iterations/neb0_image06_iter12_OUTCAR.out output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.19 10:40:00
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 24 2.37 3 2.37 19 2.38
2 0.849 0.385 0.444- 12 2.35 25 2.35 4 2.35 18 2.37
3 0.099 0.307 0.193- 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 1.67 6 2.35 27 2.36 18 2.38
6 0.103 0.537 0.306- 44 1.68 26 2.35 5 2.35 9 2.35
7 0.848 0.459 0.066- 13 2.34 16 2.35 9 2.36 30 2.37
8 0.845 0.230 0.442- 53 1.69 10 2.36 31 2.37 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 0.657 0.523- 78 1.61 76 1.61 43 1.65 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 2.35 15 2.36 1 2.36
14 0.099 0.309 0.694- 15 2.37 32 2.37 12 2.37 21 2.39
15 0.100 0.387 0.813- 13 2.36 33 2.36 14 2.37 20 2.38
16 0.851 0.537 0.949- 55 1.69 17 2.33 7 2.35 37 2.37
17 0.101 0.539 0.826- 48 1.73 16 2.33 36 2.35 20 2.36
18 0.851 0.464 0.561- 2 2.37 20 2.37 40 2.38 5 2.38
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- 17 2.36 18 2.37 38 2.37 15 2.38
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 2.36
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 2.34 23 2.35 2 2.35 24 2.36
26 0.352 0.539 0.433- 43 1.68 6 2.35 27 2.35 38 2.37
27 0.606 0.540 0.311- 52 1.69 26 2.35 5 2.36 30 2.37
28 0.352 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 0.198- 25 2.34 7 2.37 28 2.37 27 2.37
31 0.595 0.229 0.314- 54 1.69 29 2.36 8 2.37 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 0.939- 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 2.35 33 2.36 34 2.36 40 2.38
36 0.351 0.537 0.951- 47 1.69 28 2.35 17 2.35 37 2.36
37 0.600 0.540 0.823- 56 1.67 36 2.36 16 2.37 40 2.39
38 0.351 0.463 0.562- 23 2.36 40 2.37 26 2.37 20 2.37
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 2.38 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 0.603 0.660 0.744- 75 1.58 77 1.59 56 1.61 74 1.75
43 0.342 0.592 0.525- 11 1.65 26 1.68
44 0.113 0.590 0.210- 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 0.047- 62 1.01 36 1.69
48 0.117 0.602 0.768- 63 0.94 17 1.73
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 0.861 0.593 0.533- 66 0.98 5 1.67
52 0.616 0.591 0.210- 67 1.02 27 1.69
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 0.862 0.590 0.044- 70 1.01 16 1.69
56 0.593 0.596 0.742- 42 1.61 37 1.67
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 0.107- 47 1.01
63 0.069 0.627 0.714- 48 0.94
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 0.529- 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 1.01
71 0.433 0.174 0.101- 49 1.00
72 0.684 0.175 0.654- 58 1.01
73 0.442 0.750 0.649- 79 0.89
74 0.461 0.687 0.636- 11 1.73 42 1.75
75 0.798 0.678 0.721- 42 1.58
76 0.317 0.680 0.385- 11 1.61
77 0.547 0.681 0.877- 42 1.59
78 0.138 0.666 0.571- 11 1.61
79 0.434 0.785 0.662- 73 0.89
80 0.567 0.711 0.498-
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)
0.848922090 0.307551310 0.062881060
0.849473320 0.385261010 0.444409430
0.098809320 0.307343410 0.192506500
0.099045380 0.383393000 0.317740900
0.858278030 0.541748040 0.436714020
0.102867990 0.537454630 0.306327130
0.847511630 0.458855890 0.066296710
0.845268830 0.229656660 0.442015090
0.099267080 0.458462290 0.192158120
0.095117340 0.228910430 0.314002020
0.333961610 0.657130780 0.522805900
0.849322670 0.307982290 0.564927640
0.849284450 0.384201340 0.938966470
0.099069690 0.308873820 0.694100930
0.100104840 0.387282670 0.812751340
0.851290970 0.537133190 0.949182740
0.100568930 0.538804510 0.825981890
0.850925850 0.464177780 0.561306070
0.845293840 0.228887910 0.942485950
0.100274530 0.465490500 0.690962750
0.095405880 0.229962220 0.815063750
0.348923290 0.307560460 0.062996940
0.349668180 0.384719210 0.443638150
0.598982040 0.307702550 0.192433110
0.599938310 0.383818220 0.317834070
0.351598340 0.538740110 0.432780980
0.606452090 0.540423850 0.311490950
0.352488780 0.458648470 0.067954740
0.345086730 0.229354000 0.441867880
0.601103060 0.460362570 0.197677280
0.595219400 0.229209020 0.314090650
0.348598540 0.307641600 0.564849920
0.350443820 0.384282100 0.939458560
0.598905510 0.308280920 0.693253100
0.599779690 0.386320060 0.812220700
0.351479410 0.536828670 0.951200970
0.599528980 0.540264750 0.822617140
0.350715360 0.463091120 0.562101270
0.345353940 0.228899720 0.942636520
0.600860720 0.464608980 0.690969770
0.595261120 0.229640180 0.814941260
0.603375020 0.659892920 0.744423730
0.342346410 0.592168410 0.524893950
0.112668310 0.589688230 0.210276200
0.334255460 0.177943970 0.540750510
0.084016450 0.177201060 0.215971530
0.362919980 0.589349870 0.046582870
0.116951170 0.602306510 0.768081020
0.334203760 0.177360270 0.041084810
0.084405700 0.179272780 0.714234750
0.861076230 0.593238650 0.532812960
0.615989940 0.590634670 0.209612760
0.834078560 0.178341140 0.541146580
0.584392370 0.177555890 0.215879320
0.862327790 0.589929110 0.043935670
0.592703560 0.596222010 0.742007610
0.834291960 0.177362060 0.040969170
0.584178590 0.178802770 0.714533520
0.012533190 0.593875460 0.149998730
0.933297720 0.175068190 0.601337000
0.183022960 0.173675840 0.155836590
0.262520990 0.593772040 0.106571910
0.069430160 0.627239890 0.713794720
0.933245720 0.173832910 0.101168720
0.183860100 0.175595840 0.654365200
0.949044430 0.621366070 0.529052300
0.514055800 0.594606880 0.150376130
0.433303790 0.174612760 0.601024600
0.683361470 0.173990240 0.155712090
0.762953700 0.593829720 0.105097630
0.433247800 0.173878750 0.101204310
0.683523440 0.175362380 0.654476950
0.442254600 0.749882330 0.648949880
0.460685110 0.686841950 0.635686660
0.798195370 0.678086820 0.720576440
0.317404730 0.680135240 0.384842760
0.546547010 0.680806280 0.876680540
0.137864970 0.666075630 0.570591830
0.434349380 0.784576650 0.661594680
0.566707370 0.711091850 0.497514370
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)
0.84892209 0.30755131 0.06288106
0.84947332 0.38526101 0.44440943
0.09880932 0.30734341 0.19250650
0.09904538 0.38339300 0.31774090
0.85827803 0.54174804 0.43671402
0.10286799 0.53745463 0.30632713
0.84751163 0.45885589 0.06629671
0.84526883 0.22965666 0.44201509
0.09926708 0.45846229 0.19215812
0.09511734 0.22891043 0.31400202
0.33396161 0.65713078 0.52280590
0.84932267 0.30798229 0.56492764
0.84928445 0.38420134 0.93896647
0.09906969 0.30887382 0.69410093
0.10010484 0.38728267 0.81275134
0.85129097 0.53713319 0.94918274
0.10056893 0.53880451 0.82598189
0.85092585 0.46417778 0.56130607
0.84529384 0.22888791 0.94248595
0.10027453 0.46549050 0.69096275
0.09540588 0.22996222 0.81506375
0.34892329 0.30756046 0.06299694
0.34966818 0.38471921 0.44363815
0.59898204 0.30770255 0.19243311
0.59993831 0.38381822 0.31783407
0.35159834 0.53874011 0.43278098
0.60645209 0.54042385 0.31149095
0.35248878 0.45864847 0.06795474
0.34508673 0.22935400 0.44186788
0.60110306 0.46036257 0.19767728
0.59521940 0.22920902 0.31409065
0.34859854 0.30764160 0.56484992
0.35044382 0.38428210 0.93945856
0.59890551 0.30828092 0.69325310
0.59977969 0.38632006 0.81222070
0.35147941 0.53682867 0.95120097
0.59952898 0.54026475 0.82261714
0.35071536 0.46309112 0.56210127
0.34535394 0.22889972 0.94263652
0.60086072 0.46460898 0.69096977
0.59526112 0.22964018 0.81494126
0.60337502 0.65989292 0.74442373
0.34234641 0.59216841 0.52489395
0.11266831 0.58968823 0.21027620
0.33425546 0.17794397 0.54075051
0.08401645 0.17720106 0.21597153
0.36291998 0.58934987 0.04658287
0.11695117 0.60230651 0.76808102
0.33420376 0.17736027 0.04108481
0.08440570 0.17927278 0.71423475
0.86107623 0.59323865 0.53281296
0.61598994 0.59063467 0.20961276
0.83407856 0.17834114 0.54114658
0.58439237 0.17755589 0.21587932
0.86232779 0.58992911 0.04393567
0.59270356 0.59622201 0.74200761
0.83429196 0.17736206 0.04096917
0.58417859 0.17880277 0.71453352
0.01253319 0.59387546 0.14999873
0.93329772 0.17506819 0.60133700
0.18302296 0.17367584 0.15583659
0.26252099 0.59377204 0.10657191
0.06943016 0.62723989 0.71379472
0.93324572 0.17383291 0.10116872
0.18386010 0.17559584 0.65436520
0.94904443 0.62136607 0.52905230
0.51405580 0.59460688 0.15037613
0.43330379 0.17461276 0.60102460
0.68336147 0.17399024 0.15571209
0.76295370 0.59382972 0.10509763
0.43324780 0.17387875 0.10120431
0.68352344 0.17536238 0.65447695
0.44225460 0.74988233 0.64894988
0.46068511 0.68684195 0.63568666
0.79819537 0.67808682 0.72057644
0.31740473 0.68013524 0.38484276
0.54654701 0.68080628 0.87668054
0.13786497 0.66607563 0.57059183
0.43434938 0.78457665 0.66159468
0.56670737 0.71109185 0.49751437
position of ions in cartesian coordinates (Angst):
6.50537487 7.78910599 0.68145840
6.50959900 9.75719739 4.81618054
0.75718570 7.78384067 2.08624299
0.75899465 9.70988780 3.44344075
6.57707037 13.72041921 4.73278338
0.78828769 13.61168345 3.31974675
6.49456637 11.62107604 0.71847468
6.47737957 5.81633050 4.79023245
0.76069356 11.61110765 2.08246751
0.72889369 5.79743133 3.40292153
2.55918121 16.64262556 5.66578347
6.50844455 7.80002107 6.12226772
6.50815167 9.73035998 10.17582377
0.75918094 7.82260014 7.52215224
0.76711340 9.80839836 8.80799759
6.52352783 13.60354260 10.28654014
0.77066977 13.64587078 8.95138050
6.52072988 11.75585929 6.08301982
6.47757123 5.79686099 10.21396529
0.76841375 11.78910550 7.48814297
0.73110480 5.82406918 8.83305778
2.67383406 7.78933772 0.68271422
2.67954223 9.74347566 4.80782198
4.59005927 7.79293632 2.08544765
4.59738726 9.72065700 3.44445045
2.69433324 13.64423977 4.69016000
4.64730301 13.68688251 3.37570841
2.70115677 11.61582288 0.73644319
2.64443412 5.80866527 4.78863710
4.60631286 11.65923452 2.14228008
4.56122578 5.80499348 3.40388204
2.67134547 7.79139269 6.12142544
2.68548604 9.73240532 10.18115667
4.58947281 7.80758424 7.51296409
4.59617174 9.78401910 8.80224690
2.69342187 13.59583026 10.30841222
4.59425053 13.68285311 8.91491583
2.68756688 11.72833832 6.09163761
2.64648178 5.79716009 10.21559705
4.60445578 11.76677995 7.48821905
4.56154549 5.81591313 8.83173032
4.62372312 16.71258007 8.06751351
2.62343477 14.99737559 5.68841221
0.86338853 14.93456205 2.27881785
2.56143302 4.50664457 5.86025387
0.64382646 4.48782949 2.34053962
2.78109210 14.92599268 0.50483067
0.89620851 15.25413513 8.32389371
2.56103683 4.49186167 0.44524677
0.64680932 4.54029828 7.74034769
6.59851326 15.02448070 5.77423258
4.72039251 14.95853178 2.27162798
6.39162741 4.51670338 5.86454619
4.47825717 4.49681598 2.33954032
6.60810409 14.94066263 0.47614228
4.54194665 15.10003787 8.04132939
6.39326272 4.49190700 0.44399355
4.47661895 4.52839471 7.74358553
0.09604309 15.04060868 1.62557524
7.15195376 4.43381199 6.51684542
1.40252324 4.39854906 1.68884164
2.01172460 15.03798944 1.15494750
0.53205026 15.88560290 7.73557897
7.15155528 4.40252705 1.09639172
1.40893833 4.44717536 7.09152581
7.27262237 15.73684136 5.73347733
3.93926100 15.05913276 1.62966522
3.32045027 4.42227768 6.51345986
5.23666728 4.40651162 1.68749240
5.84659050 15.03945025 1.13897034
3.32002122 4.40368800 1.09677742
5.23790847 4.44126271 7.09273687
3.38904123 18.99166987 7.03283858
3.53027607 17.39509659 6.88910161
6.11665094 17.17336242 7.80907423
2.43230419 17.22524112 4.17064105
4.18824439 17.24223601 9.50081495
1.05647305 16.86916462 6.18365202
3.32846273 19.87034515 7.16987356
4.34273525 18.00925441 5.39169258
--------------------------------------------------------------------------------------------------------
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 810225. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9210. 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 2360
Maximum index for augmentation-charges 4209 (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) : 0.2096367E+04 (-0.1161130E+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 = 23400.30854535
-Hartree energ DENC = -37576.36009947
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.16363346
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.02182183
eigenvalues EBANDS = -537.85390636
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2096.36734770 eV
energy without entropy = 2096.34552588 energy(sigma->0) = 2096.36007376
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.2233446E+04 (-0.2143339E+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 = 23400.30854535
-Hartree energ DENC = -37576.36009947
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.16363346
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00403249
eigenvalues EBANDS = -2771.28195798
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -137.07849326 eV
energy without entropy = -137.08252574 energy(sigma->0) = -137.07983742
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.3256441E+03 (-0.3206671E+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 = 23400.30854535
-Hartree energ DENC = -37576.36009947
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.16363346
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03184395
eigenvalues EBANDS = -3096.89018684
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -462.72259855 eV
energy without entropy = -462.69075460 energy(sigma->0) = -462.71198390
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.1283652E+02 (-0.1279531E+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 = 23400.30854535
-Hartree energ DENC = -37576.36009947
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.16363346
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03109529
eigenvalues EBANDS = -3109.72745496
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.55911801 eV
energy without entropy = -475.52802272 energy(sigma->0) = -475.54875291
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2088
total energy-change (2. order) :-0.4268840E+00 (-0.4266283E+00)
number of electron 325.9999774 magnetization
augmentation part 12.2853519 magnetization
Broyden mixing:
rms(total) = 0.42950E+01 rms(broyden)= 0.42916E+01
rms(prec ) = 0.44966E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23400.30854535
-Hartree energ DENC = -37576.36009947
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.16363346
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03112215
eigenvalues EBANDS = -3110.15431207
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.98600199 eV
energy without entropy = -475.95487984 energy(sigma->0) = -475.97562794
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) : 0.2705593E+02 (-0.1518208E+02)
number of electron 325.9999794 magnetization
augmentation part 8.9212919 magnetization
Broyden mixing:
rms(total) = 0.31033E+01 rms(broyden)= 0.31004E+01
rms(prec ) = 0.32856E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7483
0.7483
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23400.30854535
-Hartree energ DENC = -37985.10153526
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.85750097
PAW double counting = 19877.32670909 -19208.60785546
entropy T*S EENTRO = 0.03275125
eigenvalues EBANDS = -2694.62805865
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -448.93006849 eV
energy without entropy = -448.96281974 energy(sigma->0) = -448.94098557
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) : 0.1127730E+01 (-0.9991358E+01)
number of electron 325.9999810 magnetization
augmentation part 9.4117477 magnetization
Broyden mixing:
rms(total) = 0.17625E+01 rms(broyden)= 0.17597E+01
rms(prec ) = 0.18930E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8755
1.2178 0.5333
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23400.30854535
-Hartree energ DENC = -38007.58465382
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.21527277
PAW double counting = 25223.09882073 -24553.58320317
entropy T*S EENTRO = -0.01416103
eigenvalues EBANDS = -2673.12483381
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.80233877 eV
energy without entropy = -447.78817774 energy(sigma->0) = -447.79761843
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2240
total energy-change (2. order) : 0.2459739E+01 (-0.1274330E+01)
number of electron 325.9999817 magnetization
augmentation part 9.0904015 magnetization
Broyden mixing:
rms(total) = 0.10022E+01 rms(broyden)= 0.99799E+00
rms(prec ) = 0.10386E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9726
1.4225 1.0309 0.4642
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23400.30854535
-Hartree energ DENC = -38051.69100555
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.32920919
PAW double counting = 30165.10052443 -29495.95643323
entropy T*S EENTRO = 0.00353929
eigenvalues EBANDS = -2630.31885309
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.34259940 eV
energy without entropy = -445.34613869 energy(sigma->0) = -445.34377916
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) : 0.5347672E+00 (-0.5917220E+00)
number of electron 325.9999820 magnetization
augmentation part 9.0116996 magnetization
Broyden mixing:
rms(total) = 0.72343E+00 rms(broyden)= 0.72196E+00
rms(prec ) = 0.75854E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9657
1.5581 0.5217 0.8915 0.8915
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23400.30854535
-Hartree energ DENC = -38069.94575016
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.59375671
PAW double counting = 33097.93873405 -32428.95702082
entropy T*S EENTRO = 0.00353907
eigenvalues EBANDS = -2613.63151063
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.80783223 eV
energy without entropy = -444.81137130 energy(sigma->0) = -444.80901192
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) : 0.4559483E+00 (-0.1635204E+00)
number of electron 325.9999814 magnetization
augmentation part 9.2287573 magnetization
Broyden mixing:
rms(total) = 0.29475E+00 rms(broyden)= 0.29279E+00
rms(prec ) = 0.31375E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0645
2.0442 1.1143 1.1143 0.5248 0.5248
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23400.30854535
-Hartree energ DENC = -38079.11492949
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.47147448
PAW double counting = 33815.65270808 -33146.25932625
entropy T*S EENTRO = -0.02403350
eigenvalues EBANDS = -2605.26819684
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.35188396 eV
energy without entropy = -444.32785046 energy(sigma->0) = -444.34387279
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.1080587E+00 (-0.1807936E+00)
number of electron 325.9999811 magnetization
augmentation part 9.3977125 magnetization
Broyden mixing:
rms(total) = 0.52010E+00 rms(broyden)= 0.51739E+00
rms(prec ) = 0.58214E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0251
2.2115 0.9602 0.9602 0.8839 0.4656 0.6692
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23400.30854535
-Hartree energ DENC = -38095.73865396
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.03851103
PAW double counting = 34623.57148144 -33954.15106923
entropy T*S EENTRO = -0.06501562
eigenvalues EBANDS = -2590.30561585
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.45994263 eV
energy without entropy = -444.39492701 energy(sigma->0) = -444.43827076
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) : 0.9305950E-01 (-0.2452360E+00)
number of electron 325.9999817 magnetization
augmentation part 9.1185511 magnetization
Broyden mixing:
rms(total) = 0.27028E+00 rms(broyden)= 0.26457E+00
rms(prec ) = 0.29623E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0327
2.3872 1.4780 0.9335 0.9335 0.5658 0.5658 0.3650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23400.30854535
-Hartree energ DENC = -38096.54867428
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.44760634
PAW double counting = 34893.04759763 -34223.75449910
entropy T*S EENTRO = 0.01281418
eigenvalues EBANDS = -2589.76214745
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.36688313 eV
energy without entropy = -444.37969731 energy(sigma->0) = -444.37115452
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) : 0.3077921E-01 (-0.1087325E-01)
number of electron 325.9999816 magnetization
augmentation part 9.1374002 magnetization
Broyden mixing:
rms(total) = 0.15660E+00 rms(broyden)= 0.15658E+00
rms(prec ) = 0.17338E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0877
2.2982 2.2982 0.9419 0.9419 0.6493 0.5888 0.5888 0.3945
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23400.30854535
-Hartree energ DENC = -38101.17771172
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.79654910
PAW double counting = 34932.43026731 -34263.05564484
entropy T*S EENTRO = -0.02150897
eigenvalues EBANDS = -2585.49847435
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.33610391 eV
energy without entropy = -444.31459494 energy(sigma->0) = -444.32893426
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) : 0.7118448E-02 (-0.1890009E-02)
number of electron 325.9999816 magnetization
augmentation part 9.1574645 magnetization
Broyden mixing:
rms(total) = 0.12117E+00 rms(broyden)= 0.12116E+00
rms(prec ) = 0.13545E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1352
2.5283 2.5283 0.9603 0.9603 0.9970 0.6827 0.5841 0.5841 0.3920
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23400.30854535
-Hartree energ DENC = -38101.52695758
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.81096993
PAW double counting = 34751.29205397 -34081.84771859
entropy T*S EENTRO = -0.02402638
eigenvalues EBANDS = -2585.22372638
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.32898547 eV
energy without entropy = -444.30495908 energy(sigma->0) = -444.32097667
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2256
total energy-change (2. order) : 0.8848245E-02 (-0.8534654E-02)
number of electron 325.9999815 magnetization
augmentation part 9.2066056 magnetization
Broyden mixing:
rms(total) = 0.27170E-01 rms(broyden)= 0.24816E-01
rms(prec ) = 0.28397E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1489
2.6301 2.2982 1.2310 1.2310 0.9234 0.9234 0.7072 0.5766 0.5766 0.3915
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23400.30854535
-Hartree energ DENC = -38102.54982787
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.83954318
PAW double counting = 34614.39745912 -33944.91160605
entropy T*S EENTRO = -0.02202994
eigenvalues EBANDS = -2584.26409522
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.32013722 eV
energy without entropy = -444.29810728 energy(sigma->0) = -444.31279391
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.4765232E-02 (-0.1535082E-02)
number of electron 325.9999815 magnetization
augmentation part 9.1964321 magnetization
Broyden mixing:
rms(total) = 0.21453E-01 rms(broyden)= 0.21409E-01
rms(prec ) = 0.24890E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1468
2.7284 2.3382 1.1434 1.1434 1.0023 1.0023 1.0122 0.6776 0.5881 0.5881
0.3907
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23400.30854535
-Hartree energ DENC = -38102.53445566
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.88444368
PAW double counting = 34631.55262581 -33962.07959356
entropy T*S EENTRO = -0.02454572
eigenvalues EBANDS = -2584.31379656
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.32490245 eV
energy without entropy = -444.30035673 energy(sigma->0) = -444.31672055
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.9315029E-03 (-0.2519051E-03)
number of electron 325.9999815 magnetization
augmentation part 9.1987561 magnetization
Broyden mixing:
rms(total) = 0.88332E-02 rms(broyden)= 0.87680E-02
rms(prec ) = 0.10804E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1759
3.0017 2.4263 1.5736 1.1451 1.1451 0.9187 0.9187 0.3910 0.5824 0.5824
0.7718 0.6538
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23400.30854535
-Hartree energ DENC = -38102.72899797
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.89192730
PAW double counting = 34626.57031074 -33957.09718892
entropy T*S EENTRO = -0.02359812
eigenvalues EBANDS = -2584.12870654
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.32583396 eV
energy without entropy = -444.30223583 energy(sigma->0) = -444.31796791
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) :-0.1937710E-02 (-0.1800681E-03)
number of electron 325.9999815 magnetization
augmentation part 9.2045047 magnetization
Broyden mixing:
rms(total) = 0.84886E-02 rms(broyden)= 0.83861E-02
rms(prec ) = 0.10049E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1819
2.8244 2.3021 1.3842 1.3842 1.1190 1.1190 1.1330 0.9415 0.9415 0.5826
0.5826 0.6592 0.3909
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23400.30854535
-Hartree energ DENC = -38102.75853263
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.89335960
PAW double counting = 34608.80655265 -33939.33009379
entropy T*S EENTRO = -0.02253804
eigenvalues EBANDS = -2584.10693902
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.32777167 eV
energy without entropy = -444.30523363 energy(sigma->0) = -444.32025899
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.1108620E-02 (-0.2962456E-04)
number of electron 325.9999815 magnetization
augmentation part 9.2040398 magnetization
Broyden mixing:
rms(total) = 0.56320E-02 rms(broyden)= 0.56312E-02
rms(prec ) = 0.70037E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2286
2.9428 2.2537 2.2537 1.7742 1.0530 1.0530 0.9860 0.9860 0.9523 0.3909
0.5826 0.5826 0.7296 0.6606
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23400.30854535
-Hartree energ DENC = -38102.75240641
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.89929732
PAW double counting = 34619.29077837 -33949.81928951
entropy T*S EENTRO = -0.02273527
eigenvalues EBANDS = -2584.11494434
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.32888029 eV
energy without entropy = -444.30614502 energy(sigma->0) = -444.32130186
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.2130987E-02 (-0.4566320E-04)
number of electron 325.9999815 magnetization
augmentation part 9.2017625 magnetization
Broyden mixing:
rms(total) = 0.24335E-02 rms(broyden)= 0.23974E-02
rms(prec ) = 0.30820E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2554
3.6093 2.5819 2.2352 1.2727 1.2727 0.9925 0.9925 0.9577 0.9577 0.9847
0.3909 0.5827 0.5827 0.7561 0.6608
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23400.30854535
-Hartree energ DENC = -38102.69894911
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.90769446
PAW double counting = 34623.66384821 -33954.19589073
entropy T*S EENTRO = -0.02309088
eigenvalues EBANDS = -2584.17504278
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.33101127 eV
energy without entropy = -444.30792039 energy(sigma->0) = -444.32331431
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1720
total energy-change (2. order) :-0.7061523E-03 (-0.1725277E-04)
number of electron 325.9999815 magnetization
augmentation part 9.2030917 magnetization
Broyden mixing:
rms(total) = 0.36592E-02 rms(broyden)= 0.36506E-02
rms(prec ) = 0.43184E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2640
3.5205 2.6650 2.2668 1.3559 1.2581 1.2581 1.1285 1.1285 0.9515 0.9515
0.3909 0.5829 0.5829 0.7668 0.7668 0.6498
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23400.30854535
-Hartree energ DENC = -38102.60569722
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.90589682
PAW double counting = 34619.85833182 -33950.38902619
entropy T*S EENTRO = -0.02283804
eigenvalues EBANDS = -2584.26880418
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.33171743 eV
energy without entropy = -444.30887939 energy(sigma->0) = -444.32410475
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) :-0.4465422E-03 (-0.1792615E-04)
number of electron 325.9999815 magnetization
augmentation part 9.2023849 magnetization
Broyden mixing:
rms(total) = 0.17742E-02 rms(broyden)= 0.17513E-02
rms(prec ) = 0.20294E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3528
4.6146 2.8468 2.5336 1.6210 1.6210 0.9902 0.9902 1.0291 1.0291 0.9267
0.9267 0.3909 0.9191 0.5829 0.5829 0.6443 0.7490
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23400.30854535
-Hartree energ DENC = -38102.44699012
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.90457137
PAW double counting = 34621.37332983 -33951.90311184
entropy T*S EENTRO = -0.02313582
eigenvalues EBANDS = -2584.42724693
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.33216397 eV
energy without entropy = -444.30902814 energy(sigma->0) = -444.32445203
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) :-0.4686925E-03 (-0.6667800E-05)
number of electron 325.9999815 magnetization
augmentation part 9.2021114 magnetization
Broyden mixing:
rms(total) = 0.13637E-02 rms(broyden)= 0.13619E-02
rms(prec ) = 0.14719E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3872
5.5156 2.8641 2.4537 2.0032 1.0367 1.0367 1.3109 0.3909 1.0675 1.0675
0.9465 0.9465 0.9911 0.5829 0.5829 0.6549 0.7586 0.7586
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23400.30854535
-Hartree energ DENC = -38102.33257111
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.90621472
PAW double counting = 34624.30169365 -33954.83196794
entropy T*S EENTRO = -0.02315630
eigenvalues EBANDS = -2584.54326524
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.33263266 eV
energy without entropy = -444.30947636 energy(sigma->0) = -444.32491389
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1744
total energy-change (2. order) :-0.9390937E-04 (-0.3860172E-05)
number of electron 325.9999815 magnetization
augmentation part 9.2020271 magnetization
Broyden mixing:
rms(total) = 0.79154E-03 rms(broyden)= 0.79026E-03
rms(prec ) = 0.89126E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3953
5.8941 2.9474 2.5303 1.9875 1.3672 1.3672 1.0705 1.0705 0.9541 0.9541
0.3909 0.9365 0.5829 0.5829 0.8167 0.8167 0.6489 0.7961 0.7961
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23400.30854535
-Hartree energ DENC = -38102.27368082
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.90550480
PAW double counting = 34623.17804783 -33953.70819317
entropy T*S EENTRO = -0.02311498
eigenvalues EBANDS = -2584.60170979
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.33272657 eV
energy without entropy = -444.30961159 energy(sigma->0) = -444.32502158
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1016
total energy-change (2. order) :-0.4024271E-04 (-0.8927181E-06)
number of electron 325.9999815 magnetization
augmentation part 9.2020986 magnetization
Broyden mixing:
rms(total) = 0.55430E-03 rms(broyden)= 0.55396E-03
rms(prec ) = 0.62702E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4538
6.9493 2.8839 2.3204 2.3204 1.7504 1.2417 1.2417 0.9434 0.9434 1.0106
1.0106 0.9213 0.9213 0.3909 0.5829 0.5829 0.8017 0.8017 0.6518 0.8063
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23400.30854535
-Hartree energ DENC = -38102.22043325
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.90440227
PAW double counting = 34623.22010424 -33953.74983151
entropy T*S EENTRO = -0.02313847
eigenvalues EBANDS = -2584.65428966
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.33276681 eV
energy without entropy = -444.30962834 energy(sigma->0) = -444.32505399
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1088
total energy-change (2. order) :-0.3488293E-04 (-0.4002095E-06)
number of electron 325.9999815 magnetization
augmentation part 9.2021913 magnetization
Broyden mixing:
rms(total) = 0.37413E-03 rms(broyden)= 0.37397E-03
rms(prec ) = 0.43279E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4622
7.2328 2.9353 2.5197 2.0726 2.0726 0.9850 0.9850 1.1334 1.1334 0.9537
0.9537 1.0011 1.0011 0.9522 0.9522 0.3909 0.5829 0.5829 0.8075 0.8075
0.6502
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23400.30854535
-Hartree energ DENC = -38102.16784489
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.90358670
PAW double counting = 34622.11326418 -33952.64270155
entropy T*S EENTRO = -0.02314570
eigenvalues EBANDS = -2584.70638000
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.33280170 eV
energy without entropy = -444.30965599 energy(sigma->0) = -444.32508646
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 952
total energy-change (2. order) :-0.1953929E-04 (-0.2102612E-06)
number of electron 325.9999815 magnetization
augmentation part 9.2021954 magnetization
Broyden mixing:
rms(total) = 0.26392E-03 rms(broyden)= 0.26373E-03
rms(prec ) = 0.30530E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5043
7.4751 3.2582 2.7088 2.0696 2.0696 1.3661 1.3661 1.4411 0.9781 0.9781
0.9406 0.9406 0.9680 0.9680 0.3909 0.5829 0.5829 0.8622 0.8622 0.6504
0.8274 0.8086
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23400.30854535
-Hartree energ DENC = -38102.13009094
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.90341392
PAW double counting = 34622.03060474 -33952.56014186
entropy T*S EENTRO = -0.02315786
eigenvalues EBANDS = -2584.74386881
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.33282123 eV
energy without entropy = -444.30966338 energy(sigma->0) = -444.32510195
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1024
total energy-change (2. order) :-0.1877702E-04 (-0.3328411E-06)
number of electron 325.9999815 magnetization
augmentation part 9.2020477 magnetization
Broyden mixing:
rms(total) = 0.28457E-03 rms(broyden)= 0.28181E-03
rms(prec ) = 0.31356E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5209
7.7907 3.4623 2.8395 2.2892 2.2892 1.4288 1.4288 0.9982 0.9982 1.0694
1.0694 0.9335 0.9335 0.3909 0.9405 0.9405 0.5829 0.5829 0.6505 0.8485
0.8485 0.8318 0.8318
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23400.30854535
-Hartree energ DENC = -38102.08929216
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.90359230
PAW double counting = 34622.50134782 -33953.03117771
entropy T*S EENTRO = -0.02319661
eigenvalues EBANDS = -2584.78453321
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.33284001 eV
energy without entropy = -444.30964340 energy(sigma->0) = -444.32510781
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.6553641E-05 (-0.7263200E-07)
number of electron 325.9999815 magnetization
augmentation part 9.2020477 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23400.30854535
-Hartree energ DENC = -38102.07175589
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.90357837
PAW double counting = 34622.35656690 -33952.88642803
entropy T*S EENTRO = -0.02319027
eigenvalues EBANDS = -2584.80203720
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.33284657 eV
energy without entropy = -444.30965629 energy(sigma->0) = -444.32511647
--------------------------------------------------------------------------------------------------------
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 -89.6138 2 -89.6511 3 -89.6116 4 -89.6279 5 -89.8180
6 -89.7803 7 -89.4762 8 -89.9607 9 -89.4890 10 -89.9533
11 -90.9946 12 -89.5856 13 -89.6363 14 -89.6032 15 -89.7026
16 -89.7363 17 -89.8434 18 -89.6163 19 -89.9466 20 -89.6486
21 -89.9584 22 -89.6120 23 -89.6664 24 -89.6168 25 -89.6175
26 -89.9460 27 -89.8305 28 -89.4692 29 -89.9636 30 -89.4950
31 -89.9574 32 -89.5891 33 -89.6399 34 -89.5943 35 -89.6838
36 -89.7335 37 -89.9683 38 -89.6557 39 -89.9466 40 -89.6682
41 -89.9585 42 -90.8596 43 -76.6175 44 -76.6044 45 -76.7539
46 -76.7549 47 -76.5017 48 -75.8462 49 -76.7559 50 -76.7574
51 -76.3485 52 -76.6101 53 -76.7489 54 -76.7556 55 -76.5338
56 -76.7378 57 -76.7567 58 -76.7506 59 -39.7601 60 -40.0627
61 -40.0925 62 -39.6678 63 -40.4977 64 -40.0900 65 -40.0657
66 -40.2613 67 -39.7030 68 -40.0717 69 -40.0902 70 -39.6907
71 -40.0925 72 -40.0595 73 -39.7518 74 -69.8314 75 -81.0997
76 -80.6368 77 -80.9329 78 -81.3207 79 -78.5214 80 -79.9393
E-fermi : -0.5484 XC(G=0): -5.5266 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -25.4909 2.00000
3 -24.9582 2.00000
4 -24.7203 2.00000
5 -23.4095 2.00000
6 -23.0564 2.00000
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130 -3.3712 2.00000
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133 -3.2372 2.00000
134 -3.2006 2.00000
135 -3.1102 2.00000
136 -2.9747 2.00000
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138 -2.7902 2.00000
139 -2.7116 2.00000
140 -2.4417 2.00000
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144 -2.2311 2.00000
145 -2.1285 2.00000
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149 -2.0334 2.00000
150 -2.0228 2.00000
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160 -1.2300 2.00002
161 -1.0455 2.00247
162 -0.7730 2.06726
163 -0.4759 0.42898
164 -0.4521 0.28049
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166 0.8371 -0.00000
167 0.8431 -0.00000
168 0.9066 -0.00000
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175 1.2553 -0.00000
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177 1.4363 -0.00000
178 1.5838 -0.00000
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180 1.7914 -0.00000
181 1.8782 -0.00000
182 1.8981 -0.00000
183 2.2695 -0.00000
184 2.2763 -0.00000
185 2.3544 -0.00000
186 2.4148 -0.00000
187 2.4404 -0.00000
188 2.4807 -0.00000
189 2.5987 -0.00000
190 2.6285 -0.00000
191 2.6737 -0.00000
192 2.6874 -0.00000
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195 2.7582 -0.00000
196 3.0115 -0.00000
197 3.0220 -0.00000
198 3.0873 -0.00000
199 3.1883 -0.00000
200 3.3280 -0.00000
201 3.3700 -0.00000
202 3.3925 -0.00000
203 3.3996 -0.00000
204 3.4210 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.6566 2.00000
2 -25.4917 2.00000
3 -24.9579 2.00000
4 -24.7194 2.00000
5 -23.4083 2.00000
6 -23.0561 2.00000
7 -21.3352 2.00000
8 -21.3331 2.00000
9 -21.3019 2.00000
10 -21.3001 2.00000
11 -21.2014 2.00000
12 -21.1838 2.00000
13 -20.8062 2.00000
14 -20.6421 2.00000
15 -20.6397 2.00000
16 -20.6026 2.00000
17 -20.5995 2.00000
18 -20.5895 2.00000
19 -20.5700 2.00000
20 -20.3626 2.00000
21 -20.3394 2.00000
22 -20.0241 2.00000
23 -16.0704 2.00000
24 -11.6261 2.00000
25 -11.6170 2.00000
26 -11.0210 2.00000
27 -11.0071 2.00000
28 -10.8547 2.00000
29 -10.7441 2.00000
30 -10.6153 2.00000
31 -10.6115 2.00000
32 -10.5959 2.00000
33 -10.4667 2.00000
34 -10.3703 2.00000
35 -10.3417 2.00000
36 -10.1927 2.00000
37 -10.0971 2.00000
38 -10.0784 2.00000
39 -10.0611 2.00000
40 -9.7143 2.00000
41 -9.5642 2.00000
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43 -9.3929 2.00000
44 -9.3551 2.00000
45 -9.2640 2.00000
46 -9.1912 2.00000
47 -9.1715 2.00000
48 -9.1695 2.00000
49 -9.1118 2.00000
50 -8.7496 2.00000
51 -8.5034 2.00000
52 -8.4617 2.00000
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55 -8.1968 2.00000
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69 -7.0010 2.00000
70 -6.6761 2.00000
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72 -6.4954 2.00000
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100 -4.8873 2.00000
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143 -2.7875 2.00000
144 -2.7167 2.00000
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147 -2.4800 2.00000
148 -2.4194 2.00000
149 -2.2893 2.00000
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152 -2.0238 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
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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 29434.65971-34995.01762 28960.60087 166.45072 -60.47550 3.24313
Hartree 33880.74034-28700.96431 32922.25094 92.60776 -35.27546 20.67521
E(xc) -1328.57052 -1329.41038 -1327.42356 0.30228 -0.16066 -0.08939
Local -67583.05577 59437.36075-66102.67745 -256.67292 83.80050 -34.16139
n-local 897.15467 902.60533 909.40322 1.06094 -1.05643 0.70081
augment -22.58942 -20.39622 -24.69883 -0.49041 1.20493 1.83782
Kinetic 4577.87079 4543.40538 4496.07805 -5.25459 14.09847 6.71688
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 0.7664585 -17.8604191 -21.9101073 -1.9962232 2.1358599 -1.0769256
in kB 0.5838553 -13.6053028 -16.6901819 -1.5206374 1.6270066 -0.8203558
external PRESSURE = -9.9038765 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 0.302E+02 0.465E+02 -.110E+03 -.349E+02 -.528E+01 0.880E+00 0.464E+01 -.625E-04 0.379E-04 0.508E-04
-.325E+02 -.117E+03 0.233E+02 0.378E+02 0.123E+03 -.236E+02 -.536E+01 -.596E+01 0.139E+00 0.312E-04 0.357E-03 0.529E-04
0.366E+02 -.827E+02 0.285E+02 -.416E+02 0.836E+02 -.327E+02 0.504E+01 -.903E+00 0.428E+01 -.676E-04 0.216E-03 0.394E-04
-.413E+02 0.110E+03 -.311E+02 0.466E+02 -.111E+03 0.358E+02 -.528E+01 0.823E+00 -.469E+01 -.240E-04 0.342E-04 -.345E-04
-.416E+02 0.110E+03 0.311E+02 0.469E+02 -.111E+03 -.358E+02 -.530E+01 0.868E+00 0.470E+01 -.360E-04 -.878E-04 0.181E-04
0.338E+02 -.838E+02 -.329E+02 -.387E+02 0.847E+02 0.372E+02 0.493E+01 -.897E+00 -.441E+01 -.450E-04 0.184E-03 0.702E-04
-.417E+02 0.110E+03 -.310E+02 0.470E+02 -.111E+03 0.357E+02 -.530E+01 0.852E+00 -.470E+01 -.243E-04 -.893E-04 0.791E-05
-.412E+02 0.109E+03 0.304E+02 0.465E+02 -.110E+03 -.351E+02 -.527E+01 0.837E+00 0.465E+01 -.412E-04 0.384E-04 0.294E-04
0.434E+01 -.457E+02 -.533E+00 -.354E+01 0.317E+02 -.159E+01 -.683E+00 0.101E+02 0.160E+01 0.176E-03 -.396E-03 -.248E-03
0.397E+02 -.498E+03 -.876E+02 -.478E+02 0.511E+03 0.947E+02 0.835E+01 -.128E+02 -.783E+01 0.151E-02 0.112E-02 -.204E-02
-.216E+03 -.783E+03 -.769E+02 0.261E+03 0.799E+03 0.690E+02 -.451E+02 -.155E+02 0.793E+01 -.195E-02 0.114E-02 -.192E-02
0.653E+02 -.775E+03 0.364E+03 -.684E+02 0.794E+03 -.408E+03 0.300E+01 -.195E+02 0.437E+02 0.187E-02 0.110E-02 0.300E-02
0.529E+02 -.793E+03 -.334E+03 -.667E+02 0.810E+03 0.378E+03 0.137E+02 -.172E+02 -.440E+02 -.841E-03 0.867E-03 -.276E-02
0.202E+03 -.748E+03 0.419E+00 -.241E+03 0.759E+03 0.128E+02 0.373E+02 -.108E+02 -.130E+02 0.190E-02 0.153E-02 0.525E-03
0.441E+02 -.887E+03 -.751E+02 -.480E+02 0.946E+03 0.839E+02 0.363E+01 -.541E+02 -.796E+01 0.664E-03 -.290E-02 -.124E-02
-.215E+03 -.835E+03 0.269E+03 0.226E+03 0.846E+03 -.282E+03 -.106E+02 -.118E+02 0.129E+02 -.254E-02 -.181E-02 0.514E-02
-----------------------------------------------------------------------------------------------
-.100E+03 0.407E+02 0.430E+02 -.199E-12 0.568E-12 0.284E-12 0.100E+03 -.407E+02 -.429E+02 -.592E-03 0.208E-01 -.151E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50537 7.78911 0.68146 0.003577 0.002018 -0.006378
6.50960 9.75720 4.81618 0.008903 -0.014659 0.007527
0.75719 7.78384 2.08624 0.002806 -0.005554 0.008146
0.75899 9.70989 3.44344 -0.008176 0.002008 -0.012221
6.57707 13.72042 4.73278 -0.008200 0.239114 0.227619
0.78829 13.61168 3.31975 -0.000413 0.016896 -0.056969
6.49457 11.62108 0.71847 -0.009903 -0.010443 0.025905
6.47738 5.81633 4.79023 0.003713 0.004896 0.009838
0.76069 11.61111 2.08247 -0.001373 0.005767 -0.031021
0.72889 5.79743 3.40292 0.001291 0.003856 -0.010087
2.55918 16.64263 5.66578 0.256824 0.085907 -0.402027
6.50844 7.80002 6.12227 0.002245 -0.005770 -0.008131
6.50815 9.73036 10.17582 0.002347 0.016189 0.021851
0.75918 7.82260 7.52215 0.001350 -0.007283 0.005869
0.76711 9.80840 8.80800 -0.005819 -0.035871 -0.005718
6.52353 13.60354 10.28654 -0.172777 0.085111 0.071127
0.77067 13.64587 8.95138 0.073415 2.456403 -0.891791
6.52073 11.75586 6.08302 -0.010160 -0.005830 0.026739
6.47757 5.79686 10.21397 0.002504 0.006120 0.005903
0.76841 11.78911 7.48814 -0.022325 -0.183858 -0.100266
0.73110 5.82407 8.83306 0.003399 0.006131 -0.009841
2.67383 7.78934 0.68271 0.003287 -0.002242 -0.004232
2.67954 9.74348 4.80782 -0.013220 0.001132 0.006876
4.59006 7.79294 2.08545 0.002613 0.001556 0.013722
4.59739 9.72066 3.44445 0.004327 -0.008296 0.012748
2.69433 13.64424 4.69016 0.045484 0.467956 0.240516
4.64730 13.68688 3.37571 0.016744 -0.040283 -0.141181
2.70116 11.61582 0.73644 0.002969 0.014202 0.019893
2.64443 5.80867 4.78864 0.003053 0.009997 0.009597
4.60631 11.65923 2.14228 0.013662 -0.057052 -0.075958
4.56123 5.80499 3.40388 0.002872 0.008459 -0.011573
2.67135 7.79139 6.12143 0.003797 0.001038 -0.013311
2.68549 9.73241 10.18116 -0.004215 0.013617 0.025000
4.58947 7.80758 7.51296 0.002334 0.000765 0.011840
4.59617 9.78402 8.80225 -0.000396 0.004890 -0.019245
2.69342 13.59583 10.30841 0.038451 0.119101 0.025506
4.59425 13.68285 8.91492 -0.040023 0.056899 0.051337
2.68757 11.72834 6.09164 0.005400 0.034782 0.057135
2.64648 5.79716 10.21560 0.002693 0.004257 0.006074
4.60446 11.76678 7.48822 0.012572 0.018735 0.016101
4.56155 5.81591 8.83173 0.003298 0.003028 -0.009442
4.62372 16.71258 8.06751 -0.182771 0.155064 -0.388789
2.62343 14.99738 5.68841 0.491660 0.139435 -0.590073
0.86339 14.93456 2.27882 -0.057576 -0.006227 0.019453
2.56143 4.50664 5.86025 0.002499 -0.001017 -0.004572
0.64383 4.48783 2.34054 -0.000913 -0.008386 0.001528
2.78109 14.92599 0.50483 -0.006166 -0.108683 -0.056381
0.89621 15.25414 8.32389 1.304096 -3.193066 2.396528
2.56104 4.49186 0.44525 -0.002680 -0.011365 -0.003338
0.64681 4.54030 7.74035 -0.003048 -0.009802 0.001466
6.59851 15.02448 5.77423 -0.045320 -0.171146 -0.194504
4.72039 14.95853 2.27163 -0.123990 0.004446 0.131503
6.39163 4.51670 5.86455 0.000935 -0.006244 -0.005410
4.47826 4.49682 2.33954 0.000165 -0.003566 0.003320
6.60810 14.94066 0.47614 0.018664 -0.084430 -0.056968
4.54195 15.10004 8.04133 0.030751 -0.429819 0.189117
6.39326 4.49191 0.44399 -0.001302 -0.009513 -0.002934
4.47662 4.52839 7.74359 -0.000001 -0.013018 0.001192
0.09604 15.04061 1.62558 0.031791 -0.033117 0.023368
7.15195 4.43381 6.51685 0.001961 0.008900 -0.002067
1.40252 4.39855 1.68884 0.001893 0.007619 -0.000019
2.01172 15.03799 1.15495 0.036532 -0.017676 -0.061113
0.53205 15.88560 7.73558 -1.148416 0.851809 -1.208704
7.15156 4.40253 1.09639 0.002719 0.005484 -0.001607
1.40894 4.44718 7.09153 0.003310 0.006271 -0.001726
7.27262 15.73684 5.73348 -0.131549 -0.132115 -0.160502
3.93926 15.05913 1.62967 0.047379 -0.055054 0.064539
3.32045 4.42228 6.51346 0.004399 0.009402 -0.002807
5.23667 4.40651 1.68749 0.001898 0.008344 0.000419
5.84659 15.03945 1.13897 0.021907 -0.017749 -0.050134
3.32002 4.40369 1.09678 0.001666 0.007307 0.000759
5.23791 4.44126 7.09274 0.003086 0.004686 -0.000919
3.38904 18.99167 7.03284 0.122739 -3.904507 -0.526308
3.53028 17.39510 6.88910 0.247396 -0.632379 -0.770089
6.11665 17.17336 7.80907 0.185702 0.172899 -0.048953
2.43230 17.22524 4.17064 -0.085368 -0.590623 0.348379
4.18824 17.24224 9.50081 -0.031421 0.053006 0.024592
1.05647 16.86916 6.18365 -0.971022 0.424026 0.233517
3.32846 19.87035 7.16987 -0.361300 4.866546 0.813631
4.34274 18.00925 5.39169 0.360768 -0.599428 0.787129
-----------------------------------------------------------------------------------
total drift: 0.046613 0.016712 0.105050
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.3328465650 eV
energy without entropy= -444.3096562912 energy(sigma->0) = -444.32511647
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.933 0.062 1.718
5 0.703 0.919 0.159 1.782
6 0.708 0.932 0.152 1.792
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 0.620 0.921 0.464 2.006
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 1.705
15 0.723 0.919 0.060 1.703
16 0.710 0.928 0.150 1.788
17 0.703 0.884 0.142 1.729
18 0.725 0.922 0.056 1.703
19 0.706 0.918 0.149 1.773
20 0.725 0.922 0.056 1.704
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 1.713
24 0.724 0.925 0.057 1.706
25 0.723 0.934 0.063 1.719
26 0.706 0.911 0.153 1.770
27 0.709 0.921 0.150 1.779
28 0.725 0.940 0.059 1.725
29 0.706 0.915 0.148 1.769
30 0.726 0.935 0.058 1.720
31 0.706 0.916 0.148 1.770
32 0.725 0.928 0.057 1.710
33 0.723 0.930 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 0.926 0.150 1.785
37 0.704 0.909 0.158 1.770
38 0.724 0.925 0.057 1.705
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 0.627 0.960 0.496 2.083
43 1.240 2.949 0.005 4.195
44 1.247 2.934 0.009 4.190
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.247 2.933 0.009 4.189
48 1.230 2.961 0.008 4.199
49 1.247 2.932 0.009 4.188
50 1.246 2.933 0.009 4.188
51 1.243 2.938 0.009 4.191
52 1.246 2.934 0.009 4.189
53 1.247 2.932 0.009 4.188
54 1.247 2.932 0.009 4.188
55 1.247 2.931 0.009 4.188
56 1.238 2.971 0.005 4.214
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 0.158 0.007 0.001 0.165
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 0.136 0.006 0.000 0.142
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.161 0.011 0.001 0.173
74 1.022 2.017 0.009 3.048
75 1.474 3.754 0.006 5.234
76 1.476 3.742 0.006 5.223
77 1.475 3.747 0.006 5.229
78 1.471 3.770 0.005 5.246
79 1.470 3.792 0.010 5.272
80 1.499 3.596 0.003 5.097
--------------------------------------------------
tot 61.85 110.33 4.96 177.14
total amount of memory used by VASP MPI-rank0 810225. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9210. 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): 809.567
User time (sec): 807.879
System time (sec): 1.688
Elapsed time (sec): 809.787
Maximum memory used (kb): 1593380.
Average memory used (kb): N/A
Minor page faults: 175500
Major page faults: 0
Voluntary context switches: 9096