./iterations/neb0_image09_iter37_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 16:31:40
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 0.850 0.308 0.063- 13 2.36 24 2.38 3 2.38 19 2.38
2 0.850 0.385 0.444- 12 2.35 25 2.35 4 2.35 18 2.36
3 0.100 0.308 0.192- 4 2.35 1 2.38 22 2.38 10 2.38
4 0.100 0.384 0.318- 9 2.34 2 2.35 3 2.35 23 2.35
5 0.860 0.543 0.440- 51 1.64 6 2.37 18 2.38 27 2.38
6 0.104 0.538 0.305- 44 1.68 9 2.35 26 2.37 5 2.37
7 0.848 0.459 0.067- 13 2.34 16 2.35 9 2.36 30 2.37
8 0.846 0.230 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.099 0.459 0.192- 4 2.34 6 2.35 7 2.36 28 2.37
10 0.096 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38
11 0.350 0.659 0.518- 76 1.61 43 1.70 80 1.71 74 1.72 78 1.77
12 0.850 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.849 0.385 0.939- 7 2.34 35 2.35 1 2.36 15 2.36
14 0.100 0.310 0.695- 15 2.37 32 2.37 12 2.37 21 2.39
15 0.101 0.388 0.813- 13 2.36 33 2.36 14 2.37 20 2.39
16 0.852 0.538 0.951- 55 1.67 7 2.35 17 2.39 37 2.40
17 0.104 0.543 0.821- 48 1.61 16 2.39 20 2.40 36 2.40
18 0.851 0.464 0.560- 2 2.36 5 2.38 20 2.38 40 2.38
19 0.846 0.229 0.943- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.101 0.467 0.690- 18 2.38 38 2.38 15 2.39 17 2.40
21 0.096 0.231 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.350 0.308 0.063- 33 2.36 24 2.38 3 2.38 39 2.38
23 0.350 0.385 0.443- 25 2.35 32 2.35 4 2.35 38 2.37
24 0.600 0.308 0.192- 25 2.36 1 2.38 22 2.38 31 2.38
25 0.601 0.384 0.318- 30 2.34 2 2.35 23 2.35 24 2.36
26 0.352 0.541 0.435- 43 1.61 27 2.37 6 2.37 38 2.38
27 0.607 0.542 0.312- 52 1.67 26 2.37 5 2.38 30 2.38
28 0.354 0.459 0.069- 33 2.34 36 2.34 9 2.37 30 2.37
29 0.346 0.230 0.442- 45 1.69 10 2.37 31 2.37 32 2.39
30 0.603 0.461 0.199- 25 2.34 7 2.37 28 2.37 27 2.38
31 0.596 0.230 0.314- 54 1.69 8 2.37 29 2.37 24 2.38
32 0.349 0.308 0.565- 23 2.35 34 2.37 14 2.37 29 2.39
33 0.351 0.385 0.940- 28 2.34 35 2.36 22 2.36 15 2.36
34 0.599 0.309 0.694- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.600 0.387 0.812- 13 2.35 33 2.36 34 2.36 40 2.38
36 0.354 0.537 0.954- 47 1.67 28 2.34 37 2.39 17 2.40
37 0.601 0.542 0.819- 56 1.62 40 2.39 36 2.39 16 2.40
38 0.352 0.464 0.560- 23 2.37 26 2.38 40 2.38 20 2.38
39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.602 0.465 0.691- 35 2.38 38 2.38 18 2.38 37 2.39
41 0.596 0.230 0.815- 58 1.69 39 2.36 19 2.36 34 2.39
42 0.590 0.663 0.744- 75 1.59 77 1.60 56 1.66 74 1.68
43 0.336 0.593 0.523- 26 1.61 11 1.70
44 0.113 0.589 0.208- 59 1.01 6 1.68
45 0.335 0.178 0.540- 68 1.00 29 1.69
46 0.085 0.177 0.216- 61 1.00 10 1.69
47 0.364 0.589 0.047- 62 1.01 36 1.67
48 0.109 0.604 0.781- 63 1.00 17 1.61
49 0.335 0.178 0.041- 71 1.00 39 1.69
50 0.085 0.180 0.714- 65 1.01 21 1.69
51 0.874 0.591 0.540- 66 0.99 5 1.64
52 0.617 0.591 0.210- 67 1.01 27 1.67
53 0.835 0.179 0.541- 60 1.01 8 1.69
54 0.585 0.178 0.216- 69 1.00 31 1.69
55 0.861 0.590 0.044- 70 1.02 16 1.67
56 0.596 0.597 0.744- 37 1.62 42 1.66
57 0.835 0.178 0.041- 64 1.00 19 1.69
58 0.585 0.179 0.714- 72 1.01 41 1.69
59 0.013 0.594 0.149- 44 1.01
60 0.934 0.175 0.601- 53 1.01
61 0.184 0.174 0.156- 46 1.00
62 0.264 0.594 0.107- 47 1.01
63 0.109 0.626 0.704- 48 1.00
64 0.934 0.174 0.101- 57 1.00
65 0.185 0.176 0.654- 50 1.01
66 0.952 0.622 0.533- 51 0.99
67 0.515 0.596 0.151- 52 1.01
68 0.434 0.175 0.601- 45 1.00
69 0.684 0.174 0.156- 54 1.00
70 0.763 0.595 0.106- 55 1.02
71 0.434 0.174 0.101- 49 1.00
72 0.684 0.176 0.654- 58 1.01
73 0.440 0.752 0.650- 79 0.98
74 0.444 0.689 0.645- 42 1.68 11 1.72
75 0.787 0.680 0.720- 42 1.59
76 0.265 0.682 0.393- 11 1.61
77 0.544 0.680 0.882- 42 1.60
78 0.141 0.663 0.586- 11 1.77
79 0.436 0.791 0.661- 73 0.98
80 0.554 0.658 0.454- 11 1.71
LATTYP: Found a simple orthorhombic cell.
ALAT = 7.6631000000
B/A-ratio = 1.4142135689
C/A-ratio = 3.3049549138
Lattice vectors:
A1 = ( -7.6631000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 10.8372600000)
A3 = ( 0.0000000000, 25.3262000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2103.2651
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
position of ions in fractional coordinates (direct lattice)
0.849554460 0.308002080 0.062502840
0.850201240 0.385327200 0.444315530
0.099509340 0.307672150 0.192489870
0.099606410 0.383628010 0.317703250
0.859975950 0.542869800 0.439739420
0.103675780 0.537826920 0.305010520
0.847505800 0.459075650 0.066578780
0.845909080 0.230029130 0.442229290
0.099406530 0.458697220 0.192370210
0.095659290 0.229234430 0.313629840
0.350047830 0.659338140 0.518045460
0.850154410 0.308262600 0.565130690
0.849436380 0.384701270 0.938949900
0.099836710 0.309625210 0.694711730
0.100585850 0.388271160 0.813168070
0.852492290 0.537559540 0.951018510
0.103691370 0.543041750 0.820763170
0.851220110 0.464421360 0.560079370
0.845956190 0.229318680 0.942554660
0.101280790 0.466638970 0.690294320
0.096151060 0.230521450 0.814917170
0.349608280 0.308015310 0.062612900
0.350144110 0.384997160 0.443450300
0.599639720 0.308222650 0.192449840
0.600715040 0.384120670 0.318151260
0.351868860 0.541225350 0.435464960
0.607064090 0.541965140 0.311912080
0.353994930 0.458940070 0.068994590
0.345507640 0.229687000 0.442082230
0.602523450 0.461153880 0.199417080
0.595790430 0.229778370 0.313869420
0.349099150 0.307948900 0.564786210
0.351213270 0.384901150 0.939738980
0.599465730 0.308759540 0.693557790
0.600197680 0.386881480 0.812170320
0.354013660 0.537138550 0.953515030
0.600996780 0.541646780 0.818767330
0.351618390 0.464012060 0.560323880
0.346200120 0.229313740 0.942687070
0.601516390 0.465007030 0.690783660
0.595994130 0.230023720 0.814600290
0.590113190 0.662788450 0.744012460
0.335827440 0.592504690 0.523055850
0.113119270 0.589483490 0.208414350
0.334859310 0.178114830 0.540302380
0.084564120 0.177493590 0.215913290
0.363881450 0.589473650 0.046744140
0.109322270 0.604470960 0.781091660
0.334856480 0.177817740 0.041058550
0.084973130 0.180001400 0.713826100
0.874345470 0.591037040 0.539928620
0.616707120 0.591475070 0.209930170
0.834602790 0.178572440 0.540738180
0.585032970 0.178129110 0.215882760
0.861492250 0.590117290 0.043804440
0.596073630 0.597112300 0.743694220
0.834868580 0.177814300 0.040894280
0.584751020 0.179233330 0.714270470
0.012931890 0.594380080 0.148997850
0.933746620 0.175334880 0.600980850
0.183570390 0.173936100 0.155797820
0.263551370 0.594153230 0.106864150
0.108763660 0.626215120 0.703898740
0.933875060 0.174130470 0.100990680
0.184548450 0.176101300 0.654124650
0.951846960 0.621992090 0.533166660
0.515094660 0.595608670 0.151302430
0.433870020 0.174729460 0.600559520
0.684004880 0.174481510 0.155755990
0.762954580 0.594535410 0.105616810
0.433853620 0.174298670 0.101205960
0.684096510 0.175667860 0.654261680
0.440358930 0.752350510 0.650238710
0.444324030 0.688769430 0.644957100
0.787081900 0.680465390 0.720452270
0.264922990 0.682129960 0.392574870
0.543886010 0.679686370 0.882188860
0.140577520 0.662610440 0.586346890
0.436249980 0.790918490 0.660709880
0.553513450 0.658497890 0.454159220
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)
0.84955446 0.30800208 0.06250284
0.85020124 0.38532720 0.44431553
0.09950934 0.30767215 0.19248987
0.09960641 0.38362801 0.31770325
0.85997595 0.54286980 0.43973942
0.10367578 0.53782692 0.30501052
0.84750580 0.45907565 0.06657878
0.84590908 0.23002913 0.44222929
0.09940653 0.45869722 0.19237021
0.09565929 0.22923443 0.31362984
0.35004783 0.65933814 0.51804546
0.85015441 0.30826260 0.56513069
0.84943638 0.38470127 0.93894990
0.09983671 0.30962521 0.69471173
0.10058585 0.38827116 0.81316807
0.85249229 0.53755954 0.95101851
0.10369137 0.54304175 0.82076317
0.85122011 0.46442136 0.56007937
0.84595619 0.22931868 0.94255466
0.10128079 0.46663897 0.69029432
0.09615106 0.23052145 0.81491717
0.34960828 0.30801531 0.06261290
0.35014411 0.38499716 0.44345030
0.59963972 0.30822265 0.19244984
0.60071504 0.38412067 0.31815126
0.35186886 0.54122535 0.43546496
0.60706409 0.54196514 0.31191208
0.35399493 0.45894007 0.06899459
0.34550764 0.22968700 0.44208223
0.60252345 0.46115388 0.19941708
0.59579043 0.22977837 0.31386942
0.34909915 0.30794890 0.56478621
0.35121327 0.38490115 0.93973898
0.59946573 0.30875954 0.69355779
0.60019768 0.38688148 0.81217032
0.35401366 0.53713855 0.95351503
0.60099678 0.54164678 0.81876733
0.35161839 0.46401206 0.56032388
0.34620012 0.22931374 0.94268707
0.60151639 0.46500703 0.69078366
0.59599413 0.23002372 0.81460029
0.59011319 0.66278845 0.74401246
0.33582744 0.59250469 0.52305585
0.11311927 0.58948349 0.20841435
0.33485931 0.17811483 0.54030238
0.08456412 0.17749359 0.21591329
0.36388145 0.58947365 0.04674414
0.10932227 0.60447096 0.78109166
0.33485648 0.17781774 0.04105855
0.08497313 0.18000140 0.71382610
0.87434547 0.59103704 0.53992862
0.61670712 0.59147507 0.20993017
0.83460279 0.17857244 0.54073818
0.58503297 0.17812911 0.21588276
0.86149225 0.59011729 0.04380444
0.59607363 0.59711230 0.74369422
0.83486858 0.17781430 0.04089428
0.58475102 0.17923333 0.71427047
0.01293189 0.59438008 0.14899785
0.93374662 0.17533488 0.60098085
0.18357039 0.17393610 0.15579782
0.26355137 0.59415323 0.10686415
0.10876366 0.62621512 0.70389874
0.93387506 0.17413047 0.10099068
0.18454845 0.17610130 0.65412465
0.95184696 0.62199209 0.53316666
0.51509466 0.59560867 0.15130243
0.43387002 0.17472946 0.60055952
0.68400488 0.17448151 0.15575599
0.76295458 0.59453541 0.10561681
0.43385362 0.17429867 0.10120596
0.68409651 0.17566786 0.65426168
0.44035893 0.75235051 0.65023871
0.44432403 0.68876943 0.64495710
0.78708190 0.68046539 0.72045227
0.26492299 0.68212996 0.39257487
0.54388601 0.67968637 0.88218886
0.14057752 0.66261044 0.58634689
0.43624998 0.79091849 0.66070988
0.55351345 0.65849789 0.45415922
position of ions in cartesian coordinates (Angst):
6.51022078 7.80052228 0.67735953
6.51517712 9.75887373 4.81516292
0.76255002 7.79216641 2.08606277
0.76329388 9.71583971 3.44303272
6.59008170 13.74882913 4.76557043
0.79447787 13.62111214 3.30547831
6.49452170 11.62664173 0.72153155
6.48228587 5.82576375 4.79255380
0.76176218 11.61705753 2.08476598
0.73304671 5.80563702 3.39888812
2.68245153 16.69852960 5.61419334
6.51481826 7.80712026 6.12446822
6.50931592 9.74302130 10.17564419
0.76505869 7.84162999 7.52877164
0.77079943 9.83343305 8.81251380
6.53273367 13.61434042 10.30643486
0.79459734 13.75318397 8.89482387
6.52298482 11.76202825 6.06972575
6.48264688 5.80777075 10.21470991
0.77612482 11.81819188 7.48089902
0.73681519 5.83823235 8.83146925
2.67908321 7.80085734 0.67855228
2.68318933 9.75051507 4.80578620
4.59509914 7.80610848 2.08562895
4.60333942 9.72831691 3.44788792
2.69640626 13.70718146 4.71924699
4.65199283 13.72591753 3.38027231
2.71269855 11.62320800 0.74771231
2.64765960 5.81709890 4.79096007
4.61719745 11.67927540 2.16113474
4.56560164 5.81941295 3.40148451
2.67518170 7.79917543 6.12073500
2.69138241 9.74808351 10.18419566
4.59376584 7.81970586 7.51626610
4.59937484 9.79823774 8.80170092
2.71284208 13.60367835 10.33349029
4.60549842 13.71785468 8.87319443
2.69448688 11.75166223 6.07237557
2.65296614 5.80764564 10.21614488
4.60948025 11.77686104 7.48620213
4.56716262 5.82562674 8.82803514
4.52209639 16.78591284 8.06305647
2.57347926 15.00589228 5.66849224
0.86684428 14.92937676 2.25864050
2.56606038 4.51097181 5.85539737
0.64802331 4.49523816 2.33990846
2.78845994 14.92912755 0.50657840
0.83774749 15.30895243 8.46489340
2.56603869 4.50344765 0.44496218
0.65115759 4.55875146 7.73591904
6.70019677 14.96872228 5.85134684
4.72588833 14.97981592 2.27506783
6.39564464 4.52256133 5.86012025
4.48316615 4.51133347 2.33957760
6.60170126 14.94542851 0.47472011
4.56777183 15.12258553 8.05960762
6.39768142 4.50336052 0.44318194
4.48100554 4.53929916 7.74073479
0.09909837 15.05338878 1.61472844
7.15539372 4.44056624 6.51298573
1.40671826 4.40514046 1.68842148
2.01962050 15.04764353 1.15811458
0.83346680 15.85964937 7.62833366
7.15637797 4.41006311 1.09446226
1.41421323 4.45997674 7.08891890
7.29409844 15.75269607 5.77806572
3.94722189 15.08450430 1.63970377
3.32478935 4.42523325 6.50841966
5.24159780 4.41895362 1.68796816
5.84659724 15.05732270 1.14459683
3.32466368 4.41432298 1.09679530
5.24229997 4.44899936 7.09040393
3.37451452 19.05417949 7.04680596
3.40489947 17.44391234 6.98956778
6.03148731 17.23360256 7.80772857
2.03013136 17.27575979 4.25443594
4.16785288 17.21387294 9.56051004
1.07725959 16.78140453 6.35439370
3.34302722 20.03095986 7.16028475
4.24162892 16.67724926 4.92184155
--------------------------------------------------------------------------------------------------------
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 810221. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9206. 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 2358
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) : 0.2097489E+04 (-0.1161193E+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 = 24160.91892448
-Hartree energ DENC = -38334.49612179
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.30048275
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00070410
eigenvalues EBANDS = -539.32208739
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2097.48925503 eV
energy without entropy = 2097.48855093 energy(sigma->0) = 2097.48902033
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) :-0.2240145E+04 (-0.2150452E+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 = 24160.91892448
-Hartree energ DENC = -38334.49612179
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.30048275
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01523102
eigenvalues EBANDS = -2779.48139763
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.65552829 eV
energy without entropy = -142.67075931 energy(sigma->0) = -142.66060530
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) :-0.3238106E+03 (-0.3204825E+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 = 24160.91892448
-Hartree energ DENC = -38334.49612179
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.30048275
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01479606
eigenvalues EBANDS = -3103.26199947
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -466.46615721 eV
energy without entropy = -466.45136115 energy(sigma->0) = -466.46122519
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.1277679E+02 (-0.1272754E+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 = 24160.91892448
-Hartree energ DENC = -38334.49612179
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.30048275
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01604768
eigenvalues EBANDS = -3116.03753316
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -479.24294251 eV
energy without entropy = -479.22689483 energy(sigma->0) = -479.23759329
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.4586926E+00 (-0.4584505E+00)
number of electron 325.9999814 magnetization
augmentation part 12.2090510 magnetization
Broyden mixing:
rms(total) = 0.42760E+01 rms(broyden)= 0.42727E+01
rms(prec ) = 0.44594E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24160.91892448
-Hartree energ DENC = -38334.49612179
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.30048275
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01608261
eigenvalues EBANDS = -3116.49619084
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -479.70163512 eV
energy without entropy = -479.68555251 energy(sigma->0) = -479.69627425
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) : 0.3255293E+02 (-0.1428127E+02)
number of electron 325.9999847 magnetization
augmentation part 9.4498359 magnetization
Broyden mixing:
rms(total) = 0.27130E+01 rms(broyden)= 0.27111E+01
rms(prec ) = 0.27734E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9094
0.9094
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24160.91892448
-Hartree energ DENC = -38740.07981369
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.54293804
PAW double counting = 19912.72855331 -19243.75599037
entropy T*S EENTRO = 0.00971708
eigenvalues EBANDS = -2698.39490436
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.14870130 eV
energy without entropy = -447.15841838 energy(sigma->0) = -447.15194032
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.1877157E+01 (-0.7387856E+01)
number of electron 325.9999857 magnetization
augmentation part 9.1114823 magnetization
Broyden mixing:
rms(total) = 0.13651E+01 rms(broyden)= 0.13633E+01
rms(prec ) = 0.14320E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9960
1.1988 0.7932
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24160.91892448
-Hartree energ DENC = -38795.11709015
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.56357790
PAW double counting = 26918.79086946 -26249.85357901
entropy T*S EENTRO = -0.01446488
eigenvalues EBANDS = -2649.19597024
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -449.02585824 eV
energy without entropy = -449.01139336 energy(sigma->0) = -449.02103661
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2456
total energy-change (2. order) : 0.2748638E+01 (-0.8070336E+00)
number of electron 325.9999852 magnetization
augmentation part 9.0797614 magnetization
Broyden mixing:
rms(total) = 0.87793E+00 rms(broyden)= 0.87609E+00
rms(prec ) = 0.93418E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0479
1.4450 1.1670 0.5318
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24160.91892448
-Hartree energ DENC = -38803.41090379
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.13124243
PAW double counting = 30869.63236026 -30200.28969521
entropy T*S EENTRO = -0.02159604
eigenvalues EBANDS = -2641.11942644
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.27722010 eV
energy without entropy = -446.25562406 energy(sigma->0) = -446.27002142
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.5642190E+00 (-0.1595705E+01)
number of electron 325.9999853 magnetization
augmentation part 9.4170801 magnetization
Broyden mixing:
rms(total) = 0.49549E+00 rms(broyden)= 0.49238E+00
rms(prec ) = 0.57360E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1439
2.1938 0.9666 0.9666 0.4486
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24160.91892448
-Hartree energ DENC = -38822.28589801
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.75748003
PAW double counting = 33174.36707185 -32504.89286134
entropy T*S EENTRO = -0.00672078
eigenvalues EBANDS = -2624.58130952
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.84143908 eV
energy without entropy = -446.83471829 energy(sigma->0) = -446.83919882
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2152
total energy-change (2. order) : 0.8613648E+00 (-0.6651589E-01)
number of electron 325.9999850 magnetization
augmentation part 9.2094574 magnetization
Broyden mixing:
rms(total) = 0.30047E+00 rms(broyden)= 0.29809E+00
rms(prec ) = 0.32963E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1358
2.2688 1.0731 1.0731 0.8567 0.4073
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24160.91892448
-Hartree energ DENC = -38849.58730584
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.57887508
PAW double counting = 35008.62349236 -34339.40716475
entropy T*S EENTRO = -0.05445427
eigenvalues EBANDS = -2598.93431554
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.98007428 eV
energy without entropy = -445.92562001 energy(sigma->0) = -445.96192286
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.8958877E-01 (-0.1954223E+00)
number of electron 325.9999855 magnetization
augmentation part 9.3204499 magnetization
Broyden mixing:
rms(total) = 0.37725E+00 rms(broyden)= 0.37501E+00
rms(prec ) = 0.44138E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1003
2.2941 1.5166 0.9495 0.9495 0.5407 0.3514
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24160.91892448
-Hartree energ DENC = -38854.57246959
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.01708178
PAW double counting = 35071.48196539 -34402.21124824
entropy T*S EENTRO = -0.00138776
eigenvalues EBANDS = -2594.58440332
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.06966305 eV
energy without entropy = -446.06827529 energy(sigma->0) = -446.06920046
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) : 0.5152433E-01 (-0.2149367E+00)
number of electron 325.9999852 magnetization
augmentation part 9.1256655 magnetization
Broyden mixing:
rms(total) = 0.34415E+00 rms(broyden)= 0.34101E+00
rms(prec ) = 0.38898E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1850
2.3177 2.3177 0.9486 0.9486 0.9427 0.5069 0.3128
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24160.91892448
-Hartree energ DENC = -38853.08859779
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.19419730
PAW double counting = 35048.97768308 -34379.66316922
entropy T*S EENTRO = -0.04270330
eigenvalues EBANDS = -2596.19634747
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.01813872 eV
energy without entropy = -445.97543543 energy(sigma->0) = -446.00390429
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2248
total energy-change (2. order) :-0.4004189E-01 (-0.2011716E+00)
number of electron 325.9999855 magnetization
augmentation part 9.3346898 magnetization
Broyden mixing:
rms(total) = 0.38568E+00 rms(broyden)= 0.38314E+00
rms(prec ) = 0.44527E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1246
2.3836 2.3836 0.9572 0.9572 0.9214 0.6438 0.4614 0.2885
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24160.91892448
-Hartree energ DENC = -38851.21735709
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.94374019
PAW double counting = 34736.03448119 -34066.56934141
entropy T*S EENTRO = -0.00788985
eigenvalues EBANDS = -2598.04261233
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.05818061 eV
energy without entropy = -446.05029076 energy(sigma->0) = -446.05555066
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) : 0.1093273E+00 (-0.2485297E-01)
number of electron 325.9999853 magnetization
augmentation part 9.2500672 magnetization
Broyden mixing:
rms(total) = 0.59893E-01 rms(broyden)= 0.57313E-01
rms(prec ) = 0.68006E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1183
2.4757 2.4757 1.0631 0.9814 0.9814 0.6614 0.6614 0.4736 0.2912
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24160.91892448
-Hartree energ DENC = -38850.30688725
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.03727154
PAW double counting = 34734.52159505 -34065.05422635
entropy T*S EENTRO = -0.07418975
eigenvalues EBANDS = -2598.87321523
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.94885332 eV
energy without entropy = -445.87466357 energy(sigma->0) = -445.92412340
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) :-0.7179555E-02 (-0.3021574E-02)
number of electron 325.9999852 magnetization
augmentation part 9.2346386 magnetization
Broyden mixing:
rms(total) = 0.27667E-01 rms(broyden)= 0.26385E-01
rms(prec ) = 0.30413E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1063
2.5799 2.5799 1.1777 0.8890 0.8890 0.7712 0.7712 0.6369 0.4771 0.2912
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24160.91892448
-Hartree energ DENC = -38850.28290541
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.06608950
PAW double counting = 34720.97519855 -34051.49832371
entropy T*S EENTRO = -0.07901575
eigenvalues EBANDS = -2598.93787475
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.95603288 eV
energy without entropy = -445.87701713 energy(sigma->0) = -445.92969429
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.2163451E-02 (-0.3541856E-03)
number of electron 325.9999852 magnetization
augmentation part 9.2356115 magnetization
Broyden mixing:
rms(total) = 0.11626E-01 rms(broyden)= 0.11599E-01
rms(prec ) = 0.14940E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1246
2.8171 2.2794 1.7108 0.9798 0.9798 0.8833 0.6794 0.6794 0.6039 0.4668
0.2908
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24160.91892448
-Hartree energ DENC = -38850.29756416
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.10098549
PAW double counting = 34685.00281597 -34015.51710225
entropy T*S EENTRO = -0.07846616
eigenvalues EBANDS = -2598.96966391
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.95819633 eV
energy without entropy = -445.87973016 energy(sigma->0) = -445.93204094
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) :-0.2227149E-02 (-0.1592228E-03)
number of electron 325.9999852 magnetization
augmentation part 9.2272114 magnetization
Broyden mixing:
rms(total) = 0.26009E-01 rms(broyden)= 0.25952E-01
rms(prec ) = 0.30355E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1406
2.9707 2.1964 2.1964 0.9431 0.9431 0.7726 0.7726 0.7947 0.6944 0.6357
0.4764 0.2910
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24160.91892448
-Hartree energ DENC = -38850.51674543
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.14615382
PAW double counting = 34686.00119635 -34016.52263883
entropy T*S EENTRO = -0.07874912
eigenvalues EBANDS = -2598.79043895
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.96042348 eV
energy without entropy = -445.88167436 energy(sigma->0) = -445.93417377
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.2069352E-02 (-0.1673819E-03)
number of electron 325.9999853 magnetization
augmentation part 9.2385736 magnetization
Broyden mixing:
rms(total) = 0.20041E-01 rms(broyden)= 0.19809E-01
rms(prec ) = 0.23778E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1863
3.2305 2.3992 1.9618 1.3557 0.9156 0.9156 0.8175 0.8175 0.7629 0.7629
0.7169 0.4743 0.2910
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24160.91892448
-Hartree energ DENC = -38850.35818378
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.14313308
PAW double counting = 34669.89129356 -34000.41396193
entropy T*S EENTRO = -0.07874510
eigenvalues EBANDS = -2598.94682734
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.96249283 eV
energy without entropy = -445.88374773 energy(sigma->0) = -445.93624446
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2096
total energy-change (2. order) :-0.2509340E-02 (-0.1635945E-03)
number of electron 325.9999852 magnetization
augmentation part 9.2294603 magnetization
Broyden mixing:
rms(total) = 0.21971E-01 rms(broyden)= 0.21814E-01
rms(prec ) = 0.25124E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2146
3.2682 2.4699 2.4699 1.3929 1.0236 1.0236 0.8985 0.8985 0.7557 0.7557
0.6398 0.6398 0.4767 0.2910
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24160.91892448
-Hartree energ DENC = -38849.72746846
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.13186989
PAW double counting = 34656.53866840 -33987.05905470
entropy T*S EENTRO = -0.07852504
eigenvalues EBANDS = -2599.57129096
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.96500217 eV
energy without entropy = -445.88647713 energy(sigma->0) = -445.93882716
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) :-0.1604810E-02 (-0.6849801E-04)
number of electron 325.9999853 magnetization
augmentation part 9.2354706 magnetization
Broyden mixing:
rms(total) = 0.43182E-02 rms(broyden)= 0.41997E-02
rms(prec ) = 0.49512E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2696
3.8299 2.5992 2.2940 2.0120 0.9630 0.9630 1.0422 1.0422 0.2910 0.7460
0.7460 0.4758 0.7019 0.7019 0.6352
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24160.91892448
-Hartree energ DENC = -38849.59110769
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.13141672
PAW double counting = 34663.63897175 -33994.16005195
entropy T*S EENTRO = -0.07833268
eigenvalues EBANDS = -2599.70830183
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.96660698 eV
energy without entropy = -445.88827430 energy(sigma->0) = -445.94049609
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) :-0.1219273E-02 (-0.3848585E-04)
number of electron 325.9999853 magnetization
augmentation part 9.2358899 magnetization
Broyden mixing:
rms(total) = 0.27449E-02 rms(broyden)= 0.27250E-02
rms(prec ) = 0.31374E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3048
4.5800 2.8142 2.3545 1.5589 1.2300 1.2300 0.9712 0.9712 0.7655 0.7655
0.2910 0.7903 0.7903 0.4760 0.6443 0.6443
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24160.91892448
-Hartree energ DENC = -38849.46672564
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.13380416
PAW double counting = 34663.70367810 -33994.22359090
entropy T*S EENTRO = -0.07842316
eigenvalues EBANDS = -2599.83736750
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.96782625 eV
energy without entropy = -445.88940309 energy(sigma->0) = -445.94168520
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.5760925E-03 (-0.2141562E-04)
number of electron 325.9999853 magnetization
augmentation part 9.2374334 magnetization
Broyden mixing:
rms(total) = 0.11992E-01 rms(broyden)= 0.11959E-01
rms(prec ) = 0.13737E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3064
4.9353 2.8463 2.4169 1.5351 1.2562 1.2562 0.9484 0.9484 0.2910 0.8493
0.8493 0.7738 0.7738 0.4760 0.6977 0.6977 0.6566
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24160.91892448
-Hartree energ DENC = -38849.50153001
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.13763613
PAW double counting = 34667.67861622 -33998.20113299
entropy T*S EENTRO = -0.07856444
eigenvalues EBANDS = -2599.80422594
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.96840235 eV
energy without entropy = -445.88983790 energy(sigma->0) = -445.94221420
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) :-0.1348833E-03 (-0.1196866E-04)
number of electron 325.9999853 magnetization
augmentation part 9.2345071 magnetization
Broyden mixing:
rms(total) = 0.14859E-02 rms(broyden)= 0.12840E-02
rms(prec ) = 0.14752E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3870
5.8663 2.9406 2.2305 1.8298 1.8298 1.1165 1.1165 0.9201 0.9201 0.9310
0.9310 0.7790 0.7790 0.2910 0.4761 0.6881 0.6881 0.6320
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24160.91892448
-Hartree energ DENC = -38849.39683939
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.13557561
PAW double counting = 34668.71866763 -33999.24054420
entropy T*S EENTRO = -0.07864378
eigenvalues EBANDS = -2599.90755178
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.96853723 eV
energy without entropy = -445.88989345 energy(sigma->0) = -445.94232263
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1640
total energy-change (2. order) :-0.2537473E-03 (-0.5734958E-05)
number of electron 325.9999853 magnetization
augmentation part 9.2360599 magnetization
Broyden mixing:
rms(total) = 0.36185E-02 rms(broyden)= 0.36145E-02
rms(prec ) = 0.41974E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4271
6.4337 3.1384 2.4460 2.0836 1.5439 1.0912 1.0912 1.0549 1.0229 1.0229
0.9056 0.9056 0.7813 0.7813 0.2910 0.4761 0.7018 0.7018 0.6426
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24160.91892448
-Hartree energ DENC = -38849.32346534
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.13134849
PAW double counting = 34667.98574385 -33998.50683622
entropy T*S EENTRO = -0.07862496
eigenvalues EBANDS = -2599.97775547
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.96879098 eV
energy without entropy = -445.89016601 energy(sigma->0) = -445.94258266
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1304
total energy-change (2. order) :-0.1447698E-03 (-0.4199588E-05)
number of electron 325.9999853 magnetization
augmentation part 9.2339059 magnetization
Broyden mixing:
rms(total) = 0.40723E-02 rms(broyden)= 0.40348E-02
rms(prec ) = 0.46843E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4470
7.0571 3.0865 2.5041 2.5041 1.3859 1.3859 1.1381 1.1381 0.9308 0.9308
0.8870 0.8870 0.7801 0.7801 0.2910 0.4761 0.7779 0.6918 0.6918 0.6156
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24160.91892448
-Hartree energ DENC = -38849.32705130
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.13460531
PAW double counting = 34670.00561299 -34000.52767643
entropy T*S EENTRO = -0.07861123
eigenvalues EBANDS = -2599.97661378
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.96893575 eV
energy without entropy = -445.89032452 energy(sigma->0) = -445.94273200
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1072
total energy-change (2. order) :-0.4323255E-04 (-0.7650786E-06)
number of electron 325.9999853 magnetization
augmentation part 9.2344229 magnetization
Broyden mixing:
rms(total) = 0.18337E-02 rms(broyden)= 0.18325E-02
rms(prec ) = 0.21295E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4324
7.1425 3.2055 2.4976 2.4976 1.1984 1.1984 1.2804 1.2804 0.9954 0.9954
0.2910 0.8349 0.8349 0.7743 0.7743 0.8998 0.8998 0.4761 0.6923 0.6923
0.6188
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24160.91892448
-Hartree energ DENC = -38849.32064130
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.13424391
PAW double counting = 34669.39790901 -33999.91968792
entropy T*S EENTRO = -0.07860383
eigenvalues EBANDS = -2599.98299753
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.96897898 eV
energy without entropy = -445.89037514 energy(sigma->0) = -445.94277770
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 984
total energy-change (2. order) :-0.2348012E-04 (-0.4444748E-06)
number of electron 325.9999853 magnetization
augmentation part 9.2350302 magnetization
Broyden mixing:
rms(total) = 0.42838E-03 rms(broyden)= 0.39025E-03
rms(prec ) = 0.44486E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4711
7.4246 2.9172 2.9172 2.3607 1.6672 1.4886 1.4886 1.1965 1.1965 1.0040
1.0040 0.2910 0.8254 0.8254 0.7840 0.7840 0.8726 0.8726 0.4761 0.6762
0.6762 0.6146
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24160.91892448
-Hartree energ DENC = -38849.32070800
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.13405750
PAW double counting = 34669.54036273 -34000.06208755
entropy T*S EENTRO = -0.07860940
eigenvalues EBANDS = -2599.98281643
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.96900246 eV
energy without entropy = -445.89039306 energy(sigma->0) = -445.94279933
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1016
total energy-change (2. order) :-0.3208194E-04 (-0.1500137E-06)
number of electron 325.9999853 magnetization
augmentation part 9.2348974 magnetization
Broyden mixing:
rms(total) = 0.19301E-03 rms(broyden)= 0.19292E-03
rms(prec ) = 0.23833E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5105
7.6571 3.8819 2.9686 2.2759 2.2759 1.1715 1.1715 1.2985 1.2985 0.2910
0.9615 0.9615 0.9556 0.9428 0.9428 0.8306 0.8306 0.7868 0.7868 0.4761
0.6795 0.6795 0.6167
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24160.91892448
-Hartree energ DENC = -38849.31103027
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.13414615
PAW double counting = 34669.21499691 -33999.73692255
entropy T*S EENTRO = -0.07861506
eigenvalues EBANDS = -2599.99240841
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.96903454 eV
energy without entropy = -445.89041948 energy(sigma->0) = -445.94282952
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 992
total energy-change (2. order) :-0.1881799E-04 (-0.1253460E-06)
number of electron 325.9999853 magnetization
augmentation part 9.2349314 magnetization
Broyden mixing:
rms(total) = 0.19245E-03 rms(broyden)= 0.19241E-03
rms(prec ) = 0.21735E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4924
7.6922 3.9415 3.0873 2.2876 2.2876 1.1001 1.1001 1.1148 1.1148 1.2476
1.2476 1.0330 1.0330 0.2910 0.8124 0.8124 0.7912 0.7912 0.4761 0.8457
0.7438 0.6742 0.6742 0.6168
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24160.91892448
-Hartree energ DENC = -38849.30248709
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.13386762
PAW double counting = 34669.19831031 -33999.72022703
entropy T*S EENTRO = -0.07860879
eigenvalues EBANDS = -2600.00070706
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.96905336 eV
energy without entropy = -445.89044456 energy(sigma->0) = -445.94285043
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.3062847E-05 (-0.2702867E-07)
number of electron 325.9999853 magnetization
augmentation part 9.2349314 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24160.91892448
-Hartree energ DENC = -38849.30066661
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.13386654
PAW double counting = 34669.12872979 -33999.65056518
entropy T*S EENTRO = -0.07861000
eigenvalues EBANDS = -2600.00260965
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.96905642 eV
energy without entropy = -445.89044642 energy(sigma->0) = -445.94285309
--------------------------------------------------------------------------------------------------------
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 -89.9321 2 -89.9388 3 -89.9265 4 -89.9183 5 -90.0711
6 -90.0823 7 -89.8099 8 -90.2788 9 -89.8029 10 -90.2709
11 -89.7609 12 -89.9010 13 -89.9380 14 -89.9295 15 -90.0239
16 -90.2344 17 -90.2011 18 -89.9162 19 -90.2623 20 -89.9798
21 -90.2779 22 -89.9325 23 -89.9463 24 -89.9321 25 -89.9085
26 -89.9900 27 -90.1475 28 -89.8110 29 -90.2806 30 -89.8336
31 -90.2741 32 -89.9021 33 -89.9472 34 -89.9120 35 -89.9846
36 -90.2130 37 -90.3178 38 -89.9176 39 -90.2636 40 -89.9742
41 -90.2747 42 -90.0319 43 -76.0804 44 -76.8483 45 -77.0497
46 -77.0502 47 -76.8074 48 -76.2624 49 -77.0522 50 -77.0590
51 -76.3700 52 -76.8248 53 -77.0436 54 -77.0506 55 -76.8432
56 -76.5613 57 -77.0524 58 -77.0475 59 -40.0447 60 -40.3584
61 -40.3867 62 -39.9263 63 -39.4002 64 -40.3834 65 -40.3616
66 -39.9343 67 -39.9956 68 -40.3686 69 -40.3836 70 -39.9425
71 -40.3857 72 -40.3544 73 -37.3961 74 -67.9161 75 -80.2315
76 -79.5063 77 -80.2420 78 -79.7084 79 -77.7320 80 -79.1372
E-fermi : -0.9577 XC(G=0): -5.5295 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.6744 2.00000
2 -24.1652 2.00000
3 -24.0907 2.00000
4 -23.3924 2.00000
5 -22.9209 2.00000
6 -21.9645 2.00000
7 -21.7896 2.00000
8 -21.7461 2.00000
9 -21.6717 2.00000
10 -21.2605 2.00000
11 -21.2591 2.00000
12 -21.2574 2.00000
13 -21.2531 2.00000
14 -21.0890 2.00000
15 -21.0496 2.00000
16 -20.8216 2.00000
17 -20.7615 2.00000
18 -20.6261 2.00000
19 -20.5603 2.00000
20 -20.4916 2.00000
21 -20.3586 2.00000
22 -20.0941 2.00000
23 -14.8995 2.00000
24 -12.4410 2.00000
25 -11.7471 2.00000
26 -11.4372 2.00000
27 -11.3686 2.00000
28 -11.0056 2.00000
29 -10.9487 2.00000
30 -10.8157 2.00000
31 -10.6364 2.00000
32 -10.4864 2.00000
33 -10.4786 2.00000
34 -10.3683 2.00000
35 -10.3561 2.00000
36 -10.2369 2.00000
37 -10.1776 2.00000
38 -10.1329 2.00000
39 -10.1169 2.00000
40 -10.0699 2.00000
41 -9.7423 2.00000
42 -9.7222 2.00000
43 -9.6912 2.00000
44 -9.6336 2.00000
45 -9.5589 2.00000
46 -9.3674 2.00000
47 -9.2794 2.00000
48 -9.2395 2.00000
49 -9.1141 2.00000
50 -8.9058 2.00000
51 -8.8927 2.00000
52 -8.7456 2.00000
53 -8.6996 2.00000
54 -8.5424 2.00000
55 -8.3513 2.00000
56 -8.1548 2.00000
57 -7.9278 2.00000
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60 -7.7772 2.00000
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62 -7.6368 2.00000
63 -7.4986 2.00000
64 -7.3014 2.00000
65 -7.1885 2.00000
66 -7.0793 2.00000
67 -7.0321 2.00000
68 -6.9886 2.00000
69 -6.9240 2.00000
70 -6.9193 2.00000
71 -6.8279 2.00000
72 -6.6948 2.00000
73 -6.5881 2.00000
74 -6.5358 2.00000
75 -6.3629 2.00000
76 -6.3330 2.00000
77 -6.2880 2.00000
78 -6.2665 2.00000
79 -6.1293 2.00000
80 -5.9316 2.00000
81 -5.9048 2.00000
82 -5.8824 2.00000
83 -5.7947 2.00000
84 -5.7746 2.00000
85 -5.6538 2.00000
86 -5.5910 2.00000
87 -5.5564 2.00000
88 -5.5148 2.00000
89 -5.4838 2.00000
90 -5.1948 2.00000
91 -5.1379 2.00000
92 -5.0982 2.00000
93 -5.0812 2.00000
94 -5.0715 2.00000
95 -5.0602 2.00000
96 -4.9905 2.00000
97 -4.9415 2.00000
98 -4.8532 2.00000
99 -4.8226 2.00000
100 -4.8030 2.00000
101 -4.7803 2.00000
102 -4.7353 2.00000
103 -4.7213 2.00000
104 -4.6762 2.00000
105 -4.6707 2.00000
106 -4.6170 2.00000
107 -4.5808 2.00000
108 -4.5278 2.00000
109 -4.5013 2.00000
110 -4.4840 2.00000
111 -4.4434 2.00000
112 -4.3030 2.00000
113 -4.2863 2.00000
114 -4.2154 2.00000
115 -4.1989 2.00000
116 -4.1846 2.00000
117 -4.1369 2.00000
118 -4.1211 2.00000
119 -4.0732 2.00000
120 -4.0020 2.00000
121 -3.9614 2.00000
122 -3.8882 2.00000
123 -3.8319 2.00000
124 -3.7957 2.00000
125 -3.7311 2.00000
126 -3.6963 2.00000
127 -3.6154 2.00000
128 -3.6070 2.00000
129 -3.5672 2.00000
130 -3.5586 2.00000
131 -3.5360 2.00000
132 -3.4689 2.00000
133 -3.4076 2.00000
134 -3.2968 2.00000
135 -3.2331 2.00000
136 -3.2319 2.00000
137 -2.9694 2.00000
138 -2.6851 2.00000
139 -2.6768 2.00000
140 -2.6131 2.00000
141 -2.5069 2.00000
142 -2.4307 2.00000
143 -2.4146 2.00000
144 -2.3767 2.00000
145 -2.3705 2.00000
146 -2.3222 2.00000
147 -2.3024 2.00000
148 -2.2902 2.00000
149 -2.2636 2.00000
150 -2.1551 2.00000
151 -2.0834 2.00000
152 -2.0439 2.00000
153 -2.0296 2.00000
154 -1.9703 2.00000
155 -1.9308 2.00000
156 -1.9135 2.00000
157 -1.8491 2.00000
158 -1.7448 2.00000
159 -1.6561 2.00001
160 -1.5218 2.00049
161 -1.0950 1.91030
162 -0.9982 1.33514
163 -0.9802 1.18892
164 -0.6594 -0.05607
165 0.2283 -0.00000
166 0.5554 -0.00000
167 0.5624 -0.00000
168 0.6208 -0.00000
169 0.6226 -0.00000
170 0.6306 -0.00000
171 0.8094 -0.00000
172 0.8426 -0.00000
173 0.8893 -0.00000
174 0.9047 -0.00000
175 0.9974 -0.00000
176 1.0966 -0.00000
177 1.1482 -0.00000
178 1.2847 -0.00000
179 1.5310 -0.00000
180 1.5401 -0.00000
181 1.6340 -0.00000
182 1.6504 -0.00000
183 1.9814 -0.00000
184 1.9945 -0.00000
185 2.0521 -0.00000
186 2.1363 -0.00000
187 2.1918 -0.00000
188 2.2327 -0.00000
189 2.3182 -0.00000
190 2.3530 -0.00000
191 2.3846 -0.00000
192 2.4021 -0.00000
193 2.4575 -0.00000
194 2.4908 -0.00000
195 2.5472 -0.00000
196 2.7078 -0.00000
197 2.7246 -0.00000
198 2.7740 -0.00000
199 2.9194 -0.00000
200 2.9960 -0.00000
201 3.0936 -0.00000
202 3.1016 -0.00000
203 3.1104 -0.00000
204 3.1449 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.6734 2.00000
2 -24.1643 2.00000
3 -24.0906 2.00000
4 -23.3929 2.00000
5 -22.9194 2.00000
6 -21.9635 2.00000
7 -21.6336 2.00000
8 -21.6304 2.00000
9 -21.6000 2.00000
10 -21.5974 2.00000
11 -21.5047 2.00000
12 -21.4840 2.00000
13 -20.9421 2.00000
14 -20.9393 2.00000
15 -20.9032 2.00000
16 -20.8996 2.00000
17 -20.6688 2.00000
18 -20.6537 2.00000
19 -20.6229 2.00000
20 -20.5467 2.00000
21 -20.3628 2.00000
22 -20.0942 2.00000
23 -14.8984 2.00000
24 -11.9133 2.00000
25 -11.9047 2.00000
26 -11.2696 2.00000
27 -11.2549 2.00000
28 -11.0272 2.00000
29 -11.0183 2.00000
30 -10.9060 2.00000
31 -10.8979 2.00000
32 -10.7235 2.00000
33 -10.7040 2.00000
34 -10.5902 2.00000
35 -10.5572 2.00000
36 -10.3775 2.00000
37 -10.3698 2.00000
38 -10.3412 2.00000
39 -10.3291 2.00000
40 -9.7826 2.00000
41 -9.7560 2.00000
42 -9.6495 2.00000
43 -9.6361 2.00000
44 -9.5952 2.00000
45 -9.4767 2.00000
46 -9.4708 2.00000
47 -9.4317 2.00000
48 -9.3544 2.00000
49 -9.2780 2.00000
50 -8.7497 2.00000
51 -8.7131 2.00000
52 -8.5837 2.00000
53 -8.5438 2.00000
54 -8.5238 2.00000
55 -8.4396 2.00000
56 -8.2735 2.00000
57 -8.0993 2.00000
58 -7.7208 2.00000
59 -7.6535 2.00000
60 -7.6191 2.00000
61 -7.6038 2.00000
62 -7.5168 2.00000
63 -7.4090 2.00000
64 -7.2795 2.00000
65 -7.0281 2.00000
66 -6.9476 2.00000
67 -6.8430 2.00000
68 -6.7587 2.00000
69 -6.7238 2.00000
70 -6.5956 2.00000
71 -6.5064 2.00000
72 -6.4172 2.00000
73 -6.3166 2.00000
74 -6.1998 2.00000
75 -6.1143 2.00000
76 -6.0527 2.00000
77 -6.0273 2.00000
78 -5.9975 2.00000
79 -5.8861 2.00000
80 -5.8454 2.00000
81 -5.8446 2.00000
82 -5.6998 2.00000
83 -5.6377 2.00000
84 -5.5399 2.00000
85 -5.5360 2.00000
86 -5.4561 2.00000
87 -5.4508 2.00000
88 -5.4266 2.00000
89 -5.3703 2.00000
90 -5.3192 2.00000
91 -5.2993 2.00000
92 -5.2497 2.00000
93 -5.1972 2.00000
94 -5.1496 2.00000
95 -5.1075 2.00000
96 -5.0596 2.00000
97 -5.0367 2.00000
98 -5.0154 2.00000
99 -4.9756 2.00000
100 -4.9578 2.00000
101 -4.8865 2.00000
102 -4.8147 2.00000
103 -4.7715 2.00000
104 -4.7384 2.00000
105 -4.6381 2.00000
106 -4.6109 2.00000
107 -4.5936 2.00000
108 -4.5687 2.00000
109 -4.5346 2.00000
110 -4.4668 2.00000
111 -4.4434 2.00000
112 -4.3990 2.00000
113 -4.3701 2.00000
114 -4.3257 2.00000
115 -4.2726 2.00000
116 -4.2253 2.00000
117 -4.2025 2.00000
118 -4.1390 2.00000
119 -4.1193 2.00000
120 -4.0515 2.00000
121 -4.0214 2.00000
122 -3.9878 2.00000
123 -3.9539 2.00000
124 -3.9247 2.00000
125 -3.8758 2.00000
126 -3.8322 2.00000
127 -3.8056 2.00000
128 -3.7580 2.00000
129 -3.6888 2.00000
130 -3.6159 2.00000
131 -3.4523 2.00000
132 -3.4141 2.00000
133 -3.3831 2.00000
134 -3.3710 2.00000
135 -3.3157 2.00000
136 -3.3030 2.00000
137 -3.2445 2.00000
138 -3.1766 2.00000
139 -3.1372 2.00000
140 -3.1068 2.00000
141 -3.0617 2.00000
142 -2.9896 2.00000
143 -2.9598 2.00000
144 -2.9191 2.00000
145 -2.6384 2.00000
146 -2.5531 2.00000
147 -2.4148 2.00000
148 -2.4101 2.00000
149 -2.2996 2.00000
150 -2.2822 2.00000
151 -2.2145 2.00000
152 -2.2118 2.00000
153 -2.1218 2.00000
154 -2.1117 2.00000
155 -1.9957 2.00000
156 -1.9701 2.00000
157 -1.9421 2.00000
158 -1.9320 2.00000
159 -1.8924 2.00000
160 -1.8622 2.00000
161 -1.8016 2.00000
162 -1.7370 2.00000
163 -1.6613 2.00001
164 -0.9846 1.22504
165 0.3104 -0.00000
166 0.3253 -0.00000
167 0.7650 -0.00000
168 0.7744 -0.00000
169 1.4359 -0.00000
170 1.4904 -0.00000
171 1.5469 -0.00000
172 1.5581 -0.00000
173 1.5741 -0.00000
174 1.5883 -0.00000
175 1.7034 -0.00000
176 1.7146 -0.00000
177 1.8820 -0.00000
178 1.9109 -0.00000
179 2.1221 -0.00000
180 2.1526 -0.00000
181 2.1599 -0.00000
182 2.1853 -0.00000
183 2.2794 -0.00000
184 2.2903 -0.00000
185 2.2983 -0.00000
186 2.3264 -0.00000
187 2.3393 -0.00000
188 2.3651 -0.00000
189 2.5026 -0.00000
190 2.5332 -0.00000
191 2.5571 -0.00000
192 2.5922 -0.00000
193 2.7210 -0.00000
194 2.7703 -0.00000
195 3.2232 -0.00000
196 3.2393 -0.00000
197 3.3275 -0.00000
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199 3.4028 -0.00000
200 3.4164 -0.00000
201 3.4638 -0.00000
202 3.4704 -0.00000
203 3.5530 -0.00000
204 3.6095 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.6739 2.00000
2 -24.1649 2.00000
3 -24.0903 2.00000
4 -23.3919 2.00000
5 -22.9203 2.00000
6 -21.9640 2.00000
7 -21.7729 2.00000
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10 -21.2596 2.00000
11 -21.2591 2.00000
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19 -20.5529 2.00000
20 -20.4907 2.00000
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106 -4.6060 2.00000
107 -4.5773 2.00000
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118 -4.0187 2.00000
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120 -3.9252 2.00000
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128 -3.5077 2.00000
129 -3.4930 2.00000
130 -3.4919 2.00000
131 -3.4072 2.00000
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134 -3.2151 2.00000
135 -3.2080 2.00000
136 -3.0512 2.00000
137 -3.0212 2.00000
138 -2.9910 2.00000
139 -2.8995 2.00000
140 -2.8137 2.00000
141 -2.7679 2.00000
142 -2.7502 2.00000
143 -2.6909 2.00000
144 -2.6406 2.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 30359.58103-36109.04022 29910.31234 37.23978 96.00820 -0.87214
Hartree 34759.28466-29730.66064 33820.67889 1.19708 89.49105 12.54610
E(xc) -1328.25858 -1329.82539 -1327.61333 0.26713 -0.12415 -0.25407
Local -69376.55645 61572.46221-67952.33554 -37.81738 -190.13638 -19.41776
n-local 889.08608 907.71107 908.26320 -1.33292 0.74335 4.16918
augment -22.38902 -20.66804 -24.12605 -0.06681 0.01070 0.86330
Kinetic 4567.32587 4546.66519 4503.23327 -0.23082 4.03380 2.24248
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.3697605 -18.7991755 -17.0305626 -0.7439407 0.0265614 -0.7229198
in kB -5.6139681 -14.3204072 -12.9731536 -0.5667022 0.0202333 -0.5506894
external PRESSURE = -10.9691763 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
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length of vectors
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0.406E+02 -.883E+02 0.312E+02 -.458E+02 0.894E+02 -.357E+02 0.513E+01 -.110E+01 0.443E+01 0.120E-04 0.457E-04 0.470E-04
-.413E+02 0.110E+03 -.312E+02 0.465E+02 -.111E+03 0.358E+02 -.528E+01 0.807E+00 -.468E+01 0.178E-04 0.233E-04 -.448E-05
-.418E+02 0.111E+03 0.313E+02 0.471E+02 -.112E+03 -.360E+02 -.531E+01 0.871E+00 0.470E+01 0.274E-04 -.100E-03 -.235E-04
0.399E+02 -.856E+02 -.277E+02 -.449E+02 0.867E+02 0.320E+02 0.496E+01 -.105E+01 -.432E+01 -.763E-04 0.724E-04 0.936E-04
0.939E+01 -.999E+02 0.173E+02 -.931E+01 0.104E+03 -.232E+02 0.547E-01 -.413E+01 0.582E+01 0.999E-04 0.259E-03 -.152E-03
-.416E+02 0.111E+03 -.308E+02 0.469E+02 -.112E+03 0.355E+02 -.530E+01 0.892E+00 -.469E+01 0.292E-05 -.949E-04 0.173E-04
-.413E+02 0.110E+03 0.300E+02 0.466E+02 -.111E+03 -.346E+02 -.528E+01 0.922E+00 0.463E+01 0.935E-05 0.226E-04 0.388E-05
-.244E+02 -.125E+03 0.247E+02 0.290E+02 0.131E+03 -.251E+02 -.464E+01 -.638E+01 0.363E+00 -.430E-05 0.168E-03 0.562E-04
0.379E+02 -.843E+02 0.309E+02 -.431E+02 0.853E+02 -.353E+02 0.520E+01 -.971E+00 0.437E+01 0.567E-04 0.639E-04 0.914E-04
-.414E+02 0.111E+03 -.312E+02 0.467E+02 -.112E+03 0.359E+02 -.528E+01 0.837E+00 -.469E+01 0.208E-04 0.169E-04 -.232E-05
-.416E+02 0.111E+03 0.311E+02 0.469E+02 -.112E+03 -.358E+02 -.530E+01 0.886E+00 0.470E+01 0.150E-04 -.100E-03 -.188E-04
0.327E+02 -.854E+02 -.319E+02 -.375E+02 0.864E+02 0.363E+02 0.484E+01 -.996E+00 -.440E+01 -.116E-03 0.587E-04 0.107E-03
-.417E+02 0.111E+03 -.310E+02 0.470E+02 -.112E+03 0.357E+02 -.530E+01 0.862E+00 -.470E+01 0.159E-04 -.998E-04 0.273E-04
-.413E+02 0.110E+03 0.304E+02 0.465E+02 -.111E+03 -.350E+02 -.527E+01 0.863E+00 0.465E+01 0.497E-05 0.222E-04 0.851E-06
0.281E-01 -.566E+02 0.668E+01 0.105E+00 0.501E+02 -.739E+01 -.205E+00 0.663E+01 0.800E+00 0.114E-04 -.482E-03 -.184E-04
0.251E+02 -.595E+03 -.566E+02 -.300E+02 0.608E+03 0.566E+02 0.494E+01 -.136E+02 -.445E-02 0.160E-03 -.319E-04 0.213E-03
-.207E+03 -.823E+03 -.546E+02 0.252E+03 0.837E+03 0.468E+02 -.448E+02 -.146E+02 0.775E+01 -.103E-02 0.869E-03 -.108E-02
0.123E+03 -.864E+03 0.339E+03 -.141E+03 0.882E+03 -.377E+03 0.177E+02 -.171E+02 0.379E+02 0.641E-03 0.331E-03 0.153E-02
0.446E+02 -.805E+03 -.325E+03 -.556E+02 0.819E+03 0.369E+03 0.110E+02 -.144E+02 -.438E+02 -.536E-03 0.585E-03 -.201E-02
0.189E+03 -.759E+03 -.345E+02 -.212E+03 0.770E+03 0.423E+02 0.230E+02 -.105E+02 -.768E+01 0.110E-02 0.132E-02 0.622E-03
0.133E+02 -.822E+03 -.267E+02 -.150E+02 0.868E+03 0.321E+02 0.170E+01 -.456E+02 -.538E+01 -.109E-04 -.137E-02 -.763E-04
-.238E+03 -.696E+03 0.232E+03 0.269E+03 0.698E+03 -.246E+03 -.319E+02 -.239E+01 0.141E+02 -.432E-03 0.117E-02 0.221E-02
-----------------------------------------------------------------------------------------------
-.802E+02 0.691E+02 0.397E+02 0.114E-12 -.102E-11 0.171E-12 0.802E+02 -.692E+02 -.397E+02 -.206E-03 0.129E-01 0.137E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.51022 7.80052 0.67736 0.003319 -0.004690 0.000479
6.51518 9.75887 4.81516 0.004213 -0.007473 0.003079
0.76255 7.79217 2.08606 0.002498 0.000304 0.002835
0.76329 9.71584 3.44303 0.009329 -0.002328 0.003198
6.59008 13.74883 4.76557 0.035065 0.041949 0.016257
0.79448 13.62111 3.30548 0.007695 0.009503 -0.015645
6.49452 11.62664 0.72153 0.026767 -0.007441 -0.013821
6.48229 5.82576 4.79255 0.001995 -0.001525 0.003090
0.76176 11.61706 2.08477 0.007094 0.008315 0.016621
0.73305 5.80564 3.39889 -0.000281 -0.000049 -0.001983
2.68245 16.69853 5.61419 0.172203 -0.162435 -0.057246
6.51482 7.80712 6.12447 0.000754 -0.002354 0.002584
6.50932 9.74302 10.17564 0.005990 -0.008166 -0.008431
0.76506 7.84163 7.52877 0.005107 0.006640 -0.001723
0.77080 9.83343 8.81251 0.008861 0.014065 -0.015678
6.53273 13.61434 10.30643 -0.016907 0.018578 0.001428
0.79460 13.75318 8.89482 0.008011 0.209816 -0.054680
6.52298 11.76203 6.06973 0.001179 -0.012379 0.023134
6.48265 5.80777 10.21471 0.001818 0.000228 0.001125
0.77612 11.81819 7.48090 0.005564 0.011027 -0.007122
0.73682 5.83823 8.83147 0.002384 0.000736 0.002869
2.67908 7.80086 0.67855 -0.000764 0.001660 0.000286
2.68319 9.75052 4.80579 -0.002441 0.034440 0.030538
4.59510 7.80611 2.08563 -0.000026 -0.006389 -0.000158
4.60334 9.72832 3.44789 -0.007804 0.000020 0.002544
2.69641 13.70718 4.71925 -0.006696 -0.032141 -0.034989
4.65199 13.72592 3.38027 0.050835 0.011001 -0.030457
2.71270 11.62321 0.74771 -0.007722 -0.009890 -0.006869
2.64766 5.81710 4.79096 0.001697 0.010559 0.004194
4.61720 11.67928 2.16113 0.003703 -0.011605 -0.015846
4.56560 5.81941 3.40148 0.002511 -0.003802 -0.000433
2.67518 7.79918 6.12074 0.001049 0.020117 -0.010281
2.69138 9.74808 10.18420 -0.004757 -0.006362 -0.001496
4.59377 7.81971 7.51627 -0.002198 -0.000740 -0.000077
4.59937 9.79824 8.80170 -0.004578 -0.001577 0.004521
2.71284 13.60368 10.33349 0.009873 0.002980 0.000026
4.60550 13.71785 8.87319 0.003994 -0.009697 0.005747
2.69449 11.75166 6.07238 0.000894 -0.010305 -0.001856
2.65297 5.80765 10.21614 0.003453 0.001217 0.001690
4.60948 11.77686 7.48620 -0.010723 0.021802 -0.001328
4.56716 5.82563 8.82804 0.001847 0.000401 -0.000777
4.52210 16.78591 8.06306 -0.046037 0.040339 0.031028
2.57348 15.00589 5.66849 -0.126093 -0.159530 0.166458
0.86684 14.92938 2.25864 -0.004382 -0.003263 -0.001536
2.56606 4.51097 5.85540 0.003115 0.007249 0.002303
0.64802 4.49524 2.33991 0.003323 -0.000813 -0.001155
2.78846 14.92913 0.50658 -0.001205 -0.010739 0.004058
0.83775 15.30895 8.46489 -0.017715 -0.149015 0.029489
2.56604 4.50345 0.44496 0.003007 0.000395 0.001661
0.65116 4.55875 7.73592 0.003234 0.002077 -0.000664
6.70020 14.96872 5.85135 0.014047 -0.108356 -0.009152
4.72589 14.97982 2.27507 0.013112 -0.020807 -0.023798
6.39564 4.52256 5.86012 0.002976 -0.002093 0.001365
4.48317 4.51133 2.33958 0.001872 -0.003221 -0.003449
6.60170 14.94543 0.47472 -0.005313 0.002602 0.023479
4.56777 15.12259 8.05961 -0.064262 0.006586 -0.001818
6.39768 4.50336 0.44318 0.002912 0.000349 0.001013
4.48101 4.53930 7.74073 0.004600 -0.000239 -0.001020
0.09910 15.05339 1.61473 -0.005145 -0.002745 -0.002178
7.15539 4.44057 6.51299 -0.000033 -0.000703 -0.002101
1.40672 4.40514 1.68842 0.000230 -0.000884 0.001255
2.01962 15.04764 1.15811 0.003023 0.008162 0.001697
0.83347 15.85965 7.62833 0.132220 -0.020094 -0.038333
7.15638 4.41006 1.09446 0.000240 -0.000900 -0.002335
1.41421 4.45998 7.08892 -0.000381 0.000472 0.001732
7.29410 15.75270 5.77807 -0.002238 0.066310 -0.038221
3.94722 15.08450 1.63970 -0.000635 0.016308 0.012822
3.32479 4.42523 6.50842 0.001436 0.001853 -0.002637
5.24160 4.41895 1.68797 0.000675 -0.000504 0.000650
5.84660 15.05732 1.14460 -0.010984 0.011237 0.002116
3.32466 4.41432 1.09680 0.000464 -0.000852 -0.001329
5.24230 4.44900 7.09040 0.000397 -0.002486 0.001842
3.37451 19.05418 7.04681 -0.072261 0.163928 0.094711
3.40490 17.44391 6.98957 0.034253 0.053849 -0.005497
6.03149 17.23360 7.80773 -0.043916 0.070974 -0.049835
2.03013 17.27576 4.25444 -0.032140 0.177131 -0.023550
4.16785 17.21387 9.56051 0.010154 -0.032025 0.096562
1.07726 16.78140 6.35439 -0.051565 -0.084587 0.048483
3.34303 20.03096 7.16028 0.020521 -0.023137 -0.038488
4.24163 16.67725 4.92184 -0.096313 -0.126838 -0.120970
-----------------------------------------------------------------------------------
total drift: 0.020130 -0.013433 0.071087
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.9690564217 eV
energy without entropy= -445.8904464205 energy(sigma->0) = -445.94285309
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.930 0.062 1.715
3 0.725 0.925 0.057 1.707
4 0.723 0.934 0.063 1.720
5 0.705 0.917 0.172 1.794
6 0.714 0.919 0.153 1.785
7 0.727 0.940 0.059 1.726
8 0.707 0.914 0.148 1.769
9 0.727 0.939 0.060 1.726
10 0.706 0.916 0.149 1.771
11 0.597 0.897 0.462 1.956
12 0.725 0.927 0.057 1.709
13 0.723 0.932 0.062 1.717
14 0.726 0.921 0.056 1.703
15 0.723 0.916 0.059 1.699
16 0.719 0.903 0.153 1.775
17 0.708 0.903 0.182 1.793
18 0.727 0.919 0.056 1.702
19 0.706 0.917 0.149 1.773
20 0.727 0.910 0.054 1.691
21 0.706 0.914 0.149 1.769
22 0.724 0.925 0.057 1.706
23 0.723 0.928 0.061 1.713
24 0.725 0.924 0.057 1.706
25 0.723 0.935 0.063 1.721
26 0.706 0.928 0.186 1.820
27 0.714 0.904 0.153 1.771
28 0.727 0.939 0.059 1.725
29 0.706 0.914 0.148 1.769
30 0.728 0.929 0.058 1.715
31 0.707 0.915 0.148 1.770
32 0.725 0.927 0.057 1.708
33 0.723 0.930 0.062 1.715
34 0.725 0.925 0.057 1.707
35 0.723 0.924 0.061 1.708
36 0.718 0.906 0.154 1.778
37 0.707 0.903 0.176 1.786
38 0.727 0.919 0.055 1.701
39 0.706 0.917 0.149 1.772
40 0.725 0.916 0.055 1.696
41 0.706 0.915 0.149 1.770
42 0.629 0.952 0.483 2.064
43 1.242 2.960 0.006 4.208
44 1.247 2.938 0.009 4.194
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.248 2.937 0.009 4.194
48 1.240 2.952 0.008 4.201
49 1.247 2.932 0.009 4.188
50 1.246 2.933 0.009 4.189
51 1.243 2.947 0.009 4.199
52 1.247 2.939 0.009 4.195
53 1.247 2.932 0.009 4.188
54 1.247 2.932 0.009 4.188
55 1.248 2.936 0.009 4.193
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 4.188
59 0.137 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.135 0.006 0.000 0.141
63 0.133 0.006 0.000 0.139
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.141 0.006 0.000 0.147
67 0.136 0.006 0.000 0.142
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.135 0.006 0.000 0.141
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.130 0.007 0.000 0.138
74 1.009 2.080 0.006 3.095
75 1.475 3.749 0.006 5.229
76 1.473 3.753 0.005 5.231
77 1.474 3.750 0.006 5.229
78 1.471 3.742 0.003 5.216
79 1.471 3.741 0.006 5.218
80 1.476 3.726 0.004 5.206
--------------------------------------------------
tot 61.80 110.35 5.04 177.20
total amount of memory used by VASP MPI-rank0 810221. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9206. 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): 800.203
User time (sec): 798.391
System time (sec): 1.812
Elapsed time (sec): 800.165
Maximum memory used (kb): 1588452.
Average memory used (kb): N/A
Minor page faults: 167012
Major page faults: 0
Voluntary context switches: 8567