iterations/neb0_image06_iter15_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 11:22:52
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 0.308 0.063- 13 2.36 3 2.37 24 2.37 19 2.38
2 0.850 0.385 0.444- 12 2.35 25 2.35 4 2.35 18 2.37
3 0.099 0.307 0.192- 4 2.36 1 2.37 22 2.38 10 2.38
4 0.099 0.383 0.318- 9 2.34 2 2.35 23 2.36 3 2.36
5 0.858 0.542 0.437- 51 1.66 6 2.35 27 2.36 18 2.39
6 0.103 0.537 0.306- 44 1.68 5 2.35 26 2.35 9 2.35
7 0.847 0.459 0.066- 13 2.34 16 2.36 9 2.36 30 2.36
8 0.845 0.230 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 0.332 0.658 0.521- 76 1.58 78 1.65 43 1.67 74 1.73
12 0.849 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.849 0.384 0.939- 7 2.34 35 2.36 1 2.36 15 2.36
14 0.099 0.309 0.694- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.100 0.387 0.813- 13 2.36 33 2.36 14 2.36 20 2.38
16 0.850 0.537 0.949- 55 1.68 17 2.34 7 2.36 37 2.36
17 0.100 0.541 0.825- 48 1.64 16 2.34 36 2.36 20 2.41
18 0.851 0.464 0.561- 2 2.37 20 2.37 40 2.37 5 2.39
19 0.845 0.229 0.942- 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 2.38 17 2.41
21 0.095 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.349 0.308 0.063- 33 2.36 24 2.37 3 2.38 39 2.38
23 0.350 0.385 0.444- 32 2.35 25 2.35 4 2.36 38 2.37
24 0.599 0.308 0.192- 25 2.36 22 2.37 1 2.37 31 2.39
25 0.600 0.384 0.318- 30 2.33 23 2.35 2 2.35 24 2.36
26 0.352 0.539 0.433- 43 1.66 6 2.35 27 2.36 38 2.38
27 0.607 0.540 0.311- 52 1.68 26 2.36 5 2.36 30 2.37
28 0.353 0.459 0.068- 33 2.34 36 2.35 9 2.36 30 2.37
29 0.345 0.229 0.442- 45 1.69 10 2.36 31 2.36 32 2.39
30 0.601 0.460 0.197- 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 2.39
32 0.349 0.308 0.565- 23 2.35 34 2.37 14 2.37 29 2.39
33 0.350 0.384 0.940- 28 2.34 35 2.36 22 2.36 15 2.36
34 0.599 0.308 0.693- 35 2.36 32 2.37 12 2.37 41 2.39
35 0.600 0.386 0.812- 13 2.36 33 2.36 34 2.36 40 2.38
36 0.352 0.537 0.951- 47 1.68 37 2.35 28 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 0.351 0.463 0.562- 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 0.465 0.691- 38 2.37 18 2.37 35 2.38 37 2.39
41 0.595 0.230 0.815- 58 1.69 19 2.36 39 2.36 34 2.39
42 0.604 0.660 0.744- 75 1.60 77 1.60 56 1.63 74 1.74
43 0.347 0.592 0.523- 26 1.66 11 1.67
44 0.112 0.590 0.211- 59 1.01 6 1.68
45 0.334 0.178 0.541- 68 1.00 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.363 0.589 0.046- 62 1.01 36 1.68
48 0.121 0.601 0.771- 63 1.01 17 1.64
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 0.860 0.593 0.532- 66 0.98 5 1.66
52 0.615 0.591 0.210- 67 1.02 27 1.68
53 0.834 0.178 0.541- 60 1.01 8 1.69
54 0.584 0.178 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 1.63 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 0.013 0.594 0.150- 44 1.01
60 0.933 0.175 0.601- 53 1.01
61 0.183 0.174 0.156- 46 1.00
62 0.263 0.594 0.106- 47 1.01
63 0.067 0.627 0.713- 48 1.01
64 0.933 0.174 0.101- 57 1.00
65 0.184 0.176 0.654- 50 1.01
66 0.949 0.621 0.528- 51 0.98
67 0.514 0.595 0.150- 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 0.684 0.175 0.654- 58 1.01
73 0.441 0.749 0.649- 79 0.96
74 0.462 0.686 0.634- 11 1.73 42 1.74
75 0.800 0.678 0.720- 42 1.60
76 0.317 0.679 0.385- 11 1.58
77 0.546 0.681 0.877- 42 1.60
78 0.131 0.667 0.572- 11 1.65
79 0.434 0.787 0.663- 73 0.96
80 0.571 0.710 0.500-
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)
0.848937910 0.307551140 0.062921290
0.849503710 0.385242980 0.444448850
0.098820720 0.307333600 0.192484200
0.098993000 0.383402220 0.317693060
0.858361160 0.541961970 0.437116340
0.102779260 0.537499400 0.306185700
0.847414830 0.458881470 0.066412310
0.845276870 0.229662730 0.441999450
0.099297470 0.458462360 0.192034620
0.095118830 0.228910370 0.314021810
0.331854380 0.658072140 0.521311640
0.849332170 0.307973410 0.564950240
0.849280040 0.384225830 0.939046040
0.099077180 0.308861340 0.694076150
0.100085220 0.387228820 0.812703330
0.850428150 0.537191040 0.949123020
0.100392820 0.540754350 0.825022050
0.850896190 0.464138460 0.561448280
0.845314190 0.228890520 0.942464720
0.100129140 0.465180900 0.690567230
0.095424860 0.229967940 0.815063580
0.348940570 0.307556670 0.063035230
0.349611510 0.384726940 0.443626340
0.598990200 0.307708400 0.192422950
0.599959230 0.383822440 0.317877100
0.351766710 0.539236690 0.433104040
0.606732290 0.540220330 0.310904220
0.352548290 0.458696920 0.068046560
0.345109050 0.229361970 0.441828350
0.601097100 0.460234710 0.197439530
0.595237320 0.229213750 0.314113690
0.348613490 0.307650810 0.564882110
0.350414990 0.384301440 0.939551070
0.598926510 0.308277130 0.693236840
0.599753000 0.386324850 0.812199200
0.351516600 0.536946150 0.950991970
0.599378980 0.540338230 0.823217050
0.350759700 0.463109410 0.562429530
0.345366210 0.228899210 0.942617820
0.600916830 0.464651860 0.690931130
0.595276930 0.229638060 0.814957710
0.603640460 0.659874560 0.743874830
0.346820940 0.592348550 0.522500970
0.112479910 0.589661790 0.210513510
0.334266050 0.177946900 0.540748560
0.084006190 0.177186990 0.215965400
0.363069930 0.589207940 0.046361230
0.120932410 0.600881800 0.771192290
0.334184130 0.177338840 0.041087380
0.084382910 0.179254060 0.714227190
0.860390610 0.593092020 0.532452450
0.615319290 0.590701900 0.210425890
0.834078790 0.178331780 0.541139220
0.584387510 0.177548550 0.215880500
0.862641400 0.589814350 0.043648690
0.592435460 0.595437200 0.742484250
0.834278330 0.177345440 0.040973050
0.584172840 0.178780740 0.714524530
0.012599410 0.593815990 0.150043400
0.933308520 0.175077670 0.601332760
0.183033260 0.173683250 0.155837650
0.262587320 0.593738380 0.106378190
0.066691120 0.627040010 0.712801870
0.933256000 0.173836470 0.101159900
0.183870880 0.175599010 0.654365870
0.948622970 0.621232140 0.528189920
0.514111290 0.594510630 0.150467380
0.433329820 0.174622990 0.601017670
0.683367670 0.173997270 0.155715400
0.762953130 0.593801430 0.104946190
0.433249820 0.173885420 0.101205420
0.683539600 0.175363400 0.654476490
0.440936480 0.749032980 0.649342410
0.461900480 0.686116210 0.634100890
0.800171170 0.678486230 0.720070490
0.316815560 0.678820460 0.384556550
0.545905190 0.681002030 0.877072690
0.131472600 0.666733230 0.572161110
0.433991860 0.786539580 0.662517520
0.571207760 0.710437120 0.499985270
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)
0.84893791 0.30755114 0.06292129
0.84950371 0.38524298 0.44444885
0.09882072 0.30733360 0.19248420
0.09899300 0.38340222 0.31769306
0.85836116 0.54196197 0.43711634
0.10277926 0.53749940 0.30618570
0.84741483 0.45888147 0.06641231
0.84527687 0.22966273 0.44199945
0.09929747 0.45846236 0.19203462
0.09511883 0.22891037 0.31402181
0.33185438 0.65807214 0.52131164
0.84933217 0.30797341 0.56495024
0.84928004 0.38422583 0.93904604
0.09907718 0.30886134 0.69407615
0.10008522 0.38722882 0.81270333
0.85042815 0.53719104 0.94912302
0.10039282 0.54075435 0.82502205
0.85089619 0.46413846 0.56144828
0.84531419 0.22889052 0.94246472
0.10012914 0.46518090 0.69056723
0.09542486 0.22996794 0.81506358
0.34894057 0.30755667 0.06303523
0.34961151 0.38472694 0.44362634
0.59899020 0.30770840 0.19242295
0.59995923 0.38382244 0.31787710
0.35176671 0.53923669 0.43310404
0.60673229 0.54022033 0.31090422
0.35254829 0.45869692 0.06804656
0.34510905 0.22936197 0.44182835
0.60109710 0.46023471 0.19743953
0.59523732 0.22921375 0.31411369
0.34861349 0.30765081 0.56488211
0.35041499 0.38430144 0.93955107
0.59892651 0.30827713 0.69323684
0.59975300 0.38632485 0.81219920
0.35151660 0.53694615 0.95099197
0.59937898 0.54033823 0.82321705
0.35075970 0.46310941 0.56242953
0.34536621 0.22889921 0.94261782
0.60091683 0.46465186 0.69093113
0.59527693 0.22963806 0.81495771
0.60364046 0.65987456 0.74387483
0.34682094 0.59234855 0.52250097
0.11247991 0.58966179 0.21051351
0.33426605 0.17794690 0.54074856
0.08400619 0.17718699 0.21596540
0.36306993 0.58920794 0.04636123
0.12093241 0.60088180 0.77119229
0.33418413 0.17733884 0.04108738
0.08438291 0.17925406 0.71422719
0.86039061 0.59309202 0.53245245
0.61531929 0.59070190 0.21042589
0.83407879 0.17833178 0.54113922
0.58438751 0.17754855 0.21588050
0.86264140 0.58981435 0.04364869
0.59243546 0.59543720 0.74248425
0.83427833 0.17734544 0.04097305
0.58417284 0.17878074 0.71452453
0.01259941 0.59381599 0.15004340
0.93330852 0.17507767 0.60133276
0.18303326 0.17368325 0.15583765
0.26258732 0.59373838 0.10637819
0.06669112 0.62704001 0.71280187
0.93325600 0.17383647 0.10115990
0.18387088 0.17559901 0.65436587
0.94862297 0.62123214 0.52818992
0.51411129 0.59451063 0.15046738
0.43332982 0.17462299 0.60101767
0.68336767 0.17399727 0.15571540
0.76295313 0.59380143 0.10494619
0.43324982 0.17388542 0.10120542
0.68353960 0.17536340 0.65447649
0.44093648 0.74903298 0.64934241
0.46190048 0.68611621 0.63410089
0.80017117 0.67848623 0.72007049
0.31681556 0.67882046 0.38455655
0.54590519 0.68100203 0.87707269
0.13147260 0.66673323 0.57216111
0.43399186 0.78653958 0.66251752
0.57120776 0.71043712 0.49998527
position of ions in cartesian coordinates (Angst):
6.50549610 7.78910168 0.68189438
6.50983188 9.75674076 4.81660774
0.75727306 7.78359222 2.08600132
0.75859326 9.71012130 3.44292229
6.57770741 13.72583724 4.73714343
0.78760775 13.61281730 3.31821404
6.49382458 11.62172389 0.71972747
6.47744118 5.81648423 4.79006296
0.76092644 11.61110942 2.08112911
0.72890511 5.79742981 3.40313600
2.54303330 16.66646663 5.64958978
6.50851735 7.79979618 6.12251264
6.50811787 9.73098022 10.17668609
0.75923834 7.82228407 7.52188370
0.76696305 9.80703454 8.80747729
6.51691596 13.60500772 10.28589294
0.76932022 13.69525282 8.94097846
6.52050259 11.75486347 6.08456099
6.47772717 5.79692709 10.21373521
0.76729961 11.78126451 7.48385662
0.73125024 5.82421404 8.83305593
2.67396648 7.78924174 0.68312918
2.67910796 9.74367143 4.80769399
4.59012180 7.79308448 2.08533754
4.59754758 9.72076388 3.44491678
2.69562348 13.65681626 4.69366109
4.64945021 13.68172812 3.36934987
2.70161280 11.61704994 0.73743826
2.64460516 5.80886712 4.78820870
4.60626719 11.65599631 2.13970352
4.56136311 5.80511328 3.40413173
2.67146004 7.79162594 6.12177430
2.68526511 9.73289513 10.18215923
4.58963374 7.80748825 7.51278788
4.59596721 9.78414042 8.80201390
2.69370686 13.59880558 10.30614724
4.59310106 13.68471408 8.92141721
2.68790666 11.72880154 6.09519505
2.64657580 5.79714717 10.21539440
4.60488576 11.76786594 7.48780030
4.56166664 5.81585944 8.83190859
4.62575721 16.71211508 8.06156494
2.65772355 15.00193785 5.66247886
0.86194480 14.93389243 2.28138964
2.56151417 4.50671878 5.86023274
0.64374783 4.48747315 2.34047319
2.78224118 14.92239813 0.50242870
0.92671715 15.21805264 8.35761136
2.56088641 4.49131893 0.44527462
0.64663468 4.53982417 7.74026576
6.59325928 15.02076712 5.77032564
4.71525325 14.96023446 2.28044008
6.39162918 4.51646633 5.86446642
4.47821993 4.49663009 2.33955311
6.61050731 14.93775619 0.47303220
4.53989217 15.08016161 8.04649486
6.39315827 4.49148608 0.44403560
4.47657489 4.52783678 7.74348811
0.09655054 15.03910253 1.62605934
7.15203652 4.43405209 6.51679947
1.40260217 4.39873673 1.68885313
2.01223289 15.03713696 1.15284810
0.51106072 15.88054070 7.72481919
7.15163405 4.40261721 1.09629614
1.40902094 4.44725565 7.09153307
7.26939268 15.73344942 5.72413149
3.93968623 15.05669512 1.63065412
3.32064974 4.42253677 6.51338475
5.23671479 4.40668966 1.68752828
5.84658613 15.03873378 1.13732915
3.32003670 4.40385692 1.09678945
5.23803231 4.44128854 7.09273189
3.37894034 18.97015906 7.03709253
3.53958957 17.37671636 6.87191621
6.13179169 17.18347796 7.80359112
2.42778932 17.19194273 4.16753932
4.18332606 17.24719361 9.50506478
1.00748768 16.88581913 6.20065871
3.32572302 19.92005871 7.17987462
4.37722219 17.99267259 5.41847037
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 38281
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 38132
k-point 3 : 0.0000 0.0000 0.5000 plane waves: 38176
k-point 4 : 0.5000 0.0000 0.5000 plane waves: 38184
maximum and minimum number of plane-waves per node : 38281 38132
maximum number of plane-waves: 38281
maximum index in each direction:
IXMAX= 12 IYMAX= 41 IZMAX= 17
IXMIN= -12 IYMIN= -41 IZMIN= -18
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 50 to avoid them
WARNING: aliasing errors must be expected set NGY to 168 to avoid them
WARNING: aliasing errors must be expected set NGZ to 72 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 810216. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9201. kBytes
fftplans : 75476. kBytes
grid : 187729. kBytes
one-center: 245. kBytes
wavefun : 507565. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 25 NGY = 83 NGZ = 35
(NGX = 80 NGY =252 NGZ =108)
gives a total of 72625 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 326.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2352
Maximum index for augmentation-charges 4214 (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) : 0.2092867E+04 (-0.1160853E+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 = 23366.90778903
-Hartree energ DENC = -37548.43645135
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.97277442
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01733354
eigenvalues EBANDS = -535.68143439
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2092.86736414 eV
energy without entropy = 2092.85003061 energy(sigma->0) = 2092.86158630
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.2231995E+04 (-0.2143144E+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 = 23366.90778903
-Hartree energ DENC = -37548.43645135
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.97277442
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00476515
eigenvalues EBANDS = -2767.66402601
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.12779586 eV
energy without entropy = -139.13256101 energy(sigma->0) = -139.12938425
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.3235891E+03 (-0.3190030E+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 = 23366.90778903
-Hartree energ DENC = -37548.43645135
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.97277442
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02859007
eigenvalues EBANDS = -3091.21980050
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -462.71692558 eV
energy without entropy = -462.68833551 energy(sigma->0) = -462.70739556
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.1281542E+02 (-0.1277171E+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 = 23366.90778903
-Hartree energ DENC = -37548.43645135
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.97277442
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03168552
eigenvalues EBANDS = -3104.03212921
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.53234974 eV
energy without entropy = -475.50066422 energy(sigma->0) = -475.52178790
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2104
total energy-change (2. order) :-0.4516554E+00 (-0.4513674E+00)
number of electron 325.9999931 magnetization
augmentation part 12.2397597 magnetization
Broyden mixing:
rms(total) = 0.42857E+01 rms(broyden)= 0.42824E+01
rms(prec ) = 0.44835E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23366.90778903
-Hartree energ DENC = -37548.43645135
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.97277442
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03174012
eigenvalues EBANDS = -3104.48373001
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.98400513 eV
energy without entropy = -475.95226501 energy(sigma->0) = -475.97342509
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) : 0.2667694E+02 (-0.1622014E+02)
number of electron 325.9999893 magnetization
augmentation part 8.8515852 magnetization
Broyden mixing:
rms(total) = 0.31265E+01 rms(broyden)= 0.31235E+01
rms(prec ) = 0.33159E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7408
0.7408
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23366.90778903
-Hartree energ DENC = -37954.88272159
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.51932127
PAW double counting = 19873.74234931 -19204.93707686
entropy T*S EENTRO = 0.03222092
eigenvalues EBANDS = -2691.57081712
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -449.30706083 eV
energy without entropy = -449.33928175 energy(sigma->0) = -449.31780114
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.9281923E+00 (-0.1197831E+02)
number of electron 325.9999972 magnetization
augmentation part 9.3782945 magnetization
Broyden mixing:
rms(total) = 0.17624E+01 rms(broyden)= 0.17595E+01
rms(prec ) = 0.18901E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8732
1.2189 0.5275
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23366.90778903
-Hartree energ DENC = -37976.17452952
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.73758721
PAW double counting = 25138.81469711 -24469.12519597
entropy T*S EENTRO = -0.01476687
eigenvalues EBANDS = -2671.40632378
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -448.37886857 eV
energy without entropy = -448.36410171 energy(sigma->0) = -448.37394629
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2088
total energy-change (2. order) : 0.2614331E+01 (-0.1278216E+01)
number of electron 325.9999953 magnetization
augmentation part 9.0638386 magnetization
Broyden mixing:
rms(total) = 0.10060E+01 rms(broyden)= 0.10018E+01
rms(prec ) = 0.10439E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9685
1.4142 1.0273 0.4640
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23366.90778903
-Hartree energ DENC = -38020.61440818
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.86790643
PAW double counting = 30105.45719773 -29436.13064617
entropy T*S EENTRO = 0.00372762
eigenvalues EBANDS = -2628.13797814
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.76453747 eV
energy without entropy = -445.76826508 energy(sigma->0) = -445.76578001
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) : 0.6214703E+00 (-0.5972168E+00)
number of electron 325.9999935 magnetization
augmentation part 8.9822753 magnetization
Broyden mixing:
rms(total) = 0.72465E+00 rms(broyden)= 0.72322E+00
rms(prec ) = 0.75993E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9632
1.5750 0.5214 0.8783 0.8783
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23366.90778903
-Hartree energ DENC = -38039.03107218
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.14769679
PAW double counting = 32987.30050907 -32318.15823729
entropy T*S EENTRO = 0.01611583
eigenvalues EBANDS = -2611.20774260
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.14306714 eV
energy without entropy = -445.15918297 energy(sigma->0) = -445.14843909
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) : 0.3643549E+00 (-0.2768277E+00)
number of electron 325.9999951 magnetization
augmentation part 9.2557137 magnetization
Broyden mixing:
rms(total) = 0.25379E+00 rms(broyden)= 0.25013E+00
rms(prec ) = 0.26871E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0477
2.0896 1.0368 1.0368 0.5377 0.5377
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23366.90778903
-Hartree energ DENC = -38048.77839047
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.08349134
PAW double counting = 33803.03766047 -33133.49436424
entropy T*S EENTRO = -0.02359271
eigenvalues EBANDS = -2602.39317989
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.77871227 eV
energy without entropy = -444.75511956 energy(sigma->0) = -444.77084804
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) : 0.1405325E-01 (-0.4565690E-01)
number of electron 325.9999951 magnetization
augmentation part 9.2286228 magnetization
Broyden mixing:
rms(total) = 0.14079E+00 rms(broyden)= 0.14065E+00
rms(prec ) = 0.15029E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1253
2.3809 1.2871 0.9735 0.9735 0.5685 0.5685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23366.90778903
-Hartree energ DENC = -38063.69185877
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.74559163
PAW double counting = 34736.41470907 -34066.92440384
entropy T*S EENTRO = -0.02175560
eigenvalues EBANDS = -2589.07660476
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.76465903 eV
energy without entropy = -444.74290342 energy(sigma->0) = -444.75740716
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) : 0.2312647E-02 (-0.1644299E-01)
number of electron 325.9999949 magnetization
augmentation part 9.1608053 magnetization
Broyden mixing:
rms(total) = 0.78158E-01 rms(broyden)= 0.77808E-01
rms(prec ) = 0.80849E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1162
2.3356 1.8886 0.9460 0.9460 0.5244 0.5864 0.5864
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23366.90778903
-Hartree energ DENC = -38071.41569257
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.43997594
PAW double counting = 34991.30911929 -34321.82888777
entropy T*S EENTRO = -0.02047470
eigenvalues EBANDS = -2582.03604981
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.76234638 eV
energy without entropy = -444.74187168 energy(sigma->0) = -444.75552148
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.3328817E-02 (-0.2897198E-02)
number of electron 325.9999948 magnetization
augmentation part 9.1526959 magnetization
Broyden mixing:
rms(total) = 0.57986E-01 rms(broyden)= 0.57896E-01
rms(prec ) = 0.61429E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2050
2.4999 2.4999 0.9240 0.9240 0.5697 0.5697 0.8265 0.8265
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23366.90778903
-Hartree energ DENC = -38071.29769487
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.44684306
PAW double counting = 34829.41295085 -34159.87188280
entropy T*S EENTRO = -0.02172027
eigenvalues EBANDS = -2582.22383441
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.76567520 eV
energy without entropy = -444.74395493 energy(sigma->0) = -444.75843511
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.2624224E-02 (-0.2022956E-02)
number of electron 325.9999949 magnetization
augmentation part 9.1809034 magnetization
Broyden mixing:
rms(total) = 0.26441E-01 rms(broyden)= 0.26165E-01
rms(prec ) = 0.30451E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1852
2.4603 2.4603 0.9247 0.9247 1.0146 1.0146 0.5650 0.5650 0.7376
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23366.90778903
-Hartree energ DENC = -38070.96446643
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.43896554
PAW double counting = 34587.18371182 -33917.56949336
entropy T*S EENTRO = -0.02072848
eigenvalues EBANDS = -2582.62595176
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.76829942 eV
energy without entropy = -444.74757094 energy(sigma->0) = -444.76138993
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) :-0.1186451E-02 (-0.7260128E-03)
number of electron 325.9999948 magnetization
augmentation part 9.1715559 magnetization
Broyden mixing:
rms(total) = 0.21655E-01 rms(broyden)= 0.21452E-01
rms(prec ) = 0.24613E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1930
2.6971 2.3228 1.4407 1.0009 1.0009 0.8323 0.8323 0.5600 0.5600 0.6830
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23366.90778903
-Hartree energ DENC = -38071.14153490
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.49786748
PAW double counting = 34607.92400028 -33938.32495937
entropy T*S EENTRO = -0.02157079
eigenvalues EBANDS = -2582.49295181
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.76948587 eV
energy without entropy = -444.74791508 energy(sigma->0) = -444.76229561
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.1651892E-02 (-0.4340749E-03)
number of electron 325.9999949 magnetization
augmentation part 9.1821122 magnetization
Broyden mixing:
rms(total) = 0.17336E-01 rms(broyden)= 0.17162E-01
rms(prec ) = 0.20385E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1880
2.6327 2.2612 1.8690 0.9622 0.9622 0.8576 0.8576 0.9196 0.5464 0.5464
0.6533
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23366.90778903
-Hartree energ DENC = -38071.46365342
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.52745154
PAW double counting = 34600.83357477 -33931.22712706
entropy T*S EENTRO = -0.02052851
eigenvalues EBANDS = -2582.21051832
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.77113776 eV
energy without entropy = -444.75060926 energy(sigma->0) = -444.76429493
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.1041519E-02 (-0.1214925E-03)
number of electron 325.9999949 magnetization
augmentation part 9.1751107 magnetization
Broyden mixing:
rms(total) = 0.63037E-02 rms(broyden)= 0.61432E-02
rms(prec ) = 0.84188E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2344
2.7829 2.4134 2.0948 0.9790 0.9790 1.1160 1.1160 0.8138 0.8138 0.6214
0.5416 0.5416
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23366.90778903
-Hartree energ DENC = -38071.28731784
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.54069613
PAW double counting = 34608.42281705 -33938.82267063
entropy T*S EENTRO = -0.02100922
eigenvalues EBANDS = -2582.39435801
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.77217928 eV
energy without entropy = -444.75117007 energy(sigma->0) = -444.76517621
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.2634501E-02 (-0.1034723E-03)
number of electron 325.9999949 magnetization
augmentation part 9.1796441 magnetization
Broyden mixing:
rms(total) = 0.86106E-02 rms(broyden)= 0.85719E-02
rms(prec ) = 0.10218E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2682
3.1133 2.3942 2.3942 1.2724 0.9430 0.9430 0.9583 0.9583 0.9065 0.9065
0.6176 0.5394 0.5394
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23366.90778903
-Hartree energ DENC = -38070.87875394
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.54068343
PAW double counting = 34599.67329692 -33930.07009204
entropy T*S EENTRO = -0.02067434
eigenvalues EBANDS = -2582.80893706
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.77481378 eV
energy without entropy = -444.75413945 energy(sigma->0) = -444.76792234
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.1599311E-02 (-0.7465338E-04)
number of electron 325.9999949 magnetization
augmentation part 9.1759179 magnetization
Broyden mixing:
rms(total) = 0.49844E-02 rms(broyden)= 0.48868E-02
rms(prec ) = 0.56463E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3580
3.7940 2.5628 2.5628 1.5460 1.1597 1.1597 0.9939 0.9939 0.8778 0.8778
0.8035 0.6041 0.5380 0.5380
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23366.90778903
-Hartree energ DENC = -38070.56999499
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.55126590
PAW double counting = 34610.37127674 -33940.77113444
entropy T*S EENTRO = -0.02110461
eigenvalues EBANDS = -2583.12638494
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.77641310 eV
energy without entropy = -444.75530849 energy(sigma->0) = -444.76937823
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) :-0.1220556E-02 (-0.2968609E-04)
number of electron 325.9999949 magnetization
augmentation part 9.1759998 magnetization
Broyden mixing:
rms(total) = 0.31661E-02 rms(broyden)= 0.31645E-02
rms(prec ) = 0.35237E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4270
5.0353 2.5490 2.2145 2.2145 0.9698 0.9698 1.0898 0.9934 0.9934 0.9369
0.9369 0.8193 0.6055 0.5383 0.5383
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23366.90778903
-Hartree energ DENC = -38070.22773458
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.55068354
PAW double counting = 34615.56604685 -33945.96505065
entropy T*S EENTRO = -0.02104851
eigenvalues EBANDS = -2583.47019354
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.77763365 eV
energy without entropy = -444.75658515 energy(sigma->0) = -444.77061748
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1760
total energy-change (2. order) :-0.3047218E-03 (-0.1118604E-04)
number of electron 325.9999949 magnetization
augmentation part 9.1771824 magnetization
Broyden mixing:
rms(total) = 0.13629E-02 rms(broyden)= 0.13393E-02
rms(prec ) = 0.15271E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4616
5.9130 2.6444 2.3072 2.3072 1.1437 1.1437 0.9687 0.9687 1.0726 0.8874
0.8874 0.8511 0.5387 0.5387 0.6259 0.5870
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23366.90778903
-Hartree energ DENC = -38070.05728417
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.54798630
PAW double counting = 34611.65859486 -33942.05578768
entropy T*S EENTRO = -0.02093172
eigenvalues EBANDS = -2583.64017921
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.77793837 eV
energy without entropy = -444.75700666 energy(sigma->0) = -444.77096113
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1312
total energy-change (2. order) :-0.1321260E-03 (-0.1794928E-05)
number of electron 325.9999949 magnetization
augmentation part 9.1769271 magnetization
Broyden mixing:
rms(total) = 0.77300E-03 rms(broyden)= 0.76932E-03
rms(prec ) = 0.91726E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5322
6.7042 2.8249 2.3702 2.3702 1.2805 1.2805 1.3211 0.9737 0.9737 0.8917
0.8917 0.8767 0.8767 0.7291 0.5383 0.5383 0.6057
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23366.90778903
-Hartree energ DENC = -38069.92948821
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.54593908
PAW double counting = 34609.88830340 -33940.28534065
entropy T*S EENTRO = -0.02098896
eigenvalues EBANDS = -2583.76615840
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.77807050 eV
energy without entropy = -444.75708154 energy(sigma->0) = -444.77107418
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1288
total energy-change (2. order) :-0.1361366E-03 (-0.2198900E-05)
number of electron 325.9999949 magnetization
augmentation part 9.1771713 magnetization
Broyden mixing:
rms(total) = 0.56294E-03 rms(broyden)= 0.56154E-03
rms(prec ) = 0.62851E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5389
6.9586 2.8457 2.3273 2.2316 2.2316 1.1031 1.1031 0.9650 0.9650 1.0799
0.8775 0.8775 0.8879 0.7821 0.7821 0.5383 0.5383 0.6057
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23366.90778903
-Hartree energ DENC = -38069.79618012
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.54416534
PAW double counting = 34609.69708482 -33940.09420612
entropy T*S EENTRO = -0.02096902
eigenvalues EBANDS = -2583.89776479
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.77820664 eV
energy without entropy = -444.75723761 energy(sigma->0) = -444.77121696
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1056
total energy-change (2. order) :-0.4487675E-04 (-0.4641459E-06)
number of electron 325.9999949 magnetization
augmentation part 9.1772028 magnetization
Broyden mixing:
rms(total) = 0.40635E-03 rms(broyden)= 0.40541E-03
rms(prec ) = 0.45702E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5473
7.1554 2.9730 2.4306 2.2088 2.2088 1.2575 1.2575 0.9765 0.9765 1.0089
0.9173 0.9173 0.9408 0.9408 0.8276 0.5383 0.5383 0.6058 0.7187
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23366.90778903
-Hartree energ DENC = -38069.75394350
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.54462970
PAW double counting = 34610.43081196 -33940.82819041
entropy T*S EENTRO = -0.02095514
eigenvalues EBANDS = -2583.94026737
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.77825151 eV
energy without entropy = -444.75729637 energy(sigma->0) = -444.77126647
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1000
total energy-change (2. order) :-0.2782377E-04 (-0.6050151E-06)
number of electron 325.9999949 magnetization
augmentation part 9.1770261 magnetization
Broyden mixing:
rms(total) = 0.34560E-03 rms(broyden)= 0.34503E-03
rms(prec ) = 0.37989E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5421
7.3218 3.1387 2.5317 2.0633 2.0633 1.3837 1.3837 1.1123 1.1123 0.9681
0.9681 0.8942 0.8942 0.9793 0.5383 0.5383 0.6057 0.8197 0.7623 0.7623
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23366.90778903
-Hartree energ DENC = -38069.70872069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.54465799
PAW double counting = 34611.03972582 -33941.43721967
entropy T*S EENTRO = -0.02096233
eigenvalues EBANDS = -2583.98542369
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.77827934 eV
energy without entropy = -444.75731701 energy(sigma->0) = -444.77129189
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 968
total energy-change (2. order) :-0.1264677E-04 (-0.1415777E-06)
number of electron 325.9999949 magnetization
augmentation part 9.1770463 magnetization
Broyden mixing:
rms(total) = 0.19737E-03 rms(broyden)= 0.19730E-03
rms(prec ) = 0.22515E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5804
7.5996 3.3133 2.5364 2.3606 2.3606 1.2023 1.2023 1.4146 1.2446 1.2446
0.9714 0.9714 0.8913 0.8913 0.8773 0.8773 0.5383 0.5383 0.6057 0.7739
0.7739
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23366.90778903
-Hartree energ DENC = -38069.67244761
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.54400016
PAW double counting = 34610.88315931 -33941.28064327
entropy T*S EENTRO = -0.02096222
eigenvalues EBANDS = -2584.02106159
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.77829198 eV
energy without entropy = -444.75732976 energy(sigma->0) = -444.77130458
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1000
total energy-change (2. order) :-0.1613718E-04 (-0.2442156E-06)
number of electron 325.9999949 magnetization
augmentation part 9.1770969 magnetization
Broyden mixing:
rms(total) = 0.15463E-03 rms(broyden)= 0.15441E-03
rms(prec ) = 0.17187E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5822
7.7418 3.7177 2.6054 2.4332 1.9156 1.9156 1.1249 1.1249 1.2491 1.2491
0.9682 0.9682 0.8927 0.8927 0.5383 0.5383 0.6057 0.9222 0.9222 0.8527
0.8527 0.7778
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23366.90778903
-Hartree energ DENC = -38069.62301727
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.54340897
PAW double counting = 34610.44585326 -33940.84326263
entropy T*S EENTRO = -0.02096524
eigenvalues EBANDS = -2584.06998845
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.77830812 eV
energy without entropy = -444.75734288 energy(sigma->0) = -444.77131971
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.5130314E-05 (-0.4502726E-07)
number of electron 325.9999949 magnetization
augmentation part 9.1770969 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23366.90778903
-Hartree energ DENC = -38069.60648939
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.54352812
PAW double counting = 34610.50979780 -33940.90721979
entropy T*S EENTRO = -0.02096483
eigenvalues EBANDS = -2584.08662840
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.77831325 eV
energy without entropy = -444.75734842 energy(sigma->0) = -444.77132497
--------------------------------------------------------------------------------------------------------
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 -89.5672 2 -89.6050 3 -89.5677 4 -89.5872 5 -89.7874
6 -89.7435 7 -89.4404 8 -89.9175 9 -89.4575 10 -89.9104
11 -91.2553 12 -89.5425 13 -89.5895 14 -89.5569 15 -89.6507
16 -89.6755 17 -89.7244 18 -89.5646 19 -89.9025 20 -89.5763
21 -89.9129 22 -89.5658 23 -89.6206 24 -89.5695 25 -89.5712
26 -89.8844 27 -89.7744 28 -89.4246 29 -89.9195 30 -89.4526
31 -89.9133 32 -89.5456 33 -89.5937 34 -89.5499 35 -89.6354
36 -89.6619 37 -89.9066 38 -89.5986 39 -89.9024 40 -89.6182
41 -89.9144 42 -91.0676 43 -76.6646 44 -76.6128 45 -76.7083
46 -76.7108 47 -76.4974 48 -76.2138 49 -76.7103 50 -76.7103
51 -76.4409 52 -76.6031 53 -76.7041 54 -76.7108 55 -76.5427
56 -76.7955 57 -76.7113 58 -76.7046 59 -39.7766 60 -40.0170
61 -40.0478 62 -39.6706 63 -39.9683 64 -40.0449 65 -40.0186
66 -40.3487 67 -39.7023 68 -40.0256 69 -40.0450 70 -39.6798
71 -40.0468 72 -40.0139 73 -38.5175 74 -69.9621 75 -81.1921
76 -81.1117 77 -80.9783 78 -81.4503 79 -78.3070 80 -80.0516
E-fermi : -0.5217 XC(G=0): -5.5279 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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3 -25.1794 2.00000
4 -24.9790 2.00000
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160 -1.1848 2.00003
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183 2.3175 -0.00000
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200 3.3655 -0.00000
201 3.4083 -0.00000
202 3.4345 -0.00000
203 3.4604 -0.00000
204 3.4676 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.7527 2.00000
2 -25.5054 2.00000
3 -25.1787 2.00000
4 -24.9785 2.00000
5 -23.3241 2.00000
6 -22.6664 2.00000
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8 -21.2868 2.00000
9 -21.2557 2.00000
10 -21.2539 2.00000
11 -21.2080 2.00000
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13 -20.8586 2.00000
14 -20.7077 2.00000
15 -20.6316 2.00000
16 -20.5955 2.00000
17 -20.5934 2.00000
18 -20.5557 2.00000
19 -20.5530 2.00000
20 -20.3870 2.00000
21 -20.3538 2.00000
22 -20.2764 2.00000
23 -16.2086 2.00000
24 -11.5759 2.00000
25 -11.5693 2.00000
26 -10.9823 2.00000
27 -10.9646 2.00000
28 -10.8728 2.00000
29 -10.6951 2.00000
30 -10.5872 2.00000
31 -10.5733 2.00000
32 -10.5617 2.00000
33 -10.4336 2.00000
34 -10.3485 2.00000
35 -10.3221 2.00000
36 -10.1733 2.00000
37 -10.0647 2.00000
38 -10.0408 2.00000
39 -10.0299 2.00000
40 -9.7473 2.00000
41 -9.5634 2.00000
42 -9.5102 2.00000
43 -9.3792 2.00000
44 -9.3463 2.00000
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46 -9.1969 2.00000
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55 -8.1934 2.00000
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66 -7.2080 2.00000
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69 -6.8879 2.00000
70 -6.6478 2.00000
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72 -6.4954 2.00000
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74 -6.4115 2.00000
75 -6.2503 2.00000
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77 -6.1237 2.00000
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80 -5.9460 2.00000
81 -5.9050 2.00000
82 -5.7485 2.00000
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85 -5.6428 2.00000
86 -5.5588 2.00000
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90 -5.3242 2.00000
91 -5.2718 2.00000
92 -5.2432 2.00000
93 -5.1947 2.00000
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95 -5.1143 2.00000
96 -5.1009 2.00000
97 -5.0849 2.00000
98 -5.0658 2.00000
99 -4.9537 2.00000
100 -4.9189 2.00000
101 -4.8648 2.00000
102 -4.8406 2.00000
103 -4.7548 2.00000
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106 -4.6333 2.00000
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125 -3.7173 2.00000
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k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
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3 -25.1790 2.00000
4 -24.9787 2.00000
5 -23.3243 2.00000
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k-point 4 : 0.5000 0.0000 0.5000
band No. band energies occupation
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 29431.37505-35024.59992 28960.06701 165.53260 -58.32071 2.30760
Hartree 33879.49977-28720.79369 32910.82816 85.17556 -27.54380 16.97857
E(xc) -1328.10991 -1329.11929 -1327.07889 0.30643 -0.09844 -0.11086
Local -67578.39388 59481.43905-66090.25457 -246.27460 74.24144 -29.37865
n-local 896.70196 905.06975 910.71341 0.90230 -2.35248 1.34055
augment -22.84418 -20.26334 -24.91188 -0.64171 1.21503 1.88219
Kinetic 4574.23394 4543.13413 4494.69959 -5.51667 13.50912 5.82909
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9805898 -20.5766566 -21.3805150 -0.5160919 0.6501688 -1.1515099
in kB -2.2704857 -15.6744162 -16.2867611 -0.3931367 0.4952708 -0.8771710
external PRESSURE = -11.4105543 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
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length of vectors
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-.412E+02 0.109E+03 0.304E+02 0.465E+02 -.110E+03 -.351E+02 -.527E+01 0.833E+00 0.465E+01 -.156E-05 0.114E-03 -.164E-05
0.719E+01 -.567E+02 -.288E+01 -.690E+01 0.494E+02 0.186E+01 -.400E+00 0.735E+01 0.114E+01 0.644E-04 -.250E-03 -.116E-03
0.444E+02 -.498E+03 -.877E+02 -.517E+02 0.509E+03 0.948E+02 0.737E+01 -.114E+02 -.756E+01 0.474E-03 -.186E-04 -.672E-03
-.210E+03 -.782E+03 -.819E+02 0.254E+03 0.798E+03 0.741E+02 -.441E+02 -.158E+02 0.780E+01 -.470E-03 -.205E-03 -.901E-03
0.626E+02 -.776E+03 0.362E+03 -.656E+02 0.794E+03 -.409E+03 0.276E+01 -.182E+02 0.468E+02 0.555E-03 -.988E-04 0.118E-02
0.523E+02 -.793E+03 -.329E+03 -.658E+02 0.810E+03 0.372E+03 0.137E+02 -.170E+02 -.435E+02 -.256E-03 -.344E-03 -.122E-02
0.186E+03 -.749E+03 0.824E+00 -.221E+03 0.760E+03 0.118E+02 0.354E+02 -.109E+02 -.128E+02 0.422E-03 0.184E-04 0.131E-03
0.419E+02 -.864E+03 -.700E+02 -.445E+02 0.913E+03 0.770E+02 0.250E+01 -.485E+02 -.688E+01 0.185E-03 -.140E-02 -.485E-03
-.211E+03 -.837E+03 0.270E+03 0.223E+03 0.848E+03 -.282E+03 -.115E+02 -.117E+02 0.125E+02 -.640E-03 -.894E-03 0.133E-02
-----------------------------------------------------------------------------------------------
-.914E+02 0.475E+02 0.339E+02 -.568E-13 0.568E-12 0.568E-13 0.914E+02 -.475E+02 -.338E+02 0.340E-03 0.581E-02 -.126E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50550 7.78910 0.68189 0.000663 0.001933 -0.015743
6.50983 9.75674 4.81661 -0.005036 -0.000488 0.002557
0.75727 7.78359 2.08600 0.002446 -0.005544 0.012851
0.75859 9.71012 3.44292 -0.006529 0.002087 -0.009990
6.57771 13.72584 4.73714 -0.067971 -0.147845 -0.050567
0.78761 13.61282 3.31821 0.019725 -0.077625 0.074835
6.49382 11.62172 0.71973 0.006802 -0.009114 -0.032100
6.47744 5.81648 4.79006 0.003089 -0.002489 0.016964
0.76093 11.61111 2.08113 -0.007554 0.015124 0.001414
0.72891 5.79743 3.40314 0.001321 -0.001243 -0.018832
2.54303 16.66647 5.64959 -0.185941 -0.968627 0.794303
6.50852 7.79980 6.12251 0.003706 -0.006599 -0.012830
6.50812 9.73098 10.17669 0.005624 0.010621 0.018952
0.75924 7.82228 7.52188 0.000512 -0.013970 0.014272
0.76696 9.80703 8.80748 -0.009754 -0.031632 0.009201
6.51692 13.60501 10.28589 -0.019378 -0.058393 -0.019692
0.76932 13.69525 8.94098 0.007697 0.235022 -0.131082
6.52050 11.75486 6.08456 -0.004486 -0.000281 -0.031229
6.47773 5.79693 10.21374 0.003374 0.000804 0.016354
0.76730 11.78126 7.48386 -0.011883 0.092936 0.101893
0.73125 5.82421 8.83306 0.001931 -0.003165 -0.020463
2.67397 7.78924 0.68313 0.003576 -0.003490 -0.014384
2.67911 9.74367 4.80769 0.000869 0.025497 0.015168
4.59012 7.79308 2.08534 0.003364 0.002182 0.021966
4.59755 9.72076 3.44492 0.007024 -0.029607 0.011517
2.69562 13.65682 4.69366 0.107698 -0.063227 -0.118606
4.64945 13.68173 3.36935 -0.018308 -0.124937 0.034101
2.70161 11.61705 0.73744 -0.002733 0.033814 -0.040160
2.64461 5.80887 4.78821 0.001688 0.006173 0.023503
4.60627 11.65600 2.13970 0.018956 -0.047843 -0.056447
4.56136 5.80511 3.40413 0.001705 0.005881 -0.022846
2.67146 7.79163 6.12177 0.003589 -0.001267 -0.024684
2.68527 9.73290 10.18216 -0.006439 0.010397 0.024872
4.58963 7.80749 7.51279 0.000486 0.000865 0.023406
4.59597 9.78414 8.80201 0.002194 0.011539 -0.021146
2.69371 13.59881 10.30615 -0.081746 -0.092054 -0.001030
4.59310 13.68471 8.92142 -0.048493 -0.398893 0.196345
2.68791 11.72880 6.09520 -0.010557 0.068893 -0.030954
2.64658 5.79715 10.21539 0.000976 -0.000010 0.017107
4.60489 11.76787 7.48780 0.010792 0.013588 0.090897
4.56167 5.81586 8.83191 0.002163 -0.003498 -0.022257
4.62576 16.71212 8.06156 -0.019293 -0.158363 -0.097965
2.65772 15.00194 5.66248 0.156470 1.177676 -0.114200
0.86194 14.93389 2.28139 -0.057384 0.103420 -0.074729
2.56151 4.50672 5.86023 0.003012 0.002416 -0.008903
0.64375 4.48747 2.34047 -0.000246 -0.000990 0.008720
2.78224 14.92240 0.50243 -0.021844 0.053397 0.101924
0.92672 15.21805 8.35761 -0.118779 0.946163 -0.731363
2.56089 4.49132 0.44527 -0.000132 -0.004158 -0.008831
0.64663 4.53982 7.74027 0.000738 -0.004479 0.005997
6.59326 15.02077 5.77033 0.081485 0.194562 0.043023
4.71525 14.96023 2.28044 -0.091104 0.107504 -0.033385
6.39163 4.51647 5.86447 0.001992 -0.000774 -0.009897
4.47822 4.49663 2.33955 0.000991 0.001345 0.009228
6.61051 14.93776 0.47303 -0.140410 0.065765 0.162633
4.53989 15.08016 8.04649 0.105197 0.681036 -0.077093
6.39316 4.49149 0.44404 -0.000175 -0.001864 -0.009918
4.47657 4.52784 7.74349 0.001557 -0.005957 0.008957
0.09655 15.03910 1.62606 0.035820 -0.036479 0.024554
7.15204 4.43405 6.51680 0.002062 0.008406 -0.000796
1.40260 4.39874 1.68885 0.002051 0.007120 -0.000814
2.01223 15.03714 1.15285 0.082295 -0.034182 -0.094214
0.51106 15.88054 7.72482 0.326634 -1.234354 0.930238
7.15163 4.40262 1.09630 0.002229 0.005086 -0.000704
1.40902 4.44726 7.09153 0.000127 0.006285 0.000206
7.26939 15.73345 5.72413 -0.222734 -0.157827 -0.146511
3.93969 15.05670 1.63065 0.050763 -0.057894 0.080684
3.32065 4.42254 6.51338 0.003833 0.009778 -0.002295
5.23671 4.40669 1.68753 0.001880 0.008431 0.000120
5.84659 15.03873 1.13733 0.119659 -0.009575 -0.114367
3.32004 4.40386 1.09679 0.000108 0.006980 0.000635
5.23803 4.44129 7.09273 0.002070 0.004295 -0.000390
3.37894 18.97016 7.03709 -0.113168 0.032710 0.119003
3.53959 17.37672 6.87192 0.027735 -0.239609 -0.474126
6.13179 17.18348 7.80359 -0.305182 -0.041338 0.058396
2.42779 17.19194 4.16754 -0.172793 -0.016157 -0.389713
4.18333 17.24719 9.50506 0.119713 -0.101890 -0.401924
1.00749 16.88582 6.20066 0.135335 0.159831 -0.144589
3.32572 19.92006 7.17987 -0.081291 0.565204 0.138255
4.37722 17.99267 5.41847 0.345619 -0.487036 0.416720
-----------------------------------------------------------------------------------
total drift: 0.051662 0.024642 0.071957
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.7783132512 eV
energy without entropy= -444.7573484210 energy(sigma->0) = -444.77132497
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 11.4 %
volume of typ 2: 1.2 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.724 0.926 0.057 1.706
2 0.723 0.928 0.061 1.712
3 0.724 0.926 0.057 1.707
4 0.723 0.932 0.062 1.718
5 0.704 0.923 0.163 1.791
6 0.708 0.933 0.153 1.794
7 0.725 0.939 0.059 1.724
8 0.706 0.915 0.148 1.769
9 0.725 0.940 0.060 1.725
10 0.706 0.917 0.148 1.771
11 0.617 0.911 0.454 1.982
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 0.920 0.060 1.703
16 0.711 0.931 0.152 1.793
17 0.703 0.915 0.175 1.793
18 0.725 0.922 0.056 1.704
19 0.706 0.918 0.148 1.772
20 0.725 0.918 0.055 1.699
21 0.706 0.915 0.148 1.770
22 0.724 0.926 0.057 1.707
23 0.723 0.928 0.061 1.712
24 0.724 0.925 0.057 1.706
25 0.723 0.934 0.063 1.719
26 0.706 0.918 0.163 1.787
27 0.709 0.922 0.152 1.783
28 0.725 0.940 0.059 1.724
29 0.706 0.915 0.148 1.769
30 0.726 0.937 0.059 1.722
31 0.706 0.916 0.148 1.770
32 0.725 0.928 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 1.706
36 0.710 0.928 0.152 1.790
37 0.705 0.919 0.166 1.790
38 0.724 0.924 0.057 1.704
39 0.706 0.918 0.148 1.772
40 0.724 0.918 0.055 1.698
41 0.706 0.916 0.148 1.770
42 0.622 0.936 0.472 2.030
43 1.239 2.952 0.005 4.197
44 1.247 2.936 0.009 4.192
45 1.247 2.932 0.009 4.188
46 1.247 2.931 0.009 4.187
47 1.247 2.935 0.009 4.191
48 1.233 2.953 0.007 4.193
49 1.247 2.931 0.009 4.187
50 1.246 2.933 0.009 4.188
51 1.244 2.942 0.010 4.196
52 1.246 2.935 0.009 4.191
53 1.247 2.932 0.009 4.188
54 1.247 2.931 0.009 4.187
55 1.247 2.932 0.009 4.188
56 1.238 2.969 0.005 4.212
57 1.247 2.932 0.009 4.188
58 1.247 2.932 0.009 4.188
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 0.136 0.005 0.000 0.141
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 0.138 0.007 0.001 0.146
74 1.017 2.027 0.009 3.053
75 1.474 3.747 0.006 5.227
76 1.476 3.752 0.006 5.234
77 1.476 3.741 0.006 5.222
78 1.471 3.754 0.004 5.230
79 1.471 3.753 0.007 5.231
80 1.499 3.598 0.003 5.100
--------------------------------------------------
tot 61.80 110.30 4.98 177.08
total amount of memory used by VASP MPI-rank0 810216. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9201. kBytes
fftplans : 75476. kBytes
grid : 187729. kBytes
one-center: 245. kBytes
wavefun : 507565. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 771.988
User time (sec): 770.296
System time (sec): 1.692
Elapsed time (sec): 772.086
Maximum memory used (kb): 1574356.
Average memory used (kb): N/A
Minor page faults: 168633
Major page faults: 0
Voluntary context switches: 9222