iterations/neb0_image05_iter14_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 11:09:05
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.849 0.307 0.063- 13 2.36 24 2.38 3 2.38 19 2.38
2 0.849 0.385 0.445- 12 2.35 25 2.36 4 2.36 18 2.37
3 0.099 0.307 0.193- 4 2.36 1 2.38 22 2.38 10 2.38
4 0.099 0.383 0.318- 9 2.34 2 2.36 3 2.36 23 2.36
5 0.857 0.542 0.436- 51 1.66 6 2.35 27 2.36 18 2.39
6 0.103 0.537 0.307- 44 1.68 5 2.35 26 2.35 9 2.35
7 0.848 0.459 0.066- 13 2.34 16 2.35 30 2.36 9 2.36
8 0.845 0.229 0.442- 53 1.69 10 2.36 31 2.36 12 2.39
9 0.099 0.458 0.192- 4 2.34 6 2.35 28 2.36 7 2.36
10 0.095 0.229 0.314- 46 1.69 29 2.36 8 2.36 3 2.38
11 0.334 0.658 0.522- 76 1.57 78 1.63 43 1.66 74 1.73
12 0.849 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.849 0.384 0.939- 7 2.34 35 2.36 1 2.36 15 2.36
14 0.099 0.309 0.694- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.100 0.387 0.812- 13 2.36 33 2.36 14 2.36 20 2.37
16 0.850 0.537 0.949- 55 1.68 17 2.33 7 2.35 37 2.36
17 0.099 0.540 0.826- 48 1.70 16 2.33 36 2.36 20 2.39
18 0.851 0.464 0.562- 2 2.37 20 2.37 40 2.38 5 2.39
19 0.845 0.229 0.943- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.100 0.465 0.691- 18 2.37 38 2.37 15 2.37 17 2.39
21 0.095 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.349 0.307 0.063- 33 2.36 24 2.38 3 2.38 39 2.38
23 0.349 0.385 0.444- 32 2.35 25 2.35 4 2.36 38 2.37
24 0.599 0.307 0.193- 25 2.36 1 2.38 22 2.38 31 2.38
25 0.600 0.384 0.318- 30 2.33 23 2.35 2 2.36 24 2.36
26 0.353 0.539 0.433- 43 1.66 6 2.35 27 2.36 38 2.38
27 0.606 0.539 0.310- 52 1.68 26 2.36 5 2.36 30 2.37
28 0.352 0.458 0.067- 33 2.34 36 2.35 9 2.36 30 2.37
29 0.345 0.229 0.442- 45 1.69 31 2.36 10 2.36 32 2.39
30 0.601 0.460 0.196- 25 2.33 7 2.36 28 2.37 27 2.37
31 0.595 0.229 0.314- 54 1.69 29 2.36 8 2.36 24 2.38
32 0.348 0.308 0.565- 23 2.35 34 2.37 14 2.37 29 2.39
33 0.350 0.384 0.939- 28 2.34 35 2.36 22 2.36 15 2.36
34 0.599 0.308 0.693- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.600 0.386 0.812- 13 2.36 34 2.36 33 2.36 40 2.38
36 0.351 0.537 0.951- 47 1.68 28 2.35 37 2.35 17 2.36
37 0.599 0.540 0.823- 56 1.65 36 2.35 16 2.36 40 2.39
38 0.350 0.463 0.563- 23 2.37 40 2.37 20 2.37 26 2.38
39 0.345 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.601 0.464 0.691- 38 2.37 18 2.38 35 2.38 37 2.39
41 0.595 0.229 0.815- 58 1.69 39 2.36 19 2.36 34 2.39
42 0.605 0.660 0.743- 75 1.60 77 1.60 56 1.64 74 1.74
43 0.350 0.592 0.522- 26 1.66 11 1.66
44 0.112 0.590 0.211- 59 1.01 6 1.68
45 0.334 0.178 0.541- 68 1.00 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.362 0.589 0.046- 62 1.01 36 1.68
48 0.123 0.601 0.762- 63 0.96 17 1.70
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.084 0.179 0.714- 65 1.01 21 1.69
51 0.856 0.594 0.529- 66 0.98 5 1.66
52 0.615 0.590 0.210- 67 1.02 27 1.68
53 0.834 0.178 0.541- 60 1.01 8 1.69
54 0.584 0.177 0.216- 69 1.00 31 1.69
55 0.863 0.590 0.044- 70 1.02 16 1.68
56 0.592 0.595 0.742- 42 1.64 37 1.65
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.584 0.179 0.715- 72 1.01 41 1.69
59 0.012 0.594 0.151- 44 1.01
60 0.933 0.175 0.601- 53 1.01
61 0.183 0.174 0.156- 46 1.00
62 0.262 0.594 0.106- 47 1.01
63 0.052 0.626 0.720- 48 0.96
64 0.933 0.174 0.101- 57 1.00
65 0.184 0.175 0.654- 50 1.01
66 0.947 0.621 0.526- 51 0.98
67 0.514 0.594 0.151- 52 1.02
68 0.433 0.175 0.601- 45 1.00
69 0.683 0.174 0.156- 54 1.00
70 0.763 0.594 0.105- 55 1.02
71 0.433 0.174 0.101- 49 1.00
72 0.683 0.175 0.655- 58 1.01
73 0.440 0.751 0.651- 79 0.80
74 0.468 0.687 0.631- 11 1.73 42 1.74
75 0.803 0.677 0.720- 42 1.60
76 0.341 0.679 0.386- 11 1.57
77 0.550 0.681 0.877- 42 1.60
78 0.132 0.668 0.564- 11 1.63
79 0.431 0.782 0.665- 73 0.80
80 0.571 0.729 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)
0.848638850 0.307324530 0.062978790
0.849168120 0.385194790 0.444562270
0.098540420 0.307165030 0.192724330
0.098758700 0.383281830 0.317720960
0.857300650 0.541605280 0.436419350
0.102950790 0.537398970 0.306717690
0.847698280 0.458637640 0.066079490
0.845017560 0.229459860 0.442026870
0.099222590 0.458387360 0.192330230
0.094909650 0.228720280 0.314036590
0.333504830 0.657840600 0.521679150
0.848945480 0.307826820 0.564699860
0.849230230 0.383938830 0.939092930
0.098736830 0.308511060 0.693985210
0.099782210 0.386762330 0.812489170
0.849862600 0.537028240 0.949439360
0.098959520 0.539580590 0.825899740
0.850586500 0.464058930 0.561744550
0.845062850 0.228683970 0.942562950
0.099684540 0.464788270 0.691147720
0.095145630 0.229677330 0.815018990
0.348596680 0.307321550 0.063075750
0.349367390 0.384734360 0.443857770
0.598678980 0.307427120 0.192663680
0.599617620 0.383587960 0.317782980
0.352556400 0.539057750 0.433023010
0.606394010 0.539417740 0.310020490
0.351695830 0.458486740 0.067425540
0.344953740 0.229196880 0.441858700
0.600725390 0.459690940 0.196332460
0.595029110 0.228924680 0.314066770
0.348403950 0.307541450 0.564665610
0.349975580 0.383996040 0.939499530
0.598665290 0.308064510 0.693299980
0.599530780 0.386030510 0.812204910
0.350659740 0.536792980 0.950976540
0.598504430 0.540110570 0.823290790
0.350387600 0.463113160 0.562683560
0.345059710 0.228681790 0.942676830
0.600601580 0.464394790 0.691390310
0.594999160 0.229438830 0.814961210
0.604619580 0.659953640 0.742776230
0.350174400 0.592366170 0.522035750
0.112305360 0.589594910 0.211043050
0.334043630 0.177900020 0.540970530
0.083805780 0.177063470 0.215949840
0.362436520 0.589033720 0.046268060
0.123058910 0.600591700 0.761797250
0.333940650 0.177157860 0.041111210
0.084143900 0.178945090 0.714380330
0.856014990 0.593805770 0.529070520
0.615013290 0.590201340 0.210321910
0.833900750 0.178237060 0.541331250
0.584143070 0.177301070 0.215857250
0.862517040 0.589612870 0.043807160
0.591861240 0.595471320 0.742347460
0.834064640 0.177174350 0.041030380
0.583956880 0.178603400 0.714611570
0.012409150 0.593683560 0.150662640
0.933122190 0.174919020 0.601483130
0.182810330 0.173512810 0.155857010
0.262251710 0.593634600 0.106334740
0.051689440 0.626357820 0.720015670
0.932997790 0.173645870 0.101213280
0.183570250 0.175317700 0.654499320
0.946682290 0.621241130 0.525815760
0.513722410 0.594157810 0.150625840
0.433107570 0.174530850 0.601198780
0.683079110 0.173726900 0.155694840
0.762737470 0.593666500 0.104892480
0.432973780 0.173648070 0.101202480
0.683299260 0.175159130 0.654588260
0.440445390 0.750749230 0.650699020
0.467765590 0.686786620 0.630576560
0.802877480 0.676859290 0.720394540
0.341196660 0.679266200 0.385706340
0.549548970 0.680868110 0.876505900
0.131804810 0.667511230 0.564471880
0.430747270 0.781690020 0.664817010
0.571093390 0.728605160 0.513173410
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)
0.84863885 0.30732453 0.06297879
0.84916812 0.38519479 0.44456227
0.09854042 0.30716503 0.19272433
0.09875870 0.38328183 0.31772096
0.85730065 0.54160528 0.43641935
0.10295079 0.53739897 0.30671769
0.84769828 0.45863764 0.06607949
0.84501756 0.22945986 0.44202687
0.09922259 0.45838736 0.19233023
0.09490965 0.22872028 0.31403659
0.33350483 0.65784060 0.52167915
0.84894548 0.30782682 0.56469986
0.84923023 0.38393883 0.93909293
0.09873683 0.30851106 0.69398521
0.09978221 0.38676233 0.81248917
0.84986260 0.53702824 0.94943936
0.09895952 0.53958059 0.82589974
0.85058650 0.46405893 0.56174455
0.84506285 0.22868397 0.94256295
0.09968454 0.46478827 0.69114772
0.09514563 0.22967733 0.81501899
0.34859668 0.30732155 0.06307575
0.34936739 0.38473436 0.44385777
0.59867898 0.30742712 0.19266368
0.59961762 0.38358796 0.31778298
0.35255640 0.53905775 0.43302301
0.60639401 0.53941774 0.31002049
0.35169583 0.45848674 0.06742554
0.34495374 0.22919688 0.44185870
0.60072539 0.45969094 0.19633246
0.59502911 0.22892468 0.31406677
0.34840395 0.30754145 0.56466561
0.34997558 0.38399604 0.93949953
0.59866529 0.30806451 0.69329998
0.59953078 0.38603051 0.81220491
0.35065974 0.53679298 0.95097654
0.59850443 0.54011057 0.82329079
0.35038760 0.46311316 0.56268356
0.34505971 0.22868179 0.94267683
0.60060158 0.46439479 0.69139031
0.59499916 0.22943883 0.81496121
0.60461958 0.65995364 0.74277623
0.35017440 0.59236617 0.52203575
0.11230536 0.58959491 0.21104305
0.33404363 0.17790002 0.54097053
0.08380578 0.17706347 0.21594984
0.36243652 0.58903372 0.04626806
0.12305891 0.60059170 0.76179725
0.33394065 0.17715786 0.04111121
0.08414390 0.17894509 0.71438033
0.85601499 0.59380577 0.52907052
0.61501329 0.59020134 0.21032191
0.83390075 0.17823706 0.54133125
0.58414307 0.17730107 0.21585725
0.86251704 0.58961287 0.04380716
0.59186124 0.59547132 0.74234746
0.83406464 0.17717435 0.04103038
0.58395688 0.17860340 0.71461157
0.01240915 0.59368356 0.15066264
0.93312219 0.17491902 0.60148313
0.18281033 0.17351281 0.15585701
0.26225171 0.59363460 0.10633474
0.05168944 0.62635782 0.72001567
0.93299779 0.17364587 0.10121328
0.18357025 0.17531770 0.65449932
0.94668229 0.62124113 0.52581576
0.51372241 0.59415781 0.15062584
0.43310757 0.17453085 0.60119878
0.68307911 0.17372690 0.15569484
0.76273747 0.59366650 0.10489248
0.43297378 0.17364807 0.10120248
0.68329926 0.17515913 0.65458826
0.44044539 0.75074923 0.65069902
0.46776559 0.68678662 0.63057656
0.80287748 0.67685929 0.72039454
0.34119666 0.67926620 0.38570634
0.54954897 0.68086811 0.87650590
0.13180481 0.66751123 0.56447188
0.43074727 0.78169002 0.66481701
0.57109339 0.72860516 0.51317341
position of ions in cartesian coordinates (Angst):
6.50320437 7.78336251 0.68251752
6.50726022 9.75552029 4.81783691
0.75512509 7.77932298 2.08860367
0.75679779 9.70707228 3.44322465
6.56958061 13.71680364 4.72958996
0.78892220 13.61027379 3.32397935
6.49599669 11.61554860 0.71612061
6.47545406 5.81134631 4.79036012
0.76035263 11.60920996 2.08433271
0.72730214 5.79261556 3.40329618
2.55568086 16.66060260 5.65357259
6.50555411 7.79608361 6.11979920
6.50773618 9.72371160 10.17719425
0.75663020 7.81341281 7.52089816
0.76464105 9.79522012 8.80515638
6.51258209 13.60088461 10.28932120
0.75833670 13.66552594 8.95049022
6.51812941 11.75284927 6.08777174
6.47580113 5.79169596 10.21479976
0.76389260 11.77132068 7.49014754
0.72911048 5.81685400 8.83257270
2.67133122 7.78328704 0.68356830
2.67723725 9.74385935 4.81020206
4.58773689 7.78596073 2.08794639
4.59492978 9.71482539 3.44389678
2.70167495 13.65228439 4.69278295
4.64685794 13.66140157 3.35977266
2.69508031 11.61172687 0.73070811
2.64341500 5.80468602 4.78853762
4.60341874 11.64222468 2.12770592
4.55976757 5.79779223 3.40362324
2.66985431 7.78885627 6.11942803
2.68189787 9.72516051 10.18160068
4.58763198 7.80210339 7.51347214
4.59426432 9.77668590 8.80207578
2.68714065 13.59492637 10.30598002
4.58639930 13.67894832 8.92221635
2.68505522 11.72889651 6.09794804
2.64422706 5.79164075 10.21603390
4.60246997 11.76135533 7.49277655
4.55953806 5.81081370 8.83194652
4.63326030 16.71411788 8.04965913
2.68342144 15.00238409 5.65743715
0.86060720 14.93219861 2.28712840
2.55980974 4.50553149 5.86263829
0.64221207 4.48434485 2.34030456
2.77738730 14.91798580 0.50141900
0.94301273 15.21070551 8.25579487
2.55902060 4.48673539 0.44553287
0.64480312 4.53199914 7.74192538
6.55972847 15.03884369 5.73367478
4.71290834 14.94755718 2.27931322
6.39026484 4.51406743 5.86654750
4.47634676 4.49036236 2.33930114
6.60955433 14.93265347 0.47474958
4.53549187 15.08102574 8.04501243
6.39152074 4.48715302 0.44465690
4.47491997 4.52334543 7.74443138
0.09509256 15.03574858 1.63277020
7.15060865 4.43003408 6.51842907
1.40089384 4.39442013 1.68906294
2.00966108 15.03450861 1.15237722
0.39610135 15.86326342 7.80299702
7.14965536 4.39779003 1.09687463
1.40671718 4.44013113 7.09297930
7.25452106 15.73367711 5.69840210
3.93670620 15.04775953 1.63237139
3.31894662 4.42020321 6.51534749
5.23450353 4.39984221 1.68730546
5.84493351 15.03531651 1.13674708
3.31792137 4.39784575 1.09675759
5.23619056 4.43611516 7.09394317
3.37517707 19.01362515 7.05179446
3.58453449 17.39369530 6.83372213
6.15253042 17.14227375 7.80710293
2.61462413 17.20323163 4.17999989
4.21124871 17.24380193 9.49892233
1.01003344 16.90552291 6.11732853
3.30085940 19.79723778 7.20479479
4.37634576 18.45280000 5.56139367
--------------------------------------------------------------------------------------------------------
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 810215. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9200. kBytes
fftplans : 75476. kBytes
grid : 187729. kBytes
one-center: 245. kBytes
wavefun : 507565. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 25 NGY = 83 NGZ = 35
(NGX = 80 NGY =252 NGZ =108)
gives a total of 72625 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 326.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2353
Maximum index for augmentation-charges 4211 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) : 0.2097712E+04 (-0.1161508E+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 = 23119.22453702
-Hartree energ DENC = -37289.87847563
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.18105763
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.00390328
eigenvalues EBANDS = -541.89862559
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2097.71194303 eV
energy without entropy = 2097.71584631 energy(sigma->0) = 2097.71324412
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.2235445E+04 (-0.2141322E+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 = 23119.22453702
-Hartree energ DENC = -37289.87847563
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.18105763
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00385434
eigenvalues EBANDS = -2777.35108983
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -137.73276358 eV
energy without entropy = -137.73661793 energy(sigma->0) = -137.73404837
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.3245321E+03 (-0.3194577E+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 = 23119.22453702
-Hartree energ DENC = -37289.87847563
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.18105763
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03091853
eigenvalues EBANDS = -3101.84844616
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -462.26489279 eV
energy without entropy = -462.23397426 energy(sigma->0) = -462.25458661
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.1296038E+02 (-0.1291279E+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 = 23119.22453702
-Hartree energ DENC = -37289.87847563
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.18105763
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03054749
eigenvalues EBANDS = -3114.80919289
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.22526848 eV
energy without entropy = -475.19472099 energy(sigma->0) = -475.21508598
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) :-0.4515492E+00 (-0.4512652E+00)
number of electron 325.9999695 magnetization
augmentation part 12.3084978 magnetization
Broyden mixing:
rms(total) = 0.43001E+01 rms(broyden)= 0.42967E+01
rms(prec ) = 0.45016E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23119.22453702
-Hartree energ DENC = -37289.87847563
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.18105763
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03052449
eigenvalues EBANDS = -3115.26076511
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.67681770 eV
energy without entropy = -475.64629321 energy(sigma->0) = -475.66664287
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2088
total energy-change (2. order) : 0.2686430E+02 (-0.1528751E+02)
number of electron 325.9999775 magnetization
augmentation part 8.6808911 magnetization
Broyden mixing:
rms(total) = 0.34134E+01 rms(broyden)= 0.34115E+01
rms(prec ) = 0.36690E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6697
0.6697
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23119.22453702
-Hartree energ DENC = -37698.62990907
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.95798711
PAW double counting = 19887.67257761 -19219.05582473
entropy T*S EENTRO = -0.00974574
eigenvalues EBANDS = -2699.85401122
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -448.81251482 eV
energy without entropy = -448.80276908 energy(sigma->0) = -448.80926624
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.7104616E+00 (-0.1332869E+02)
number of electron 325.9999731 magnetization
augmentation part 9.4776690 magnetization
Broyden mixing:
rms(total) = 0.19341E+01 rms(broyden)= 0.19322E+01
rms(prec ) = 0.20695E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8233
1.1877 0.4590
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23119.22453702
-Hartree energ DENC = -37720.53389845
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.42928934
PAW double counting = 24547.76323203 -23878.07991062
entropy T*S EENTRO = -0.00639328
eigenvalues EBANDS = -2680.20170671
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -449.52297646 eV
energy without entropy = -449.51658319 energy(sigma->0) = -449.52084537
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) : 0.4764766E+01 (-0.1126190E+01)
number of electron 325.9999746 magnetization
augmentation part 9.2186784 magnetization
Broyden mixing:
rms(total) = 0.11509E+01 rms(broyden)= 0.11486E+01
rms(prec ) = 0.12013E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9015
1.2804 0.9696 0.4543
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23119.22453702
-Hartree energ DENC = -37769.16368549
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.75370336
PAW double counting = 29707.60415061 -29038.43792079
entropy T*S EENTRO = 0.01444070
eigenvalues EBANDS = -2630.63530991
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.75821030 eV
energy without entropy = -444.77265100 energy(sigma->0) = -444.76302387
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) : 0.6852985E+00 (-0.1798211E+01)
number of electron 325.9999750 magnetization
augmentation part 9.2388550 magnetization
Broyden mixing:
rms(total) = 0.62175E+00 rms(broyden)= 0.62074E+00
rms(prec ) = 0.67095E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9518
1.8018 0.9394 0.4418 0.6244
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23119.22453702
-Hartree energ DENC = -37788.81634325
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.04329796
PAW double counting = 32257.79628662 -31589.11102880
entropy T*S EENTRO = -0.06240468
eigenvalues EBANDS = -2612.02913088
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.07291181 eV
energy without entropy = -444.01050714 energy(sigma->0) = -444.05211025
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) : 0.1666553E+00 (-0.3545813E+00)
number of electron 325.9999761 magnetization
augmentation part 9.1334353 magnetization
Broyden mixing:
rms(total) = 0.64557E+00 rms(broyden)= 0.64387E+00
rms(prec ) = 0.67664E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0079
1.6743 1.1168 1.1168 0.7224 0.4092
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23119.22453702
-Hartree energ DENC = -37804.69498325
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.27938074
PAW double counting = 34401.07396520 -33732.19805977
entropy T*S EENTRO = 0.02091370
eigenvalues EBANDS = -2598.49388432
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.90625648 eV
energy without entropy = -443.92717018 energy(sigma->0) = -443.91322771
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2184
total energy-change (2. order) : 0.2050392E+00 (-0.3971513E+00)
number of electron 325.9999746 magnetization
augmentation part 9.3485727 magnetization
Broyden mixing:
rms(total) = 0.29112E+00 rms(broyden)= 0.28755E+00
rms(prec ) = 0.31913E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0056
2.1242 1.1773 1.1773 0.5771 0.5771 0.4002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23119.22453702
-Hartree energ DENC = -37814.94829296
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.67876559
PAW double counting = 34529.17493330 -33860.02023046
entropy T*S EENTRO = -0.04563799
eigenvalues EBANDS = -2588.64716603
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.70121731 eV
energy without entropy = -443.65557932 energy(sigma->0) = -443.68600465
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) : 0.2155530E-01 (-0.4512252E-01)
number of electron 325.9999748 magnetization
augmentation part 9.2743466 magnetization
Broyden mixing:
rms(total) = 0.23855E+00 rms(broyden)= 0.23848E+00
rms(prec ) = 0.25427E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0158
2.1545 1.6127 0.8760 0.6937 0.6937 0.6790 0.4011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23119.22453702
-Hartree energ DENC = -37823.67780920
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.76091414
PAW double counting = 35004.49386608 -34335.33681899
entropy T*S EENTRO = -0.01710493
eigenvalues EBANDS = -2581.00912033
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.67966201 eV
energy without entropy = -443.66255709 energy(sigma->0) = -443.67396037
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2296
total energy-change (2. order) : 0.8921682E-01 (-0.1626760E-01)
number of electron 325.9999751 magnetization
augmentation part 9.2299819 magnetization
Broyden mixing:
rms(total) = 0.87503E-01 rms(broyden)= 0.87122E-01
rms(prec ) = 0.93704E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1147
2.3519 2.3519 0.8601 0.8601 0.7392 0.7392 0.6156 0.3994
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23119.22453702
-Hartree energ DENC = -37823.39305394
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.92087695
PAW double counting = 34980.88307275 -34311.69545412
entropy T*S EENTRO = -0.01807824
eigenvalues EBANDS = -2581.39421982
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.59044520 eV
energy without entropy = -443.57236695 energy(sigma->0) = -443.58441911
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) :-0.3896004E-02 (-0.9504265E-02)
number of electron 325.9999752 magnetization
augmentation part 9.2252235 magnetization
Broyden mixing:
rms(total) = 0.40231E-01 rms(broyden)= 0.39523E-01
rms(prec ) = 0.42529E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1375
2.4445 2.4445 0.8048 0.8048 0.9570 0.9570 0.3998 0.7124 0.7124
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23119.22453702
-Hartree energ DENC = -37821.74516168
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.91202349
PAW double counting = 34729.91559117 -34060.63101693
entropy T*S EENTRO = -0.02091009
eigenvalues EBANDS = -2583.13127839
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.59434120 eV
energy without entropy = -443.57343111 energy(sigma->0) = -443.58737117
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.3569410E-02 (-0.1389006E-02)
number of electron 325.9999752 magnetization
augmentation part 9.2221707 magnetization
Broyden mixing:
rms(total) = 0.33068E-01 rms(broyden)= 0.33023E-01
rms(prec ) = 0.35935E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1155
2.4544 2.4544 0.8671 0.8671 1.0701 1.0701 0.3998 0.6791 0.6791 0.6140
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23119.22453702
-Hartree energ DENC = -37822.97047107
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.05568838
PAW double counting = 34712.96093388 -34043.69066171
entropy T*S EENTRO = -0.02119472
eigenvalues EBANDS = -2582.03861658
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.59791061 eV
energy without entropy = -443.57671589 energy(sigma->0) = -443.59084570
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) :-0.9517618E-04 (-0.2984896E-03)
number of electron 325.9999752 magnetization
augmentation part 9.2238850 magnetization
Broyden mixing:
rms(total) = 0.18093E-01 rms(broyden)= 0.18087E-01
rms(prec ) = 0.20411E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1528
2.4787 2.4787 1.2119 1.2119 0.8472 0.8472 0.3998 0.9789 0.7674 0.7674
0.6918
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23119.22453702
-Hartree energ DENC = -37823.04960796
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.07719466
PAW double counting = 34699.35032809 -34030.06797974
entropy T*S EENTRO = -0.02137902
eigenvalues EBANDS = -2581.99297304
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.59800579 eV
energy without entropy = -443.57662677 energy(sigma->0) = -443.59087945
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.2002044E-02 (-0.3384140E-03)
number of electron 325.9999752 magnetization
augmentation part 9.2271073 magnetization
Broyden mixing:
rms(total) = 0.96819E-02 rms(broyden)= 0.96285E-02
rms(prec ) = 0.12250E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2117
2.8109 2.5017 2.1544 0.8779 0.8779 1.0308 1.0308 0.3998 0.7358 0.7358
0.6924 0.6924
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23119.22453702
-Hartree energ DENC = -37822.80256575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.08656372
PAW double counting = 34675.03250830 -34005.74382122
entropy T*S EENTRO = -0.02095296
eigenvalues EBANDS = -2582.25815114
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.60000783 eV
energy without entropy = -443.57905487 energy(sigma->0) = -443.59302351
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2088
total energy-change (2. order) :-0.2131541E-02 (-0.9855354E-04)
number of electron 325.9999752 magnetization
augmentation part 9.2277901 magnetization
Broyden mixing:
rms(total) = 0.10824E-01 rms(broyden)= 0.10819E-01
rms(prec ) = 0.12187E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1843
2.8192 2.2656 2.2656 0.9704 0.9704 1.0114 1.0114 0.3998 0.6642 0.7788
0.7788 0.7299 0.7299
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23119.22453702
-Hartree energ DENC = -37822.33265126
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.08638181
PAW double counting = 34650.64699650 -33981.35318873
entropy T*S EENTRO = -0.02152958
eigenvalues EBANDS = -2582.73455934
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.60213937 eV
energy without entropy = -443.58060979 energy(sigma->0) = -443.59496284
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2072
total energy-change (2. order) :-0.6097980E-03 (-0.3793103E-04)
number of electron 325.9999752 magnetization
augmentation part 9.2286963 magnetization
Broyden mixing:
rms(total) = 0.69646E-02 rms(broyden)= 0.69612E-02
rms(prec ) = 0.82698E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2176
2.7834 2.2994 2.2994 1.3409 1.3409 0.9901 0.9901 0.8603 0.8603 0.3998
0.7370 0.7370 0.7039 0.7039
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23119.22453702
-Hartree energ DENC = -37822.13759358
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.08349646
PAW double counting = 34652.39513716 -33983.10170972
entropy T*S EENTRO = -0.02151794
eigenvalues EBANDS = -2582.92697278
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.60274917 eV
energy without entropy = -443.58123123 energy(sigma->0) = -443.59557652
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) :-0.1837075E-02 (-0.5242840E-04)
number of electron 325.9999752 magnetization
augmentation part 9.2272789 magnetization
Broyden mixing:
rms(total) = 0.30665E-02 rms(broyden)= 0.30322E-02
rms(prec ) = 0.41053E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3051
3.5684 2.5844 2.5844 1.3566 1.2981 1.2981 0.3998 0.9108 0.9108 0.8665
0.8665 0.7733 0.6824 0.7384 0.7384
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23119.22453702
-Hartree energ DENC = -37821.76230442
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.08460490
PAW double counting = 34659.27229189 -33989.98017803
entropy T*S EENTRO = -0.02189172
eigenvalues EBANDS = -2583.30352008
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.60458624 eV
energy without entropy = -443.58269452 energy(sigma->0) = -443.59728900
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.1706083E-02 (-0.3839006E-04)
number of electron 325.9999752 magnetization
augmentation part 9.2269766 magnetization
Broyden mixing:
rms(total) = 0.42376E-02 rms(broyden)= 0.42296E-02
rms(prec ) = 0.45300E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3351
4.1312 2.5484 2.5484 1.5466 1.3876 1.3876 0.9156 0.9156 0.8991 0.8991
0.3998 0.7373 0.7373 0.6858 0.8232 0.7984
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23119.22453702
-Hartree energ DENC = -37821.25280347
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.08010059
PAW double counting = 34657.49694204 -33988.20330760
entropy T*S EENTRO = -0.02197599
eigenvalues EBANDS = -2583.81165911
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.60629233 eV
energy without entropy = -443.58431633 energy(sigma->0) = -443.59896699
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) :-0.3493220E-03 (-0.2814338E-04)
number of electron 325.9999752 magnetization
augmentation part 9.2276280 magnetization
Broyden mixing:
rms(total) = 0.24412E-02 rms(broyden)= 0.24386E-02
rms(prec ) = 0.26294E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3417
4.4835 2.4990 2.4990 1.4608 1.4608 1.5638 0.3998 0.8961 0.8961 0.9783
0.9783 0.7669 0.6845 0.7406 0.7406 0.8806 0.8806
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23119.22453702
-Hartree energ DENC = -37821.11279453
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.07821788
PAW double counting = 34658.31110092 -33989.01625495
entropy T*S EENTRO = -0.02191743
eigenvalues EBANDS = -2583.95140477
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.60664165 eV
energy without entropy = -443.58472422 energy(sigma->0) = -443.59933584
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1664
total energy-change (2. order) :-0.1615322E-03 (-0.5419442E-05)
number of electron 325.9999752 magnetization
augmentation part 9.2276942 magnetization
Broyden mixing:
rms(total) = 0.12397E-02 rms(broyden)= 0.12391E-02
rms(prec ) = 0.14005E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4326
5.8558 2.5854 2.5854 1.7779 1.5487 1.5487 0.9462 0.9462 0.3998 1.0337
1.0337 0.8731 0.8731 0.7382 0.7382 0.6838 0.8094 0.8094
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23119.22453702
-Hartree energ DENC = -37821.06213323
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.08017250
PAW double counting = 34658.42004640 -33989.12484604
entropy T*S EENTRO = -0.02189717
eigenvalues EBANDS = -2584.00455686
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.60680318 eV
energy without entropy = -443.58490601 energy(sigma->0) = -443.59950412
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1528
total energy-change (2. order) :-0.2215462E-03 (-0.3179647E-05)
number of electron 325.9999752 magnetization
augmentation part 9.2273814 magnetization
Broyden mixing:
rms(total) = 0.12061E-02 rms(broyden)= 0.12056E-02
rms(prec ) = 0.13140E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4702
6.6663 2.7886 2.3553 2.3553 1.4286 1.4286 0.3998 0.8886 0.8886 1.0186
1.0186 0.8990 0.8990 0.9933 0.9933 0.6866 0.7461 0.7403 0.7403
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23119.22453702
-Hartree energ DENC = -37820.96642767
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.08132453
PAW double counting = 34662.28591254 -33992.99110433
entropy T*S EENTRO = -0.02193876
eigenvalues EBANDS = -2584.10120226
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.60702473 eV
energy without entropy = -443.58508597 energy(sigma->0) = -443.59971181
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1152
total energy-change (2. order) :-0.7415539E-04 (-0.8421740E-06)
number of electron 325.9999752 magnetization
augmentation part 9.2273157 magnetization
Broyden mixing:
rms(total) = 0.71141E-03 rms(broyden)= 0.71078E-03
rms(prec ) = 0.77606E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4967
6.9763 2.7595 2.4555 2.4555 1.5510 1.5510 0.3998 0.9420 0.9420 1.1612
1.1612 1.0285 1.0285 0.8883 0.8883 0.7386 0.7386 0.6839 0.7921 0.7921
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23119.22453702
-Hartree energ DENC = -37820.92557324
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.08122092
PAW double counting = 34662.10686032 -33992.81238396
entropy T*S EENTRO = -0.02190279
eigenvalues EBANDS = -2584.14173136
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.60709888 eV
energy without entropy = -443.58519609 energy(sigma->0) = -443.59979795
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1256
total energy-change (2. order) :-0.6359044E-04 (-0.1318973E-05)
number of electron 325.9999752 magnetization
augmentation part 9.2273813 magnetization
Broyden mixing:
rms(total) = 0.50108E-03 rms(broyden)= 0.50005E-03
rms(prec ) = 0.54074E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4726
7.1112 2.8483 2.3971 2.3971 1.5661 1.5661 1.1313 1.1313 0.3998 1.0991
1.0991 0.9112 0.9112 0.8828 0.8828 0.7396 0.7396 0.8540 0.8540 0.6866
0.7170
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23119.22453702
-Hartree energ DENC = -37820.86238493
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.08033090
PAW double counting = 34661.40816036 -33992.11394824
entropy T*S EENTRO = -0.02188541
eigenvalues EBANDS = -2584.20384637
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.60716247 eV
energy without entropy = -443.58527707 energy(sigma->0) = -443.59986734
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.1680396E-04 (-0.3188374E-06)
number of electron 325.9999752 magnetization
augmentation part 9.2275168 magnetization
Broyden mixing:
rms(total) = 0.52524E-03 rms(broyden)= 0.52466E-03
rms(prec ) = 0.56164E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5317
7.3019 2.8180 2.5636 2.5636 2.2077 1.3339 1.3339 1.4453 1.4453 0.9314
0.9314 0.3998 1.0105 1.0105 0.8880 0.8880 0.7392 0.7392 0.6847 0.8467
0.8467 0.7680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23119.22453702
-Hartree energ DENC = -37820.83480355
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.07947659
PAW double counting = 34660.77487957 -33991.48066027
entropy T*S EENTRO = -0.02187566
eigenvalues EBANDS = -2584.23060718
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.60717928 eV
energy without entropy = -443.58530362 energy(sigma->0) = -443.59988739
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1056
total energy-change (2. order) :-0.3139578E-04 (-0.4909506E-06)
number of electron 325.9999752 magnetization
augmentation part 9.2276436 magnetization
Broyden mixing:
rms(total) = 0.43094E-03 rms(broyden)= 0.43075E-03
rms(prec ) = 0.45298E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5431
7.5931 3.5114 2.5769 2.3017 2.3017 1.5372 1.5372 1.1997 1.1997 0.3998
0.9216 0.9216 0.8836 0.8836 1.0261 1.0261 0.9902 0.9902 0.7393 0.7393
0.6844 0.7634 0.7634
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23119.22453702
-Hartree energ DENC = -37820.78111404
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.07871069
PAW double counting = 34659.89685488 -33990.60272870
entropy T*S EENTRO = -0.02188560
eigenvalues EBANDS = -2584.28345913
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.60721067 eV
energy without entropy = -443.58532508 energy(sigma->0) = -443.59991547
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 944
total energy-change (2. order) :-0.6639017E-05 (-0.1999257E-06)
number of electron 325.9999752 magnetization
augmentation part 9.2276436 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23119.22453702
-Hartree energ DENC = -37820.77984020
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.07947280
PAW double counting = 34660.58660635 -33991.29270387
entropy T*S EENTRO = -0.02188037
eigenvalues EBANDS = -2584.28528325
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.60721731 eV
energy without entropy = -443.58533694 energy(sigma->0) = -443.59992385
--------------------------------------------------------------------------------------------------------
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 -89.5999 2 -89.6370 3 -89.5992 4 -89.6161 5 -89.7877
6 -89.7646 7 -89.4743 8 -89.9483 9 -89.4835 10 -89.9408
11 -91.0315 12 -89.5737 13 -89.6212 14 -89.5848 15 -89.6736
16 -89.7323 17 -89.7934 18 -89.5908 19 -89.9348 20 -89.6098
21 -89.9442 22 -89.5980 23 -89.6502 24 -89.6013 25 -89.6039
26 -89.8911 27 -89.7758 28 -89.4524 29 -89.9498 30 -89.4718
31 -89.9434 32 -89.5763 33 -89.6234 34 -89.5809 35 -89.6662
36 -89.7055 37 -89.9293 38 -89.6229 39 -89.9343 40 -89.6416
41 -89.9460 42 -90.9296 43 -76.5959 44 -76.6377 45 -76.7429
46 -76.7474 47 -76.5276 48 -76.0454 49 -76.7465 50 -76.7461
51 -76.3875 52 -76.6106 53 -76.7400 54 -76.7464 55 -76.5780
56 -76.7256 57 -76.7477 58 -76.7412 59 -39.8124 60 -40.0547
61 -40.0870 62 -39.7108 63 -40.2512 64 -40.0837 65 -40.0575
66 -40.2733 67 -39.7253 68 -40.0622 69 -40.0831 70 -39.7125
71 -40.0855 72 -40.0528 73 -42.6264 74 -69.6452 75 -81.0993
76 -81.0631 77 -80.8648 78 -81.3388 79 -78.7825 80 -79.4083
E-fermi : -0.5426 XC(G=0): -5.5263 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -25.4221 2.00000
3 -25.1241 2.00000
4 -24.8784 2.00000
5 -24.3482 2.00000
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133 -3.2320 2.00000
134 -3.1661 2.00000
135 -3.1479 2.00000
136 -2.9673 2.00000
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138 -2.8955 2.00000
139 -2.7946 2.00000
140 -2.4293 2.00000
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144 -2.1042 2.00000
145 -2.1000 2.00000
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149 -2.0078 2.00000
150 -1.9897 2.00000
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160 -1.2166 2.00002
161 -1.0266 2.00329
162 -0.7618 2.06484
163 -0.4724 0.44436
164 -0.4346 0.21736
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166 0.8582 -0.00000
167 0.8645 -0.00000
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175 1.2705 -0.00000
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177 1.4548 -0.00000
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181 1.9089 -0.00000
182 1.9242 -0.00000
183 2.2909 -0.00000
184 2.2973 -0.00000
185 2.3732 -0.00000
186 2.4378 -0.00000
187 2.4566 -0.00000
188 2.4947 -0.00000
189 2.6166 -0.00000
190 2.6491 -0.00000
191 2.6872 -0.00000
192 2.7062 -0.00000
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196 3.0352 -0.00000
197 3.0420 -0.00000
198 3.1089 -0.00000
199 3.2076 -0.00000
200 3.3561 -0.00000
201 3.3888 -0.00000
202 3.4109 -0.00000
203 3.4268 -0.00000
204 3.4442 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.6567 2.00000
2 -25.4222 2.00000
3 -25.1235 2.00000
4 -24.8780 2.00000
5 -24.3471 2.00000
6 -22.4275 2.00000
7 -21.3284 2.00000
8 -21.3262 2.00000
9 -21.2956 2.00000
10 -21.2933 2.00000
11 -21.2360 2.00000
12 -21.2071 2.00000
13 -20.7638 2.00000
14 -20.6442 2.00000
15 -20.6349 2.00000
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17 -20.5948 2.00000
18 -20.5923 2.00000
19 -20.5664 2.00000
20 -20.4157 2.00000
21 -20.3777 2.00000
22 -20.1659 2.00000
23 -15.9395 2.00000
24 -11.6044 2.00000
25 -11.6005 2.00000
26 -11.0005 2.00000
27 -10.9851 2.00000
28 -10.8310 2.00000
29 -10.7204 2.00000
30 -10.5998 2.00000
31 -10.5965 2.00000
32 -10.5813 2.00000
33 -10.4388 2.00000
34 -10.3574 2.00000
35 -10.3237 2.00000
36 -10.1767 2.00000
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38 -10.0639 2.00000
39 -10.0423 2.00000
40 -9.7076 2.00000
41 -9.5542 2.00000
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43 -9.3983 2.00000
44 -9.3546 2.00000
45 -9.2632 2.00000
46 -9.1955 2.00000
47 -9.1670 2.00000
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50 -8.7259 2.00000
51 -8.4961 2.00000
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100 -4.9322 2.00000
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144 -2.7906 2.00000
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148 -2.4289 2.00000
149 -2.1028 2.00000
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k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 29075.39496-34537.82044 28581.58423 136.04963 -52.52250 -37.76949
Hartree 33538.72505-28287.19680 32569.18340 78.80762 -34.62538 -13.59462
E(xc) -1328.72796 -1329.68408 -1327.77428 0.17585 -0.03758 -0.10691
Local -66880.19710 58578.83526-65379.95457 -214.61135 76.73321 43.45769
n-local 895.81374 903.52549 908.10636 2.18162 -3.26898 1.34649
augment -22.47189 -21.56754 -23.31158 -0.55211 1.48332 1.73006
Kinetic 4574.39216 4539.78590 4506.60026 -4.73356 16.98089 3.37293
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.5143806 -9.5655537 -21.0095216 -2.6822897 4.7429763 -1.5638605
in kB -1.9153475 -7.2866294 -16.0041542 -2.0432535 3.6129963 -1.1912820
external PRESSURE = -8.4020437 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
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length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-.413E+02 0.109E+03 0.303E+02 0.465E+02 -.110E+03 -.350E+02 -.528E+01 0.872E+00 0.465E+01 0.649E-04 0.242E-03 -.337E-04
-.348E+02 -.115E+03 0.231E+02 0.402E+02 0.121E+03 -.233E+02 -.548E+01 -.578E+01 0.106E+00 0.165E-03 -.259E-04 -.390E-04
0.366E+02 -.824E+02 0.292E+02 -.416E+02 0.832E+02 -.335E+02 0.504E+01 -.903E+00 0.433E+01 -.328E-04 -.218E-03 0.204E-04
-.413E+02 0.110E+03 -.310E+02 0.466E+02 -.110E+03 0.357E+02 -.528E+01 0.829E+00 -.469E+01 0.385E-04 0.241E-03 0.549E-05
-.416E+02 0.110E+03 0.311E+02 0.469E+02 -.111E+03 -.358E+02 -.530E+01 0.870E+00 0.470E+01 0.592E-04 0.106E-03 -.526E-04
0.340E+02 -.841E+02 -.329E+02 -.388E+02 0.850E+02 0.372E+02 0.492E+01 -.912E+00 -.438E+01 -.849E-04 -.246E-03 0.633E-04
-.417E+02 0.110E+03 -.310E+02 0.470E+02 -.111E+03 0.357E+02 -.531E+01 0.858E+00 -.470E+01 0.461E-04 0.106E-03 0.475E-04
-.412E+02 0.109E+03 0.305E+02 0.465E+02 -.110E+03 -.351E+02 -.528E+01 0.839E+00 0.466E+01 0.591E-04 0.242E-03 -.342E-04
0.664E+01 -.273E+02 -.974E+00 -.409E+01 -.544E+00 -.452E+01 -.137E+01 0.144E+02 0.286E+01 -.178E-03 0.566E-03 0.207E-03
0.312E+02 -.463E+03 -.622E+02 -.380E+02 0.473E+03 0.688E+02 0.712E+01 -.104E+02 -.765E+01 -.956E-03 -.100E-02 0.997E-03
-.213E+03 -.765E+03 -.803E+02 0.256E+03 0.779E+03 0.727E+02 -.438E+02 -.148E+02 0.760E+01 0.875E-03 -.780E-03 -.847E-04
0.304E+02 -.759E+03 0.362E+03 -.277E+02 0.778E+03 -.410E+03 -.274E+01 -.193E+02 0.469E+02 -.642E-03 -.908E-03 -.732E-03
0.520E+02 -.785E+03 -.333E+03 -.650E+02 0.802E+03 0.376E+03 0.131E+02 -.169E+02 -.436E+02 0.928E-04 -.818E-03 0.443E-04
0.190E+03 -.743E+03 0.195E+02 -.228E+03 0.754E+03 -.722E+01 0.377E+02 -.109E+02 -.125E+02 -.661E-03 -.587E-03 -.358E-03
0.735E+02 -.918E+03 -.114E+03 -.802E+02 0.995E+03 0.128E+03 0.495E+01 -.619E+02 -.105E+02 -.503E-03 0.164E-02 0.342E-03
-.197E+03 -.846E+03 0.264E+03 0.205E+03 0.857E+03 -.274E+03 -.768E+01 -.124E+02 0.105E+02 0.558E-03 0.969E-03 -.118E-02
-----------------------------------------------------------------------------------------------
-.849E+02 0.506E+02 0.312E+02 0.114E-12 0.455E-12 -.114E-12 0.850E+02 -.506E+02 -.311E+02 -.126E-02 -.134E-01 -.117E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50320 7.78336 0.68252 0.000039 0.000903 0.004374
6.50726 9.75552 4.81784 0.001093 -0.005282 -0.013520
0.75513 7.77932 2.08860 -0.001251 -0.006036 -0.002189
0.75680 9.70707 3.44322 -0.004508 -0.000888 0.007646
6.56958 13.71680 4.72959 -0.054542 -0.010614 0.035782
0.78892 13.61027 3.32398 0.014335 -0.073896 0.066769
6.49600 11.61555 0.71612 0.009909 -0.028604 0.007264
6.47545 5.81135 4.79036 0.008453 0.013157 -0.000009
0.76035 11.60921 2.08433 -0.003983 0.017816 -0.023680
0.72730 5.79262 3.40330 0.002771 0.012294 0.001485
2.55568 16.66060 5.65357 0.003485 -0.867455 0.945821
6.50555 7.79608 6.11980 0.003495 -0.006319 0.006144
6.50774 9.72371 10.17719 0.000381 0.005633 -0.003402
0.75663 7.81341 7.52090 0.003605 -0.014666 -0.004697
0.76464 9.79522 8.80516 -0.005910 -0.038562 0.030723
6.51258 13.60088 10.28932 -0.093194 -0.005148 -0.039766
0.75834 13.66553 8.95049 0.148118 1.559247 -0.722606
6.51813 11.75285 6.08777 -0.014115 0.007475 -0.005008
6.47580 5.79170 10.21480 0.003133 0.013177 -0.006350
0.76389 11.77132 7.49015 -0.017803 0.027190 0.032408
0.72911 5.81685 8.83257 0.002373 0.008612 0.003303
2.67133 7.78329 0.68357 0.000411 -0.003986 0.001468
2.67724 9.74386 4.81020 -0.003389 0.016511 -0.000837
4.58774 7.78596 2.08795 0.001741 0.000241 0.004462
4.59493 9.71483 3.44390 0.005276 -0.022326 0.030274
2.70167 13.65228 4.69278 0.075782 0.049383 -0.015612
4.64686 13.66140 3.35977 -0.012389 -0.089177 0.032615
2.69508 11.61173 0.73071 -0.004925 0.009240 0.001228
2.64342 5.80469 4.78854 0.002039 0.020932 0.005258
4.60342 11.64222 2.12771 0.014849 -0.044855 -0.077293
4.55977 5.79779 3.40362 0.003825 0.019432 -0.000227
2.66985 7.78886 6.11943 0.002566 -0.004480 -0.004074
2.68190 9.72516 10.18160 -0.002469 0.011087 0.005481
4.58763 7.80210 7.51347 0.001377 -0.001637 0.000028
4.59426 9.77669 8.80208 0.002663 0.010052 -0.000993
2.68714 13.59493 10.30598 -0.056748 -0.032123 -0.039674
4.58640 13.67895 8.92222 -0.064058 -0.153398 0.081136
2.68506 11.72890 6.09795 -0.007598 0.056246 0.001672
2.64423 5.79164 10.21603 0.003739 0.014795 -0.003168
4.60247 11.76136 7.49278 0.006199 0.024586 0.044244
4.55954 5.81081 8.83195 0.004506 0.010676 -0.000461
4.63326 16.71412 8.04966 -0.102357 -0.010108 -0.402551
2.68342 15.00238 5.65744 0.034135 0.927156 -0.144292
0.86061 14.93220 2.28713 -0.046018 0.097798 -0.067814
2.55981 4.50553 5.86264 -0.004209 -0.016564 -0.002504
0.64221 4.48434 2.34030 -0.007939 -0.020031 0.000587
2.77739 14.91799 0.50142 -0.018676 0.040138 0.082776
0.94301 15.21071 8.25579 0.707617 -1.525864 0.859264
2.55902 4.48674 0.44553 -0.006669 -0.020991 -0.001271
0.64480 4.53200 7.74193 -0.006269 -0.023920 -0.000784
6.55973 15.03884 5.73367 0.063592 0.081084 -0.041851
4.71291 14.94756 2.27931 -0.081333 0.087911 -0.034748
6.39026 4.51407 5.86655 -0.005791 -0.017616 -0.001969
4.47635 4.49036 2.33930 -0.006477 -0.015471 0.002561
6.60955 14.93265 0.47475 -0.106218 0.063384 0.142385
4.53549 15.08103 8.04501 0.047320 0.441889 0.010661
6.39152 4.48715 0.44466 -0.007788 -0.018550 -0.001804
4.47492 4.52335 7.74443 -0.006169 -0.022708 0.000608
0.09509 15.03575 1.63277 0.032237 -0.029302 0.023743
7.15061 4.43003 6.51843 0.007902 0.009170 0.003285
1.40089 4.39442 1.68906 0.008034 0.007748 -0.006069
2.00966 15.03451 1.15238 0.062357 -0.027224 -0.074518
0.39610 15.86326 7.80300 -0.618877 -0.074877 -0.017618
7.14966 4.39779 1.09687 0.008343 0.006211 0.003728
1.40672 4.44013 7.09298 0.007119 0.006557 -0.005738
7.25452 15.73368 5.69840 -0.177017 -0.143357 -0.108777
3.93671 15.04776 1.63237 0.050856 -0.046903 0.075452
3.31895 4.42020 6.51535 0.009339 0.010742 0.001775
5.23450 4.39984 1.68731 0.007344 0.009586 -0.003392
5.84493 15.03532 1.13675 0.092027 -0.006039 -0.086284
3.31792 4.39785 1.09676 0.006327 0.008314 0.004803
5.23619 4.43612 7.09394 0.008196 0.005692 -0.005198
3.37518 19.01363 7.05179 1.178236 -13.429613 -2.633048
3.58453 17.39370 6.83372 0.307809 -0.792820 -1.002541
6.15253 17.14227 7.80710 -0.086444 0.037018 0.062833
2.61462 17.20323 4.18000 -0.038509 0.017004 -0.471857
4.21125 17.24380 9.49892 0.075733 -0.053287 -0.321028
1.01003 16.90552 6.11733 0.181250 0.156718 -0.216418
3.30086 19.79724 7.20479 -1.765972 15.050833 3.420354
4.37635 18.45280 5.56139 0.217677 -1.268943 0.571240
-----------------------------------------------------------------------------------
total drift: 0.045341 -0.008301 0.058084
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -443.6072173113 eV
energy without entropy= -443.5853369411 energy(sigma->0) = -443.59992385
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 11.4 %
volume of typ 2: 1.2 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.724 0.925 0.057 1.706
2 0.723 0.927 0.061 1.712
3 0.724 0.926 0.057 1.707
4 0.723 0.932 0.062 1.717
5 0.704 0.923 0.162 1.789
6 0.709 0.932 0.153 1.794
7 0.725 0.940 0.060 1.725
8 0.706 0.915 0.148 1.770
9 0.725 0.940 0.060 1.725
10 0.706 0.917 0.148 1.772
11 0.622 0.926 0.462 2.011
12 0.725 0.927 0.057 1.709
13 0.723 0.930 0.062 1.715
14 0.725 0.924 0.057 1.706
15 0.723 0.921 0.060 1.705
16 0.710 0.932 0.153 1.795
17 0.704 0.895 0.148 1.747
18 0.725 0.922 0.056 1.703
19 0.706 0.918 0.149 1.773
20 0.725 0.920 0.056 1.701
21 0.706 0.916 0.148 1.770
22 0.724 0.925 0.057 1.706
23 0.723 0.927 0.061 1.711
24 0.724 0.925 0.057 1.706
25 0.723 0.933 0.062 1.719
26 0.705 0.917 0.163 1.785
27 0.709 0.924 0.152 1.785
28 0.725 0.941 0.059 1.725
29 0.706 0.916 0.148 1.770
30 0.726 0.939 0.059 1.723
31 0.706 0.917 0.148 1.771
32 0.725 0.927 0.057 1.709
33 0.723 0.929 0.062 1.714
34 0.725 0.926 0.057 1.708
35 0.723 0.923 0.060 1.707
36 0.709 0.929 0.153 1.791
37 0.704 0.915 0.163 1.783
38 0.724 0.923 0.056 1.704
39 0.706 0.918 0.149 1.773
40 0.724 0.919 0.056 1.698
41 0.706 0.916 0.148 1.770
42 0.621 0.936 0.473 2.030
43 1.239 2.954 0.005 4.198
44 1.247 2.936 0.009 4.192
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.247 2.935 0.009 4.191
48 1.235 2.946 0.008 4.189
49 1.247 2.932 0.009 4.188
50 1.246 2.933 0.009 4.189
51 1.244 2.940 0.010 4.194
52 1.246 2.935 0.009 4.191
53 1.247 2.933 0.009 4.189
54 1.247 2.932 0.009 4.188
55 1.248 2.932 0.009 4.189
56 1.238 2.965 0.005 4.208
57 1.247 2.932 0.009 4.188
58 1.247 2.933 0.009 4.189
59 0.136 0.006 0.000 0.142
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.136 0.006 0.000 0.142
63 0.150 0.006 0.000 0.156
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.146 0.006 0.000 0.152
67 0.135 0.006 0.000 0.141
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.135 0.006 0.000 0.141
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.204 0.017 0.002 0.222
74 1.009 2.031 0.008 3.049
75 1.474 3.751 0.006 5.230
76 1.476 3.753 0.006 5.235
77 1.475 3.743 0.006 5.224
78 1.472 3.754 0.005 5.230
79 1.471 3.854 0.014 5.338
80 1.499 3.585 0.002 5.086
--------------------------------------------------
tot 61.87 110.41 4.97 177.25
total amount of memory used by VASP MPI-rank0 810215. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9200. 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): 805.516
User time (sec): 803.788
System time (sec): 1.728
Elapsed time (sec): 805.620
Maximum memory used (kb): 1595912.
Average memory used (kb): N/A
Minor page faults: 171608
Major page faults: 0
Voluntary context switches: 8420