iterations/neb0_image02_iter10_OUTCAR.out output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.19 10:10:33
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.848 0.307 0.063- 13 2.36 3 2.38 24 2.38 19 2.38
2 0.848 0.385 0.445- 12 2.35 4 2.36 25 2.36 18 2.37
3 0.098 0.307 0.193- 4 2.36 1 2.38 22 2.38 10 2.38
4 0.098 0.383 0.318- 9 2.34 3 2.36 2 2.36 23 2.36
5 0.855 0.541 0.435- 51 1.66 6 2.35 27 2.36 18 2.39
6 0.103 0.537 0.308- 44 1.68 5 2.35 26 2.36 9 2.36
7 0.849 0.458 0.065- 13 2.34 16 2.35 30 2.36 9 2.36
8 0.844 0.229 0.442- 53 1.69 10 2.36 31 2.37 12 2.39
9 0.099 0.458 0.193- 4 2.34 6 2.36 28 2.36 7 2.36
10 0.094 0.228 0.314- 46 1.69 8 2.36 29 2.36 3 2.38
11 0.347 0.657 0.524- 78 1.61 76 1.63 43 1.64 74 1.69
12 0.848 0.307 0.564- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.849 0.383 0.939- 7 2.34 35 2.36 1 2.36 15 2.36
14 0.098 0.308 0.693- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.099 0.386 0.812- 14 2.36 33 2.36 13 2.36 20 2.37
16 0.850 0.537 0.949- 55 1.68 17 2.34 7 2.35 37 2.37
17 0.098 0.540 0.824- 48 1.67 16 2.34 36 2.36 20 2.38
18 0.850 0.464 0.562- 2 2.37 20 2.37 40 2.38 5 2.39
19 0.844 0.228 0.943- 57 1.69 41 2.36 21 2.36 1 2.38
20 0.099 0.464 0.693- 18 2.37 15 2.37 38 2.38 17 2.38
21 0.094 0.229 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.348 0.307 0.063- 33 2.36 24 2.38 3 2.38 39 2.38
23 0.349 0.385 0.444- 32 2.35 25 2.36 4 2.36 38 2.37
24 0.598 0.307 0.193- 25 2.36 22 2.38 1 2.38 31 2.38
25 0.599 0.383 0.318- 30 2.34 24 2.36 2 2.36 23 2.36
26 0.354 0.539 0.433- 43 1.66 27 2.35 6 2.36 38 2.38
27 0.606 0.538 0.308- 52 1.68 26 2.35 5 2.36 30 2.36
28 0.349 0.458 0.066- 33 2.34 36 2.35 9 2.36 30 2.37
29 0.344 0.229 0.442- 45 1.69 10 2.36 31 2.37 32 2.39
30 0.600 0.458 0.194- 25 2.34 27 2.36 7 2.36 28 2.37
31 0.594 0.228 0.314- 54 1.69 29 2.37 8 2.37 24 2.38
32 0.348 0.307 0.564- 23 2.35 14 2.37 34 2.37 29 2.39
33 0.349 0.383 0.939- 28 2.34 22 2.36 15 2.36 35 2.36
34 0.598 0.308 0.693- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.599 0.385 0.812- 34 2.36 13 2.36 33 2.36 40 2.37
36 0.348 0.537 0.950- 47 1.68 28 2.35 37 2.35 17 2.36
37 0.598 0.539 0.824- 56 1.65 36 2.35 16 2.37 40 2.38
38 0.350 0.463 0.563- 23 2.37 40 2.38 20 2.38 26 2.38
39 0.344 0.228 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.600 0.464 0.692- 35 2.37 38 2.38 18 2.38 37 2.38
41 0.594 0.229 0.815- 58 1.69 19 2.36 39 2.36 34 2.39
42 0.601 0.659 0.740- 77 1.60 75 1.62 56 1.64 74 1.69
43 0.357 0.593 0.520- 11 1.64 26 1.66
44 0.112 0.590 0.212- 59 1.01 6 1.68
45 0.333 0.178 0.541- 68 1.01 29 1.69
46 0.083 0.177 0.216- 61 1.00 10 1.69
47 0.361 0.589 0.046- 62 1.01 36 1.68
48 0.115 0.597 0.747- 63 0.99 17 1.67
49 0.333 0.177 0.041- 71 1.00 39 1.69
50 0.084 0.178 0.715- 65 1.01 21 1.69
51 0.847 0.595 0.520- 66 0.98 5 1.66
52 0.614 0.589 0.210- 67 1.01 27 1.68
53 0.833 0.178 0.542- 60 1.01 8 1.69
54 0.584 0.177 0.216- 69 1.00 31 1.69
55 0.862 0.589 0.044- 70 1.01 16 1.68
56 0.592 0.595 0.743- 42 1.64 37 1.65
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.583 0.178 0.715- 72 1.01 41 1.69
59 0.012 0.593 0.152- 44 1.01
60 0.933 0.175 0.602- 53 1.01
61 0.182 0.173 0.156- 46 1.00
62 0.261 0.593 0.106- 47 1.01
63 0.026 0.624 0.733- 48 0.99
64 0.932 0.173 0.101- 57 1.00
65 0.183 0.175 0.655- 50 1.01
66 0.942 0.621 0.521- 51 0.98
67 0.513 0.593 0.151- 52 1.01
68 0.433 0.174 0.602- 45 1.01
69 0.682 0.173 0.156- 54 1.00
70 0.762 0.593 0.105- 55 1.01
71 0.432 0.173 0.101- 49 1.00
72 0.683 0.175 0.655- 58 1.01
73 0.457 0.727 0.641- 74 1.03
74 0.468 0.687 0.634- 73 1.03 42 1.69 11 1.69
75 0.806 0.673 0.721- 42 1.62
76 0.377 0.681 0.386- 11 1.63
77 0.559 0.681 0.875- 42 1.60
78 0.143 0.669 0.544- 11 1.61
79 0.425 0.793 0.666- 80 1.71
80 0.572 0.778 0.552- 79 1.71
LATTYP: Found a simple orthorhombic cell.
ALAT = 7.6631000000
B/A-ratio = 1.4142135689
C/A-ratio = 3.3049549138
Lattice vectors:
A1 = ( -7.6631000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 10.8372600000)
A3 = ( 0.0000000000, 25.3262000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2103.2651
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
position of ions in fractional coordinates (direct lattice)
0.848035300 0.306845260 0.063241590
0.848373330 0.385077850 0.444658910
0.097869190 0.306827400 0.193131420
0.098261870 0.383011690 0.317987920
0.854729340 0.540827010 0.435119750
0.103289050 0.537160830 0.307975420
0.848838630 0.458085800 0.065323900
0.844369490 0.229010070 0.442048750
0.099054630 0.458185240 0.192985180
0.094389690 0.228355730 0.314160540
0.346691470 0.657455400 0.524036270
0.848011060 0.307459390 0.564293190
0.849137450 0.383273480 0.938988130
0.098012930 0.307704340 0.693421020
0.099157400 0.385731350 0.812119170
0.850068480 0.536686410 0.949373280
0.098174130 0.539602800 0.824133720
0.849956550 0.463943970 0.562429950
0.844386110 0.228266770 0.942786650
0.099080340 0.464313430 0.692665660
0.094394380 0.229098050 0.814990770
0.347838140 0.306813200 0.063287970
0.348705770 0.384746210 0.444251420
0.597956480 0.306786420 0.192924390
0.598776240 0.382981270 0.317689450
0.354464550 0.538815420 0.433139140
0.605513210 0.537675530 0.308138790
0.349457770 0.457977290 0.066003400
0.344489580 0.228868410 0.441994000
0.599861360 0.458464590 0.193713990
0.594451720 0.228300710 0.313948000
0.347963000 0.307269500 0.564315400
0.348867380 0.383263920 0.939214450
0.598007450 0.307578960 0.693343390
0.599022060 0.385418810 0.812451360
0.348377840 0.536542710 0.950468160
0.597615120 0.539338670 0.823640920
0.349511380 0.463177880 0.563155270
0.344273160 0.228244670 0.942858580
0.599861550 0.463769070 0.692385110
0.594323380 0.229033290 0.815050280
0.601356280 0.659164920 0.740196100
0.357009140 0.592743580 0.520261540
0.111830190 0.589517950 0.212253190
0.333481090 0.177684760 0.541426970
0.083332480 0.176701380 0.216044070
0.361004320 0.588736460 0.046132810
0.115321690 0.596697400 0.747349390
0.333347200 0.176639090 0.041102990
0.083560240 0.178170450 0.714836790
0.846548190 0.595240360 0.520429110
0.614445770 0.589055890 0.209790990
0.833458340 0.177907600 0.541695710
0.583571330 0.176623640 0.215875550
0.862070680 0.589243380 0.044264860
0.592048090 0.594565310 0.742625420
0.833573990 0.176674790 0.041074400
0.583441900 0.178097400 0.714937520
0.011937490 0.593281540 0.152027650
0.932722260 0.174636050 0.601894940
0.182324790 0.173198880 0.155874770
0.261434430 0.593301190 0.106295180
0.025580630 0.624215720 0.733422100
0.932435920 0.173287110 0.101416350
0.182906260 0.174754370 0.654778630
0.941942020 0.621058770 0.521326990
0.512810010 0.593228860 0.150972830
0.432618450 0.174401610 0.601691450
0.682468080 0.173176390 0.155585560
0.762263300 0.593240390 0.104809130
0.432376390 0.173176200 0.101262150
0.682764900 0.174774330 0.654810600
0.456696720 0.727109160 0.640567840
0.468166400 0.686750600 0.634392840
0.805763760 0.673227470 0.721321360
0.376661480 0.680651490 0.385809930
0.559015200 0.680865910 0.875433130
0.142602500 0.669323500 0.544421960
0.425480350 0.792847030 0.665946120
0.572052430 0.778474580 0.552047720
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)
0.84803530 0.30684526 0.06324159
0.84837333 0.38507785 0.44465891
0.09786919 0.30682740 0.19313142
0.09826187 0.38301169 0.31798792
0.85472934 0.54082701 0.43511975
0.10328905 0.53716083 0.30797542
0.84883863 0.45808580 0.06532390
0.84436949 0.22901007 0.44204875
0.09905463 0.45818524 0.19298518
0.09438969 0.22835573 0.31416054
0.34669147 0.65745540 0.52403627
0.84801106 0.30745939 0.56429319
0.84913745 0.38327348 0.93898813
0.09801293 0.30770434 0.69342102
0.09915740 0.38573135 0.81211917
0.85006848 0.53668641 0.94937328
0.09817413 0.53960280 0.82413372
0.84995655 0.46394397 0.56242995
0.84438611 0.22826677 0.94278665
0.09908034 0.46431343 0.69266566
0.09439438 0.22909805 0.81499077
0.34783814 0.30681320 0.06328797
0.34870577 0.38474621 0.44425142
0.59795648 0.30678642 0.19292439
0.59877624 0.38298127 0.31768945
0.35446455 0.53881542 0.43313914
0.60551321 0.53767553 0.30813879
0.34945777 0.45797729 0.06600340
0.34448958 0.22886841 0.44199400
0.59986136 0.45846459 0.19371399
0.59445172 0.22830071 0.31394800
0.34796300 0.30726950 0.56431540
0.34886738 0.38326392 0.93921445
0.59800745 0.30757896 0.69334339
0.59902206 0.38541881 0.81245136
0.34837784 0.53654271 0.95046816
0.59761512 0.53933867 0.82364092
0.34951138 0.46317788 0.56315527
0.34427316 0.22824467 0.94285858
0.59986155 0.46376907 0.69238511
0.59432338 0.22903329 0.81505028
0.60135628 0.65916492 0.74019610
0.35700914 0.59274358 0.52026154
0.11183019 0.58951795 0.21225319
0.33348109 0.17768476 0.54142697
0.08333248 0.17670138 0.21604407
0.36100432 0.58873646 0.04613281
0.11532169 0.59669740 0.74734939
0.33334720 0.17663909 0.04110299
0.08356024 0.17817045 0.71483679
0.84654819 0.59524036 0.52042911
0.61444577 0.58905589 0.20979099
0.83345834 0.17790760 0.54169571
0.58357133 0.17662364 0.21587555
0.86207068 0.58924338 0.04426486
0.59204809 0.59456531 0.74262542
0.83357399 0.17667479 0.04107440
0.58344190 0.17809740 0.71493752
0.01193749 0.59328154 0.15202765
0.93272226 0.17463605 0.60189494
0.18232479 0.17319888 0.15587477
0.26143443 0.59330119 0.10629518
0.02558063 0.62421572 0.73342210
0.93243592 0.17328711 0.10141635
0.18290626 0.17475437 0.65477863
0.94194202 0.62105877 0.52132699
0.51281001 0.59322886 0.15097283
0.43261845 0.17440161 0.60169145
0.68246808 0.17317639 0.15558556
0.76226330 0.59324039 0.10480913
0.43237639 0.17317620 0.10126215
0.68276490 0.17477433 0.65481060
0.45669672 0.72710916 0.64056784
0.46816640 0.68675060 0.63439284
0.80576376 0.67322747 0.72132136
0.37666148 0.68065149 0.38580993
0.55901520 0.68086591 0.87543313
0.14260250 0.66932350 0.54442196
0.42548035 0.79284703 0.66594612
0.57205243 0.77847458 0.55204772
position of ions in cartesian coordinates (Angst):
6.49857931 7.77122442 0.68536555
6.50116967 9.75255864 4.81888422
0.74998139 7.77077210 2.09301541
0.75299054 9.70023066 3.44611777
6.54987641 13.69709302 4.71550586
0.79151432 13.60424261 3.33760970
6.50473531 11.60157259 0.70793209
6.47048784 5.79995483 4.79059724
0.75906554 11.60409103 2.09143057
0.72331763 5.78338289 3.40463945
2.65673140 16.65084695 5.67911731
6.49839355 7.78677800 6.11539202
6.50702519 9.70686081 10.17605850
0.75108288 7.79298166 7.51478388
0.75985307 9.76910932 8.80114660
6.51415977 13.59222736 10.28860507
0.75231818 13.66608843 8.93135140
6.51330204 11.74993777 6.09519960
6.47061520 5.78112987 10.21722405
0.75926255 11.75929479 7.50659785
0.72335357 5.80218303 8.83226687
2.66551845 7.77041247 0.68586819
2.67216719 9.74415946 4.81446814
4.58220030 7.76973423 2.09077177
4.58848220 9.69946024 3.44288317
2.71629729 13.64614709 4.69404148
4.64010828 13.61727801 3.33938018
2.67792984 11.59882444 0.71529601
2.63985810 5.79636713 4.79000390
4.59679759 11.61116590 2.09932888
4.55534298 5.78198944 3.40233610
2.66647527 7.78196881 6.11563271
2.67340562 9.70661869 10.17851119
4.58259089 7.78980626 7.51394259
4.59036595 9.76119387 8.80474663
2.66965423 13.58858798 10.30047057
4.57958443 13.65939902 8.92601080
2.67834066 11.73053562 6.10306008
2.63819965 5.78057016 10.21800357
4.59679904 11.74550822 7.50355746
4.55435949 5.80054291 8.83291180
4.60825331 16.69414260 8.02169759
2.73579674 15.01194246 5.63820958
0.85696593 14.93024951 2.30024301
2.55549894 4.50007977 5.86758484
0.63858513 4.47517449 2.34132576
2.76641220 14.91045733 0.49995326
0.88372164 15.11207769 8.09921965
2.55447293 4.47359692 0.44544379
0.64033048 4.51238045 7.74687215
6.48718343 15.07517641 5.64002558
4.70855938 14.91854728 2.27355950
6.38687461 4.50572346 5.87049725
4.47196546 4.47320563 2.33949946
6.60613383 14.92329569 0.47970980
4.53692372 15.05807995 8.04802476
6.38776084 4.47450107 0.44513395
4.47097362 4.51053037 7.74796379
0.09147818 15.02556694 1.64756317
7.14754395 4.42286753 6.52289196
1.39717310 4.38646947 1.68925541
2.00339818 15.02606460 1.15194850
0.19602693 15.80901217 7.94828599
7.14534970 4.38870401 1.09907535
1.40162896 4.42586413 7.09600626
7.21819589 15.72905862 5.64975614
3.92971439 15.02423275 1.63613181
3.31519844 4.41693006 6.52068668
5.22982114 4.38589989 1.68612117
5.84129989 15.02452477 1.13584379
3.31334351 4.38589508 1.09740425
5.23209571 4.42636964 7.09635272
3.49971264 18.41491201 6.94200023
3.58760594 17.39278305 6.87508015
6.17464827 17.05029355 7.81714712
2.88639459 17.23831577 4.18112252
4.28378938 17.24374621 9.48729644
1.09277722 16.95142083 5.90004233
3.26049847 20.07980245 7.21703125
4.38369498 19.71580291 5.98268467
--------------------------------------------------------------------------------------------------------
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 810242. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9227. 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 2368
Maximum index for augmentation-charges 4215 (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) : 0.2087474E+04 (-0.1160570E+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 = 21999.68953467
-Hartree energ DENC = -36186.52939700
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.59868105
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01487260
eigenvalues EBANDS = -535.38719071
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2087.47385349 eV
energy without entropy = 2087.45898089 energy(sigma->0) = 2087.46889595
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.2228866E+04 (-0.2140960E+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 = 21999.68953467
-Hartree energ DENC = -36186.52939700
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.59868105
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00659749
eigenvalues EBANDS = -2764.24496372
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.39219463 eV
energy without entropy = -141.39879213 energy(sigma->0) = -141.39439380
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.3216244E+03 (-0.3163813E+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 = 21999.68953467
-Hartree energ DENC = -36186.52939700
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.59868105
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03016744
eigenvalues EBANDS = -3085.83261979
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -463.01661563 eV
energy without entropy = -462.98644819 energy(sigma->0) = -463.00655982
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.1319388E+02 (-0.1314022E+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 = 21999.68953467
-Hartree energ DENC = -36186.52939700
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.59868105
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03067897
eigenvalues EBANDS = -3099.02598374
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -476.21049111 eV
energy without entropy = -476.17981214 energy(sigma->0) = -476.20026479
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2152
total energy-change (2. order) :-0.4798655E+00 (-0.4795392E+00)
number of electron 325.9999689 magnetization
augmentation part 12.3415886 magnetization
Broyden mixing:
rms(total) = 0.43196E+01 rms(broyden)= 0.43166E+01
rms(prec ) = 0.45250E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21999.68953467
-Hartree energ DENC = -36186.52939700
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.59868105
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03065105
eigenvalues EBANDS = -3099.50587718
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -476.69035663 eV
energy without entropy = -476.65970558 energy(sigma->0) = -476.68013961
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) : 0.2174880E+02 (-0.1493670E+02)
number of electron 325.9999693 magnetization
augmentation part 7.8843786 magnetization
Broyden mixing:
rms(total) = 0.40687E+01 rms(broyden)= 0.40668E+01
rms(prec ) = 0.44663E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5433
0.5433
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21999.68953467
-Hartree energ DENC = -36572.89515578
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.83840203
PAW double counting = 19916.84143174 -19248.41215078
entropy T*S EENTRO = 0.01853358
eigenvalues EBANDS = -2711.90403115
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -454.94156149 eV
energy without entropy = -454.96009507 energy(sigma->0) = -454.94773935
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) : 0.2003690E+01 (-0.4218521E+01)
number of electron 325.9999739 magnetization
augmentation part 9.6091801 magnetization
Broyden mixing:
rms(total) = 0.21927E+01 rms(broyden)= 0.21902E+01
rms(prec ) = 0.23332E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7607
1.1567 0.3647
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21999.68953467
-Hartree energ DENC = -36612.03535137
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.26811899
PAW double counting = 23549.06832434 -22878.61964151
entropy T*S EENTRO = -0.02121085
eigenvalues EBANDS = -2671.16952029
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -452.93787181 eV
energy without entropy = -452.91666095 energy(sigma->0) = -452.93080152
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) : 0.6947797E+01 (-0.9444421E+00)
number of electron 325.9999734 magnetization
augmentation part 9.6579126 magnetization
Broyden mixing:
rms(total) = 0.13173E+01 rms(broyden)= 0.13172E+01
rms(prec ) = 0.14592E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1202
0.4068 0.9455 2.0085
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21999.68953467
-Hartree energ DENC = -36657.19883874
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.08321119
PAW double counting = 28994.67925596 -28325.17968021
entropy T*S EENTRO = -0.01873582
eigenvalues EBANDS = -2622.92669597
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.99007472 eV
energy without entropy = -445.97133889 energy(sigma->0) = -445.98382944
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2072
total energy-change (2. order) :-0.1996319E+01 (-0.2891826E+01)
number of electron 325.9999713 magnetization
augmentation part 8.1887414 magnetization
Broyden mixing:
rms(total) = 0.19886E+01 rms(broyden)= 0.19836E+01
rms(prec ) = 0.22236E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9109
1.9188 0.9982 0.3632 0.3632
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21999.68953467
-Hartree energ DENC = -36681.69753912
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.68122563
PAW double counting = 34840.80159453 -34172.55633285
entropy T*S EENTRO = -0.08066528
eigenvalues EBANDS = -2605.70608557
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.98639378 eV
energy without entropy = -447.90572851 energy(sigma->0) = -447.95950536
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) : 0.2271549E+01 (-0.1886611E+01)
number of electron 325.9999727 magnetization
augmentation part 8.8401655 magnetization
Broyden mixing:
rms(total) = 0.10282E+01 rms(broyden)= 0.10246E+01
rms(prec ) = 0.10698E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7659
1.9361 0.9863 0.3769 0.2651 0.2651
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21999.68953467
-Hartree energ DENC = -36687.77775737
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.85725957
PAW double counting = 34582.27360398 -33913.47096336
entropy T*S EENTRO = 0.00336898
eigenvalues EBANDS = -2597.17176513
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.71484445 eV
energy without entropy = -445.71821344 energy(sigma->0) = -445.71596745
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) : 0.1264129E+00 (-0.2764657E-01)
number of electron 325.9999726 magnetization
augmentation part 8.8828244 magnetization
Broyden mixing:
rms(total) = 0.98428E+00 rms(broyden)= 0.98415E+00
rms(prec ) = 0.10290E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8135
1.9190 0.9297 0.6199 0.6199 0.3961 0.3961
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21999.68953467
-Hartree energ DENC = -36687.23536285
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.01149231
PAW double counting = 34607.65984459 -33938.82749647
entropy T*S EENTRO = 0.00407034
eigenvalues EBANDS = -2597.77238832
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.58843152 eV
energy without entropy = -445.59250186 energy(sigma->0) = -445.58978830
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) : 0.1766571E+00 (-0.1050562E-01)
number of electron 325.9999726 magnetization
augmentation part 8.8412341 magnetization
Broyden mixing:
rms(total) = 0.88549E+00 rms(broyden)= 0.88548E+00
rms(prec ) = 0.93067E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2030
2.4040 2.4040 1.0857 1.0857 0.4848 0.4848 0.4721
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21999.68953467
-Hartree energ DENC = -36690.39805792
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.42948614
PAW double counting = 34365.02679113 -33696.24900672
entropy T*S EENTRO = 0.01123472
eigenvalues EBANDS = -2594.80363059
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.41177438 eV
energy without entropy = -445.42300910 energy(sigma->0) = -445.41551928
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.1071562E+01 (-0.6360082E+00)
number of electron 325.9999744 magnetization
augmentation part 8.1330311 magnetization
Broyden mixing:
rms(total) = 0.20480E+01 rms(broyden)= 0.20421E+01
rms(prec ) = 0.23007E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1007
2.5788 2.5788 1.0017 1.0017 0.4934 0.4934 0.4613 0.1961
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21999.68953467
-Hartree energ DENC = -36682.28910432
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.33149103
PAW double counting = 33397.38836638 -32728.44751821
entropy T*S EENTRO = 0.04182587
eigenvalues EBANDS = -2606.07980620
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.48333656 eV
energy without entropy = -446.52516244 energy(sigma->0) = -446.49727852
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) : 0.1457709E+01 (-0.8198604E+00)
number of electron 325.9999724 magnetization
augmentation part 8.7529001 magnetization
Broyden mixing:
rms(total) = 0.69082E+00 rms(broyden)= 0.67960E+00
rms(prec ) = 0.73836E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0004
2.2874 2.2874 0.8742 0.8742 0.9836 0.5319 0.4960 0.4960 0.1730
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21999.68953467
-Hartree energ DENC = -36684.35004065
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.42301982
PAW double counting = 33330.11379760 -32661.01863803
entropy T*S EENTRO = 0.02903030
eigenvalues EBANDS = -2602.79420532
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.02562740 eV
energy without entropy = -445.05465770 energy(sigma->0) = -445.03530417
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2104
total energy-change (2. order) : 0.3853776E+00 (-0.5391747E-01)
number of electron 325.9999725 magnetization
augmentation part 8.8520631 magnetization
Broyden mixing:
rms(total) = 0.43218E+00 rms(broyden)= 0.43108E+00
rms(prec ) = 0.48133E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9534
2.1904 2.1904 0.9097 0.9097 1.0272 0.7505 0.4640 0.4640 0.4463 0.1817
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21999.68953467
-Hartree energ DENC = -36685.51176138
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.53780828
PAW double counting = 33734.53412297 -33065.19070715
entropy T*S EENTRO = 0.02048761
eigenvalues EBANDS = -2600.60160900
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.64024979 eV
energy without entropy = -444.66073740 energy(sigma->0) = -444.64707899
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) : 0.1845470E+00 (-0.1117961E-01)
number of electron 325.9999724 magnetization
augmentation part 8.9015687 magnetization
Broyden mixing:
rms(total) = 0.38869E+00 rms(broyden)= 0.38868E+00
rms(prec ) = 0.44334E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9290
2.5183 1.4156 1.4156 0.8526 0.8526 0.7257 0.7257 0.5082 0.5129 0.5129
0.1787
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21999.68953467
-Hartree energ DENC = -36687.04543700
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.30220549
PAW double counting = 33828.77850832 -33159.36005883
entropy T*S EENTRO = 0.01367783
eigenvalues EBANDS = -2598.71600747
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.45570279 eV
energy without entropy = -444.46938062 energy(sigma->0) = -444.46026206
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) : 0.1053311E+00 (-0.2335015E-02)
number of electron 325.9999726 magnetization
augmentation part 8.9742935 magnetization
Broyden mixing:
rms(total) = 0.31669E+00 rms(broyden)= 0.31635E+00
rms(prec ) = 0.34673E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9643
2.4841 1.3004 1.3004 1.2812 1.0042 1.0042 0.8894 0.5032 0.5032 0.6313
0.4907 0.1791
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21999.68953467
-Hartree energ DENC = -36692.24271732
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.41332391
PAW double counting = 34059.72261770 -33390.32850963
entropy T*S EENTRO = -0.02052752
eigenvalues EBANDS = -2593.46596772
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.35037171 eV
energy without entropy = -444.32984419 energy(sigma->0) = -444.34352920
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) : 0.1387076E+00 (-0.9444972E-02)
number of electron 325.9999727 magnetization
augmentation part 9.0496641 magnetization
Broyden mixing:
rms(total) = 0.18057E+00 rms(broyden)= 0.17960E+00
rms(prec ) = 0.19041E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0622
2.4592 1.8585 1.8585 1.6981 0.8248 0.8248 0.8856 0.8856 0.8376 0.4894
0.5040 0.5040 0.1791
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21999.68953467
-Hartree energ DENC = -36699.36998661
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.32579102
PAW double counting = 34496.60295965 -33827.19114086
entropy T*S EENTRO = -0.02083264
eigenvalues EBANDS = -2586.12986352
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.21166409 eV
energy without entropy = -444.19083145 energy(sigma->0) = -444.20471987
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.1601047E-01 (-0.3182639E-01)
number of electron 325.9999730 magnetization
augmentation part 9.3273495 magnetization
Broyden mixing:
rms(total) = 0.49649E+00 rms(broyden)= 0.49267E+00
rms(prec ) = 0.54198E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9944
2.4454 1.8175 1.8175 1.6502 0.8396 0.8396 0.9129 0.9129 0.8085 0.5017
0.5017 0.4864 0.1790 0.2083
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21999.68953467
-Hartree energ DENC = -36705.39362259
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.05708289
PAW double counting = 34729.31489554 -34059.76105441
entropy T*S EENTRO = -0.06858211
eigenvalues EBANDS = -2579.94780274
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.22767455 eV
energy without entropy = -444.15909244 energy(sigma->0) = -444.20481385
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) : 0.8906851E-01 (-0.6772239E-02)
number of electron 325.9999730 magnetization
augmentation part 9.2891983 magnetization
Broyden mixing:
rms(total) = 0.33630E+00 rms(broyden)= 0.33626E+00
rms(prec ) = 0.36900E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9757
2.4073 1.8981 1.8981 1.6446 0.8944 0.8944 0.9137 0.9137 0.8301 0.5017
0.5017 0.4879 0.1790 0.3354 0.3354
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21999.68953467
-Hartree energ DENC = -36704.08583141
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.03768997
PAW double counting = 34713.70845318 -34044.13511453
entropy T*S EENTRO = -0.06193871
eigenvalues EBANDS = -2581.17327342
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.13860605 eV
energy without entropy = -444.07666734 energy(sigma->0) = -444.11795981
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) : 0.1132069E-01 (-0.7293161E-03)
number of electron 325.9999729 magnetization
augmentation part 9.1984984 magnetization
Broyden mixing:
rms(total) = 0.10735E+00 rms(broyden)= 0.10465E+00
rms(prec ) = 0.11474E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9931
1.9071 1.9071 2.3450 2.0720 0.9281 0.9281 1.0001 1.0001 0.6245 0.6245
0.5109 0.5109 0.5014 0.4252 0.4252 0.1790
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21999.68953467
-Hartree energ DENC = -36703.33776145
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.98913835
PAW double counting = 34740.41679894 -34070.83407380
entropy T*S EENTRO = -0.03696432
eigenvalues EBANDS = -2581.89583195
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.12728536 eV
energy without entropy = -444.09032104 energy(sigma->0) = -444.11496392
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) :-0.3287535E-01 (-0.2839448E-03)
number of electron 325.9999729 magnetization
augmentation part 9.1961302 magnetization
Broyden mixing:
rms(total) = 0.89501E-01 rms(broyden)= 0.89334E-01
rms(prec ) = 0.99343E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0285
2.3680 2.3680 1.9687 1.9687 0.9049 0.9049 1.0306 1.0306 0.8892 0.7837
0.7837 0.4929 0.5064 0.5064 0.3997 0.3997 0.1790
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21999.68953467
-Hartree energ DENC = -36704.47097623
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.98256191
PAW double counting = 34717.18683495 -34047.57570087
entropy T*S EENTRO = -0.03600436
eigenvalues EBANDS = -2580.81828497
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.16016071 eV
energy without entropy = -444.12415635 energy(sigma->0) = -444.14815926
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) :-0.1899243E-02 (-0.2330717E-03)
number of electron 325.9999728 magnetization
augmentation part 9.1426268 magnetization
Broyden mixing:
rms(total) = 0.35579E-01 rms(broyden)= 0.33240E-01
rms(prec ) = 0.36288E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0330
2.4799 2.2128 1.9012 1.9012 1.2789 1.2789 0.9254 0.9254 0.8593 0.8593
0.7479 0.7479 0.5068 0.5068 0.4932 0.3949 0.3949 0.1790
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21999.68953467
-Hartree energ DENC = -36704.59928668
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.03470185
PAW double counting = 34700.72802504 -34031.12456131
entropy T*S EENTRO = -0.01971500
eigenvalues EBANDS = -2580.75263272
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.16205995 eV
energy without entropy = -444.14234495 energy(sigma->0) = -444.15548829
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.5491152E-02 (-0.1610464E-03)
number of electron 325.9999728 magnetization
augmentation part 9.1590486 magnetization
Broyden mixing:
rms(total) = 0.23156E-01 rms(broyden)= 0.23050E-01
rms(prec ) = 0.25481E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0388
2.5737 1.8953 1.8953 1.8051 1.8051 1.3114 0.9294 0.9294 0.9922 0.9922
0.7157 0.7157 0.6972 0.5063 0.5063 0.4929 0.3974 0.3974 0.1790
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21999.68953467
-Hartree energ DENC = -36706.07483782
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.05532218
PAW double counting = 34751.93052717 -34082.33778634
entropy T*S EENTRO = -0.02511916
eigenvalues EBANDS = -2579.28706602
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.16755111 eV
energy without entropy = -444.14243195 energy(sigma->0) = -444.15917805
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) :-0.1583441E-02 (-0.1340971E-03)
number of electron 325.9999728 magnetization
augmentation part 9.1678246 magnetization
Broyden mixing:
rms(total) = 0.48212E-01 rms(broyden)= 0.48096E-01
rms(prec ) = 0.53537E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0296
2.5206 1.8944 1.8944 2.0472 2.0472 0.9281 0.9281 1.1567 0.8675 0.8675
0.8188 0.8188 0.7811 0.5061 0.5061 0.4946 0.5439 0.1790 0.3958 0.3958
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21999.68953467
-Hartree energ DENC = -36707.09682926
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.09497243
PAW double counting = 34761.31098518 -34091.73467829
entropy T*S EENTRO = -0.02957696
eigenvalues EBANDS = -2578.28541651
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.16913455 eV
energy without entropy = -444.13955759 energy(sigma->0) = -444.15927556
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) : 0.4520359E-03 (-0.2147293E-04)
number of electron 325.9999728 magnetization
augmentation part 9.1660439 magnetization
Broyden mixing:
rms(total) = 0.42513E-01 rms(broyden)= 0.42512E-01
rms(prec ) = 0.47535E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0618
2.4810 1.9275 1.9275 1.8898 1.8898 1.5996 1.1728 1.1728 0.9419 0.9419
0.8076 0.8076 0.7964 0.7322 0.7322 0.4931 0.5065 0.5065 0.1790 0.3964
0.3964
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21999.68953467
-Hartree energ DENC = -36707.28490861
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.08769278
PAW double counting = 34758.73847783 -34089.15749396
entropy T*S EENTRO = -0.02892779
eigenvalues EBANDS = -2578.09493162
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.16868251 eV
energy without entropy = -444.13975472 energy(sigma->0) = -444.15903991
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 2168
total energy-change (2. order) : 0.4543400E-03 (-0.2358300E-04)
number of electron 325.9999728 magnetization
augmentation part 9.1534207 magnetization
Broyden mixing:
rms(total) = 0.16783E-01 rms(broyden)= 0.16529E-01
rms(prec ) = 0.18266E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1004
1.9327 1.9327 2.5555 2.3577 2.1519 2.1519 0.9399 0.9399 0.9472 0.9472
0.9930 0.9930 0.7538 0.7538 0.6906 0.6906 0.5064 0.5064 0.4932 0.1790
0.3964 0.3964
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21999.68953467
-Hartree energ DENC = -36707.28020091
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.09076525
PAW double counting = 34746.06214591 -34076.48155496
entropy T*S EENTRO = -0.02444122
eigenvalues EBANDS = -2578.10635111
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.16822817 eV
energy without entropy = -444.14378696 energy(sigma->0) = -444.16008110
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.1216222E-02 (-0.2504796E-04)
number of electron 325.9999728 magnetization
augmentation part 9.1471945 magnetization
Broyden mixing:
rms(total) = 0.75012E-02 rms(broyden)= 0.72994E-02
rms(prec ) = 0.77401E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1048
2.6372 2.4930 2.4930 1.9259 1.9259 1.7788 0.9468 0.9468 0.9729 0.9729
0.9873 0.9873 0.8395 0.8395 0.7658 0.7658 0.6540 0.5064 0.5064 0.4932
0.1790 0.3964 0.3964
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21999.68953467
-Hartree energ DENC = -36707.60619238
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.10622102
PAW double counting = 34739.84972900 -34070.27459078
entropy T*S EENTRO = -0.02278149
eigenvalues EBANDS = -2577.79323863
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.16944439 eV
energy without entropy = -444.14666290 energy(sigma->0) = -444.16185056
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.6069604E-03 (-0.1775776E-04)
number of electron 325.9999728 magnetization
augmentation part 9.1429670 magnetization
Broyden mixing:
rms(total) = 0.49774E-02 rms(broyden)= 0.49065E-02
rms(prec ) = 0.52272E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0867
1.9235 1.9235 2.5366 2.2889 2.2889 2.2924 0.9466 0.9466 0.9124 0.9124
0.9811 0.9811 0.8024 0.8024 0.8407 0.8407 0.6920 0.6920 0.5065 0.5065
0.4932 0.1790 0.3964 0.3964
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21999.68953467
-Hartree energ DENC = -36707.89773834
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.11819344
PAW double counting = 34742.42115943 -34072.85088851
entropy T*S EENTRO = -0.02211541
eigenvalues EBANDS = -2577.51007083
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.17005135 eV
energy without entropy = -444.14793594 energy(sigma->0) = -444.16267955
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1328
total energy-change (2. order) :-0.1884713E-03 (-0.1935300E-05)
number of electron 325.9999728 magnetization
augmentation part 9.1423656 magnetization
Broyden mixing:
rms(total) = 0.46196E-02 rms(broyden)= 0.46088E-02
rms(prec ) = 0.50962E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1634
3.6602 2.6880 1.9316 1.9316 2.2176 2.2176 0.9516 0.9516 0.9886 0.9886
1.0427 1.0427 1.1214 0.9742 0.9742 0.7739 0.7739 0.6883 0.6883 0.5064
0.5064 0.4932 0.1790 0.3964 0.3964
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21999.68953467
-Hartree energ DENC = -36707.88612875
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.11643404
PAW double counting = 34739.74142835 -34070.16942469
entropy T*S EENTRO = -0.02193633
eigenvalues EBANDS = -2577.52202132
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.17023982 eV
energy without entropy = -444.14830349 energy(sigma->0) = -444.16292771
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1584
total energy-change (2. order) :-0.3945079E-03 (-0.4512048E-05)
number of electron 325.9999728 magnetization
augmentation part 9.1399804 magnetization
Broyden mixing:
rms(total) = 0.76981E-02 rms(broyden)= 0.76768E-02
rms(prec ) = 0.87588E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2029
4.5747 2.6027 1.9336 1.9336 2.1168 2.1168 1.9536 0.9497 0.9497 1.0081
1.0081 0.9673 0.9673 0.9792 0.9792 0.7667 0.7667 0.7880 0.7174 0.7174
0.5064 0.5064 0.4932 0.1790 0.3964 0.3964
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21999.68953467
-Hartree energ DENC = -36708.14381975
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.11915319
PAW double counting = 34733.97005400 -34064.39736971
entropy T*S EENTRO = -0.02130760
eigenvalues EBANDS = -2577.26875332
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.17063433 eV
energy without entropy = -444.14932673 energy(sigma->0) = -444.16353180
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 1360
total energy-change (2. order) :-0.7531650E-04 (-0.1694202E-05)
number of electron 325.9999728 magnetization
augmentation part 9.1404519 magnetization
Broyden mixing:
rms(total) = 0.66206E-02 rms(broyden)= 0.66205E-02
rms(prec ) = 0.75462E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2248
4.8739 1.9330 1.9330 2.6231 2.3712 2.1750 2.1750 0.9495 0.9495 1.0390
1.0390 0.9846 0.9846 1.0459 1.0459 0.7837 0.7837 0.7702 0.7702 0.6809
0.6809 0.5064 0.5064 0.4932 0.1790 0.3964 0.3964
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21999.68953467
-Hartree energ DENC = -36708.24636839
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.11761815
PAW double counting = 34730.92192193 -34061.34839570
entropy T*S EENTRO = -0.02141618
eigenvalues EBANDS = -2577.16547832
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.17070965 eV
energy without entropy = -444.14929347 energy(sigma->0) = -444.16357092
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 1168
total energy-change (2. order) :-0.1503676E-04 (-0.7832027E-06)
number of electron 325.9999728 magnetization
augmentation part 9.1419466 magnetization
Broyden mixing:
rms(total) = 0.39600E-02 rms(broyden)= 0.39508E-02
rms(prec ) = 0.45634E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2751
5.6418 2.5818 2.5818 2.3373 2.3373 1.9322 1.9322 0.9488 0.9488 1.1178
1.1178 0.9745 0.9745 1.1270 1.1270 0.8714 0.8714 0.8624 0.7767 0.7767
0.6931 0.6931 0.5064 0.5064 0.4932 0.1790 0.3964 0.3964
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21999.68953467
-Hartree energ DENC = -36708.27651646
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.11478080
PAW double counting = 34728.55902002 -34058.98452159
entropy T*S EENTRO = -0.02172494
eigenvalues EBANDS = -2577.13317139
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.17072469 eV
energy without entropy = -444.14899974 energy(sigma->0) = -444.16348304
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 1088
total energy-change (2. order) :-0.5695414E-04 (-0.4409675E-06)
number of electron 325.9999728 magnetization
augmentation part 9.1410666 magnetization
Broyden mixing:
rms(total) = 0.64000E-02 rms(broyden)= 0.63971E-02
rms(prec ) = 0.72532E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3085
6.4676 2.9434 1.9310 1.9310 2.6045 2.2359 2.2359 1.2797 1.2797 0.9489
0.9489 1.0584 1.0584 0.9691 0.9691 0.9731 0.9731 0.8598 0.8598 0.7829
0.7829 0.6870 0.6870 0.5064 0.5064 0.4932 0.1790 0.3964 0.3964
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21999.68953467
-Hartree energ DENC = -36708.30293206
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.11385837
PAW double counting = 34726.28490990 -34056.71013415
entropy T*S EENTRO = -0.02144473
eigenvalues EBANDS = -2577.10644783
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.17078164 eV
energy without entropy = -444.14933691 energy(sigma->0) = -444.16363340
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 992
total energy-change (2. order) : 0.1544336E-04 (-0.2631861E-06)
number of electron 325.9999728 magnetization
augmentation part 9.1420542 magnetization
Broyden mixing:
rms(total) = 0.43845E-02 rms(broyden)= 0.43804E-02
rms(prec ) = 0.49702E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3021
6.6352 3.0148 1.9310 1.9310 2.4838 2.2144 2.2144 1.4800 1.4800 0.9493
0.9493 1.0464 1.0464 0.9883 0.9883 0.9851 0.9851 0.7732 0.7732 0.7804
0.7804 0.7672 0.6936 0.6936 0.5064 0.5064 0.4932 0.1790 0.3964 0.3964
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21999.68953467
-Hartree energ DENC = -36708.35789938
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.11320598
PAW double counting = 34725.19203929 -34055.61701161
entropy T*S EENTRO = -0.02170457
eigenvalues EBANDS = -2577.05080478
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.17076620 eV
energy without entropy = -444.14906163 energy(sigma->0) = -444.16353134
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) :-0.1350776E-04 (-0.1852682E-06)
number of electron 325.9999728 magnetization
augmentation part 9.1424268 magnetization
Broyden mixing:
rms(total) = 0.37257E-02 rms(broyden)= 0.37242E-02
rms(prec ) = 0.42385E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2659
6.6286 2.9967 1.9309 1.9309 2.4951 2.2516 2.2516 1.4495 1.4495 0.9494
0.9494 0.9881 0.9881 1.0453 1.0453 0.9809 0.9809 0.7681 0.7681 0.1790
0.3964 0.3964 0.7570 0.7570 0.5064 0.5064 0.4932 0.6642 0.6642 0.5373
0.5373
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21999.68953467
-Hartree energ DENC = -36708.37737613
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.11319020
PAW double counting = 34724.57312160 -34054.99793818
entropy T*S EENTRO = -0.02179044
eigenvalues EBANDS = -2577.03139563
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.17077970 eV
energy without entropy = -444.14898926 energy(sigma->0) = -444.16351622
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) :-0.4335663E-05 (-0.6439597E-07)
number of electron 325.9999728 magnetization
augmentation part 9.1424268 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21999.68953467
-Hartree energ DENC = -36708.39147014
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.11336664
PAW double counting = 34724.76982734 -34055.19471473
entropy T*S EENTRO = -0.02183920
eigenvalues EBANDS = -2577.01736282
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.17078404 eV
energy without entropy = -444.14894484 energy(sigma->0) = -444.16350431
--------------------------------------------------------------------------------------------------------
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 -89.6886 2 -89.7312 3 -89.6888 4 -89.6985 5 -89.8224
6 -89.8330 7 -89.5519 8 -90.0316 9 -89.5616 10 -90.0238
11 -90.5057 12 -89.6623 13 -89.7027 14 -89.6660 15 -89.7429
16 -89.8005 17 -89.8096 18 -89.6757 19 -90.0210 20 -89.6811
21 -90.0296 22 -89.6868 23 -89.7393 24 -89.6889 25 -89.6939
26 -89.9594 27 -89.8129 28 -89.5329 29 -90.0336 30 -89.5447
31 -90.0256 32 -89.6653 33 -89.7018 34 -89.6676 35 -89.7474
36 -89.7712 37 -89.9496 38 -89.7056 39 -90.0203 40 -89.7063
41 -90.0308 42 -90.4530 43 -76.5546 44 -76.6515 45 -76.8182
46 -76.8225 47 -76.5685 48 -76.2065 49 -76.8212 50 -76.8189
51 -76.3509 52 -76.6159 53 -76.8157 54 -76.8200 55 -76.5970
56 -76.5320 57 -76.8218 58 -76.8161 59 -39.8514 60 -40.1224
61 -40.1562 62 -39.7759 63 -39.9993 64 -40.1527 65 -40.1269
66 -40.1968 67 -39.7689 68 -40.1290 69 -40.1516 70 -39.7536
71 -40.1547 72 -40.1225 73 -38.4988 74 -68.3127 75 -80.7308
76 -80.3289 77 -80.4640 78 -80.8485 79 -79.4520 80 -79.2774
E-fermi : -0.6992 XC(G=0): -5.5631 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.1374 2.00000
2 -25.0350 2.00000
3 -24.4711 2.00000
4 -24.3168 2.00000
5 -23.3538 2.00000
6 -21.5593 2.00000
7 -21.5161 2.00000
8 -21.4165 2.00000
9 -21.0275 2.00000
10 -21.0271 2.00000
11 -21.0237 2.00000
12 -21.0216 2.00000
13 -20.8546 2.00000
14 -20.7985 2.00000
15 -20.7736 2.00000
16 -20.6489 2.00000
17 -20.5900 2.00000
18 -20.5868 2.00000
19 -20.5258 2.00000
20 -20.5166 2.00000
21 -20.3327 2.00000
22 -20.2522 2.00000
23 -16.3950 2.00000
24 -12.2115 2.00000
25 -11.5356 2.00000
26 -11.2165 2.00000
27 -11.1347 2.00000
28 -10.8021 2.00000
29 -10.7923 2.00000
30 -10.5816 2.00000
31 -10.4779 2.00000
32 -10.2938 2.00000
33 -10.2786 2.00000
34 -10.1695 2.00000
35 -10.1510 2.00000
36 -10.0676 2.00000
37 -10.0551 2.00000
38 -9.9266 2.00000
39 -9.8869 2.00000
40 -9.8776 2.00000
41 -9.5774 2.00000
42 -9.5517 2.00000
43 -9.4813 2.00000
44 -9.4612 2.00000
45 -9.3312 2.00000
46 -9.2004 2.00000
47 -9.1190 2.00000
48 -9.0047 2.00000
49 -8.9286 2.00000
50 -8.7294 2.00000
51 -8.6987 2.00000
52 -8.5630 2.00000
53 -8.5262 2.00000
54 -8.3173 2.00000
55 -8.2092 2.00000
56 -7.9875 2.00000
57 -7.9650 2.00000
58 -7.8362 2.00000
59 -7.6654 2.00000
60 -7.6418 2.00000
61 -7.5509 2.00000
62 -7.5098 2.00000
63 -7.4711 2.00000
64 -7.4373 2.00000
65 -7.1229 2.00000
66 -6.9939 2.00000
67 -6.9494 2.00000
68 -6.9045 2.00000
69 -6.8348 2.00000
70 -6.8151 2.00000
71 -6.7503 2.00000
72 -6.7274 2.00000
73 -6.6758 2.00000
74 -6.6539 2.00000
75 -6.5825 2.00000
76 -6.5032 2.00000
77 -6.3867 2.00000
78 -6.2233 2.00000
79 -6.1443 2.00000
80 -6.0938 2.00000
81 -5.9091 2.00000
82 -5.7780 2.00000
83 -5.7286 2.00000
84 -5.6562 2.00000
85 -5.6491 2.00000
86 -5.5714 2.00000
87 -5.5536 2.00000
88 -5.5227 2.00000
89 -5.4793 2.00000
90 -5.4129 2.00000
91 -5.3985 2.00000
92 -5.2328 2.00000
93 -5.2027 2.00000
94 -5.0608 2.00000
95 -5.0102 2.00000
96 -4.9291 2.00000
97 -4.8592 2.00000
98 -4.8455 2.00000
99 -4.8424 2.00000
100 -4.7781 2.00000
101 -4.7327 2.00000
102 -4.6407 2.00000
103 -4.6298 2.00000
104 -4.5845 2.00000
105 -4.5552 2.00000
106 -4.5204 2.00000
107 -4.4845 2.00000
108 -4.4765 2.00000
109 -4.4082 2.00000
110 -4.3739 2.00000
111 -4.3628 2.00000
112 -4.3398 2.00000
113 -4.3140 2.00000
114 -4.2510 2.00000
115 -4.2453 2.00000
116 -4.2254 2.00000
117 -4.0694 2.00000
118 -4.0434 2.00000
119 -3.9718 2.00000
120 -3.9575 2.00000
121 -3.9326 2.00000
122 -3.8823 2.00000
123 -3.8288 2.00000
124 -3.7156 2.00000
125 -3.6096 2.00000
126 -3.6035 2.00000
127 -3.5669 2.00000
128 -3.5467 2.00000
129 -3.5046 2.00000
130 -3.4489 2.00000
131 -3.3832 2.00000
132 -3.3395 2.00000
133 -3.3211 2.00000
134 -3.2932 2.00000
135 -3.2636 2.00000
136 -3.0448 2.00000
137 -3.0015 2.00000
138 -2.5599 2.00000
139 -2.5019 2.00000
140 -2.4755 2.00000
141 -2.3950 2.00000
142 -2.3078 2.00000
143 -2.1811 2.00000
144 -2.1752 2.00000
145 -2.1657 2.00000
146 -2.1431 2.00000
147 -2.0954 2.00000
148 -2.0865 2.00000
149 -2.0727 2.00000
150 -2.0723 2.00000
151 -2.0089 2.00000
152 -1.9870 2.00000
153 -1.9209 2.00000
154 -1.8106 2.00000
155 -1.7960 2.00000
156 -1.7874 2.00000
157 -1.6499 2.00000
158 -1.6046 2.00000
159 -1.5055 2.00000
160 -1.2945 2.00021
161 -1.0803 2.02145
162 -0.8314 1.89115
163 -0.6373 0.50335
164 -0.5152 -0.02934
165 0.4549 -0.00000
166 0.7796 -0.00000
167 0.7872 -0.00000
168 0.8525 -0.00000
169 0.8560 -0.00000
170 0.8605 -0.00000
171 1.0307 -0.00000
172 1.0592 -0.00000
173 1.0971 -0.00000
174 1.1452 -0.00000
175 1.2030 -0.00000
176 1.3605 -0.00000
177 1.3752 -0.00000
178 1.5220 -0.00000
179 1.6873 -0.00000
180 1.7295 -0.00000
181 1.8418 -0.00000
182 1.8476 -0.00000
183 2.2199 -0.00000
184 2.2276 -0.00000
185 2.2950 -0.00000
186 2.3717 -0.00000
187 2.3891 -0.00000
188 2.4228 -0.00000
189 2.5460 -0.00000
190 2.5907 -0.00000
191 2.6096 -0.00000
192 2.6336 -0.00000
193 2.6706 -0.00000
194 2.6906 -0.00000
195 2.6958 -0.00000
196 2.9583 -0.00000
197 2.9655 -0.00000
198 3.0399 -0.00000
199 3.1330 -0.00000
200 3.3134 -0.00000
201 3.3289 -0.00000
202 3.3365 -0.00000
203 3.3399 -0.00000
204 3.3627 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.1357 2.00000
2 -25.0355 2.00000
3 -24.4706 2.00000
4 -24.3162 2.00000
5 -23.3533 2.00000
6 -21.4019 2.00000
7 -21.4001 2.00000
8 -21.3689 2.00000
9 -21.3671 2.00000
10 -21.2521 2.00000
11 -21.2333 2.00000
12 -20.7729 2.00000
13 -20.7078 2.00000
14 -20.7056 2.00000
15 -20.6676 2.00000
16 -20.6653 2.00000
17 -20.6385 2.00000
18 -20.6033 2.00000
19 -20.5171 2.00000
20 -20.4438 2.00000
21 -20.4020 2.00000
22 -20.3167 2.00000
23 -16.3945 2.00000
24 -11.6847 2.00000
25 -11.6768 2.00000
26 -11.0733 2.00000
27 -11.0407 2.00000
28 -10.8410 2.00000
29 -10.7905 2.00000
30 -10.6784 2.00000
31 -10.6656 2.00000
32 -10.6005 2.00000
33 -10.4865 2.00000
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soft charge-density along one line, spin component 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 27940.15809-33329.79337 27389.25908 37.39930 -36.74491 -124.17041
Hartree 32371.62122-27067.12927 31405.76365 40.34332 -49.82041 -82.85819
E(xc) -1327.64211 -1329.06391 -1327.02915 0.06865 -0.03299 -0.16992
Local -64560.86053 56121.29969-63024.65248 -93.88796 93.60432 186.90982
n-local 896.64956 907.26943 908.72341 -3.09844 2.46224 0.29034
augment -26.09434 -17.88232 -25.72760 1.86553 -1.34260 4.76995
Kinetic 4558.23545 4550.35126 4507.26933 17.14841 -7.99201 13.79259
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.3760040 -20.3918466 -21.8371083 -0.1611798 0.1336492 -1.4358115
in kB -2.5716954 -15.5336359 -16.6345744 -0.1227799 0.1018082 -1.0937397
external PRESSURE = -11.5799685 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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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.127E+01 0.265E+02 0.240E+00 -.122E+01 -.259E+02 -.543E+00 -.400E-01 -.570E+00 0.328E+00 0.283E-04 0.565E-02 -.347E-03
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0.381E+02 -.331E+03 0.540E+02 -.684E+02 0.334E+03 -.364E+02 0.303E+02 -.218E+01 -.177E+02 -.560E-03 0.411E-01 0.340E-02
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0.258E+02 0.618E+03 0.503E+02 -.494E+02 -.638E+03 -.565E+02 0.236E+02 0.209E+02 0.615E+01 0.125E-03 -.210E-01 0.885E-03
0.261E+02 0.620E+03 -.502E+02 -.499E+02 -.641E+03 0.567E+02 0.238E+02 0.210E+02 -.653E+01 0.691E-04 -.216E-01 -.940E-03
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0.363E+01 -.205E+03 -.123E+02 -.587E+01 0.199E+03 -.423E+01 0.218E+01 0.557E+01 0.165E+02 -.605E-03 0.446E-01 -.849E-02
0.260E+02 0.621E+03 0.506E+02 -.497E+02 -.642E+03 -.571E+02 0.237E+02 0.210E+02 0.650E+01 0.784E-04 -.217E-01 0.585E-03
0.259E+02 0.616E+03 -.505E+02 -.495E+02 -.637E+03 0.566E+02 0.236E+02 0.208E+02 -.603E+01 0.124E-03 -.211E-01 -.542E-03
0.404E+02 -.857E+02 0.311E+02 -.455E+02 0.866E+02 -.356E+02 0.512E+01 -.888E+00 0.449E+01 -.287E-04 0.568E-02 0.405E-03
-.411E+02 0.108E+03 -.307E+02 0.464E+02 -.109E+03 0.354E+02 -.527E+01 0.810E+00 -.466E+01 0.258E-04 -.356E-02 0.832E-04
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0.415E+02 -.851E+02 -.289E+02 -.466E+02 0.861E+02 0.334E+02 0.508E+01 -.103E+01 -.447E+01 -.210E-03 0.584E-02 0.782E-03
0.407E+02 -.121E+03 -.914E+01 -.457E+02 0.126E+03 0.814E+01 0.521E+01 -.565E+01 0.130E+01 -.557E-03 0.783E-02 -.129E-02
-.415E+02 0.109E+03 -.311E+02 0.468E+02 -.110E+03 0.358E+02 -.528E+01 0.836E+00 -.471E+01 0.272E-04 -.365E-02 0.235E-04
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0.379E+02 -.823E+02 0.292E+02 -.430E+02 0.833E+02 -.335E+02 0.516E+01 -.957E+00 0.435E+01 0.131E-05 0.588E-02 0.476E-03
-.412E+02 0.108E+03 -.309E+02 0.464E+02 -.109E+03 0.355E+02 -.527E+01 0.813E+00 -.467E+01 0.692E-04 -.357E-02 0.110E-03
-.415E+02 0.109E+03 0.312E+02 0.468E+02 -.110E+03 -.359E+02 -.529E+01 0.847E+00 0.470E+01 0.420E-05 -.365E-02 -.738E-04
0.344E+02 -.844E+02 -.330E+02 -.394E+02 0.853E+02 0.374E+02 0.501E+01 -.920E+00 -.442E+01 -.388E-03 0.583E-02 0.758E-03
-.416E+02 0.109E+03 -.311E+02 0.469E+02 -.110E+03 0.358E+02 -.530E+01 0.850E+00 -.470E+01 0.477E-04 -.366E-02 0.392E-04
-.411E+02 0.108E+03 0.306E+02 0.464E+02 -.109E+03 -.352E+02 -.527E+01 0.818E+00 0.466E+01 0.697E-04 -.357E-02 -.622E-04
0.152E+02 -.135E+03 -.142E+02 -.158E+02 0.143E+03 0.147E+02 0.560E+00 -.696E+01 -.425E+00 0.357E-02 0.205E-01 -.410E-02
0.102E+02 -.474E+03 -.108E+02 -.974E+01 0.472E+03 0.104E+02 -.515E+00 -.384E+00 0.354E+00 0.564E-02 0.651E-01 -.794E-02
-.210E+03 -.744E+03 -.570E+02 0.251E+03 0.757E+03 0.509E+02 -.409E+02 -.129E+02 0.608E+01 -.102E-01 0.569E-01 -.133E-01
-.359E+02 -.763E+03 0.329E+03 0.422E+02 0.780E+03 -.370E+03 -.623E+01 -.183E+02 0.421E+02 0.898E-02 0.565E-01 0.203E-01
0.499E+02 -.776E+03 -.329E+03 -.599E+02 0.793E+03 0.373E+03 0.100E+02 -.173E+02 -.433E+02 -.247E-02 0.518E-01 -.186E-01
0.208E+03 -.738E+03 0.463E+02 -.249E+03 0.750E+03 -.397E+02 0.405E+02 -.119E+02 -.658E+01 0.738E-02 0.546E-01 0.415E-02
0.162E+03 -.770E+03 -.187E+03 -.170E+03 0.779E+03 0.195E+03 0.805E+01 -.905E+01 -.878E+01 0.702E-01 -.112E-01 -.798E-01
-.194E+03 -.716E+03 0.231E+03 0.204E+03 0.717E+03 -.241E+03 -.925E+01 -.338E+00 0.101E+02 -.553E-01 0.339E-01 0.630E-01
-----------------------------------------------------------------------------------------------
-.826E+02 0.208E+01 0.939E+01 0.142E-12 -.387E-11 -.256E-12 0.826E+02 -.267E+01 -.937E+01 0.280E-01 0.567E+00 -.388E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.49858 7.77122 0.68537 -0.001462 -0.001578 -0.003517
6.50117 9.75256 4.81888 0.000728 -0.006826 0.007901
0.74998 7.77077 2.09302 0.001025 -0.002236 0.002270
0.75299 9.70023 3.44612 -0.004713 -0.001165 -0.004583
6.54988 13.69709 4.71551 -0.003777 0.143763 0.099301
0.79151 13.60424 3.33761 -0.000908 0.022871 -0.022906
6.50474 11.60157 0.70793 -0.004008 -0.002920 0.004256
6.47049 5.79995 4.79060 0.003477 0.001788 0.000152
0.75907 11.60409 2.09143 0.005461 -0.001309 -0.004883
0.72332 5.78338 3.40464 0.001031 -0.002966 0.000019
2.65673 16.65085 5.67912 -0.084160 0.218310 -0.794966
6.49839 7.78678 6.11539 0.006183 0.000099 0.000011
6.50703 9.70686 10.17606 0.000520 0.001235 0.007566
0.75108 7.79298 7.51478 0.005381 -0.003271 0.005887
0.75985 9.76911 8.80115 -0.000294 -0.017914 -0.013209
6.51416 13.59223 10.28861 -0.126637 0.040075 0.041088
0.75232 13.66609 8.93135 0.027382 0.809848 -0.374632
6.51330 11.74994 6.09520 -0.005520 -0.006685 0.010766
6.47062 5.78113 10.21722 0.004213 -0.001084 -0.004405
0.75926 11.75929 7.50660 -0.013944 -0.071632 -0.020294
0.72335 5.80218 8.83227 0.004742 -0.000326 -0.002638
2.66552 7.77041 0.68587 0.001043 -0.001902 -0.003148
2.67217 9.74416 4.81447 -0.006532 -0.003219 0.006532
4.58220 7.76973 2.09077 -0.001135 -0.001769 0.003459
4.58848 9.69946 3.44288 0.000038 0.001293 -0.001680
2.71630 13.64615 4.69404 0.027631 0.265953 0.126935
4.64011 13.61728 3.33938 0.010244 -0.000932 -0.065142
2.67793 11.59882 0.71530 0.012058 0.004289 0.007237
2.63986 5.79637 4.79000 0.001935 0.000132 -0.000943
4.59680 11.61117 2.09933 0.001213 -0.025948 -0.019045
4.55534 5.78199 3.40234 0.001406 -0.000036 0.001750
2.66648 7.78197 6.11563 0.001999 -0.001386 -0.000147
2.67341 9.70662 10.17851 -0.001948 0.004167 0.011554
4.58259 7.78981 7.51394 0.004239 0.000191 0.002769
4.59037 9.76119 8.80475 -0.000472 0.000201 -0.008408
2.66965 13.58859 10.30047 0.032509 0.025261 0.019106
4.57958 13.65940 8.92601 -0.027227 0.116829 -0.017336
2.67834 11.73054 6.10306 0.001438 0.010689 0.025257
2.63820 5.78057 10.21800 0.003246 -0.001655 -0.003506
4.59680 11.74551 7.50356 0.001210 0.012933 0.002649
4.55436 5.80054 8.83291 0.003539 -0.000100 -0.001530
4.60825 16.69414 8.02170 0.258665 -0.030534 0.226401
2.73580 15.01194 5.63821 0.294401 0.208284 -0.089650
0.85697 14.93025 2.30024 -0.016551 -0.021130 0.018076
2.55550 4.50008 5.86758 0.003509 0.002470 0.000290
0.63859 4.47517 2.34133 0.000534 -0.001600 -0.003138
2.76641 14.91046 0.49995 0.006114 -0.047229 -0.023640
0.88372 15.11208 8.09922 -0.216317 -0.054935 0.095892
2.55447 4.47360 0.44544 0.000855 0.000116 0.000477
0.64033 4.51238 7.74687 0.000260 -0.003310 -0.000328
6.48718 15.07518 5.64003 0.005944 -0.058655 -0.071554
4.70856 14.91855 2.27356 -0.038952 -0.020067 0.064955
6.38687 4.50572 5.87050 0.001432 0.000693 0.000504
4.47197 4.47321 2.33950 0.000406 0.003787 0.000275
6.60613 14.92330 0.47971 0.027839 -0.038248 -0.026000
4.53692 15.05808 8.04802 -0.058070 0.114240 -0.057169
6.38776 4.47450 0.44513 0.000374 0.002185 0.001146
4.47097 4.51053 7.74796 0.001420 -0.001417 -0.000911
0.09148 15.02557 1.64756 0.003281 -0.003978 0.004842
7.14754 4.42287 6.52289 0.001256 -0.002296 -0.001751
1.39717 4.38647 1.68926 0.001535 -0.000935 0.000231
2.00340 15.02606 1.15195 0.004286 0.002888 -0.010733
0.19603 15.80901 7.94829 0.233091 -0.621458 0.298995
7.14535 4.38870 1.09908 0.002440 -0.002345 -0.002286
1.40163 4.42586 7.09601 0.001735 -0.003223 0.000127
7.21820 15.72906 5.64976 -0.024275 -0.047249 -0.064160
3.92971 15.02423 1.63613 0.012854 -0.001187 0.021211
3.31520 4.41693 6.52069 0.003530 -0.001534 -0.001342
5.22982 4.38590 1.68612 0.000855 -0.000321 0.003801
5.84130 15.02452 1.13584 -0.007395 0.009476 -0.009931
3.31334 4.38590 1.09740 0.001545 -0.001410 0.000317
5.23210 4.42637 7.09635 0.002199 -0.003869 0.001284
3.49971 18.41491 6.94200 -0.062243 0.499679 -0.004864
3.58761 17.39278 6.87508 -0.019014 -1.724276 -0.024633
6.17465 17.05029 7.81715 -0.124251 -0.035925 -0.006432
2.88639 17.23832 4.18112 0.133120 -0.408491 0.792645
4.28379 17.24375 9.48730 0.013161 -0.007832 -0.010630
1.09278 16.95142 5.90004 -0.512317 0.109967 0.054192
3.26050 20.07980 7.21703 0.288180 0.028311 -0.314007
4.38369 19.71580 5.98268 -0.106592 0.638289 0.117951
-----------------------------------------------------------------------------------
total drift: -0.015975 -0.027201 -0.020048
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.1707840396 eV
energy without entropy= -444.1489448371 energy(sigma->0) = -444.16350431
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 11.4 %
volume of typ 2: 1.2 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.724 0.926 0.057 1.707
2 0.724 0.925 0.061 1.709
3 0.724 0.926 0.057 1.707
4 0.723 0.932 0.062 1.717
5 0.704 0.923 0.162 1.790
6 0.709 0.928 0.151 1.789
7 0.726 0.940 0.059 1.725
8 0.706 0.915 0.148 1.770
9 0.725 0.939 0.059 1.724
10 0.706 0.917 0.148 1.772
11 0.626 0.939 0.467 2.032
12 0.725 0.926 0.057 1.708
13 0.723 0.931 0.062 1.716
14 0.725 0.925 0.057 1.707
15 0.724 0.923 0.060 1.707
16 0.710 0.929 0.152 1.791
17 0.704 0.916 0.158 1.779
18 0.726 0.919 0.056 1.701
19 0.706 0.917 0.149 1.772
20 0.726 0.920 0.056 1.701
21 0.706 0.916 0.148 1.770
22 0.724 0.926 0.057 1.707
23 0.723 0.926 0.061 1.710
24 0.724 0.925 0.057 1.707
25 0.723 0.932 0.062 1.718
26 0.704 0.915 0.163 1.782
27 0.709 0.926 0.151 1.787
28 0.726 0.941 0.059 1.726
29 0.706 0.915 0.148 1.770
30 0.726 0.939 0.059 1.724
31 0.706 0.917 0.148 1.771
32 0.725 0.926 0.057 1.708
33 0.723 0.931 0.062 1.716
34 0.725 0.926 0.057 1.708
35 0.723 0.924 0.060 1.708
36 0.710 0.928 0.152 1.789
37 0.703 0.914 0.166 1.783
38 0.725 0.921 0.056 1.702
39 0.706 0.917 0.149 1.772
40 0.725 0.919 0.056 1.699
41 0.706 0.916 0.148 1.770
42 0.627 0.948 0.477 2.052
43 1.236 2.966 0.005 4.207
44 1.247 2.934 0.009 4.191
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.247 2.935 0.009 4.191
48 1.240 2.935 0.009 4.184
49 1.247 2.932 0.009 4.188
50 1.247 2.933 0.009 4.188
51 1.244 2.940 0.010 4.193
52 1.247 2.935 0.009 4.191
53 1.247 2.932 0.009 4.188
54 1.247 2.931 0.009 4.188
55 1.248 2.933 0.009 4.189
56 1.234 2.973 0.005 4.212
57 1.247 2.932 0.009 4.188
58 1.247 2.932 0.009 4.188
59 0.137 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.137 0.006 0.000 0.143
63 0.142 0.005 0.000 0.148
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.146 0.006 0.000 0.152
67 0.136 0.006 0.000 0.142
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.136 0.006 0.000 0.142
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.146 0.005 0.000 0.151
74 0.961 2.270 0.008 3.239
75 1.472 3.752 0.005 5.229
76 1.475 3.739 0.005 5.218
77 1.474 3.750 0.006 5.230
78 1.471 3.761 0.005 5.238
79 1.502 3.555 0.003 5.060
80 1.503 3.550 0.003 5.056
--------------------------------------------------
tot 61.81 110.33 4.97 177.11
total amount of memory used by VASP MPI-rank0 810242. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9227. 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): 881.110
User time (sec): 878.815
System time (sec): 2.296
Elapsed time (sec): 881.193
Maximum memory used (kb): 1609392.
Average memory used (kb): N/A
Minor page faults: 188879
Major page faults: 0
Voluntary context switches: 9866