iterations/neb0_image04_iter53_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 20:03:57
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 0.849 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 22 2.38 1 2.38 10 2.38
4 0.099 0.383 0.318- 9 2.34 3 2.36 2 2.36 23 2.36
5 0.856 0.541 0.437- 51 1.65 6 2.36 27 2.37 18 2.38
6 0.103 0.537 0.307- 44 1.68 9 2.35 5 2.36 26 2.36
7 0.850 0.459 0.064- 13 2.34 16 2.36 9 2.37 30 2.37
8 0.845 0.229 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.100 0.458 0.193- 4 2.34 6 2.35 28 2.36 7 2.37
10 0.095 0.229 0.314- 46 1.69 8 2.37 29 2.37 3 2.38
11 0.337 0.658 0.523- 76 1.59 78 1.62 43 1.65 74 1.68
12 0.849 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.849 0.384 0.939- 7 2.34 35 2.36 1 2.36 15 2.36
14 0.099 0.308 0.694- 15 2.36 12 2.37 32 2.37 21 2.39
15 0.099 0.386 0.812- 33 2.36 13 2.36 14 2.36 20 2.38
16 0.850 0.538 0.949- 55 1.68 17 2.36 7 2.36 37 2.37
17 0.101 0.542 0.824- 48 1.65 36 2.35 16 2.36 20 2.39
18 0.850 0.464 0.563- 2 2.37 20 2.38 40 2.38 5 2.38
19 0.845 0.228 0.943- 57 1.69 41 2.37 21 2.37 1 2.38
20 0.099 0.465 0.693- 18 2.38 15 2.38 38 2.38 17 2.39
21 0.095 0.229 0.815- 50 1.69 39 2.36 19 2.37 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 0.445- 32 2.36 4 2.36 25 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 0.540 0.434- 43 1.64 6 2.36 27 2.36 38 2.38
27 0.606 0.538 0.308- 52 1.68 30 2.36 26 2.36 5 2.37
28 0.350 0.458 0.066- 33 2.34 36 2.34 9 2.36 30 2.37
29 0.345 0.229 0.442- 45 1.69 31 2.37 10 2.37 32 2.39
30 0.601 0.459 0.194- 25 2.34 27 2.36 28 2.37 7 2.37
31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38
32 0.349 0.308 0.564- 23 2.36 34 2.37 14 2.37 29 2.39
33 0.349 0.384 0.939- 28 2.34 22 2.36 35 2.36 15 2.36
34 0.598 0.308 0.694- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.599 0.386 0.812- 34 2.36 33 2.36 13 2.36 40 2.37
36 0.349 0.537 0.952- 47 1.68 28 2.34 37 2.35 17 2.35
37 0.597 0.540 0.824- 56 1.64 36 2.35 16 2.37 40 2.38
38 0.349 0.464 0.563- 23 2.37 26 2.38 40 2.38 20 2.38
39 0.345 0.228 0.943- 49 1.69 21 2.36 41 2.37 22 2.38
40 0.599 0.464 0.692- 35 2.37 38 2.38 18 2.38 37 2.38
41 0.595 0.229 0.815- 58 1.69 19 2.37 39 2.37 34 2.39
42 0.603 0.660 0.740- 77 1.60 75 1.60 56 1.65 74 1.70
43 0.353 0.593 0.521- 26 1.64 11 1.65
44 0.111 0.590 0.212- 59 1.01 6 1.68
45 0.334 0.178 0.541- 68 1.01 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.363 0.589 0.047- 62 1.01 36 1.68
48 0.127 0.599 0.752- 63 0.98 17 1.65
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.084 0.179 0.715- 65 1.01 21 1.69
51 0.854 0.594 0.527- 66 0.98 5 1.65
52 0.614 0.590 0.211- 67 1.01 27 1.68
53 0.834 0.178 0.541- 60 1.01 8 1.69
54 0.584 0.177 0.216- 69 1.00 31 1.69
55 0.862 0.590 0.045- 70 1.01 16 1.68
56 0.595 0.595 0.743- 37 1.64 42 1.65
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.584 0.178 0.715- 72 1.01 41 1.69
59 0.012 0.593 0.151- 44 1.01
60 0.933 0.175 0.602- 53 1.01
61 0.183 0.173 0.156- 46 1.00
62 0.262 0.594 0.106- 47 1.01
63 0.030 0.623 0.735- 48 0.98
64 0.933 0.173 0.101- 57 1.00
65 0.183 0.175 0.655- 50 1.01
66 0.940 0.622 0.519- 51 0.98
67 0.513 0.594 0.152- 52 1.01
68 0.433 0.174 0.601- 45 1.01
69 0.683 0.173 0.156- 54 1.00
70 0.762 0.594 0.105- 55 1.01
71 0.433 0.173 0.101- 49 1.00
72 0.683 0.175 0.655- 58 1.01
73 0.436 0.746 0.655- 79 0.99
74 0.468 0.685 0.631- 11 1.68 42 1.70
75 0.804 0.675 0.720- 42 1.60
76 0.361 0.679 0.386- 11 1.59
77 0.557 0.680 0.876- 42 1.60
78 0.132 0.668 0.549- 11 1.62
79 0.415 0.784 0.677- 73 0.99
80 0.593 0.745 0.513-
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)
0.848360090 0.307070390 0.063012120
0.848791680 0.385170790 0.444791090
0.098334630 0.307007630 0.193055830
0.098596910 0.383190380 0.317927010
0.855897280 0.541135440 0.436706270
0.103459410 0.537457200 0.307299990
0.849829520 0.458774920 0.064425120
0.845059910 0.229288060 0.442209110
0.099526380 0.458473490 0.193079640
0.094910680 0.228539590 0.313904980
0.337219750 0.658176740 0.522624220
0.848769670 0.307661190 0.564502120
0.849137860 0.383634070 0.938995890
0.098858560 0.308188760 0.693818280
0.099468610 0.386440600 0.812223940
0.850183900 0.537745630 0.948626180
0.101348890 0.541573890 0.823701300
0.850079430 0.464030150 0.562743070
0.845007800 0.228462950 0.942723500
0.099216290 0.465349460 0.693392760
0.095113150 0.229346350 0.814824290
0.348299210 0.307040130 0.063005290
0.348683760 0.385418000 0.444737710
0.598285680 0.307024860 0.192985560
0.598871360 0.383226230 0.317899720
0.354082030 0.539925890 0.433978350
0.606130880 0.538273080 0.308310460
0.350233930 0.458180680 0.066323180
0.345029520 0.229138390 0.442051250
0.600950320 0.458848910 0.193891760
0.595075680 0.228611000 0.313941860
0.348558430 0.307692920 0.564124870
0.349291650 0.383600190 0.939384880
0.598498320 0.307923570 0.693560940
0.598986500 0.385901330 0.812206520
0.349185630 0.536677270 0.951621210
0.596975220 0.539908550 0.823613670
0.348976170 0.464051930 0.562981910
0.345037900 0.228433020 0.942798090
0.599380810 0.464388080 0.692446090
0.595005630 0.229229930 0.814748090
0.602959460 0.660126550 0.739717740
0.353264180 0.593154950 0.520598960
0.111365550 0.589623750 0.211670460
0.334011010 0.177911380 0.541193690
0.083688040 0.176892520 0.215946770
0.362530760 0.588693230 0.047070460
0.126868950 0.598778680 0.752432120
0.333819960 0.176924060 0.041106950
0.084024050 0.178542020 0.714509800
0.854139530 0.593751350 0.526551390
0.614343860 0.589811030 0.211250780
0.833835540 0.178112320 0.541466170
0.583988200 0.177006680 0.215889840
0.861598750 0.589622030 0.044871880
0.595193670 0.595025190 0.743408130
0.833912670 0.176958300 0.041041280
0.583930810 0.178339250 0.714709680
0.011605240 0.593458440 0.151364060
0.933125670 0.174687610 0.601555910
0.182714430 0.173266790 0.155864070
0.262340910 0.593845170 0.106295090
0.029563020 0.622568910 0.735117640
0.932910570 0.173364920 0.101177190
0.183438830 0.174913330 0.654580180
0.940139780 0.622343590 0.519357940
0.513074670 0.593988930 0.152234080
0.433203060 0.174399550 0.601311160
0.682953480 0.173410020 0.155745200
0.761766220 0.594204550 0.105050540
0.432837580 0.173345520 0.101211930
0.683277400 0.174824260 0.654682180
0.435975720 0.746199090 0.654717620
0.467665430 0.685126020 0.630619180
0.804476600 0.674618410 0.720474820
0.361109230 0.679192500 0.385736850
0.557428800 0.680099590 0.875664720
0.132103420 0.668464550 0.548780520
0.415201940 0.783705730 0.677431190
0.592946660 0.744921860 0.512645100
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)
0.84836009 0.30707039 0.06301212
0.84879168 0.38517079 0.44479109
0.09833463 0.30700763 0.19305583
0.09859691 0.38319038 0.31792701
0.85589728 0.54113544 0.43670627
0.10345941 0.53745720 0.30729999
0.84982952 0.45877492 0.06442512
0.84505991 0.22928806 0.44220911
0.09952638 0.45847349 0.19307964
0.09491068 0.22853959 0.31390498
0.33721975 0.65817674 0.52262422
0.84876967 0.30766119 0.56450212
0.84913786 0.38363407 0.93899589
0.09885856 0.30818876 0.69381828
0.09946861 0.38644060 0.81222394
0.85018390 0.53774563 0.94862618
0.10134889 0.54157389 0.82370130
0.85007943 0.46403015 0.56274307
0.84500780 0.22846295 0.94272350
0.09921629 0.46534946 0.69339276
0.09511315 0.22934635 0.81482429
0.34829921 0.30704013 0.06300529
0.34868376 0.38541800 0.44473771
0.59828568 0.30702486 0.19298556
0.59887136 0.38322623 0.31789972
0.35408203 0.53992589 0.43397835
0.60613088 0.53827308 0.30831046
0.35023393 0.45818068 0.06632318
0.34502952 0.22913839 0.44205125
0.60095032 0.45884891 0.19389176
0.59507568 0.22861100 0.31394186
0.34855843 0.30769292 0.56412487
0.34929165 0.38360019 0.93938488
0.59849832 0.30792357 0.69356094
0.59898650 0.38590133 0.81220652
0.34918563 0.53667727 0.95162121
0.59697522 0.53990855 0.82361367
0.34897617 0.46405193 0.56298191
0.34503790 0.22843302 0.94279809
0.59938081 0.46438808 0.69244609
0.59500563 0.22922993 0.81474809
0.60295946 0.66012655 0.73971774
0.35326418 0.59315495 0.52059896
0.11136555 0.58962375 0.21167046
0.33401101 0.17791138 0.54119369
0.08368804 0.17689252 0.21594677
0.36253076 0.58869323 0.04707046
0.12686895 0.59877868 0.75243212
0.33381996 0.17692406 0.04110695
0.08402405 0.17854202 0.71450980
0.85413953 0.59375135 0.52655139
0.61434386 0.58981103 0.21125078
0.83383554 0.17811232 0.54146617
0.58398820 0.17700668 0.21588984
0.86159875 0.58962203 0.04487188
0.59519367 0.59502519 0.74340813
0.83391267 0.17695830 0.04104128
0.58393081 0.17833925 0.71470968
0.01160524 0.59345844 0.15136406
0.93312567 0.17468761 0.60155591
0.18271443 0.17326679 0.15586407
0.26234091 0.59384517 0.10629509
0.02956302 0.62256891 0.73511764
0.93291057 0.17336492 0.10117719
0.18343883 0.17491333 0.65458018
0.94013978 0.62234359 0.51935794
0.51307467 0.59398893 0.15223408
0.43320306 0.17439955 0.60131116
0.68295348 0.17341002 0.15574520
0.76176622 0.59420455 0.10505054
0.43283758 0.17334552 0.10121193
0.68327740 0.17482426 0.65468218
0.43597572 0.74619909 0.65471762
0.46766543 0.68512602 0.63061918
0.80447660 0.67461841 0.72047482
0.36110923 0.67919250 0.38573685
0.55742880 0.68009959 0.87566472
0.13210342 0.66846455 0.54878052
0.41520194 0.78370573 0.67743119
0.59294666 0.74492186 0.51264510
position of ions in cartesian coordinates (Angst):
6.50106821 7.77692611 0.68287873
6.50437552 9.75491246 4.82031669
0.75354810 7.77533664 2.09219622
0.75555798 9.70475620 3.44545767
6.55882645 13.70490438 4.73269939
0.79281980 13.61174854 3.33028989
6.51232859 11.61902538 0.69819178
6.47577860 5.80699527 4.79233510
0.76268060 11.61139130 2.09245426
0.72731003 5.78803936 3.40186988
2.58414867 16.66911575 5.66381455
6.50420686 7.79188883 6.11765624
6.50702833 9.71599318 10.17614260
0.75756303 7.80525017 7.51908909
0.76223791 9.78707192 8.80228202
6.51504424 13.61905337 10.28050856
0.77664668 13.71600865 8.92666515
6.51424368 11.75212038 6.09859296
6.47537927 5.78609836 10.21653968
0.76030435 11.78553349 7.51447762
0.72886158 5.80847153 8.83046269
2.66905168 7.77615974 0.68280471
2.67199852 9.76117335 4.81973820
4.58472299 7.77577301 2.09143469
4.58921112 9.70566415 3.44516192
2.71336600 13.67427108 4.70313621
4.64484155 13.63241168 3.34124062
2.68387763 11.60397554 0.71876155
2.64399571 5.80320469 4.79062433
4.60514240 11.62089926 2.10125541
4.56012444 5.78984791 3.40226956
2.67103810 7.79269243 6.11356789
2.67665684 9.71513513 10.18035818
4.58635248 7.79853392 7.51630023
4.59009345 9.77341426 8.80209323
2.67584440 13.59199588 10.31296647
4.57468081 13.67383192 8.92571548
2.67423929 11.75267199 6.10118133
2.64405993 5.78534035 10.21734803
4.59311509 11.76118539 7.50421831
4.55958764 5.80552305 8.82963689
4.62053864 16.71849703 8.01651347
2.70709874 15.02236089 5.64186629
0.85340535 14.93292902 2.29392781
2.55955977 4.50581919 5.86505673
0.64130982 4.48001534 2.34027129
2.77810947 14.90936248 0.51011481
0.97220945 15.16478861 8.15430252
2.55809574 4.48081413 0.44548670
0.64388470 4.52179091 7.74332848
6.54535663 15.03746544 5.70637432
4.70777843 14.93767211 2.28937963
6.38976513 4.51090824 5.86800967
4.47515998 4.48290658 2.33965433
6.60251738 14.93288546 0.48628823
4.56102861 15.06972697 8.05650719
6.39035618 4.48168130 0.44477502
4.47472019 4.51665551 7.74549463
0.08893211 15.03004714 1.64037167
7.15063532 4.42417335 6.51921780
1.40015895 4.38818938 1.68913945
2.01034463 15.03984154 1.15194753
0.22654438 15.76730473 7.96666100
7.14898699 4.39067464 1.09648351
1.40571010 4.42988998 7.09385560
7.20438515 15.76159823 5.62841703
3.93174250 15.04348244 1.64980031
3.31967837 4.41687788 6.51656538
5.23354081 4.39181685 1.68785123
5.83749072 15.04894327 1.13846002
3.31687766 4.39018331 1.09686000
5.23602304 4.42763417 7.09496100
3.34092554 18.89838739 7.09534507
3.58376696 17.35163861 6.83418401
6.16478463 17.08552078 7.80797295
2.76721614 17.20136509 4.18033054
4.27163264 17.22433824 9.48980624
1.01232172 16.92966689 5.94727718
3.18173399 19.84828806 7.34149794
4.54380955 18.86604001 5.55566824
--------------------------------------------------------------------------------------------------------
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 810222. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9207. 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 2354
Maximum index for augmentation-charges 4211 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) : 0.2088819E+04 (-0.1161059E+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 = 22708.92483607
-Hartree energ DENC = -36889.80633623
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.57142722
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00425104
eigenvalues EBANDS = -539.96283781
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2088.81869318 eV
energy without entropy = 2088.81444214 energy(sigma->0) = 2088.81727616
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.2230388E+04 (-0.2142397E+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 = 22708.92483607
-Hartree energ DENC = -36889.80633623
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.57142722
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.00428391
eigenvalues EBANDS = -2770.34203405
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.56903801 eV
energy without entropy = -141.56475410 energy(sigma->0) = -141.56761004
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.3241296E+03 (-0.3205790E+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 = 22708.92483607
-Hartree energ DENC = -36889.80633623
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.57142722
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03226667
eigenvalues EBANDS = -3094.44364891
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -465.69863563 eV
energy without entropy = -465.66636896 energy(sigma->0) = -465.68788007
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.1245806E+02 (-0.1240679E+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 = 22708.92483607
-Hartree energ DENC = -36889.80633623
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.57142722
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03113378
eigenvalues EBANDS = -3106.90283982
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -478.15669365 eV
energy without entropy = -478.12555987 energy(sigma->0) = -478.14631572
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2152
total energy-change (2. order) :-0.4761024E+00 (-0.4758345E+00)
number of electron 325.9999782 magnetization
augmentation part 12.2471326 magnetization
Broyden mixing:
rms(total) = 0.42973E+01 rms(broyden)= 0.42941E+01
rms(prec ) = 0.44939E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22708.92483607
-Hartree energ DENC = -36889.80633623
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.57142722
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03121274
eigenvalues EBANDS = -3107.37886322
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -478.63279602 eV
energy without entropy = -478.60158327 energy(sigma->0) = -478.62239177
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) : 0.3064335E+02 (-0.1468695E+02)
number of electron 325.9999830 magnetization
augmentation part 8.4330261 magnetization
Broyden mixing:
rms(total) = 0.38123E+01 rms(broyden)= 0.38101E+01
rms(prec ) = 0.41050E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5889
0.5889
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22708.92483607
-Hartree energ DENC = -37287.34872592
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.23007076
PAW double counting = 19930.52617488 -19261.75177535
entropy T*S EENTRO = -0.01045073
eigenvalues EBANDS = -2699.44145140
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.98944748 eV
energy without entropy = -447.97899676 energy(sigma->0) = -447.98596391
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.6205376E+01 (-0.2697685E+02)
number of electron 325.9999809 magnetization
augmentation part 9.4241592 magnetization
Broyden mixing:
rms(total) = 0.20751E+01 rms(broyden)= 0.20724E+01
rms(prec ) = 0.21936E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7799
1.1582 0.4017
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22708.92483607
-Hartree energ DENC = -37316.99581578
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.10894010
PAW double counting = 23983.50516481 -23313.46261474
entropy T*S EENTRO = -0.02787243
eigenvalues EBANDS = -2677.12933572
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -454.19482348 eV
energy without entropy = -454.16695105 energy(sigma->0) = -454.18553267
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) : 0.6020092E+01 (-0.8881922E+00)
number of electron 325.9999810 magnetization
augmentation part 9.5082209 magnetization
Broyden mixing:
rms(total) = 0.12939E+01 rms(broyden)= 0.12936E+01
rms(prec ) = 0.14046E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1619
0.4567 0.9574 2.0717
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22708.92483607
-Hartree energ DENC = -37360.06824342
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.41417019
PAW double counting = 29235.69351637 -28566.20791590
entropy T*S EENTRO = 0.01471782
eigenvalues EBANDS = -2631.82768717
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -448.17473183 eV
energy without entropy = -448.18944965 energy(sigma->0) = -448.17963777
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.1688326E+01 (-0.2570003E+01)
number of electron 325.9999819 magnetization
augmentation part 8.9546085 magnetization
Broyden mixing:
rms(total) = 0.96596E+00 rms(broyden)= 0.96093E+00
rms(prec ) = 0.10348E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9441
2.0624 0.9910 0.4338 0.2894
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22708.92483607
-Hartree energ DENC = -37387.29697257
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.48256354
PAW double counting = 35089.20098626 -34420.81022184
entropy T*S EENTRO = 0.01515428
eigenvalues EBANDS = -2607.88462571
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.48640577 eV
energy without entropy = -446.50156004 energy(sigma->0) = -446.49145719
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) : 0.7624012E+00 (-0.4736353E+00)
number of electron 325.9999822 magnetization
augmentation part 8.8908120 magnetization
Broyden mixing:
rms(total) = 0.10406E+01 rms(broyden)= 0.10399E+01
rms(prec ) = 0.11043E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8480
1.9956 0.9836 0.4458 0.4074 0.4074
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22708.92483607
-Hartree energ DENC = -37388.75456351
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.60900482
PAW double counting = 35281.88195435 -34613.31566384
entropy T*S EENTRO = 0.01901601
eigenvalues EBANDS = -2605.97046264
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.72400453 eV
energy without entropy = -445.74302054 energy(sigma->0) = -445.73034320
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) : 0.7706857E+00 (-0.8498984E-01)
number of electron 325.9999818 magnetization
augmentation part 9.0055808 magnetization
Broyden mixing:
rms(total) = 0.72020E+00 rms(broyden)= 0.71984E+00
rms(prec ) = 0.78156E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8730
1.8478 0.9559 0.8218 0.8218 0.4628 0.3276
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22708.92483607
-Hartree energ DENC = -37387.44972953
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.24923550
PAW double counting = 34854.02687167 -34185.18439985
entropy T*S EENTRO = 0.02087736
eigenvalues EBANDS = -2606.42288425
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.95331882 eV
energy without entropy = -444.97419619 energy(sigma->0) = -444.96027794
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2192
total energy-change (2. order) : 0.9011869E-01 (-0.7762099E+00)
number of electron 325.9999812 magnetization
augmentation part 9.4646004 magnetization
Broyden mixing:
rms(total) = 0.70683E+00 rms(broyden)= 0.70050E+00
rms(prec ) = 0.81866E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8985
2.1598 0.9294 0.9294 0.7648 0.7648 0.4505 0.2907
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22708.92483607
-Hartree energ DENC = -37386.69227258
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.78380996
PAW double counting = 34093.99962396 -33424.76636482
entropy T*S EENTRO = -0.01225668
eigenvalues EBANDS = -2606.98245023
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.86320013 eV
energy without entropy = -444.85094344 energy(sigma->0) = -444.85911457
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) : 0.1529732E+00 (-0.9482470E-01)
number of electron 325.9999822 magnetization
augmentation part 8.9714434 magnetization
Broyden mixing:
rms(total) = 0.72132E+00 rms(broyden)= 0.71480E+00
rms(prec ) = 0.77045E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8758
2.2390 1.0597 1.0597 0.6923 0.6923 0.5558 0.4059 0.3013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22708.92483607
-Hartree energ DENC = -37390.24395906
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.05953165
PAW double counting = 35029.78465406 -34360.63658554
entropy T*S EENTRO = 0.04856200
eigenvalues EBANDS = -2604.52914030
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.71022691 eV
energy without entropy = -444.75878891 energy(sigma->0) = -444.72641424
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) : 0.4568564E+00 (-0.1214278E+00)
number of electron 325.9999814 magnetization
augmentation part 9.0618487 magnetization
Broyden mixing:
rms(total) = 0.27129E+00 rms(broyden)= 0.26624E+00
rms(prec ) = 0.28568E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7995
2.1968 1.0660 1.0660 0.7851 0.5967 0.5967 0.4165 0.3016 0.1702
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22708.92483607
-Hartree energ DENC = -37390.03821176
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.13580829
PAW double counting = 34793.18643953 -34123.82175080
entropy T*S EENTRO = -0.07058610
eigenvalues EBANDS = -2604.45177994
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.25337050 eV
energy without entropy = -444.18278440 energy(sigma->0) = -444.22984180
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) :-0.1338697E-01 (-0.2907031E-01)
number of electron 325.9999817 magnetization
augmentation part 9.1758139 magnetization
Broyden mixing:
rms(total) = 0.96996E-01 rms(broyden)= 0.94906E-01
rms(prec ) = 0.10264E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8907
2.1167 2.1167 0.9060 0.9060 0.7028 0.7028 0.5868 0.3995 0.2970 0.1722
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22708.92483607
-Hartree energ DENC = -37389.51590538
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.00004301
PAW double counting = 34743.49614550 -34074.07826942
entropy T*S EENTRO = -0.04060189
eigenvalues EBANDS = -2604.93487957
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.26675747 eV
energy without entropy = -444.22615558 energy(sigma->0) = -444.25322351
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2288
total energy-change (2. order) :-0.2378360E+00 (-0.1368594E+00)
number of electron 325.9999812 magnetization
augmentation part 9.4265052 magnetization
Broyden mixing:
rms(total) = 0.69818E+00 rms(broyden)= 0.69559E+00
rms(prec ) = 0.78099E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9303
2.3735 2.3735 0.9486 0.9486 0.9884 0.7377 0.4747 0.4747 0.4440 0.3057
0.1641
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22708.92483607
-Hartree energ DENC = -37384.85364725
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.85839863
PAW double counting = 34486.87978643 -33817.31026086
entropy T*S EENTRO = -0.01478719
eigenvalues EBANDS = -2609.87079355
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.50459351 eV
energy without entropy = -444.48980632 energy(sigma->0) = -444.49966445
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) : 0.2593663E+00 (-0.2973896E-01)
number of electron 325.9999813 magnetization
augmentation part 9.2284803 magnetization
Broyden mixing:
rms(total) = 0.29956E+00 rms(broyden)= 0.29865E+00
rms(prec ) = 0.32105E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9178
2.0297 2.0297 1.8976 0.9394 0.9394 0.7727 0.4784 0.4784 0.5304 0.4430
0.3062 0.1684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22708.92483607
-Hartree energ DENC = -37382.14513346
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.01175398
PAW double counting = 34544.74190291 -33875.17091263
entropy T*S EENTRO = -0.07995534
eigenvalues EBANDS = -2612.40959296
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.24522721 eV
energy without entropy = -444.16527187 energy(sigma->0) = -444.21857543
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2072
total energy-change (2. order) :-0.3032831E-01 (-0.4499487E-01)
number of electron 325.9999818 magnetization
augmentation part 9.1483053 magnetization
Broyden mixing:
rms(total) = 0.19265E+00 rms(broyden)= 0.18581E+00
rms(prec ) = 0.20274E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8959
2.5243 1.3012 1.3012 1.1458 1.1458 0.8905 0.8905 0.6054 0.4678 0.4678
0.4323 0.3058 0.1684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22708.92483607
-Hartree energ DENC = -37383.51382596
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.15677124
PAW double counting = 34782.94847543 -34113.46612352
entropy T*S EENTRO = -0.00691392
eigenvalues EBANDS = -2611.20064906
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.27555552 eV
energy without entropy = -444.26864160 energy(sigma->0) = -444.27325088
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.1133825E-01 (-0.3193369E-02)
number of electron 325.9999816 magnetization
augmentation part 9.1314955 magnetization
Broyden mixing:
rms(total) = 0.11094E+00 rms(broyden)= 0.11056E+00
rms(prec ) = 0.12622E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9193
2.5281 1.7638 1.7638 0.9352 0.9352 0.9668 0.9668 0.6822 0.4852 0.4852
0.4413 0.4413 0.3060 0.1686
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22708.92483607
-Hartree energ DENC = -37384.22629776
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.21303938
PAW double counting = 34796.88840547 -34127.39901620
entropy T*S EENTRO = -0.04519922
eigenvalues EBANDS = -2610.52453571
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.28689376 eV
energy without entropy = -444.24169454 energy(sigma->0) = -444.27182736
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) : 0.9469989E-03 (-0.2449761E-02)
number of electron 325.9999816 magnetization
augmentation part 9.1435961 magnetization
Broyden mixing:
rms(total) = 0.69510E-01 rms(broyden)= 0.69424E-01
rms(prec ) = 0.79431E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9237
2.5842 1.9722 1.9722 0.9279 0.9279 0.8662 0.8662 0.6232 0.6232 0.6311
0.4762 0.4762 0.4339 0.3057 0.1685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22708.92483607
-Hartree energ DENC = -37384.91064954
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.23433009
PAW double counting = 34831.21798228 -34161.73697346
entropy T*S EENTRO = -0.04501592
eigenvalues EBANDS = -2609.85233049
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.28594677 eV
energy without entropy = -444.24093085 energy(sigma->0) = -444.27094146
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.3297792E-02 (-0.3277189E-03)
number of electron 325.9999817 magnetization
augmentation part 9.1482387 magnetization
Broyden mixing:
rms(total) = 0.72959E-01 rms(broyden)= 0.72872E-01
rms(prec ) = 0.83088E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9214
2.5375 1.9991 1.9991 1.0166 1.0166 0.8119 0.8119 0.8059 0.8059 0.4726
0.4726 0.6320 0.4430 0.4430 0.3058 0.1685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22708.92483607
-Hartree energ DENC = -37384.22473629
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.22791350
PAW double counting = 34824.51335834 -34155.02230011
entropy T*S EENTRO = -0.03817839
eigenvalues EBANDS = -2610.55201189
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.28924456 eV
energy without entropy = -444.25106616 energy(sigma->0) = -444.27651843
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) : 0.3301394E-03 (-0.3649280E-03)
number of electron 325.9999817 magnetization
augmentation part 9.1566553 magnetization
Broyden mixing:
rms(total) = 0.64757E-01 rms(broyden)= 0.64741E-01
rms(prec ) = 0.72982E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9672
2.5718 2.3073 2.3073 1.1503 1.1503 0.8492 0.8492 0.8747 0.4839 0.4839
0.6325 0.6325 0.6201 0.6201 0.4356 0.3058 0.1685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22708.92483607
-Hartree energ DENC = -37383.68364632
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.20729600
PAW double counting = 34803.41381775 -34133.91624257
entropy T*S EENTRO = -0.03807362
eigenvalues EBANDS = -2611.07877594
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.28891442 eV
energy without entropy = -444.25084080 energy(sigma->0) = -444.27622321
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) :-0.1115943E-02 (-0.4209448E-03)
number of electron 325.9999817 magnetization
augmentation part 9.1687528 magnetization
Broyden mixing:
rms(total) = 0.41222E-01 rms(broyden)= 0.41175E-01
rms(prec ) = 0.45381E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0012
2.8816 2.2528 2.2528 1.1424 1.1424 0.9176 0.9176 1.0330 1.0330 0.7255
0.7255 0.4796 0.4796 0.5634 0.5634 0.4367 0.3058 0.1685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22708.92483607
-Hartree energ DENC = -37383.67636716
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.21587775
PAW double counting = 34803.18348832 -34133.68235279
entropy T*S EENTRO = -0.04166193
eigenvalues EBANDS = -2611.09572483
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.29003036 eV
energy without entropy = -444.24836844 energy(sigma->0) = -444.27614305
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) :-0.2749139E-02 (-0.8621637E-03)
number of electron 325.9999816 magnetization
augmentation part 9.1910453 magnetization
Broyden mixing:
rms(total) = 0.31933E-01 rms(broyden)= 0.31280E-01
rms(prec ) = 0.35559E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9886
2.9482 2.1622 2.1622 1.3416 1.1750 1.1750 0.9212 0.9212 0.9244 0.7552
0.7552 0.4797 0.4797 0.5731 0.5731 0.5251 0.4367 0.3058 0.1685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22708.92483607
-Hartree energ DENC = -37383.38504354
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.20864511
PAW double counting = 34781.36339336 -34111.84908433
entropy T*S EENTRO = -0.05301687
eigenvalues EBANDS = -2611.38438351
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.29277950 eV
energy without entropy = -444.23976263 energy(sigma->0) = -444.27510721
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.1439295E-02 (-0.1256391E-03)
number of electron 325.9999816 magnetization
augmentation part 9.1890347 magnetization
Broyden mixing:
rms(total) = 0.20118E-01 rms(broyden)= 0.20116E-01
rms(prec ) = 0.23066E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0511
3.5194 2.4002 2.4002 1.4039 1.4039 1.0196 1.0196 0.8738 0.8738 0.8270
0.8270 0.7232 0.7232 0.4796 0.4796 0.5679 0.5679 0.4367 0.3058 0.1685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22708.92483607
-Hartree energ DENC = -37383.02546622
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.20376337
PAW double counting = 34781.24802562 -34111.73259230
entropy T*S EENTRO = -0.05100197
eigenvalues EBANDS = -2611.74365757
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.29421880 eV
energy without entropy = -444.24321683 energy(sigma->0) = -444.27721814
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.9350023E-03 (-0.3015064E-04)
number of electron 325.9999816 magnetization
augmentation part 9.1888361 magnetization
Broyden mixing:
rms(total) = 0.16644E-01 rms(broyden)= 0.16576E-01
rms(prec ) = 0.19081E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0715
3.6415 2.3730 2.3730 1.5517 1.5517 1.1652 1.1652 0.9092 0.9092 0.9493
0.7955 0.7955 0.4797 0.4797 0.6646 0.6646 0.5606 0.5606 0.4367 0.3058
0.1685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22708.92483607
-Hartree energ DENC = -37382.91713108
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.20973015
PAW double counting = 34790.75060693 -34121.23995997
entropy T*S EENTRO = -0.04811762
eigenvalues EBANDS = -2611.85699250
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.29515380 eV
energy without entropy = -444.24703618 energy(sigma->0) = -444.27911459
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 2200
total energy-change (2. order) :-0.3551327E-03 (-0.3674018E-04)
number of electron 325.9999816 magnetization
augmentation part 9.1836342 magnetization
Broyden mixing:
rms(total) = 0.70428E-02 rms(broyden)= 0.69919E-02
rms(prec ) = 0.77980E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1204
4.7943 2.6208 2.0034 1.4237 1.4237 1.3705 1.0961 1.0961 0.9161 0.9161
0.8794 0.8794 0.8450 0.6981 0.6981 0.4797 0.4797 0.5586 0.5586 0.4367
0.3058 0.1685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22708.92483607
-Hartree energ DENC = -37382.64974235
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.21009359
PAW double counting = 34791.37076454 -34121.86042783
entropy T*S EENTRO = -0.04783983
eigenvalues EBANDS = -2612.12506733
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.29550893 eV
energy without entropy = -444.24766910 energy(sigma->0) = -444.27956232
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1688
total energy-change (2. order) :-0.5694954E-03 (-0.1459028E-04)
number of electron 325.9999816 magnetization
augmentation part 9.1823568 magnetization
Broyden mixing:
rms(total) = 0.35101E-02 rms(broyden)= 0.34422E-02
rms(prec ) = 0.40514E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1520
5.1759 2.6777 2.0718 2.0718 1.4481 1.4481 1.0444 1.0444 0.9112 0.9112
0.8326 0.8326 0.8491 0.8491 0.4797 0.4797 0.6656 0.6656 0.5632 0.5632
0.4367 0.3058 0.1685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22708.92483607
-Hartree energ DENC = -37382.41541185
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.20840463
PAW double counting = 34790.02981644 -34120.51971194
entropy T*S EENTRO = -0.04907140
eigenvalues EBANDS = -2612.35681460
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.29607843 eV
energy without entropy = -444.24700703 energy(sigma->0) = -444.27972129
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1432
total energy-change (2. order) :-0.1967029E-03 (-0.5401761E-05)
number of electron 325.9999816 magnetization
augmentation part 9.1807596 magnetization
Broyden mixing:
rms(total) = 0.19706E-02 rms(broyden)= 0.19446E-02
rms(prec ) = 0.21177E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2058
5.4461 2.7063 2.3527 2.3527 1.6661 1.6661 1.1285 1.1285 0.9136 0.9136
0.9785 0.8522 0.8522 0.7928 0.7928 0.7034 0.7034 0.4797 0.4797 0.5598
0.5598 0.4367 0.3058 0.1685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22708.92483607
-Hartree energ DENC = -37382.27875227
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.20723429
PAW double counting = 34789.44951421 -34119.93941374
entropy T*S EENTRO = -0.04860878
eigenvalues EBANDS = -2612.49295911
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.29627513 eV
energy without entropy = -444.24766635 energy(sigma->0) = -444.28007220
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1488
total energy-change (2. order) :-0.1642770E-03 (-0.3412564E-05)
number of electron 325.9999816 magnetization
augmentation part 9.1811222 magnetization
Broyden mixing:
rms(total) = 0.11491E-02 rms(broyden)= 0.11439E-02
rms(prec ) = 0.12486E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2526
6.5954 2.8971 2.1328 2.1328 1.8535 1.8535 1.0934 1.0934 0.9165 0.9165
1.1035 0.9730 0.9730 0.8463 0.8463 0.4797 0.4797 0.6844 0.6844 0.7289
0.5605 0.5605 0.4367 0.3058 0.1685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22708.92483607
-Hartree energ DENC = -37382.16330337
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.20575264
PAW double counting = 34788.25914950 -34118.74929484
entropy T*S EENTRO = -0.04870098
eigenvalues EBANDS = -2612.60675265
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.29643941 eV
energy without entropy = -444.24773843 energy(sigma->0) = -444.28020575
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1248
total energy-change (2. order) :-0.5909733E-04 (-0.1875558E-05)
number of electron 325.9999816 magnetization
augmentation part 9.1814732 magnetization
Broyden mixing:
rms(total) = 0.22644E-02 rms(broyden)= 0.22526E-02
rms(prec ) = 0.24483E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2575
6.6816 2.8077 2.3429 2.3429 1.8773 1.8773 1.1413 1.1413 1.0858 1.0858
0.9190 0.9190 0.8442 0.8442 0.8973 0.7517 0.7517 0.6972 0.6972 0.4797
0.4797 0.5597 0.5597 0.4367 0.3058 0.1685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22708.92483607
-Hartree energ DENC = -37382.16599274
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.20657202
PAW double counting = 34788.93519473 -34119.42610205
entropy T*S EENTRO = -0.04911455
eigenvalues EBANDS = -2612.60376619
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.29649850 eV
energy without entropy = -444.24738395 energy(sigma->0) = -444.28012699
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 952
total energy-change (2. order) :-0.1655405E-04 (-0.8885380E-06)
number of electron 325.9999816 magnetization
augmentation part 9.1807904 magnetization
Broyden mixing:
rms(total) = 0.95448E-03 rms(broyden)= 0.94942E-03
rms(prec ) = 0.10108E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2690
7.0770 3.0450 2.4674 2.0012 2.0012 1.4626 1.4626 1.0812 1.0812 0.9172
0.9172 1.1291 0.9575 0.9575 0.8597 0.8597 0.4797 0.4797 0.8081 0.8081
0.6892 0.6892 0.3058 0.4367 0.5602 0.5602 0.1685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22708.92483607
-Hartree energ DENC = -37382.14599114
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.20708430
PAW double counting = 34789.68804566 -34120.17913255
entropy T*S EENTRO = -0.04889738
eigenvalues EBANDS = -2612.62433425
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.29651506 eV
energy without entropy = -444.24761768 energy(sigma->0) = -444.28021593
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 1016
total energy-change (2. order) :-0.1652070E-04 (-0.5550442E-06)
number of electron 325.9999816 magnetization
augmentation part 9.1805501 magnetization
Broyden mixing:
rms(total) = 0.81807E-03 rms(broyden)= 0.80561E-03
rms(prec ) = 0.92502E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2703
7.1692 3.1524 2.6372 1.8048 1.8048 1.5876 1.5876 1.1197 1.1197 1.1193
1.1193 0.9165 0.9165 1.0251 0.8705 0.8705 0.4797 0.4797 0.8093 0.8093
0.7583 0.6898 0.6898 0.3058 0.4367 0.5602 0.5602 0.1685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22708.92483607
-Hartree energ DENC = -37382.14101933
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.20749886
PAW double counting = 34790.49761243 -34120.98928394
entropy T*S EENTRO = -0.04864216
eigenvalues EBANDS = -2612.62940772
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.29653158 eV
energy without entropy = -444.24788941 energy(sigma->0) = -444.28031752
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 944
total energy-change (2. order) :-0.1046002E-04 (-0.1289863E-06)
number of electron 325.9999816 magnetization
augmentation part 9.1806725 magnetization
Broyden mixing:
rms(total) = 0.43453E-03 rms(broyden)= 0.43425E-03
rms(prec ) = 0.51479E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3016
7.3835 2.9634 2.9634 2.1088 2.1088 1.7247 1.3023 1.3023 1.1413 1.1413
1.1849 1.1849 0.9162 0.9162 0.8951 0.8951 0.8781 0.8781 0.7446 0.7446
0.6895 0.6895 0.4797 0.4797 0.5601 0.5601 0.4367 0.3058 0.1685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22708.92483607
-Hartree energ DENC = -37382.12897109
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.20742163
PAW double counting = 34790.44227510 -34120.93391209
entropy T*S EENTRO = -0.04869507
eigenvalues EBANDS = -2612.64137079
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.29654204 eV
energy without entropy = -444.24784696 energy(sigma->0) = -444.28031035
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 944
total energy-change (2. order) :-0.1028094E-04 (-0.8381366E-07)
number of electron 325.9999816 magnetization
augmentation part 9.1807029 magnetization
Broyden mixing:
rms(total) = 0.44972E-03 rms(broyden)= 0.44931E-03
rms(prec ) = 0.51036E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3285
7.5367 3.6793 2.7235 2.2442 2.0965 2.0965 1.3687 1.3687 1.1337 1.1337
1.1628 1.1628 0.9161 0.9161 0.9058 0.9058 0.4797 0.4797 0.8526 0.8526
0.8293 0.8293 0.7685 0.6897 0.6897 0.5601 0.5601 0.4367 0.3058 0.1685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22708.92483607
-Hartree energ DENC = -37382.11896304
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.20736490
PAW double counting = 34790.50255912 -34120.99414577
entropy T*S EENTRO = -0.04867385
eigenvalues EBANDS = -2612.65140395
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.29655232 eV
energy without entropy = -444.24787847 energy(sigma->0) = -444.28032770
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 952
total energy-change (2. order) :-0.5119753E-05 (-0.5929087E-07)
number of electron 325.9999816 magnetization
augmentation part 9.1807029 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22708.92483607
-Hartree energ DENC = -37382.11193650
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.20716205
PAW double counting = 34790.25441297 -34120.74591463
entropy T*S EENTRO = -0.04873890
eigenvalues EBANDS = -2612.65825270
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.29655744 eV
energy without entropy = -444.24781854 energy(sigma->0) = -444.28031114
--------------------------------------------------------------------------------------------------------
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 -89.9160 2 -89.9428 3 -89.9138 4 -89.9148 5 -90.0530
6 -90.0613 7 -89.7808 8 -90.2492 9 -89.7767 10 -90.2429
11 -90.4636 12 -89.8806 13 -89.9169 14 -89.8906 15 -89.9656
16 -90.0510 17 -90.0272 18 -89.8969 19 -90.2411 20 -89.9085
21 -90.2509 22 -89.9105 23 -89.9552 24 -89.9134 25 -89.9135
26 -90.1355 27 -90.0589 28 -89.7537 29 -90.2534 30 -89.7751
31 -90.2411 32 -89.8873 33 -89.9162 34 -89.8885 35 -89.9616
36 -89.9930 37 -90.1350 38 -89.9144 39 -90.2381 40 -89.9278
41 -90.2500 42 -90.4695 43 -76.6171 44 -76.8429 45 -77.0220
46 -77.0246 47 -76.7739 48 -76.5364 49 -77.0227 50 -77.0239
51 -76.5284 52 -76.8096 53 -77.0159 54 -77.0215 55 -76.8227
56 -76.6301 57 -77.0249 58 -77.0190 59 -40.0352 60 -40.3248
61 -40.3575 62 -39.9874 63 -40.3905 64 -40.3554 65 -40.3280
66 -40.2960 67 -39.9676 68 -40.3323 69 -40.3544 70 -39.9759
71 -40.3559 72 -40.3239 73 -37.3476 74 -68.5898 75 -80.7752
76 -80.4287 77 -80.4949 78 -80.9122 79 -77.5846 80 -77.9005
E-fermi : -0.9609 XC(G=0): -5.5467 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.1942 2.00000
2 -25.1051 2.00000
3 -24.5213 2.00000
4 -24.5077 2.00000
5 -21.8170 2.00000
6 -21.7629 2.00000
7 -21.7196 2.00000
8 -21.6306 2.00000
9 -21.2323 2.00000
10 -21.2317 2.00000
11 -21.2283 2.00000
12 -21.2260 2.00000
13 -21.0572 2.00000
14 -21.0258 2.00000
15 -20.8523 2.00000
16 -20.7926 2.00000
17 -20.7657 2.00000
18 -20.7314 2.00000
19 -20.6833 2.00000
20 -20.6004 2.00000
21 -20.5965 2.00000
22 -20.4713 2.00000
23 -15.5085 2.00000
24 -12.4176 2.00000
25 -11.7355 2.00000
26 -11.4192 2.00000
27 -11.3430 2.00000
28 -10.9865 2.00000
29 -10.9767 2.00000
30 -10.7899 2.00000
31 -10.6603 2.00000
32 -10.4832 2.00000
33 -10.4585 2.00000
34 -10.3544 2.00000
35 -10.3481 2.00000
36 -10.2433 2.00000
37 -10.2113 2.00000
38 -10.1226 2.00000
39 -10.1095 2.00000
40 -10.0853 2.00000
41 -9.7610 2.00000
42 -9.7050 2.00000
43 -9.6898 2.00000
44 -9.6666 2.00000
45 -9.5408 2.00000
46 -9.3669 2.00000
47 -9.3245 2.00000
48 -9.2139 2.00000
49 -9.1243 2.00000
50 -8.9159 2.00000
51 -8.8897 2.00000
52 -8.7543 2.00000
53 -8.7163 2.00000
54 -8.5154 2.00000
55 -8.3696 2.00000
56 -8.1665 2.00000
57 -8.0743 2.00000
58 -7.9940 2.00000
59 -7.8578 2.00000
60 -7.8439 2.00000
61 -7.7297 2.00000
62 -7.6889 2.00000
63 -7.6221 2.00000
64 -7.5230 2.00000
65 -7.1851 2.00000
66 -7.0989 2.00000
67 -7.0510 2.00000
68 -6.9922 2.00000
69 -6.9710 2.00000
70 -6.9230 2.00000
71 -6.9018 2.00000
72 -6.8863 2.00000
73 -6.8211 2.00000
74 -6.7433 2.00000
75 -6.6947 2.00000
76 -6.5864 2.00000
77 -6.4494 2.00000
78 -6.3514 2.00000
79 -6.2960 2.00000
80 -6.1370 2.00000
81 -5.9623 2.00000
82 -5.8932 2.00000
83 -5.8116 2.00000
84 -5.7691 2.00000
85 -5.7530 2.00000
86 -5.7459 2.00000
87 -5.6609 2.00000
88 -5.6354 2.00000
89 -5.6002 2.00000
90 -5.5230 2.00000
91 -5.3867 2.00000
92 -5.3676 2.00000
93 -5.2054 2.00000
94 -5.1706 2.00000
95 -5.1006 2.00000
96 -5.0492 2.00000
97 -5.0458 2.00000
98 -5.0195 2.00000
99 -4.9398 2.00000
100 -4.8969 2.00000
101 -4.8232 2.00000
102 -4.7916 2.00000
103 -4.7529 2.00000
104 -4.7381 2.00000
105 -4.7105 2.00000
106 -4.6846 2.00000
107 -4.6836 2.00000
108 -4.6014 2.00000
109 -4.5756 2.00000
110 -4.5345 2.00000
111 -4.5180 2.00000
112 -4.4729 2.00000
113 -4.4521 2.00000
114 -4.4376 2.00000
115 -4.4134 2.00000
116 -4.2650 2.00000
117 -4.2330 2.00000
118 -4.1689 2.00000
119 -4.1647 2.00000
120 -4.1152 2.00000
121 -4.0991 2.00000
122 -4.0328 2.00000
123 -3.8074 2.00000
124 -3.7935 2.00000
125 -3.7695 2.00000
126 -3.7540 2.00000
127 -3.6549 2.00000
128 -3.5873 2.00000
129 -3.5605 2.00000
130 -3.5382 2.00000
131 -3.5005 2.00000
132 -3.4968 2.00000
133 -3.3316 2.00000
134 -3.2470 2.00000
135 -3.2085 2.00000
136 -2.7070 2.00000
137 -2.6783 2.00000
138 -2.6124 2.00000
139 -2.5146 2.00000
140 -2.3870 2.00000
141 -2.3856 2.00000
142 -2.3751 2.00000
143 -2.3516 2.00000
144 -2.3022 2.00000
145 -2.2971 2.00000
146 -2.2859 2.00000
147 -2.2630 2.00000
148 -2.2423 2.00000
149 -2.2230 2.00000
150 -2.1646 2.00000
151 -2.0407 2.00000
152 -2.0202 2.00000
153 -2.0022 2.00000
154 -1.8996 2.00000
155 -1.8626 2.00000
156 -1.8088 2.00000
157 -1.7005 2.00000
158 -1.5580 2.00020
159 -1.5022 2.00088
160 -1.2623 2.05468
161 -1.0975 1.90761
162 -1.0327 1.56656
163 -0.9304 0.74508
164 -0.7095 -0.07061
165 0.2511 -0.00000
166 0.5676 -0.00000
167 0.5754 -0.00000
168 0.6451 -0.00000
169 0.6460 -0.00000
170 0.6536 -0.00000
171 0.8264 -0.00000
172 0.8519 -0.00000
173 0.8942 -0.00000
174 0.9331 -0.00000
175 0.9978 -0.00000
176 1.1433 -0.00000
177 1.1607 -0.00000
178 1.3102 -0.00000
179 1.4964 -0.00000
180 1.5219 -0.00000
181 1.6357 -0.00000
182 1.6413 -0.00000
183 2.0062 -0.00000
184 2.0172 -0.00000
185 2.0825 -0.00000
186 2.1574 -0.00000
187 2.1860 -0.00000
188 2.2171 -0.00000
189 2.3408 -0.00000
190 2.3834 -0.00000
191 2.4029 -0.00000
192 2.4309 -0.00000
193 2.4578 -0.00000
194 2.4931 -0.00000
195 2.5012 -0.00000
196 2.7456 -0.00000
197 2.7505 -0.00000
198 2.8135 -0.00000
199 2.9178 -0.00000
200 3.0883 -0.00000
201 3.1117 -0.00000
202 3.1230 -0.00000
203 3.1277 -0.00000
204 3.1424 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.1923 2.00000
2 -25.1057 2.00000
3 -24.5210 2.00000
4 -24.5070 2.00000
5 -21.8163 2.00000
6 -21.6058 2.00000
7 -21.6040 2.00000
8 -21.5728 2.00000
9 -21.5709 2.00000
10 -21.4680 2.00000
11 -21.4453 2.00000
12 -20.9130 2.00000
13 -20.9113 2.00000
14 -20.8731 2.00000
15 -20.8705 2.00000
16 -20.8449 2.00000
17 -20.7783 2.00000
18 -20.6877 2.00000
19 -20.6410 2.00000
20 -20.6405 2.00000
21 -20.5979 2.00000
22 -20.5757 2.00000
23 -15.5078 2.00000
24 -11.8902 2.00000
25 -11.8825 2.00000
26 -11.2597 2.00000
27 -11.2451 2.00000
28 -11.0311 2.00000
29 -10.9945 2.00000
30 -10.8828 2.00000
31 -10.8736 2.00000
32 -10.7786 2.00000
33 -10.6746 2.00000
34 -10.5867 2.00000
35 -10.5630 2.00000
36 -10.3937 2.00000
37 -10.3529 2.00000
38 -10.3440 2.00000
39 -10.2925 2.00000
40 -9.7701 2.00000
41 -9.7530 2.00000
42 -9.7263 2.00000
43 -9.6263 2.00000
44 -9.6076 2.00000
45 -9.4659 2.00000
46 -9.4471 2.00000
47 -9.4455 2.00000
48 -9.3821 2.00000
49 -9.3386 2.00000
50 -8.7302 2.00000
51 -8.7184 2.00000
52 -8.6892 2.00000
53 -8.5129 2.00000
54 -8.5065 2.00000
55 -8.4179 2.00000
56 -8.3174 2.00000
57 -8.0964 2.00000
58 -7.9447 2.00000
59 -7.8097 2.00000
60 -7.5985 2.00000
61 -7.5888 2.00000
62 -7.5253 2.00000
63 -7.4978 2.00000
64 -7.3858 2.00000
65 -7.2872 2.00000
66 -7.0781 2.00000
67 -6.9294 2.00000
68 -6.8878 2.00000
69 -6.8554 2.00000
70 -6.7923 2.00000
71 -6.7192 2.00000
72 -6.6753 2.00000
73 -6.5545 2.00000
74 -6.4194 2.00000
75 -6.1904 2.00000
76 -6.0798 2.00000
77 -6.0506 2.00000
78 -6.0195 2.00000
79 -5.9794 2.00000
80 -5.9150 2.00000
81 -5.8739 2.00000
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FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
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Alpha Z 144.55666 144.55666 144.55666
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Hartree 33141.46282-27927.10070 32167.75331 59.87708 -35.19384 -51.89485
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Total -4.1712462 -20.5038215 -19.3907714 -1.3420864 1.4968695 -1.3878272
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VOLUME and BASIS-vectors are now :
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0.125E+02 -.247E+02 -.430E+02 -.126E+02 0.256E+02 0.452E+02 0.103E+00 -.809E+00 -.218E+01 0.196E-04 0.527E-03 -.307E-03
-.111E-01 0.263E+02 0.138E+01 0.160E+00 -.255E+02 -.181E+01 -.155E+00 -.835E+00 0.413E+00 0.404E-05 0.321E-04 -.147E-04
-.291E+01 0.212E+03 0.508E+02 0.292E+01 -.211E+03 -.523E+02 -.390E-02 -.131E+01 0.145E+01 0.289E-05 -.228E-03 0.268E-04
0.189E+01 0.239E+02 -.228E+01 -.199E+01 -.232E+02 0.266E+01 0.954E-01 -.762E+00 -.388E+00 -.733E-06 0.109E-04 -.539E-04
-.284E+01 0.210E+03 -.522E+02 0.286E+01 -.209E+03 0.538E+02 -.149E-01 -.106E+01 -.155E+01 0.841E-05 -.152E-03 0.149E-03
-.119E+00 0.142E+03 0.259E+01 0.109E+00 -.143E+03 -.311E+01 0.935E-02 0.531E+00 0.511E+00 0.163E-05 -.370E-03 -.345E-04
0.158E-01 0.841E+02 -.213E+01 -.173E-01 -.844E+02 0.183E+01 0.926E-02 0.237E+00 0.277E+00 -.242E-05 -.220E-03 0.455E-04
-.327E+00 0.142E+03 -.232E+01 0.290E+00 -.143E+03 0.284E+01 0.370E-01 0.555E+00 -.504E+00 -.126E-06 -.355E-03 0.399E-05
-.239E+00 0.886E+02 -.821E+00 0.286E+00 -.882E+02 0.755E+00 -.403E-01 -.428E+00 0.702E-01 0.587E-07 -.252E-03 -.205E-05
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0.537E+00 0.320E+02 0.295E+00 -.597E+00 -.310E+02 -.122E+01 0.742E-01 -.962E+00 0.954E+00 0.381E-06 -.120E-03 -.107E-04
-.279E+01 0.210E+03 0.517E+02 0.280E+01 -.209E+03 -.532E+02 -.686E-02 -.105E+01 0.151E+01 0.758E-05 -.713E-04 -.118E-03
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0.346E+00 0.888E+02 0.120E+01 -.332E+00 -.883E+02 -.109E+01 -.169E-01 -.443E+00 -.118E+00 0.221E-06 -.294E-03 0.188E-05
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0.114E+02 -.336E+02 0.344E+02 -.117E+02 0.326E+02 -.359E+02 0.252E+00 0.101E+01 0.157E+01 -.452E-05 0.327E-03 -.444E-04
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0.914E+00 0.304E+02 0.410E+00 -.908E+00 -.296E+02 -.795E+00 0.133E-02 -.748E+00 0.391E+00 -.742E-05 0.285E-04 -.846E-05
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-.214E+01 0.285E+02 -.177E+00 0.208E+01 -.279E+02 0.510E+00 0.761E-01 -.637E+00 -.324E+00 0.202E-05 0.213E-05 -.573E-04
-.284E+01 0.211E+03 -.522E+02 0.284E+01 -.209E+03 0.537E+02 -.352E-02 -.107E+01 -.151E+01 0.283E-05 -.154E-03 0.151E-03
0.153E+02 -.350E+03 -.249E+02 -.175E+02 0.350E+03 0.233E+02 0.224E+01 -.369E+00 0.139E+01 -.415E-03 0.126E-02 -.973E-03
-.181E+02 -.189E+03 0.136E+02 0.206E+02 0.185E+03 0.511E+01 -.246E+01 0.455E+01 -.188E+02 0.142E-03 0.183E-02 0.487E-03
0.946E+00 -.445E+03 -.337E+01 0.212E+02 0.467E+03 0.982E+01 -.222E+02 -.216E+02 -.643E+01 0.601E-04 0.882E-03 0.272E-03
0.260E+02 0.622E+03 0.502E+02 -.496E+02 -.643E+03 -.564E+02 0.237E+02 0.209E+02 0.623E+01 0.909E-04 0.165E-03 -.120E-04
0.262E+02 0.624E+03 -.501E+02 -.501E+02 -.645E+03 0.566E+02 0.239E+02 0.210E+02 -.647E+01 0.623E-04 -.256E-03 -.273E-03
-.336E+01 -.430E+03 0.116E+02 0.263E+02 0.450E+03 -.180E+02 -.230E+02 -.206E+02 0.637E+01 0.714E-04 0.861E-03 0.104E-03
-.241E+02 -.352E+03 -.815E+02 0.582E+02 0.357E+03 0.740E+02 -.342E+02 -.590E+01 0.753E+01 0.181E-03 0.146E-02 -.698E-03
0.263E+02 0.624E+03 0.504E+02 -.502E+02 -.645E+03 -.568E+02 0.239E+02 0.209E+02 0.638E+01 0.637E-04 -.418E-03 0.210E-04
0.259E+02 0.619E+03 -.503E+02 -.496E+02 -.640E+03 0.562E+02 0.237E+02 0.206E+02 -.591E+01 0.830E-04 0.341E-04 0.260E-03
0.384E+02 -.307E+03 0.449E+02 -.647E+02 0.307E+03 -.223E+02 0.263E+02 0.549E+00 -.226E+02 -.167E-03 0.153E-02 0.302E-03
-.478E+02 -.440E+03 -.210E+02 0.700E+02 0.461E+03 0.269E+02 -.222E+02 -.213E+02 -.585E+01 0.218E-04 0.102E-02 0.280E-03
0.259E+02 0.621E+03 0.502E+02 -.495E+02 -.642E+03 -.564E+02 0.237E+02 0.209E+02 0.617E+01 0.634E-04 0.174E-03 -.873E-05
0.262E+02 0.623E+03 -.500E+02 -.501E+02 -.644E+03 0.565E+02 0.239E+02 0.210E+02 -.644E+01 0.480E-04 -.272E-03 -.273E-03
-.449E+02 -.449E+03 0.714E+01 0.673E+02 0.469E+03 -.133E+02 -.223E+02 -.208E+02 0.616E+01 -.391E-04 0.806E-03 0.977E-04
-.334E+00 -.203E+03 -.153E+02 -.877E+00 0.199E+03 -.166E+01 0.116E+01 0.383E+01 0.170E+02 -.133E-03 0.174E-02 -.816E-03
0.262E+02 0.624E+03 0.506E+02 -.500E+02 -.645E+03 -.570E+02 0.239E+02 0.209E+02 0.637E+01 0.459E-04 -.401E-03 0.265E-04
0.261E+02 0.620E+03 -.504E+02 -.497E+02 -.640E+03 0.564E+02 0.237E+02 0.207E+02 -.597E+01 0.631E-04 0.267E-04 0.257E-03
0.400E+02 -.853E+02 0.314E+02 -.452E+02 0.862E+02 -.359E+02 0.510E+01 -.905E+00 0.449E+01 -.463E-05 0.127E-03 0.400E-04
-.412E+02 0.109E+03 -.307E+02 0.465E+02 -.110E+03 0.354E+02 -.528E+01 0.840E+00 -.466E+01 0.357E-04 0.143E-04 0.428E-04
-.417E+02 0.110E+03 0.311E+02 0.470E+02 -.111E+03 -.358E+02 -.531E+01 0.883E+00 0.470E+01 0.420E-04 -.630E-04 -.625E-04
0.421E+02 -.862E+02 -.284E+02 -.472E+02 0.873E+02 0.329E+02 0.515E+01 -.114E+01 -.443E+01 -.147E-04 0.134E-03 0.513E-04
0.493E+02 -.115E+03 -.733E+01 -.555E+02 0.120E+03 0.567E+01 0.609E+01 -.527E+01 0.167E+01 0.607E-04 0.198E-03 -.981E-04
-.416E+02 0.110E+03 -.310E+02 0.469E+02 -.111E+03 0.357E+02 -.530E+01 0.876E+00 -.470E+01 0.392E-04 -.690E-04 0.121E-04
-.412E+02 0.109E+03 0.304E+02 0.465E+02 -.110E+03 -.350E+02 -.528E+01 0.875E+00 0.465E+01 0.393E-04 0.484E-05 0.766E-05
-.330E+02 -.119E+03 0.256E+02 0.382E+02 0.126E+03 -.261E+02 -.524E+01 -.607E+01 0.439E+00 0.289E-04 0.307E-03 0.496E-04
0.376E+02 -.826E+02 0.296E+02 -.428E+02 0.836E+02 -.340E+02 0.516E+01 -.968E+00 0.437E+01 -.870E-05 0.150E-03 0.305E-04
-.413E+02 0.110E+03 -.308E+02 0.465E+02 -.110E+03 0.355E+02 -.528E+01 0.858E+00 -.467E+01 0.436E-04 0.916E-05 0.478E-04
-.416E+02 0.110E+03 0.311E+02 0.469E+02 -.111E+03 -.358E+02 -.530E+01 0.877E+00 0.470E+01 0.351E-04 -.634E-04 -.599E-04
0.347E+02 -.857E+02 -.328E+02 -.398E+02 0.867E+02 0.372E+02 0.504E+01 -.103E+01 -.442E+01 -.444E-04 0.139E-03 0.601E-04
-.417E+02 0.110E+03 -.310E+02 0.470E+02 -.111E+03 0.357E+02 -.530E+01 0.874E+00 -.470E+01 0.385E-04 -.725E-04 0.106E-04
-.412E+02 0.109E+03 0.305E+02 0.465E+02 -.110E+03 -.351E+02 -.527E+01 0.855E+00 0.465E+01 0.371E-04 0.426E-05 0.385E-05
0.603E+01 -.562E+02 -.240E+01 -.513E+01 0.512E+02 0.882E+00 -.106E+01 0.606E+01 0.168E+01 0.181E-03 0.247E-04 -.242E-03
0.187E+02 -.484E+03 -.300E+02 -.216E+02 0.495E+03 0.326E+02 0.318E+01 -.113E+02 -.280E+01 0.444E-03 0.221E-02 -.700E-03
-.214E+03 -.754E+03 -.726E+02 0.257E+03 0.768E+03 0.658E+02 -.427E+02 -.142E+02 0.684E+01 -.415E-03 0.176E-02 -.118E-02
-.373E+01 -.758E+03 0.348E+03 0.103E+02 0.777E+03 -.393E+03 -.643E+01 -.191E+02 0.450E+02 0.655E-03 0.159E-02 0.145E-02
0.494E+02 -.780E+03 -.332E+03 -.602E+02 0.797E+03 0.376E+03 0.107E+02 -.167E+02 -.439E+02 -.174E-03 0.135E-02 -.127E-02
0.197E+03 -.743E+03 0.380E+02 -.237E+03 0.755E+03 -.296E+02 0.399E+02 -.117E+02 -.832E+01 0.223E-03 0.175E-02 0.366E-03
0.881E+02 -.850E+03 -.124E+03 -.943E+02 0.893E+03 0.133E+03 0.590E+01 -.436E+02 -.926E+01 0.822E-03 -.978E-03 -.119E-02
-.163E+03 -.820E+03 0.216E+03 0.166E+03 0.826E+03 -.219E+03 -.285E+01 -.656E+01 0.335E+01 -.719E-03 0.592E-04 0.157E-02
-----------------------------------------------------------------------------------------------
-.760E+02 0.511E+02 0.224E+02 0.000E+00 -.125E-11 -.199E-12 0.760E+02 -.511E+02 -.224E+02 0.218E-02 0.179E-01 -.148E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50107 7.77693 0.68288 0.000133 0.015676 -0.002092
6.50438 9.75491 4.82032 -0.008338 0.007556 -0.002848
0.75355 7.77534 2.09220 0.000896 0.003646 0.005217
0.75556 9.70476 3.44546 -0.009015 0.012742 0.007339
6.55883 13.70490 4.73270 0.003136 0.015539 0.026377
0.79282 13.61175 3.33029 -0.001634 -0.010382 -0.021348
6.51233 11.61903 0.69819 -0.010131 -0.016822 0.018119
6.47578 5.80700 4.79234 0.002128 -0.001503 -0.002320
0.76268 11.61139 2.09245 -0.014097 -0.023910 -0.030952
0.72731 5.78804 3.40187 0.005680 -0.000488 0.005929
2.58415 16.66912 5.66381 0.101464 0.055908 -0.089326
6.50421 7.79189 6.11766 0.002731 0.004102 0.002960
6.50703 9.71599 10.17614 0.002610 0.021508 -0.005841
0.75756 7.80525 7.51909 0.001553 -0.001131 -0.001479
0.76224 9.78707 8.80228 -0.007018 -0.016224 0.005651
6.51504 13.61905 10.28051 0.005317 -0.014106 0.037756
0.77665 13.71601 8.92667 -0.014525 0.101091 -0.029439
6.51424 11.75212 6.09859 -0.006557 -0.000565 -0.018214
6.47538 5.78610 10.21654 0.003894 -0.001098 -0.007433
0.76030 11.78553 7.51448 -0.010173 -0.031855 -0.002402
0.72886 5.80847 8.83046 0.002543 0.008487 -0.005237
2.66905 7.77616 0.68280 -0.000805 -0.003557 -0.001366
2.67200 9.76117 4.81974 0.007665 -0.032865 -0.028168
4.58472 7.77577 2.09143 -0.000346 0.015378 0.010769
4.58921 9.70566 3.44516 0.006404 0.028022 0.004640
2.71337 13.67427 4.70314 -0.005222 0.041399 0.035282
4.64484 13.63241 3.34124 0.002009 -0.004670 0.014556
2.68388 11.60398 0.71876 0.013617 -0.015185 0.030580
2.64400 5.80320 4.79062 0.001014 0.007614 -0.001769
4.60514 11.62090 2.10126 0.021885 -0.006948 -0.012954
4.56012 5.78985 3.40227 0.001599 -0.000841 0.002449
2.67104 7.79269 6.11357 -0.000752 -0.004996 0.003640
2.67666 9.71514 10.18036 -0.003103 0.002806 -0.005163
4.58635 7.79853 7.51630 0.000247 -0.003599 -0.006655
4.59009 9.77341 8.80209 0.009001 -0.009287 0.007755
2.67584 13.59200 10.31297 0.028580 0.020601 0.019946
4.57468 13.67383 8.92572 0.033143 0.124799 -0.063014
2.67424 11.75267 6.10118 0.007291 -0.026370 0.005417
2.64406 5.78534 10.21735 -0.000990 -0.003354 -0.004262
4.59312 11.76119 7.50422 0.013937 -0.015877 0.009242
4.55959 5.80552 8.82964 -0.001336 0.003357 0.000221
4.62054 16.71850 8.01651 -0.000285 -0.015425 -0.228827
2.70710 15.02236 5.64187 0.037722 0.089412 -0.106884
0.85341 14.93293 2.29393 -0.005396 -0.004073 0.012852
2.55956 4.50582 5.86506 0.000456 0.008391 0.001856
0.64131 4.48002 2.34027 0.001582 0.001090 -0.000269
2.77811 14.90936 0.51011 0.010333 0.004032 0.004370
0.97221 15.16479 8.15430 -0.041540 -0.100779 0.054828
2.55810 4.48081 0.44549 0.001146 -0.003022 0.000809
0.64388 4.52179 7.74333 0.001334 0.002409 0.000625
6.54536 15.03747 5.70637 0.005126 -0.006686 0.006432
4.70778 14.93767 2.28938 0.006304 0.006396 0.018768
6.38977 4.51091 5.86801 0.002955 -0.002505 0.000177
4.47516 4.48291 2.33965 0.001634 -0.004646 0.000646
6.60252 14.93289 0.48629 0.013272 0.029034 -0.012589
4.56103 15.06973 8.05651 -0.050805 0.068694 0.017504
6.39036 4.48168 0.44478 0.000646 -0.000620 -0.000642
4.47472 4.51666 7.74549 0.001695 -0.001253 -0.000688
0.08893 15.03005 1.64037 -0.012138 0.013009 -0.004229
7.15064 4.42417 6.51922 0.001381 -0.003236 -0.000555
1.40016 4.38819 1.68914 0.001488 -0.002957 0.001088
2.01034 15.03984 1.15195 -0.010876 0.003672 0.007090
0.22654 15.76730 7.96666 -0.066108 0.034402 0.014461
7.14899 4.39067 1.09648 0.000640 -0.003923 -0.000725
1.40571 4.42989 7.09386 0.000847 -0.000920 0.002861
7.20439 15.76160 5.62842 -0.046025 0.002889 -0.043087
3.93174 15.04348 1.64980 -0.003874 0.005867 0.002132
3.31968 4.41688 6.51657 0.001690 0.002326 -0.001929
5.23354 4.39182 1.68785 0.001423 -0.004792 0.000336
5.83749 15.04894 1.13846 -0.003459 -0.006121 -0.007652
3.31688 4.39018 1.09686 0.001973 -0.003674 -0.000052
5.23602 4.42763 7.09496 0.002595 -0.002380 0.001072
3.34093 18.89839 7.09535 -0.151684 1.050911 0.156786
3.58377 17.35164 6.83418 0.319168 0.027024 -0.227517
6.16478 17.08552 7.80797 0.139744 0.010958 -0.023065
2.76722 17.20137 4.18033 0.088377 -0.109355 -0.130677
4.27163 17.22434 9.48981 -0.067688 0.011318 -0.080582
1.01232 16.92967 5.94728 -0.066580 0.052316 0.059204
3.18173 19.84829 7.34150 -0.292605 -0.296649 0.365685
4.54381 18.86604 5.55567 -0.008905 -1.095731 0.228828
-----------------------------------------------------------------------------------
total drift: 0.012420 0.029525 0.006411
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.2965574386 eV
energy without entropy= -444.2478185363 energy(sigma->0) = -444.28031114
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.725 0.924 0.057 1.705
2 0.723 0.925 0.061 1.709
3 0.725 0.925 0.057 1.706
4 0.723 0.931 0.062 1.717
5 0.705 0.922 0.166 1.793
6 0.711 0.925 0.153 1.789
7 0.726 0.936 0.059 1.721
8 0.706 0.915 0.149 1.770
9 0.726 0.939 0.059 1.724
10 0.706 0.916 0.149 1.771
11 0.626 0.948 0.479 2.052
12 0.725 0.926 0.057 1.708
13 0.723 0.930 0.062 1.715
14 0.725 0.923 0.057 1.705
15 0.724 0.921 0.060 1.704
16 0.711 0.923 0.152 1.787
17 0.706 0.923 0.165 1.793
18 0.726 0.918 0.055 1.700
19 0.706 0.917 0.149 1.772
20 0.727 0.915 0.055 1.697
21 0.706 0.915 0.149 1.769
22 0.725 0.925 0.057 1.706
23 0.723 0.925 0.061 1.709
24 0.725 0.924 0.057 1.706
25 0.723 0.930 0.062 1.716
26 0.705 0.919 0.171 1.794
27 0.711 0.920 0.153 1.784
28 0.726 0.941 0.060 1.727
29 0.706 0.914 0.148 1.769
30 0.726 0.936 0.058 1.720
31 0.706 0.916 0.149 1.772
32 0.725 0.925 0.057 1.707
33 0.723 0.931 0.062 1.716
34 0.725 0.925 0.057 1.707
35 0.723 0.923 0.060 1.707
36 0.711 0.930 0.154 1.794
37 0.704 0.917 0.169 1.791
38 0.725 0.921 0.056 1.702
39 0.706 0.917 0.149 1.772
40 0.725 0.918 0.055 1.698
41 0.706 0.915 0.149 1.770
42 0.624 0.946 0.480 2.051
43 1.238 2.966 0.005 4.209
44 1.247 2.935 0.009 4.192
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.247 2.937 0.009 4.193
48 1.245 2.941 0.010 4.197
49 1.247 2.932 0.009 4.188
50 1.247 2.933 0.009 4.189
51 1.244 2.944 0.010 4.197
52 1.247 2.937 0.009 4.193
53 1.247 2.933 0.009 4.189
54 1.247 2.932 0.009 4.188
55 1.247 2.936 0.009 4.192
56 1.237 2.966 0.005 4.208
57 1.247 2.932 0.009 4.188
58 1.247 2.933 0.009 4.189
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 0.147 0.006 0.000 0.153
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.144 0.006 0.000 0.151
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 0.128 0.007 0.000 0.135
74 0.997 2.092 0.006 3.096
75 1.473 3.754 0.005 5.232
76 1.475 3.750 0.006 5.231
77 1.475 3.748 0.006 5.228
78 1.472 3.756 0.005 5.233
79 1.472 3.734 0.006 5.212
80 1.496 3.570 0.001 5.066
--------------------------------------------------
tot 61.82 110.35 5.01 177.18
total amount of memory used by VASP MPI-rank0 810222. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9207. 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): 796.496
User time (sec): 794.444
System time (sec): 2.052
Elapsed time (sec): 796.561
Maximum memory used (kb): 1606824.
Average memory used (kb): N/A
Minor page faults: 193520
Major page faults: 0
Voluntary context switches: 8581