325.9999762 magnetization
augmentation part 9.2167968 magnetization
Broyden mixing:
rms(total) = 0.52320E-02 rms(broyden)= 0.52109E-02
rms(prec ) = 0.59169E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1788
3.8381 2.6048 2.1406 1.3339 1.3339 1.1793 1.1793 0.8955 0.8955 0.9327
0.9327 0.6141 0.6141 0.4124 0.3222 0.5988 0.7233 0.6671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23102.07339003
-Hartree energ DENC = -37800.53950510
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.94402287
PAW double counting = 34635.87233600 -33966.49896433
entropy T*S EENTRO = -0.02195309
eigenvalues EBANDS = -2587.61507014
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.90386955 eV
energy without entropy = -443.88191646 energy(sigma->0) = -443.89655186
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.5377441E-03 (-0.9494549E-05)
number of electron 325.9999762 magnetization
augmentation part 9.2168708 magnetization
Broyden mixing:
rms(total) = 0.57039E-02 rms(broyden)= 0.57023E-02
rms(prec ) = 0.65443E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2283
4.2605 2.6109 2.2550 1.6006 1.3050 1.3050 1.0928 1.0928 0.9000 0.9000
0.9353 0.9353 0.6141 0.6141 0.7938 0.7938 0.5951 0.4124 0.3222
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23102.07339003
-Hartree energ DENC = -37800.50504502
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.94587029
PAW double counting = 34637.41624284 -33968.04425933
entropy T*S EENTRO = -0.02178448
eigenvalues EBANDS = -2587.65069582
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.90440730 eV
energy without entropy = -443.88262282 energy(sigma->0) = -443.89714581
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1648
total energy-change (2. order) :-0.3815689E-03 (-0.6939216E-05)
number of electron 325.9999762 magnetization
augmentation part 9.2162501 magnetization
Broyden mixing:
rms(total) = 0.35125E-02 rms(broyden)= 0.35087E-02
rms(prec ) = 0.40350E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2649
4.9520 2.7354 2.0831 2.0831 1.2102 1.2102 0.8979 0.8979 1.1860 1.1860
0.6141 0.6141 0.9520 0.9520 0.3222 0.4124 0.5951 0.7913 0.7913 0.8125
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23102.07339003
-Hartree energ DENC = -37800.37157069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.94353172
PAW double counting = 34639.11404294 -33969.74150504
entropy T*S EENTRO = -0.02203017
eigenvalues EBANDS = -2587.78252187
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.90478887 eV
energy without entropy = -443.88275870 energy(sigma->0) = -443.89744548
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1560
total energy-change (2. order) :-0.2597984E-03 (-0.6695776E-05)
number of electron 325.9999762 magnetization
augmentation part 9.2154519 magnetization
Broyden mixing:
rms(total) = 0.20538E-02 rms(broyden)= 0.20406E-02
rms(prec ) = 0.22622E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2899
5.2482 2.6313 2.2517 2.2517 1.2500 1.2500 0.9000 0.9000 1.0622 1.0622
1.1792 1.1792 0.6141 0.6141 0.9135 0.9135 0.3222 0.4124 0.5952 0.7683
0.7683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23102.07339003
-Hartree energ DENC = -37800.27005719
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.94233818
PAW double counting = 34640.23307403 -33970.86107088
entropy T*S EENTRO = -0.02229675
eigenvalues EBANDS = -2587.88230030
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.90504867 eV
energy without entropy = -443.88275191 energy(sigma->0) = -443.89761641
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1392
total energy-change (2. order) :-0.1090753E-03 (-0.1331012E-05)
number of electron 325.9999762 magnetization
augmentation part 9.2154532 magnetization
Broyden mixing:
rms(total) = 0.14034E-02 rms(broyden)= 0.14026E-02
rms(prec ) = 0.15745E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3580
6.1036 2.9994 2.5950 1.8639 1.8639 1.3190 1.3190 0.8986 0.8986 1.0380
1.0380 0.6141 0.6141 0.3222 0.4124 0.9351 0.9351 0.9640 0.9640 0.5952
0.7914 0.7914
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23102.07339003
-Hartree energ DENC = -37800.21873181
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.94237861
PAW double counting = 34639.18102206 -33969.80889376
entropy T*S EENTRO = -0.02234166
eigenvalues EBANDS = -2587.93385542
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.90515774 eV
energy without entropy = -443.88281609 energy(sigma->0) = -443.89771052
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1472
total energy-change (2. order) :-0.7052399E-04 (-0.2119869E-05)
number of electron 325.9999762 magnetization
augmentation part 9.2152722 magnetization
Broyden mixing:
rms(total) = 0.79202E-03 rms(broyden)= 0.79037E-03
rms(prec ) = 0.86819E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3788
6.5981 3.1875 2.6817 1.8563 1.8563 1.3480 1.3480 1.0808 1.0808 0.8982
0.8982 1.0133 1.0133 0.6141 0.6141 0.9163 0.9163 0.3222 0.4124 0.9188
0.5952 0.7707 0.7707
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23102.07339003
-Hartree energ DENC = -37800.16509210
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.94241511
PAW double counting = 34638.63293571 -33969.26080003
entropy T*S EENTRO = -0.02243705
eigenvalues EBANDS = -2587.98751414
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.90522827 eV
energy without entropy = -443.88279122 energy(sigma->0) = -443.89774925
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1000
total energy-change (2. order) :-0.1537995E-04 (-0.5536990E-06)
number of electron 325.9999762 magnetization
augmentation part 9.2150521 magnetization
Broyden mixing:
rms(total) = 0.53979E-03 rms(broyden)= 0.53717E-03
rms(prec ) = 0.57353E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3827
6.6514 3.4688 2.5498 2.1426 1.5829 1.3837 1.3837 1.2728 1.2728 0.8986
0.8986 0.9927 0.9927 0.6141 0.6141 0.3222 0.4124 0.9120 0.9120 0.5952
0.8432 0.8432 0.8123 0.8123
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23102.07339003
-Hartree energ DENC = -37800.12939947
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.94182772
PAW double counting = 34638.06659965 -33968.69434609
entropy T*S EENTRO = -0.02249502
eigenvalues EBANDS = -2588.02269467
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.90524365 eV
energy without entropy = -443.88274862 energy(sigma->0) = -443.89774531
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 960
total energy-change (2. order) :-0.1023914E-04 (-0.5627826E-06)
number of electron 325.9999762 magnetization
augmentation part 9.2151209 magnetization
Broyden mixing:
rms(total) = 0.49969E-03 rms(broyden)= 0.49941E-03
rms(prec ) = 0.52874E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4110
7.1275 3.4743 2.6621 2.1260 1.8264 1.4651 1.4651 1.0560 1.0560 0.8985
0.8985 1.1052 1.1052 0.6141 0.6141 0.3222 0.4124 1.0557 1.0557 0.9193
0.9193 0.5952 0.9315 0.7844 0.7844
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23102.07339003
-Hartree energ DENC = -37800.09742263
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.94098763
PAW double counting = 34636.99668744 -33967.62409982
entropy T*S EENTRO = -0.02250612
eigenvalues EBANDS = -2588.05416463
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.90525388 eV
energy without entropy = -443.88274777 energy(sigma->0) = -443.89775185
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 976
total energy-change (2. order) :-0.1047420E-04 (-0.1642420E-06)
number of electron 325.9999762 magnetization
augmentation part 9.2151726 magnetization
Broyden mixing:
rms(total) = 0.24302E-03 rms(broyden)= 0.24249E-03
rms(prec ) = 0.27391E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4353
7.5425 3.7304 2.8742 2.3666 1.4058 1.4058 1.1395 1.1395 1.4672 1.4672
0.8984 0.8984 1.0665 1.0665 0.6141 0.6141 0.3222 0.4124 0.9322 0.9322
1.0679 0.5952 0.8975 0.8975 0.7815 0.7815
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23102.07339003
-Hartree energ DENC = -37800.07191858
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.94121993
PAW double counting = 34636.51627934 -33967.14353544
entropy T*S EENTRO = -0.02249495
eigenvalues EBANDS = -2588.08007889
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.90526436 eV
energy without entropy = -443.88276940 energy(sigma->0) = -443.89776604
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.5740989E-05 (-0.1757780E-06)
number of electron 325.9999762 magnetization
augmentation part 9.2151726 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23102.07339003
-Hartree energ DENC = -37800.04869503
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.94119722
PAW double counting = 34636.36096518 -33966.98821425
entropy T*S EENTRO = -0.02251548
eigenvalues EBANDS = -2588.10327197
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.90527010 eV
energy without entropy = -443.88275462 energy(sigma->0) = -443.89776494
--------------------------------------------------------------------------------------------------------
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 -89.6464 2 -89.6848 3 -89.6447 4 -89.6612 5 -89.8268
6 -89.8053 7 -89.5157 8 -89.9915 9 -89.5245 10 -89.9839
11 -90.9611 12 -89.6191 13 -89.6683 14 -89.6318 15 -89.7239
16 -89.7825 17 -89.8728 18 -89.6412 19 -89.9784 20 -89.6707
21 -89.9886 22 -89.6446 23 -89.6977 24 -89.6485 25 -89.6516
26 -89.9407 27 -89.8237 28 -89.4992 29 -89.9932 30 -89.5170
31 -89.9870 32 -89.6218 33 -89.6707 34 -89.6264 35 -89.7136
36 -89.7641 37 -89.9795 38 -89.6751 39 -89.9780 40 -89.6894
41 -89.9893 42 -90.8725 43 -76.5991 44 -76.6580 45 -76.7845
46 -76.7882 47 -76.5550 48 -75.9103 49 -76.7882 50 -76.7886
51 -76.3749 52 -76.6355 53 -76.7813 54 -76.7876 55 -76.5983
56 -76.7292 57 -76.7891 58 -76.7828 59 -39.8281 60 -40.0950
61 -40.1268 62 -39.7321 63 -40.6068 64 -40.1239 65 -40.0986
66 -40.2622 67 -39.7466 68 -40.1025 69 -40.1231 70 -39.7383
71 -40.1259 72 -40.0929 73 -40.9096 74 -69.6353 75 -81.0600
76 -80.8847 77 -80.8569 78 -81.3309 79 -78.4580 80 -79.3527
E-fermi : -0.5900 XC(G=0): -5.5301 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.6395 2.00000
2 -25.4147 2.00000
3 -24.9688 2.00000
4 -24.8765 2.00000
5 -23.7135 2.00000
6 -22.3296 2.00000
7 -21.5269 2.00000
8 -21.4838 2.00000
9 -21.4179 2.00000
10 -20.9964 2.00000
11 -20.9954 2.00000
12 -20.9927 2.00000
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14 -20.8579 2.00000
15 -20.7864 2.00000
16 -20.7702 2.00000
17 -20.6172 2.00000
18 -20.5649 2.00000
19 -20.5560 2.00000
20 -20.4951 2.00000
21 -20.2567 2.00000
22 -20.1100 2.00000
23 -15.9385 2.00000
24 -12.1806 2.00000
25 -11.5143 2.00000
26 -11.1954 2.00000
27 -11.1027 2.00000
28 -10.8200 2.00000
29 -10.7744 2.00000
30 -10.5513 2.00000
31 -10.4913 2.00000
32 -10.2968 2.00000
33 -10.2841 2.00000
34 -10.1541 2.00000
35 -10.1410 2.00000
36 -10.0519 2.00000
37 -10.0381 2.00000
38 -9.9122 2.00000
39 -9.8719 2.00000
40 -9.8639 2.00000
41 -9.6029 2.00000
42 -9.5278 2.00000
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48 -8.9754 2.00000
49 -8.8987 2.00000
50 -8.7836 2.00000
51 -8.7033 2.00000
52 -8.5687 2.00000
53 -8.5224 2.00000
54 -8.3526 2.00000
55 -8.2200 2.00000
56 -8.1918 2.00000
57 -7.9912 2.00000
58 -7.8315 2.00000
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60 -7.6188 2.00000
61 -7.5353 2.00000
62 -7.4814 2.00000
63 -7.4534 2.00000
64 -7.4275 2.00000
65 -7.3395 2.00000
66 -7.2569 2.00000
67 -7.1716 2.00000
68 -7.1113 2.00000
69 -6.9536 2.00000
70 -6.8740 2.00000
71 -6.8021 2.00000
72 -6.7418 2.00000
73 -6.6723 2.00000
74 -6.6603 2.00000
75 -6.5630 2.00000
76 -6.5270 2.00000
77 -6.4054 2.00000
78 -6.2622 2.00000
79 -6.2248 2.00000
80 -6.2116 2.00000
81 -6.0784 2.00000
82 -5.9945 2.00000
83 -5.8844 2.00000
84 -5.8079 2.00000
85 -5.7229 2.00000
86 -5.6532 2.00000
87 -5.6141 2.00000
88 -5.5519 2.00000
89 -5.5163 2.00000
90 -5.4946 2.00000
91 -5.3850 2.00000
92 -5.3512 2.00000
93 -5.3387 2.00000
94 -5.2622 2.00000
95 -5.1009 2.00000
96 -5.0451 2.00000
97 -4.9710 2.00000
98 -4.9556 2.00000
99 -4.8350 2.00000
100 -4.8127 2.00000
101 -4.8088 2.00000
102 -4.7781 2.00000
103 -4.6595 2.00000
104 -4.6310 2.00000
105 -4.5494 2.00000
106 -4.5141 2.00000
107 -4.5031 2.00000
108 -4.4786 2.00000
109 -4.4724 2.00000
110 -4.4191 2.00000
111 -4.3909 2.00000
112 -4.3043 2.00000
113 -4.2768 2.00000
114 -4.2382 2.00000
115 -4.2159 2.00000
116 -4.2061 2.00000
117 -4.1089 2.00000
118 -4.0005 2.00000
119 -3.9796 2.00000
120 -3.9232 2.00000
121 -3.9096 2.00000
122 -3.7830 2.00000
123 -3.7210 2.00000
124 -3.6103 2.00000
125 -3.5889 2.00000
126 -3.5449 2.00000
127 -3.5313 2.00000
128 -3.4990 2.00000
129 -3.4310 2.00000
130 -3.3425 2.00000
131 -3.3151 2.00000
132 -3.2771 2.00000
133 -3.2546 2.00000
134 -3.1346 2.00000
135 -3.0514 2.00000
136 -3.0080 2.00000
137 -2.9616 2.00000
138 -2.7449 2.00000
139 -2.5879 2.00000
140 -2.4705 2.00000
141 -2.4541 2.00000
142 -2.3679 2.00000
143 -2.2770 2.00000
144 -2.1464 2.00000
145 -2.1458 2.00000
146 -2.1396 2.00000
147 -2.1119 2.00000
148 -2.0640 2.00000
149 -2.0515 2.00000
150 -2.0407 2.00000
151 -1.9754 2.00000
152 -1.9549 2.00000
153 -1.9333 2.00000
154 -1.8329 2.00000
155 -1.7777 2.00000
156 -1.7591 2.00000
157 -1.6533 2.00000
158 -1.5786 2.00000
159 -1.4813 2.00000
160 -1.2604 2.00002
161 -1.0850 2.00259
162 -0.8103 2.06541
163 -0.5202 0.44684
164 -0.4829 0.22166
165 0.4854 -0.00000
166 0.8092 -0.00000
167 0.8157 -0.00000
168 0.8785 -0.00000
169 0.8852 -0.00000
170 0.8883 -0.00000
171 1.0511 -0.00000
172 1.0834 -0.00000
173 1.1238 -0.00000
174 1.1715 -0.00000
175 1.2273 -0.00000
176 1.3780 -0.00000
177 1.4082 -0.00000
178 1.5553 -0.00000
179 1.6997 -0.00000
180 1.7526 -0.00000
181 1.8551 -0.00000
182 1.8739 -0.00000
183 2.2448 -0.00000
184 2.2512 -0.00000
185 2.3264 -0.00000
186 2.3973 -0.00000
187 2.4077 -0.00000
188 2.4505 -0.00000
189 2.5727 -0.00000
190 2.6025 -0.00000
191 2.6437 -0.00000
192 2.6610 -0.00000
193 2.6859 -0.00000
194 2.7061 -0.00000
195 2.7219 -0.00000
196 2.9861 -0.00000
197 2.9933 -0.00000
198 3.0615 -0.00000
199 3.1600 -0.00000
200 3.3129 -0.00000
201 3.3457 -0.00000
202 3.3658 -0.00000
203 3.3726 -0.00000
204 3.3922 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.6380 2.00000
2 -25.4149 2.00000
3 -24.9683 2.00000
4 -24.8760 2.00000
5 -23.7125 2.00000
6 -22.3289 2.00000
7 -21.3701 2.00000
8 -21.3677 2.00000
9 -21.3371 2.00000
10 -21.3348 2.00000
11 -21.2556 2.00000
12 -21.2299 2.00000
13 -20.7685 2.00000
14 -20.6769 2.00000
15 -20.6746 2.00000
16 -20.6369 2.00000
17 -20.6342 2.00000
18 -20.6195 2.00000
19 -20.5650 2.00000
20 -20.4314 2.00000
21 -20.3961 2.00000
22 -20.1122 2.00000
23 -15.9375 2.00000
24 -11.6529 2.00000
25 -11.6476 2.00000
26 -11.0429 2.00000
27 -11.0308 2.00000
28 -10.8587 2.00000
29 -10.7686 2.00000
30 -10.6439 2.00000
31 -10.6395 2.00000
32 -10.6156 2.00000
33 -10.4815 2.00000
34 -10.3929 2.00000
35 -10.3595 2.00000
36 -10.2112 2.00000
37 -10.1245 2.00000
38 -10.1066 2.00000
39 -10.0823 2.00000
40 -9.7180 2.00000
41 -9.5824 2.00000
42 -9.5219 2.00000
43 -9.4283 2.00000
44 -9.3846 2.00000
45 -9.2945 2.00000
46 -9.2168 2.00000
47 -9.2066 2.00000
48 -9.2012 2.00000
49 -9.1198 2.00000
50 -8.7334 2.00000
51 -8.5280 2.00000
52 -8.4845 2.00000
53 -8.2752 2.00000
54 -8.2704 2.00000
55 -8.2051 2.00000
56 -8.1219 2.00000
57 -8.1197 2.00000
58 -7.8715 2.00000
59 -7.7013 2.00000
60 -7.5465 2.00000
61 -7.3564 2.00000
62 -7.3512 2.00000
63 -7.3212 2.00000
64 -7.3145 2.00000
65 -7.2291 2.00000
66 -7.2111 2.00000
67 -7.2000 2.00000
68 -7.1517 2.00000
69 -7.0542 2.00000
70 -6.6995 2.00000
71 -6.6244 2.00000
72 -6.5102 2.00000
73 -6.4793 2.00000
74 -6.3726 2.00000
75 -6.2392 2.00000
76 -6.1601 2.00000
77 -6.0814 2.00000
78 -5.9491 2.00000
79 -5.9220 2.00000
80 -5.8581 2.00000
81 -5.8066 2.00000
82 -5.7811 2.00000
83 -5.7319 2.00000
84 -5.7076 2.00000
85 -5.6660 2.00000
86 -5.5918 2.00000
87 -5.4674 2.00000
88 -5.4394 2.00000
89 -5.3083 2.00000
90 -5.2726 2.00000
91 -5.2669 2.00000
92 -5.2376 2.00000
93 -5.2193 2.00000
94 -5.1858 2.00000
95 -5.1737 2.00000
96 -5.1399 2.00000
97 -5.0631 2.00000
98 -5.0344 2.00000
99 -4.9583 2.00000
100 -4.9337 2.00000
101 -4.8366 2.00000
102 -4.8098 2.00000
103 -4.8044 2.00000
104 -4.7506 2.00000
105 -4.7463 2.00000
106 -4.6853 2.00000
107 -4.6635 2.00000
108 -4.5542 2.00000
109 -4.4504 2.00000
110 -4.4461 2.00000
111 -4.4197 2.00000
112 -4.3606 2.00000
113 -4.3207 2.00000
114 -4.3081 2.00000
115 -4.2715 2.00000
116 -4.1775 2.00000
117 -4.1226 2.00000
118 -4.0906 2.00000
119 -4.0170 2.00000
120 -4.0013 2.00000
121 -3.8656 2.00000
122 -3.8506 2.00000
123 -3.7907 2.00000
124 -3.7771 2.00000
125 -3.7164 2.00000
126 -3.6493 2.00000
127 -3.6171 2.00000
128 -3.5823 2.00000
129 -3.5432 2.00000
130 -3.4933 2.00000
131 -3.3961 2.00000
132 -3.2687 2.00000
133 -3.2193 2.00000
134 -3.1893 2.00000
135 -3.1464 2.00000
136 -3.0865 2.00000
137 -3.0650 2.00000
138 -3.0314 2.00000
139 -2.9206 2.00000
140 -2.9048 2.00000
141 -2.8948 2.00000
142 -2.8261 2.00000
143 -2.7724 2.00000
144 -2.7102 2.00000
145 -2.6592 2.00000
146 -2.5863 2.00000
147 -2.5018 2.00000
148 -2.4567 2.00000
149 -2.1453 2.00000
150 -2.1380 2.00000
151 -2.0566 2.00000
152 -2.0347 2.00000
153 -2.0070 2.00000
154 -1.9801 2.00000
155 -1.8770 2.00000
156 -1.8542 2.00000
157 -1.8331 2.00000
158 -1.7549 2.00000
159 -1.7344 2.00000
160 -1.7058 2.00000
161 -1.6649 2.00000
162 -1.5356 2.00000
163 -1.5248 2.00000
164 -0.5144 0.40792
165 0.5518 -0.00000
166 0.5590 -0.00000
167 1.0203 -0.00000
168 1.0230 -0.00000
169 1.7122 -0.00000
170 1.7415 -0.00000
171 1.7785 -0.00000
172 1.7920 -0.00000
173 1.8089 -0.00000
174 1.8273 -0.00000
175 1.9708 -0.00000
176 1.9733 -0.00000
177 2.1583 -0.00000
178 2.1789 -0.00000
179 2.3471 -0.00000
180 2.3633 -0.00000
181 2.4285 -0.00000
182 2.4440 -0.00000
183 2.5452 -0.00000
184 2.5522 -0.00000
185 2.5608 -0.00000
186 2.5739 -0.00000
187 2.5802 -0.00000
188 2.5873 -0.00000
189 2.7705 -0.00000
190 2.7830 -0.00000
191 2.8167 -0.00000
192 2.8514 -0.00000
193 2.9931 -0.00000
194 3.0202 -0.00000
195 3.5079 -0.00000
196 3.5169 -0.00000
197 3.5799 -0.00000
198 3.6017 -0.00000
199 3.6561 -0.00000
200 3.6709 -0.00000
201 3.6832 -0.00000
202 3.7036 -0.00000
203 3.7759 -0.00000
204 3.8113 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.6391 2.00000
2 -25.4142 2.00000
3 -24.9683 2.00000
4 -24.8762 2.00000
5 -23.7130 2.00000
6 -22.3290 2.00000
7 -21.5098 2.00000
8 -21.5018 2.00000
9 -21.4176 2.00000
10 -20.9960 2.00000
11 -20.9949 2.00000
12 -20.9931 2.00000
13 -20.9894 2.00000
14 -20.8579 2.00000
15 -20.7863 2.00000
16 -20.7721 2.00000
17 -20.6163 2.00000
18 -20.5635 2.00000
19 -20.5338 2.00000
20 -20.5156 2.00000
21 -20.2550 2.00000
22 -20.1113 2.00000
23 -15.9384 2.00000
24 -11.9277 2.00000
25 -11.9054 2.00000
26 -11.3047 2.00000
27 -11.2699 2.00000
28 -10.7124 2.00000
29 -10.6140 2.00000
30 -10.3971 2.00000
31 -10.2641 2.00000
32 -10.1533 2.00000
33 -10.1429 2.00000
34 -10.0969 2.00000
35 -10.0263 2.00000
36 -10.0044 2.00000
37 -9.9848 2.00000
38 -9.9510 2.00000
39 -9.9180 2.00000
40 -9.8792 2.00000
41 -9.8717 2.00000
42 -9.6175 2.00000
43 -9.5502 2.00000
44 -9.4881 2.00000
45 -9.4539 2.00000
46 -9.2137 2.00000
47 -9.1613 2.00000
48 -9.1160 2.00000
49 -9.0716 2.00000
50 -8.8104 2.00000
51 -8.6612 2.00000
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soft charge-density along one line, spin component 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 29060.47035-34524.69404 28566.23131 136.41106 -56.05728 -35.06920
Hartree 33513.21513-28261.91125 32548.64807 82.05963 -38.49866 -11.96265
E(xc) -1328.62652 -1329.48778 -1327.60889 0.17535 -0.06384 -0.10023
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n-local 896.39011 903.61415 908.02903 2.12171 -2.49280 1.11893
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Kinetic 4574.57008 4538.42416 4505.82026 -4.55672 17.11406 3.39581
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -0.6582617 -14.2200458 -21.5259494 -3.1664455 4.1649545 -1.3013458
in kB -0.5014356 -10.8322222 -16.3975468 -2.4120626 3.1726840 -0.9913095
external PRESSURE = -9.2437349 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
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length of vectors
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0.259E+02 0.625E+03 0.502E+02 -.495E+02 -.646E+03 -.565E+02 0.236E+02 0.209E+02 0.633E+01 0.489E-05 0.328E-03 -.196E-03
0.262E+02 0.626E+03 -.499E+02 -.501E+02 -.647E+03 0.564E+02 0.239E+02 0.208E+02 -.650E+01 -.735E-04 -.365E-03 -.269E-03
-.419E+01 -.430E+03 0.938E+01 0.264E+02 0.451E+03 -.160E+02 -.222E+02 -.209E+02 0.663E+01 -.129E-04 -.414E-03 0.228E-04
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0.263E+02 0.625E+03 0.505E+02 -.502E+02 -.646E+03 -.569E+02 0.239E+02 0.208E+02 0.639E+01 0.340E-04 -.246E-03 0.367E-03
0.260E+02 0.620E+03 -.504E+02 -.497E+02 -.640E+03 0.562E+02 0.237E+02 0.204E+02 -.588E+01 0.121E-04 0.377E-03 0.112E-03
0.411E+02 -.304E+03 0.485E+02 -.688E+02 0.303E+03 -.275E+02 0.277E+02 0.747E+00 -.211E+02 -.998E-04 -.505E-03 -.238E-03
-.468E+02 -.443E+03 -.228E+02 0.688E+02 0.463E+03 0.281E+02 -.221E+02 -.206E+02 -.523E+01 0.172E-03 -.264E-03 0.190E-03
0.259E+02 0.624E+03 0.501E+02 -.495E+02 -.644E+03 -.563E+02 0.236E+02 0.209E+02 0.624E+01 0.624E-06 0.347E-03 -.193E-03
0.261E+02 0.625E+03 -.499E+02 -.499E+02 -.646E+03 0.563E+02 0.238E+02 0.208E+02 -.647E+01 -.345E-05 -.318E-03 -.301E-03
-.429E+02 -.450E+03 0.670E+01 0.649E+02 0.472E+03 -.134E+02 -.221E+02 -.213E+02 0.677E+01 -.124E-04 -.471E-03 0.709E-04
-.157E+01 -.199E+03 -.163E+02 -.120E+01 0.193E+03 -.133E+01 0.279E+01 0.649E+01 0.177E+02 -.463E-04 -.481E-03 -.627E-04
0.261E+02 0.625E+03 0.507E+02 -.500E+02 -.646E+03 -.571E+02 0.238E+02 0.208E+02 0.642E+01 -.204E-04 -.272E-03 0.383E-03
0.260E+02 0.621E+03 -.505E+02 -.497E+02 -.642E+03 0.564E+02 0.237E+02 0.205E+02 -.595E+01 0.143E-04 0.383E-03 0.115E-03
0.402E+02 -.861E+02 0.309E+02 -.452E+02 0.870E+02 -.353E+02 0.505E+01 -.936E+00 0.445E+01 0.185E-03 -.120E-03 0.178E-03
-.412E+02 0.109E+03 -.309E+02 0.465E+02 -.110E+03 0.356E+02 -.528E+01 0.819E+00 -.467E+01 -.728E-05 0.964E-04 -.220E-04
-.417E+02 0.110E+03 0.312E+02 0.470E+02 -.111E+03 -.359E+02 -.531E+01 0.867E+00 0.470E+01 -.116E-03 -.161E-04 0.875E-04
0.409E+02 -.847E+02 -.286E+02 -.459E+02 0.857E+02 0.329E+02 0.503E+01 -.102E+01 -.439E+01 -.546E-04 -.997E-04 0.767E-04
0.423E+02 -.123E+03 0.110E+02 -.491E+02 0.131E+03 -.165E+02 0.508E+01 -.679E+01 0.457E+01 -.486E-04 -.121E-03 -.591E-04
-.416E+02 0.110E+03 -.310E+02 0.469E+02 -.111E+03 0.357E+02 -.530E+01 0.862E+00 -.470E+01 -.188E-04 -.166E-04 0.217E-04
-.412E+02 0.109E+03 0.303E+02 0.465E+02 -.110E+03 -.350E+02 -.528E+01 0.873E+00 0.465E+01 -.107E-04 0.957E-04 0.991E-05
-.347E+02 -.115E+03 0.230E+02 0.400E+02 0.121E+03 -.232E+02 -.549E+01 -.580E+01 0.908E-01 -.858E-04 -.251E-03 -.290E-04
0.367E+02 -.824E+02 0.290E+02 -.417E+02 0.833E+02 -.332E+02 0.505E+01 -.911E+00 0.431E+01 0.236E-03 -.109E-03 0.215E-03
-.413E+02 0.110E+03 -.310E+02 0.466E+02 -.110E+03 0.357E+02 -.528E+01 0.829E+00 -.469E+01 -.164E-04 0.923E-04 -.313E-04
-.416E+02 0.110E+03 0.311E+02 0.469E+02 -.111E+03 -.358E+02 -.530E+01 0.870E+00 0.470E+01 -.102E-04 -.209E-04 -.335E-05
0.340E+02 -.840E+02 -.329E+02 -.388E+02 0.849E+02 0.372E+02 0.493E+01 -.912E+00 -.439E+01 -.463E-04 -.106E-03 0.699E-04
-.417E+02 0.110E+03 -.310E+02 0.470E+02 -.111E+03 0.357E+02 -.531E+01 0.859E+00 -.470E+01 0.195E-04 -.209E-04 0.429E-04
-.412E+02 0.109E+03 0.305E+02 0.465E+02 -.110E+03 -.351E+02 -.528E+01 0.840E+00 0.466E+01 0.110E-04 0.943E-04 -.992E-05
0.716E+01 -.360E+02 -.369E+01 -.536E+01 0.160E+02 -.940E-01 -.118E+01 0.122E+02 0.234E+01 -.304E-04 -.665E-04 0.873E-07
0.304E+02 -.465E+03 -.628E+02 -.374E+02 0.475E+03 0.694E+02 0.738E+01 -.107E+02 -.771E+01 -.866E-04 -.118E-02 -.432E-04
-.214E+03 -.765E+03 -.781E+02 0.258E+03 0.780E+03 0.704E+02 -.442E+02 -.148E+02 0.768E+01 -.127E-03 -.156E-02 -.155E-03
0.309E+02 -.759E+03 0.362E+03 -.288E+02 0.778E+03 -.407E+03 -.218E+01 -.197E+02 0.457E+02 -.132E-05 -.151E-02 -.715E-05
0.523E+02 -.785E+03 -.334E+03 -.654E+02 0.802E+03 0.378E+03 0.132E+02 -.172E+02 -.439E+02 -.572E-04 -.168E-02 -.144E-03
0.196E+03 -.743E+03 0.188E+02 -.235E+03 0.754E+03 -.630E+01 0.386E+02 -.111E+02 -.126E+02 0.131E-03 -.141E-02 -.242E-03
0.715E+02 -.911E+03 -.112E+03 -.774E+02 0.978E+03 0.123E+03 0.467E+01 -.577E+02 -.923E+01 -.270E-04 -.679E-03 -.255E-03
-.197E+03 -.844E+03 0.263E+03 0.204E+03 0.854E+03 -.273E+03 -.732E+01 -.123E+02 0.103E+02 -.172E-03 -.916E-03 -.289E-03
-----------------------------------------------------------------------------------------------
-.889E+02 0.450E+02 0.344E+02 0.114E-12 -.682E-12 0.171E-12 0.889E+02 -.450E+02 -.344E+02 -.162E-03 -.519E-02 -.106E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50326 7.78357 0.68238 0.000857 0.000557 0.003397
6.50723 9.75572 4.81760 0.006101 -0.010875 -0.006659
0.75515 7.77957 2.08856 0.001320 -0.005341 0.000188
0.75698 9.70709 3.44345 -0.003501 -0.000191 0.001391
6.56960 13.71449 4.72786 -0.034607 0.152609 0.151833
0.78906 13.61003 3.32436 0.009418 -0.040092 0.014524
6.49628 11.61564 0.71575 -0.000172 -0.029341 0.025688
6.47545 5.81136 4.79049 0.006850 0.015286 -0.003119
0.76031 11.60923 2.08467 -0.003832 0.013167 -0.029183
0.72732 5.79271 3.40314 0.002780 0.013649 0.004881
2.55889 16.65304 5.66108 0.264522 -0.486152 0.323195
6.50559 7.79624 6.11983 0.003257 -0.006084 0.003158
6.50777 9.72371 10.17685 0.000825 0.009843 0.002750
0.75668 7.81378 7.52090 0.002571 -0.009989 -0.003226
0.76476 9.79613 8.80540 -0.004553 -0.042020 0.021851
6.51594 13.60044 10.28896 -0.177925 0.042305 0.029138
0.75881 13.64356 8.95685 0.159096 2.369005 -1.038326
6.51837 11.75323 6.08719 -0.018537 0.005694 0.013195
6.47578 5.79178 10.21497 0.002900 0.013911 -0.010820
0.76448 11.77475 7.49164 -0.020194 -0.082897 -0.048662
0.72909 5.81699 8.83250 0.003926 0.011878 0.007401
2.67136 7.78350 0.68346 0.001897 -0.001130 0.001624
2.67744 9.74381 4.81009 -0.009742 0.006694 0.000675
4.58779 7.78613 2.08782 0.001493 -0.000885 0.006166
4.59494 9.71490 3.44380 0.004540 -0.013522 0.026359
2.70112 13.64772 4.69123 0.058327 0.260924 0.119497
4.64628 13.66354 3.36221 0.000021 -0.054911 -0.038101
2.69506 11.61154 0.73053 -0.004112 0.001261 0.016691
2.64336 5.80467 4.78876 0.002545 0.021626 0.000126
4.60348 11.64371 2.12893 0.013726 -0.049182 -0.081049
4.55973 5.79792 3.40344 0.004419 0.018997 0.003953
2.66987 7.78886 6.11941 0.002743 -0.003416 -0.004870
2.68203 9.72519 10.18123 -0.001975 0.012133 0.010836
4.58762 7.80231 7.51349 0.001894 -0.001638 0.001532
4.59437 9.77689 8.80224 0.001678 0.006305 -0.006568
2.68695 13.59408 10.30660 0.005298 0.045639 -0.008346
4.58732 13.67766 8.92049 -0.056809 -0.007875 0.030259
2.68500 11.72878 6.09664 -0.000098 0.045860 0.030183
2.64422 5.79175 10.21620 0.004890 0.015231 -0.007999
4.60242 11.76116 7.49277 0.006641 0.021683 0.023822
4.55952 5.81091 8.83182 0.004985 0.012415 0.003820
4.63194 16.71312 8.05374 -0.121176 0.091370 -0.486436
2.67207 15.00129 5.66578 0.154574 0.560640 -0.310526
0.86113 14.93249 2.28620 -0.048683 0.054391 -0.036681
2.55983 4.50555 5.86248 -0.002393 -0.015143 0.001709
0.64229 4.48459 2.34047 -0.006358 -0.021038 -0.005145
2.77725 14.91940 0.50220 -0.020757 -0.027581 0.022296
0.92752 15.22925 8.24644 1.843577 -3.493946 2.124973
2.55913 4.48704 0.44542 -0.006099 -0.020693 0.002981
0.64492 4.53242 7.74202 -0.006073 -0.023014 -0.004751
6.56228 15.03983 5.73623 0.021514 -0.066764 -0.140252
4.71467 14.94748 2.27650 -0.094200 0.043777 0.020998
6.39031 4.51421 5.86641 -0.004073 -0.017092 0.002447
4.47642 4.49059 2.33940 -0.004857 -0.014542 -0.002049
6.60874 14.93378 0.47563 -0.048750 -0.000122 0.058970
4.53678 15.08575 8.04346 0.019591 0.106626 0.096283
6.39161 4.48741 0.44452 -0.006252 -0.018711 0.003179
4.47499 4.52367 7.74456 -0.004742 -0.023033 -0.004807
0.09493 15.03622 1.63237 0.032873 -0.025517 0.025197
7.15062 4.43014 6.51842 0.005593 0.007238 0.000941
1.40091 4.39455 1.68905 0.005819 0.005944 -0.003775
2.00952 15.03474 1.15312 0.049909 -0.018053 -0.064956
0.41066 15.86437 7.80254 -1.742561 1.164060 -0.914579
7.14968 4.39797 1.09691 0.006650 0.004242 0.001881
1.40675 4.44039 7.09294 0.006613 0.004441 -0.004920
7.25610 15.73488 5.70240 -0.152106 -0.139042 -0.113152
3.93657 15.04866 1.63189 0.053714 -0.043813 0.074528
3.31893 4.42026 6.51535 0.007542 0.008455 -0.000063
5.23456 4.40004 1.68727 0.005277 0.007497 -0.001442
5.84497 15.03553 1.13733 0.059314 -0.009007 -0.067100
3.31797 4.39803 1.09677 0.005163 0.006282 0.003423
5.23620 4.43633 7.09390 0.006515 0.003722 -0.003502
3.38330 18.98609 7.04375 0.617705 -7.782027 -1.441033
3.57606 17.39715 6.84562 0.370043 -0.766384 -1.070930
6.14572 17.14023 7.80866 0.050743 0.090964 0.027566
2.60671 17.21479 4.17790 -0.002713 -0.237066 -0.029263
4.21228 17.24254 9.49768 0.021702 -0.009402 -0.150312
1.02986 16.89927 6.11376 -0.325937 0.260413 -0.056644
3.30382 19.81240 7.19895 -1.226037 9.409311 2.254871
4.36543 18.45598 5.55114 0.235876 -1.328510 0.598868
-----------------------------------------------------------------------------------
total drift: 0.043741 -0.002650 0.065154
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -443.9052701000 eV
energy without entropy= -443.8827546223 energy(sigma->0) = -443.89776494
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.932 0.062 1.718
5 0.704 0.921 0.160 1.785
6 0.708 0.932 0.153 1.793
7 0.725 0.940 0.059 1.725
8 0.706 0.915 0.148 1.770
9 0.725 0.940 0.060 1.725
10 0.706 0.917 0.149 1.772
11 0.623 0.930 0.465 2.018
12 0.725 0.927 0.057 1.709
13 0.723 0.930 0.062 1.715
14 0.725 0.924 0.057 1.706
15 0.723 0.921 0.060 1.705
16 0.709 0.932 0.153 1.794
17 0.704 0.884 0.135 1.724
18 0.725 0.922 0.056 1.703
19 0.706 0.918 0.149 1.773
20 0.725 0.921 0.056 1.703
21 0.706 0.916 0.149 1.771
22 0.724 0.925 0.057 1.706
23 0.723 0.927 0.061 1.712
24 0.724 0.925 0.057 1.706
25 0.723 0.933 0.062 1.719
26 0.705 0.914 0.159 1.779
27 0.709 0.924 0.151 1.784
28 0.725 0.941 0.059 1.725
29 0.706 0.916 0.148 1.770
30 0.726 0.938 0.059 1.723
31 0.706 0.917 0.148 1.771
32 0.725 0.927 0.057 1.709
33 0.723 0.930 0.062 1.714
34 0.725 0.926 0.057 1.708
35 0.723 0.923 0.060 1.707
36 0.709 0.928 0.152 1.789
37 0.704 0.912 0.161 1.777
38 0.724 0.924 0.056 1.704
39 0.706 0.918 0.149 1.773
40 0.724 0.919 0.056 1.698
41 0.706 0.916 0.149 1.771
42 0.623 0.944 0.481 2.048
43 1.239 2.953 0.005 4.197
44 1.247 2.935 0.009 4.191
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.247 2.934 0.009 4.190
48 1.234 2.954 0.009 4.197
49 1.247 2.932 0.009 4.188
50 1.246 2.933 0.009 4.189
51 1.244 2.938 0.010 4.192
52 1.246 2.935 0.009 4.190
53 1.247 2.932 0.009 4.188
54 1.247 2.932 0.009 4.188
55 1.247 2.932 0.009 4.189
56 1.238 2.966 0.005 4.209
57 1.247 2.932 0.009 4.188
58 1.247 2.933 0.009 4.189
59 0.136 0.006 0.000 0.142
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 0.161 0.007 0.001 0.169
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 0.135 0.006 0.000 0.141
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.135 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 0.182 0.013 0.001 0.197
74 1.011 2.030 0.008 3.049
75 1.474 3.753 0.006 5.232
76 1.476 3.747 0.006 5.229
77 1.475 3.745 0.006 5.227
78 1.472 3.761 0.005 5.237
79 1.470 3.826 0.012 5.307
80 1.499 3.583 0.002 5.085
--------------------------------------------------
tot 61.86 110.37 4.96 177.19
total amount of memory used by VASP MPI-rank0 810216. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9201. 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): 854.085
User time (sec): 852.241
System time (sec): 1.844
Elapsed time (sec): 854.133
Maximum memory used (kb): 1590588.
Average memory used (kb): N/A
Minor page faults: 198465
Major page faults: 0
Voluntary context switches: 9237