iterations/neb0_image08_iter25_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 13:44:51
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 2.38 3 2.38 19 2.38
2 0.850 0.385 0.444- 12 2.35 25 2.35 4 2.35 18 2.36
3 0.099 0.308 0.193- 4 2.35 1 2.38 22 2.38 10 2.38
4 0.099 0.384 0.318- 9 2.34 3 2.35 2 2.35 23 2.36
5 0.859 0.543 0.439- 51 1.64 6 2.36 27 2.38 18 2.38
6 0.103 0.538 0.306- 44 1.68 9 2.35 5 2.36 26 2.38
7 0.847 0.459 0.066- 13 2.34 16 2.35 30 2.36 9 2.36
8 0.846 0.230 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.099 0.459 0.192- 4 2.34 6 2.35 7 2.36 28 2.37
10 0.095 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38
11 0.350 0.662 0.517- 76 1.62 43 1.68 74 1.73 80 1.75 78 1.78
12 0.850 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.849 0.385 0.939- 7 2.34 35 2.36 1 2.36 15 2.36
14 0.100 0.309 0.695- 15 2.37 32 2.37 12 2.37 21 2.39
15 0.100 0.388 0.813- 13 2.36 33 2.36 14 2.37 20 2.38
16 0.851 0.537 0.951- 55 1.67 7 2.35 17 2.38 37 2.38
17 0.102 0.543 0.822- 48 1.62 16 2.38 36 2.39 20 2.41
18 0.851 0.464 0.560- 2 2.36 20 2.38 5 2.38 40 2.38
19 0.846 0.229 0.943- 57 1.69 21 2.36 41 2.37 1 2.38
20 0.101 0.466 0.691- 18 2.38 38 2.38 15 2.38 17 2.41
21 0.096 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 2.38 3 2.38 39 2.38
23 0.350 0.385 0.443- 25 2.35 32 2.35 4 2.36 38 2.37
24 0.599 0.308 0.193- 25 2.36 22 2.38 1 2.38 31 2.38
25 0.600 0.384 0.318- 30 2.33 2 2.35 23 2.35 24 2.36
26 0.353 0.542 0.436- 43 1.62 27 2.37 6 2.38 38 2.40
27 0.607 0.541 0.311- 52 1.67 30 2.36 26 2.37 5 2.38
28 0.353 0.459 0.068- 33 2.34 36 2.34 9 2.37 30 2.37
29 0.345 0.230 0.442- 45 1.69 10 2.37 31 2.37 32 2.39
30 0.602 0.461 0.198- 25 2.33 7 2.36 27 2.36 28 2.37
31 0.596 0.230 0.314- 54 1.69 8 2.37 29 2.37 24 2.38
32 0.349 0.308 0.565- 23 2.35 34 2.37 14 2.37 29 2.39
33 0.351 0.385 0.940- 28 2.34 35 2.36 22 2.36 15 2.36
34 0.599 0.309 0.694- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.600 0.387 0.812- 13 2.36 33 2.36 34 2.36 40 2.37
36 0.353 0.537 0.953- 47 1.67 28 2.34 37 2.37 17 2.39
37 0.601 0.541 0.821- 56 1.64 36 2.37 16 2.38 40 2.38
38 0.351 0.464 0.561- 23 2.37 20 2.38 40 2.38 26 2.40
39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.37 22 2.38
40 0.601 0.465 0.691- 35 2.37 38 2.38 37 2.38 18 2.38
41 0.596 0.230 0.815- 58 1.69 39 2.37 19 2.37 34 2.39
42 0.596 0.661 0.745- 77 1.60 75 1.60 56 1.66 74 1.69
43 0.355 0.596 0.516- 26 1.62 11 1.68
44 0.113 0.589 0.209- 59 1.01 6 1.68
45 0.335 0.178 0.540- 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 1.67
48 0.114 0.604 0.779- 63 0.96 17 1.62
49 0.335 0.178 0.041- 71 1.00 39 1.69
50 0.085 0.180 0.714- 65 1.00 21 1.69
51 0.867 0.592 0.536- 66 0.99 5 1.64
52 0.615 0.591 0.212- 67 1.01 27 1.67
53 0.834 0.178 0.541- 60 1.00 8 1.69
54 0.585 0.178 0.216- 69 1.00 31 1.69
55 0.862 0.590 0.044- 70 1.01 16 1.67
56 0.596 0.596 0.744- 37 1.64 42 1.66
57 0.835 0.178 0.041- 64 1.00 19 1.69
58 0.584 0.179 0.714- 72 1.01 41 1.69
59 0.013 0.594 0.150- 44 1.01
60 0.934 0.175 0.601- 53 1.00
61 0.183 0.174 0.156- 46 1.00
62 0.263 0.594 0.106- 47 1.01
63 0.092 0.625 0.707- 48 0.96
64 0.934 0.174 0.101- 57 1.00
65 0.184 0.176 0.654- 50 1.00
66 0.950 0.622 0.529- 51 0.99
67 0.515 0.595 0.151- 52 1.01
68 0.434 0.175 0.601- 45 1.00
69 0.684 0.174 0.156- 54 1.00
70 0.763 0.594 0.105- 55 1.01
71 0.434 0.174 0.101- 49 1.00
72 0.684 0.176 0.654- 58 1.01
73 0.441 0.751 0.650- 79 0.97
74 0.442 0.687 0.651- 42 1.69 11 1.73
75 0.793 0.680 0.720- 42 1.60
76 0.271 0.679 0.384- 11 1.62
77 0.545 0.680 0.881- 42 1.60
78 0.135 0.665 0.581- 11 1.78
79 0.435 0.789 0.661- 73 0.97
80 0.564 0.676 0.472- 11 1.75
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)
0.849324040 0.307799490 0.062597990
0.849877080 0.385258320 0.444452790
0.099241810 0.307519340 0.192589330
0.099228650 0.383561190 0.317520180
0.859195340 0.542518020 0.438544740
0.103257860 0.537746290 0.305620590
0.847418940 0.458990810 0.066403540
0.845643160 0.229854500 0.442225790
0.099331570 0.458681990 0.192390360
0.095392750 0.229097940 0.313684440
0.349965060 0.662307080 0.517305230
0.849820630 0.308090040 0.564958380
0.849411640 0.384513260 0.939147880
0.099519590 0.309270940 0.694515070
0.100298250 0.387702840 0.813008900
0.851211620 0.537228600 0.950534550
0.102226350 0.542604610 0.822178580
0.850888180 0.464357480 0.560203390
0.845655020 0.229117210 0.942603560
0.100596070 0.465862570 0.690560360
0.095797040 0.230260330 0.814877510
0.349322750 0.307808420 0.062725990
0.349856310 0.384871080 0.443433770
0.599382190 0.308015390 0.192549840
0.600475800 0.383975550 0.318048560
0.352647000 0.542087520 0.435575280
0.607099990 0.540611470 0.310682050
0.353385750 0.458938950 0.068403240
0.345324850 0.229541400 0.442055390
0.602053580 0.460583650 0.198330240
0.595577530 0.229537240 0.313905980
0.348895340 0.307811690 0.564729690
0.350904360 0.384670810 0.939823990
0.599254110 0.308550190 0.693544760
0.600081300 0.386632190 0.812163520
0.352681180 0.537020640 0.952576200
0.600533150 0.540511940 0.821394660
0.351310800 0.463835340 0.561160430
0.345785450 0.229121910 0.942744920
0.601377150 0.464805270 0.691308030
0.595635950 0.229859220 0.814644900
0.596190430 0.661417250 0.745212540
0.354805500 0.596158740 0.515920590
0.112813690 0.589407360 0.209320830
0.334611230 0.178043840 0.540493720
0.084293530 0.177348340 0.215935290
0.363451940 0.589260070 0.046466780
0.113882160 0.603869060 0.778745100
0.334537490 0.177591250 0.041077540
0.084693390 0.179651300 0.713982670
0.867130560 0.591768590 0.536379710
0.614904300 0.591262730 0.211583160
0.834377800 0.178452450 0.540905850
0.584760420 0.177865540 0.215913140
0.861580160 0.589898790 0.043604600
0.596283780 0.595882870 0.743542380
0.834592360 0.177589040 0.040936390
0.584476740 0.179016870 0.714390450
0.013000580 0.594057060 0.149789910
0.933514760 0.175226750 0.601127830
0.183300100 0.173832740 0.155830290
0.263301480 0.593921690 0.106462920
0.091934230 0.625179790 0.707196220
0.933575150 0.174001070 0.101061580
0.184218510 0.175877890 0.654242340
0.949699200 0.621548250 0.529434630
0.514930290 0.594966250 0.151398430
0.433615830 0.174696920 0.600746930
0.683687700 0.174271350 0.155753520
0.763391280 0.594195790 0.105019640
0.433548650 0.174125170 0.101197850
0.683808230 0.175537880 0.654383390
0.441394820 0.751105840 0.650320920
0.441742950 0.687364090 0.651175660
0.793365650 0.679555410 0.720138120
0.271484900 0.679091150 0.384003680
0.545296020 0.680251670 0.881367260
0.135362780 0.665148490 0.580509370
0.435220990 0.789202460 0.660889760
0.564377990 0.675659740 0.472065760
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)
0.84932404 0.30779949 0.06259799
0.84987708 0.38525832 0.44445279
0.09924181 0.30751934 0.19258933
0.09922865 0.38356119 0.31752018
0.85919534 0.54251802 0.43854474
0.10325786 0.53774629 0.30562059
0.84741894 0.45899081 0.06640354
0.84564316 0.22985450 0.44222579
0.09933157 0.45868199 0.19239036
0.09539275 0.22909794 0.31368444
0.34996506 0.66230708 0.51730523
0.84982063 0.30809004 0.56495838
0.84941164 0.38451326 0.93914788
0.09951959 0.30927094 0.69451507
0.10029825 0.38770284 0.81300890
0.85121162 0.53722860 0.95053455
0.10222635 0.54260461 0.82217858
0.85088818 0.46435748 0.56020339
0.84565502 0.22911721 0.94260356
0.10059607 0.46586257 0.69056036
0.09579704 0.23026033 0.81487751
0.34932275 0.30780842 0.06272599
0.34985631 0.38487108 0.44343377
0.59938219 0.30801539 0.19254984
0.60047580 0.38397555 0.31804856
0.35264700 0.54208752 0.43557528
0.60709999 0.54061147 0.31068205
0.35338575 0.45893895 0.06840324
0.34532485 0.22954140 0.44205539
0.60205358 0.46058365 0.19833024
0.59557753 0.22953724 0.31390598
0.34889534 0.30781169 0.56472969
0.35090436 0.38467081 0.93982399
0.59925411 0.30855019 0.69354476
0.60008130 0.38663219 0.81216352
0.35268118 0.53702064 0.95257620
0.60053315 0.54051194 0.82139466
0.35131080 0.46383534 0.56116043
0.34578545 0.22912191 0.94274492
0.60137715 0.46480527 0.69130803
0.59563595 0.22985922 0.81464490
0.59619043 0.66141725 0.74521254
0.35480550 0.59615874 0.51592059
0.11281369 0.58940736 0.20932083
0.33461123 0.17804384 0.54049372
0.08429353 0.17734834 0.21593529
0.36345194 0.58926007 0.04646678
0.11388216 0.60386906 0.77874510
0.33453749 0.17759125 0.04107754
0.08469339 0.17965130 0.71398267
0.86713056 0.59176859 0.53637971
0.61490430 0.59126273 0.21158316
0.83437780 0.17845245 0.54090585
0.58476042 0.17786554 0.21591314
0.86158016 0.58989879 0.04360460
0.59628378 0.59588287 0.74354238
0.83459236 0.17758904 0.04093639
0.58447674 0.17901687 0.71439045
0.01300058 0.59405706 0.14978991
0.93351476 0.17522675 0.60112783
0.18330010 0.17383274 0.15583029
0.26330148 0.59392169 0.10646292
0.09193423 0.62517979 0.70719622
0.93357515 0.17400107 0.10106158
0.18421851 0.17587789 0.65424234
0.94969920 0.62154825 0.52943463
0.51493029 0.59496625 0.15139843
0.43361583 0.17469692 0.60074693
0.68368770 0.17427135 0.15575352
0.76339128 0.59419579 0.10501964
0.43354865 0.17412517 0.10119785
0.68380823 0.17553788 0.65438339
0.44139482 0.75110584 0.65032092
0.44174295 0.68736409 0.65117566
0.79336565 0.67955541 0.72013812
0.27148490 0.67909115 0.38400368
0.54529602 0.68025167 0.88136726
0.13536278 0.66514849 0.58050937
0.43522099 0.78920246 0.66088976
0.56437799 0.67565974 0.47206576
position of ions in cartesian coordinates (Angst):
6.50845505 7.79539144 0.67839069
6.51269305 9.75712926 4.81665044
0.76049991 7.78829631 2.08714064
0.76039907 9.71414741 3.44104875
6.58409981 13.73991988 4.75262337
0.79127531 13.61907009 3.31208980
6.49385608 11.62449305 0.71963243
6.48024810 5.82134104 4.79251586
0.76118775 11.61667182 2.08498435
0.73100418 5.80218025 3.39947983
2.68181725 16.77372157 5.60617128
6.51226047 7.80274997 6.12260085
6.50912634 9.73825973 10.17778975
0.76262857 7.83265768 7.52664039
0.76859552 9.81903967 8.81078883
6.52291977 13.60595897 10.30119006
0.78337074 13.74211287 8.91016304
6.52044121 11.76041041 6.07106979
6.48033898 5.80266828 10.21523986
0.77087774 11.79852862 7.48378217
0.73410230 5.83161917 8.83103944
2.67689517 7.79561761 0.67977786
2.68098389 9.74732195 4.80560706
4.59312566 7.80085937 2.08671268
4.60150610 9.72464157 3.44677494
2.70236923 13.72901695 4.72044256
4.65226793 13.69163421 3.36694215
2.70803034 11.62317964 0.74130370
2.64625886 5.81341140 4.79066920
4.61359679 11.66483364 2.14935638
4.56397017 5.81330605 3.40188072
2.67361988 7.79570042 6.12012248
2.68901520 9.74224987 10.18511693
4.59214417 7.81440382 7.51612489
4.59848301 9.79192417 8.80162723
2.70263115 13.60069213 10.32331595
4.60194558 13.68911349 8.90166749
2.69212979 11.74718659 6.08144148
2.64978848 5.80278732 10.21677181
4.60841324 11.77175123 7.49188486
4.56441785 5.82146058 8.82851859
4.56866688 16.75118556 8.07606205
2.71891003 15.09843548 5.59116557
0.86450259 14.92744868 2.26846426
2.56415932 4.50917390 5.85747097
0.64594975 4.49155953 2.34014688
2.78516856 14.92371838 0.50357258
0.87269038 15.29370859 8.43946312
2.56359424 4.49771152 0.44516798
0.64901392 4.54988475 7.73761583
6.64490819 14.98724966 5.81288638
4.71207314 14.97443815 2.29298172
6.39392052 4.51952244 5.86193733
4.48107757 4.50465824 2.33990684
6.60237492 14.93989474 0.47255439
4.56938223 15.09144874 8.05796209
6.39556471 4.49765554 0.44363830
4.47890371 4.53381705 7.74203505
0.09962474 15.04520791 1.62331220
7.15361696 4.43782772 6.51457859
1.40464700 4.40252274 1.68877337
2.01770557 15.04177951 1.15376634
0.70450120 15.83342840 7.66406931
7.15407973 4.40678590 1.09523062
1.41168486 4.45431862 7.09019434
7.27763994 15.74145529 5.73762074
3.94596231 15.06823424 1.64074415
3.32284147 4.42440914 6.51045067
5.23916721 4.41363106 1.68794139
5.84994372 15.04872142 1.13812514
3.32232666 4.40992888 1.09670741
5.24009085 4.44570746 7.09172294
3.38245265 19.02265673 7.04769689
3.38512040 17.40832042 7.05695993
6.07964031 17.21055622 7.80432404
2.08041594 17.19879828 4.16154772
4.17865793 17.22818984 9.55160615
1.03729852 16.84568369 6.29113098
3.33514197 19.98749934 7.16223416
4.32488498 17.11189371 5.11589938
--------------------------------------------------------------------------------------------------------
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 810228. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9213. 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 2361
Maximum index for augmentation-charges 4216 (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 : 1696
total energy-change (2. order) : 0.2102035E+04 (-0.1160400E+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 = 23851.06953323
-Hartree energ DENC = -38026.64622540
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.12693733
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00301485
eigenvalues EBANDS = -532.60550691
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2102.03510599 eV
energy without entropy = 2102.03209113 energy(sigma->0) = 2102.03410104
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) :-0.2243114E+04 (-0.2153905E+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 = 23851.06953323
-Hartree energ DENC = -38026.64622540
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.12693733
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01394201
eigenvalues EBANDS = -2775.73080736
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.07926730 eV
energy without entropy = -141.09320931 energy(sigma->0) = -141.08391464
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.3253894E+03 (-0.3221085E+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 = 23851.06953323
-Hartree energ DENC = -38026.64622540
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.12693733
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02308537
eigenvalues EBANDS = -3101.08317057
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -466.46865789 eV
energy without entropy = -466.44557252 energy(sigma->0) = -466.46096277
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.1234638E+02 (-0.1229584E+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 = 23851.06953323
-Hartree energ DENC = -38026.64622540
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.12693733
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02572504
eigenvalues EBANDS = -3113.42691181
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -478.81503880 eV
energy without entropy = -478.78931376 energy(sigma->0) = -478.80646379
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2168
total energy-change (2. order) :-0.4589714E+00 (-0.4587510E+00)
number of electron 325.9999956 magnetization
augmentation part 12.2289282 magnetization
Broyden mixing:
rms(total) = 0.42746E+01 rms(broyden)= 0.42712E+01
rms(prec ) = 0.44626E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23851.06953323
-Hartree energ DENC = -38026.64622540
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.12693733
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02580538
eigenvalues EBANDS = -3113.88580285
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -479.27401019 eV
energy without entropy = -479.24820481 energy(sigma->0) = -479.26540840
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) : 0.3170402E+02 (-0.1446981E+02)
number of electron 325.9999946 magnetization
augmentation part 9.4287919 magnetization
Broyden mixing:
rms(total) = 0.26995E+01 rms(broyden)= 0.26975E+01
rms(prec ) = 0.27559E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9076
0.9076
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23851.06953323
-Hartree energ DENC = -38433.49549059
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.48087462
PAW double counting = 19880.45681064 -19211.50869549
entropy T*S EENTRO = 0.02136524
eigenvalues EBANDS = -2695.47626394
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.56999210 eV
energy without entropy = -447.59135734 energy(sigma->0) = -447.57711384
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.2598999E+00 (-0.4221255E+01)
number of electron 325.9999958 magnetization
augmentation part 9.1219013 magnetization
Broyden mixing:
rms(total) = 0.13498E+01 rms(broyden)= 0.13478E+01
rms(prec ) = 0.14178E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9992
1.1958 0.8026
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23851.06953323
-Hartree energ DENC = -38483.65155181
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.44298518
PAW double counting = 26829.14605478 -26160.16047487
entropy T*S EENTRO = -0.01369340
eigenvalues EBANDS = -2649.54461934
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.82989204 eV
energy without entropy = -447.81619864 energy(sigma->0) = -447.82532757
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2480
total energy-change (2. order) : 0.7862232E+00 (-0.8060191E+00)
number of electron 325.9999945 magnetization
augmentation part 9.0087866 magnetization
Broyden mixing:
rms(total) = 0.99695E+00 rms(broyden)= 0.99424E+00
rms(prec ) = 0.10744E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0207
1.2821 1.2821 0.4980
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23851.06953323
-Hartree energ DENC = -38491.83201523
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.05217826
PAW double counting = 30748.48656364 -30079.15152830
entropy T*S EENTRO = 0.00679267
eigenvalues EBANDS = -2643.55706728
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.04366882 eV
energy without entropy = -447.05046149 energy(sigma->0) = -447.04593304
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2088
total energy-change (2. order) : 0.1080655E+01 (-0.9194336E+00)
number of electron 325.9999961 magnetization
augmentation part 9.4352388 magnetization
Broyden mixing:
rms(total) = 0.56718E+00 rms(broyden)= 0.56242E+00
rms(prec ) = 0.65610E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1415
2.2281 0.9624 0.9624 0.4132
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23851.06953323
-Hartree energ DENC = -38506.69742302
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.30156240
PAW double counting = 32753.72233380 -32084.18489889
entropy T*S EENTRO = 0.00338158
eigenvalues EBANDS = -2629.05937683
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.96301352 eV
energy without entropy = -445.96639510 energy(sigma->0) = -445.96414071
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.2953884E+00 (-0.5097275E+00)
number of electron 325.9999942 magnetization
augmentation part 9.0781891 magnetization
Broyden mixing:
rms(total) = 0.64435E+00 rms(broyden)= 0.63957E+00
rms(prec ) = 0.72668E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0670
2.2734 1.0341 1.0341 0.6574 0.3360
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23851.06953323
-Hartree energ DENC = -38537.64170205
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.41757115
PAW double counting = 34887.31336564 -34218.02941574
entropy T*S EENTRO = 0.01549891
eigenvalues EBANDS = -2601.28512730
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.25840195 eV
energy without entropy = -446.27390086 energy(sigma->0) = -446.26356825
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) : 0.6711362E+00 (-0.1162134E+00)
number of electron 325.9999948 magnetization
augmentation part 9.1334944 magnetization
Broyden mixing:
rms(total) = 0.25472E+00 rms(broyden)= 0.25429E+00
rms(prec ) = 0.28796E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0769
2.2748 1.3013 0.9499 0.7878 0.7878 0.3601
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23851.06953323
-Hartree energ DENC = -38542.22313012
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.65690683
PAW double counting = 34903.30927395 -34233.92760772
entropy T*S EENTRO = -0.04106566
eigenvalues EBANDS = -2596.31305045
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.58726573 eV
energy without entropy = -445.54620007 energy(sigma->0) = -445.57357718
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) :-0.3327697E-01 (-0.1040870E+00)
number of electron 325.9999956 magnetization
augmentation part 9.3036565 magnetization
Broyden mixing:
rms(total) = 0.30718E+00 rms(broyden)= 0.30396E+00
rms(prec ) = 0.34696E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9912
2.3037 1.2893 0.8981 0.8981 0.5872 0.5872 0.3748
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23851.06953323
-Hartree energ DENC = -38541.02884374
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.62718392
PAW double counting = 34737.73315445 -34068.21448863
entropy T*S EENTRO = -0.06444840
eigenvalues EBANDS = -2597.62450775
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.62054270 eV
energy without entropy = -445.55609430 energy(sigma->0) = -445.59905990
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) : 0.2104008E-01 (-0.7614610E-01)
number of electron 325.9999949 magnetization
augmentation part 9.1712095 magnetization
Broyden mixing:
rms(total) = 0.17371E+00 rms(broyden)= 0.17117E+00
rms(prec ) = 0.19468E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0364
2.0791 1.9179 1.0070 0.8907 0.8907 0.3800 0.5628 0.5628
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23851.06953323
-Hartree energ DENC = -38542.01049302
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.77600668
PAW double counting = 34767.43158717 -34097.95955398
entropy T*S EENTRO = -0.05272287
eigenvalues EBANDS = -2596.73573404
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.59950262 eV
energy without entropy = -445.54677975 energy(sigma->0) = -445.58192833
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.3372816E-01 (-0.6698039E-01)
number of electron 325.9999956 magnetization
augmentation part 9.3103331 magnetization
Broyden mixing:
rms(total) = 0.28849E+00 rms(broyden)= 0.28670E+00
rms(prec ) = 0.33066E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1475
2.6199 2.5155 1.0032 1.0032 0.8789 0.8789 0.6453 0.3913 0.3913
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23851.06953323
-Hartree energ DENC = -38542.37861917
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.72509422
PAW double counting = 34624.17454779 -33954.65057412
entropy T*S EENTRO = -0.06476871
eigenvalues EBANDS = -2596.39031822
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.63323078 eV
energy without entropy = -445.56846207 energy(sigma->0) = -445.61164121
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2120
total energy-change (2. order) : 0.4444037E-01 (-0.1268367E-01)
number of electron 325.9999952 magnetization
augmentation part 9.2459881 magnetization
Broyden mixing:
rms(total) = 0.59007E-01 rms(broyden)= 0.57471E-01
rms(prec ) = 0.67714E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1071
2.7308 2.3576 1.1765 0.9040 0.9040 0.8024 0.8024 0.6121 0.3903 0.3903
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23851.06953323
-Hartree energ DENC = -38543.13450310
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.88100940
PAW double counting = 34547.04698205 -33877.50814160
entropy T*S EENTRO = -0.07824676
eigenvalues EBANDS = -2595.74729783
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.58879040 eV
energy without entropy = -445.51054364 energy(sigma->0) = -445.56270815
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.5881328E-02 (-0.1609220E-02)
number of electron 325.9999951 magnetization
augmentation part 9.2230261 magnetization
Broyden mixing:
rms(total) = 0.29519E-01 rms(broyden)= 0.28083E-01
rms(prec ) = 0.31642E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1113
2.9777 2.4187 0.9221 0.9221 1.1401 0.8677 0.8677 0.7460 0.5743 0.3942
0.3942
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23851.06953323
-Hartree energ DENC = -38543.81891205
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.92918050
PAW double counting = 34566.57527286 -33897.04391598
entropy T*S EENTRO = -0.07395504
eigenvalues EBANDS = -2595.11374945
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.59467173 eV
energy without entropy = -445.52071669 energy(sigma->0) = -445.57002005
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.2628558E-02 (-0.4579583E-03)
number of electron 325.9999952 magnetization
augmentation part 9.2339438 magnetization
Broyden mixing:
rms(total) = 0.20283E-01 rms(broyden)= 0.20205E-01
rms(prec ) = 0.24621E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1077
2.7663 2.3915 1.2091 1.2091 0.9558 0.9558 0.8884 0.8884 0.6208 0.6208
0.3935 0.3935
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23851.06953323
-Hartree energ DENC = -38543.91420873
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.93765331
PAW double counting = 34545.58716600 -33876.04745134
entropy T*S EENTRO = -0.07706893
eigenvalues EBANDS = -2595.03479803
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.59730029 eV
energy without entropy = -445.52023136 energy(sigma->0) = -445.57161065
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.1389658E-02 (-0.2216953E-03)
number of electron 325.9999952 magnetization
augmentation part 9.2354022 magnetization
Broyden mixing:
rms(total) = 0.23956E-01 rms(broyden)= 0.23949E-01
rms(prec ) = 0.28106E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1330
2.5967 2.2272 2.2272 0.9563 0.9563 1.0366 1.0366 0.8005 0.8005 0.7507
0.3938 0.3938 0.5521
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23851.06953323
-Hartree energ DENC = -38543.97390947
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.94479266
PAW double counting = 34556.21912941 -33886.67890455
entropy T*S EENTRO = -0.07736977
eigenvalues EBANDS = -2594.98383567
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.59868995 eV
energy without entropy = -445.52132018 energy(sigma->0) = -445.57290003
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2272
total energy-change (2. order) :-0.1482453E-02 (-0.7736838E-04)
number of electron 325.9999952 magnetization
augmentation part 9.2278875 magnetization
Broyden mixing:
rms(total) = 0.11495E-01 rms(broyden)= 0.11434E-01
rms(prec ) = 0.13388E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1461
2.7130 2.2941 2.2941 1.1000 1.1000 1.0289 1.0289 0.8321 0.8321 0.7758
0.6293 0.6293 0.3936 0.3936
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23851.06953323
-Hartree energ DENC = -38544.11694314
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.96164368
PAW double counting = 34571.01532462 -33901.48533783
entropy T*S EENTRO = -0.07651862
eigenvalues EBANDS = -2594.84974854
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.60017240 eV
energy without entropy = -445.52365378 energy(sigma->0) = -445.57466619
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) :-0.1899065E-02 (-0.2469179E-03)
number of electron 325.9999951 magnetization
augmentation part 9.2199086 magnetization
Broyden mixing:
rms(total) = 0.17790E-01 rms(broyden)= 0.17624E-01
rms(prec ) = 0.20211E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2080
3.3529 2.5471 2.2724 1.0341 1.0341 1.2536 1.1037 0.9310 0.9310 0.8078
0.8078 0.6666 0.5906 0.3936 0.3936
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23851.06953323
-Hartree energ DENC = -38543.89968891
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.95969734
PAW double counting = 34561.28204800 -33891.75315682
entropy T*S EENTRO = -0.07435810
eigenvalues EBANDS = -2595.06802042
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.60207147 eV
energy without entropy = -445.52771337 energy(sigma->0) = -445.57728543
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) :-0.1554043E-02 (-0.1175175E-03)
number of electron 325.9999952 magnetization
augmentation part 9.2277628 magnetization
Broyden mixing:
rms(total) = 0.31177E-02 rms(broyden)= 0.29189E-02
rms(prec ) = 0.36012E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2368
3.7888 2.7236 2.4221 1.0404 1.0404 1.1840 1.1840 0.9192 0.9192 0.8428
0.8428 0.8148 0.6938 0.5849 0.3936 0.3936
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23851.06953323
-Hartree energ DENC = -38543.63335629
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.94890161
PAW double counting = 34542.36762230 -33872.82969909
entropy T*S EENTRO = -0.07582249
eigenvalues EBANDS = -2595.33267899
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.60362551 eV
energy without entropy = -445.52780302 energy(sigma->0) = -445.57835135
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1760
total energy-change (2. order) :-0.8010774E-03 (-0.2791505E-04)
number of electron 325.9999952 magnetization
augmentation part 9.2271778 magnetization
Broyden mixing:
rms(total) = 0.28830E-02 rms(broyden)= 0.28788E-02
rms(prec ) = 0.32516E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3078
4.8938 2.7512 2.3818 1.5226 0.9719 0.9719 1.1595 1.1595 0.9767 0.9767
0.8591 0.8591 0.3936 0.3936 0.6879 0.6879 0.5852
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23851.06953323
-Hartree energ DENC = -38543.56588421
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.94921872
PAW double counting = 34545.74321726 -33876.20529375
entropy T*S EENTRO = -0.07553155
eigenvalues EBANDS = -2595.40156049
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.60442659 eV
energy without entropy = -445.52889504 energy(sigma->0) = -445.57924940
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1768
total energy-change (2. order) :-0.5463509E-03 (-0.1963166E-04)
number of electron 325.9999952 magnetization
augmentation part 9.2298113 magnetization
Broyden mixing:
rms(total) = 0.76292E-02 rms(broyden)= 0.75906E-02
rms(prec ) = 0.87686E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3458
5.6749 2.7666 2.4411 1.7109 0.9809 0.9809 1.3191 1.0419 0.9964 0.9964
0.9060 0.9060 0.3936 0.3936 0.7509 0.7509 0.5859 0.6281
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23851.06953323
-Hartree energ DENC = -38543.49146249
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.94711762
PAW double counting = 34547.17733900 -33877.63848580
entropy T*S EENTRO = -0.07620850
eigenvalues EBANDS = -2595.47468019
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.60497294 eV
energy without entropy = -445.52876443 energy(sigma->0) = -445.57957010
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1568
total energy-change (2. order) :-0.1448905E-03 (-0.5468504E-05)
number of electron 325.9999952 magnetization
augmentation part 9.2281519 magnetization
Broyden mixing:
rms(total) = 0.26128E-02 rms(broyden)= 0.25969E-02
rms(prec ) = 0.29674E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3669
6.2424 2.6020 2.6020 1.5684 1.5684 0.9788 0.9788 1.1896 1.0759 1.0759
0.9087 0.9087 0.7913 0.7913 0.3936 0.3936 0.6971 0.5855 0.6182
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23851.06953323
-Hartree energ DENC = -38543.50905552
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.95087445
PAW double counting = 34550.30745950 -33880.77002920
entropy T*S EENTRO = -0.07585876
eigenvalues EBANDS = -2595.45991573
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.60511783 eV
energy without entropy = -445.52925907 energy(sigma->0) = -445.57983157
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1128
total energy-change (2. order) :-0.1020080E-03 (-0.2092820E-05)
number of electron 325.9999952 magnetization
augmentation part 9.2272009 magnetization
Broyden mixing:
rms(total) = 0.66575E-03 rms(broyden)= 0.62104E-03
rms(prec ) = 0.70103E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3963
6.6406 2.7905 2.4415 2.2544 0.9779 0.9779 1.2791 1.2791 1.1441 1.1441
0.9058 0.9058 0.8386 0.8386 0.3936 0.3936 0.8270 0.7097 0.5915 0.5915
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23851.06953323
-Hartree energ DENC = -38543.49946945
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.95205637
PAW double counting = 34552.13915623 -33882.60242437
entropy T*S EENTRO = -0.07568347
eigenvalues EBANDS = -2595.47026257
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.60521984 eV
energy without entropy = -445.52953636 energy(sigma->0) = -445.57999201
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1128
total energy-change (2. order) :-0.8202941E-04 (-0.8081696E-06)
number of electron 325.9999952 magnetization
augmentation part 9.2267808 magnetization
Broyden mixing:
rms(total) = 0.82227E-03 rms(broyden)= 0.81119E-03
rms(prec ) = 0.93703E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4270
7.1583 2.7756 2.4802 2.4802 1.3765 1.3765 0.9791 0.9791 1.1857 1.1857
0.9246 0.9246 0.3936 0.3936 0.8620 0.8620 0.8608 0.8608 0.7179 0.5903
0.5998
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23851.06953323
-Hartree energ DENC = -38543.46302964
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.95127283
PAW double counting = 34552.76835032 -33883.23167664
entropy T*S EENTRO = -0.07559721
eigenvalues EBANDS = -2595.50602895
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.60530186 eV
energy without entropy = -445.52970465 energy(sigma->0) = -445.58010279
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 944
total energy-change (2. order) :-0.3366664E-04 (-0.3498174E-06)
number of electron 325.9999952 magnetization
augmentation part 9.2271043 magnetization
Broyden mixing:
rms(total) = 0.33639E-03 rms(broyden)= 0.32998E-03
rms(prec ) = 0.38988E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4851
7.5213 3.1460 2.6276 2.6276 1.7149 1.7149 0.9818 0.9818 1.1969 1.1969
0.9149 0.9149 0.3936 0.3936 0.9631 0.9631 0.8454 0.8454 0.8346 0.7057
0.5884 0.6008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23851.06953323
-Hartree energ DENC = -38543.43288307
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.95011899
PAW double counting = 34552.13989290 -33882.60301080
entropy T*S EENTRO = -0.07568594
eigenvalues EBANDS = -2595.53517504
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.60533553 eV
energy without entropy = -445.52964959 energy(sigma->0) = -445.58010688
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1064
total energy-change (2. order) :-0.4050888E-04 (-0.2326094E-06)
number of electron 325.9999952 magnetization
augmentation part 9.2270995 magnetization
Broyden mixing:
rms(total) = 0.12443E-03 rms(broyden)= 0.12425E-03
rms(prec ) = 0.14827E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4849
7.7018 3.5261 2.4290 2.4290 2.0315 0.9815 0.9815 1.2465 1.2465 1.2740
1.2740 0.9174 0.9174 1.0257 1.0257 0.3936 0.3936 0.8236 0.8236 0.8153
0.7060 0.5880 0.6013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23851.06953323
-Hartree energ DENC = -38543.39783661
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.94946769
PAW double counting = 34552.00068528 -33882.46381125
entropy T*S EENTRO = -0.07567002
eigenvalues EBANDS = -2595.56961855
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.60537604 eV
energy without entropy = -445.52970602 energy(sigma->0) = -445.58015270
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.8781590E-05 (-0.1924823E-06)
number of electron 325.9999952 magnetization
augmentation part 9.2270995 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23851.06953323
-Hartree energ DENC = -38543.39353991
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.94988933
PAW double counting = 34552.32375863 -33882.78703803
entropy T*S EENTRO = -0.07559317
eigenvalues EBANDS = -2595.57426911
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.60538482 eV
energy without entropy = -445.52979165 energy(sigma->0) = -445.58018710
--------------------------------------------------------------------------------------------------------
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 -89.8713 2 -89.8860 3 -89.8688 4 -89.8665 5 -90.0139
6 -90.0310 7 -89.7460 8 -90.2214 9 -89.7570 10 -90.2143
11 -90.0863 12 -89.8457 13 -89.8782 14 -89.8700 15 -89.9551
16 -90.0854 17 -90.1069 18 -89.8548 19 -90.2063 20 -89.9068
21 -90.2208 22 -89.8724 23 -89.9110 24 -89.8732 25 -89.8583
26 -90.0202 27 -90.0490 28 -89.7418 29 -90.2262 30 -89.7621
31 -90.2171 32 -89.8536 33 -89.8877 34 -89.8541 35 -89.9204
36 -90.0650 37 -90.1896 38 -89.8825 39 -90.2071 40 -89.9039
41 -90.2171 42 -90.2384 43 -76.1767 44 -76.7913 45 -76.9998
46 -76.9981 47 -76.7301 48 -76.3244 49 -76.9994 50 -77.0048
51 -76.4008 52 -76.7717 53 -76.9913 54 -76.9970 55 -76.7957
56 -76.5370 57 -76.9991 58 -76.9933 59 -40.0192 60 -40.3077
61 -40.3359 62 -39.8836 63 -40.0733 64 -40.3321 65 -40.3126
66 -39.9714 67 -39.9408 68 -40.3186 69 -40.3319 70 -39.9742
71 -40.3357 72 -40.3042 73 -37.6855 74 -68.2993 75 -80.4395
76 -79.7070 77 -80.3268 78 -79.6186 79 -77.8526 80 -79.5181
E-fermi : -0.8989 XC(G=0): -5.5309 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -24.2977 2.00000
3 -24.1387 2.00000
4 -23.3400 2.00000
5 -23.1508 2.00000
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134 -3.3575 2.00000
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138 -2.6456 2.00000
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160 -1.4671 2.00044
161 -1.0786 2.02223
162 -0.9538 1.44531
163 -0.8968 0.98216
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166 0.6110 -0.00000
167 0.6197 -0.00000
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180 1.5859 -0.00000
181 1.6855 -0.00000
182 1.7012 -0.00000
183 2.0413 -0.00000
184 2.0531 -0.00000
185 2.1090 -0.00000
186 2.1919 -0.00000
187 2.2508 -0.00000
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189 2.3719 -0.00000
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192 2.4549 -0.00000
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199 2.9703 -0.00000
200 3.0659 -0.00000
201 3.1415 -0.00000
202 3.1627 -0.00000
203 3.1673 -0.00000
204 3.1845 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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2 -24.2972 2.00000
3 -24.1385 2.00000
4 -23.3404 2.00000
5 -23.1493 2.00000
6 -22.1519 2.00000
7 -21.5827 2.00000
8 -21.5786 2.00000
9 -21.5487 2.00000
10 -21.5454 2.00000
11 -21.4496 2.00000
12 -21.4115 2.00000
13 -20.8902 2.00000
14 -20.8863 2.00000
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16 -20.8470 2.00000
17 -20.6721 2.00000
18 -20.6415 2.00000
19 -20.6041 2.00000
20 -20.5530 2.00000
21 -20.5181 2.00000
22 -20.1804 2.00000
23 -15.0962 2.00000
24 -11.8600 2.00000
25 -11.8492 2.00000
26 -11.2239 2.00000
27 -11.2075 2.00000
28 -10.9774 2.00000
29 -10.9706 2.00000
30 -10.8516 2.00000
31 -10.8421 2.00000
32 -10.7084 2.00000
33 -10.6715 2.00000
34 -10.5480 2.00000
35 -10.5178 2.00000
36 -10.3328 2.00000
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38 -10.2998 2.00000
39 -10.2887 2.00000
40 -9.7476 2.00000
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50 -8.6998 2.00000
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142 -3.0183 2.00000
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144 -2.9055 2.00000
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147 -2.3620 2.00000
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152 -2.1655 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 -24.1381 2.00000
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162 -0.9731 1.58216
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 30048.00122-35780.11693 29583.11939 85.18948 72.97629 60.24132
Hartree 34450.48117-29415.63513 33508.68059 25.07145 65.93013 43.85111
E(xc) -1328.10509 -1329.66478 -1327.45551 0.30769 -0.11979 -0.13552
Local -68757.35402 60929.13443-67312.14916 -108.60296 -143.38319 -108.70867
n-local 890.12402 906.07825 907.57314 -0.83996 1.10703 3.73075
augment -22.64599 -20.32059 -24.09911 -0.32702 -0.14030 0.73742
Kinetic 4565.57453 4547.11625 4503.47350 -2.53412 2.98197 -0.14380
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -9.3674961 -18.8518512 -16.3005073 -1.7354259 -0.6478693 -0.4273997
in kB -7.1357576 -14.3605333 -12.4170287 -1.3219732 -0.4935191 -0.3255748
external PRESSURE = -11.3044398 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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0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
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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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-.413E+02 0.110E+03 0.301E+02 0.466E+02 -.111E+03 -.348E+02 -.529E+01 0.900E+00 0.464E+01 -.225E-04 -.584E-03 0.800E-05
-.297E+02 -.120E+03 0.247E+02 0.346E+02 0.126E+03 -.251E+02 -.491E+01 -.613E+01 0.393E+00 -.865E-04 0.218E-02 0.535E-03
0.368E+02 -.826E+02 0.314E+02 -.420E+02 0.835E+02 -.359E+02 0.511E+01 -.895E+00 0.448E+01 -.353E-04 0.167E-02 0.118E-03
-.414E+02 0.110E+03 -.312E+02 0.467E+02 -.111E+03 0.359E+02 -.529E+01 0.830E+00 -.469E+01 -.318E-04 -.594E-03 -.390E-04
-.416E+02 0.111E+03 0.312E+02 0.469E+02 -.111E+03 -.359E+02 -.530E+01 0.876E+00 0.470E+01 -.213E-04 -.759E-03 -.182E-05
0.344E+02 -.846E+02 -.335E+02 -.395E+02 0.857E+02 0.381E+02 0.500E+01 -.993E+00 -.454E+01 -.165E-03 0.159E-02 0.894E-04
-.417E+02 0.110E+03 -.311E+02 0.470E+02 -.111E+03 0.358E+02 -.531E+01 0.853E+00 -.471E+01 -.849E-05 -.756E-03 0.373E-04
-.413E+02 0.110E+03 0.304E+02 0.466E+02 -.111E+03 -.351E+02 -.528E+01 0.848E+00 0.466E+01 -.364E-04 -.585E-03 0.105E-04
-.770E+00 -.564E+02 0.569E+01 0.103E+01 0.493E+02 -.632E+01 -.345E+00 0.698E+01 0.852E+00 0.161E-03 -.433E-02 -.110E-03
0.487E+02 -.570E+03 -.849E+02 -.548E+02 0.582E+03 0.865E+02 0.606E+01 -.122E+02 -.164E+01 0.184E-02 0.183E-02 0.333E-03
-.205E+03 -.809E+03 -.666E+02 0.249E+03 0.824E+03 0.584E+02 -.445E+02 -.151E+02 0.821E+01 -.126E-01 0.807E-02 -.768E-02
0.113E+03 -.826E+03 0.344E+03 -.129E+03 0.838E+03 -.384E+03 0.166E+02 -.123E+02 0.399E+02 0.736E-02 0.740E-02 0.123E-01
0.435E+02 -.801E+03 -.328E+03 -.559E+02 0.816E+03 0.371E+03 0.126E+02 -.160E+02 -.429E+02 -.585E-02 0.793E-02 -.187E-01
0.184E+03 -.749E+03 -.221E+02 -.207E+03 0.758E+03 0.309E+02 0.243E+02 -.888E+01 -.910E+01 0.139E-01 0.123E-01 0.658E-02
0.183E+02 -.837E+03 -.335E+02 -.207E+02 0.884E+03 0.393E+02 0.248E+01 -.466E+02 -.592E+01 0.588E-03 -.170E-01 -.124E-02
-.235E+03 -.758E+03 0.247E+03 0.266E+03 0.766E+03 -.257E+03 -.309E+02 -.838E+01 0.972E+01 -.892E-02 0.112E-01 0.258E-01
-----------------------------------------------------------------------------------------------
-.769E+02 0.624E+02 0.405E+02 0.227E-12 -.341E-12 -.171E-12 0.770E+02 -.626E+02 -.404E+02 -.377E-02 0.179E+00 0.172E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50846 7.79539 0.67839 0.002046 -0.001494 0.007011
6.51269 9.75713 4.81665 0.003443 -0.003030 -0.012707
0.76050 7.78830 2.08714 0.000243 -0.001549 -0.003317
0.76040 9.71415 3.44105 0.000910 -0.005786 0.021242
6.58410 13.73992 4.75262 -0.057586 -0.115086 -0.020273
0.79128 13.61907 3.31209 0.096238 0.051697 0.085115
6.49386 11.62449 0.71963 0.059085 -0.032632 -0.005714
6.48025 5.82134 4.79252 0.001476 -0.005640 -0.007141
0.76119 11.61667 2.08498 0.022139 -0.012499 0.025261
0.73100 5.80218 3.39948 0.002017 -0.003314 0.006095
2.68182 16.77372 5.60617 -0.230453 -0.173692 0.128389
6.51226 7.80275 6.12260 0.000110 -0.000549 0.007711
6.50913 9.73826 10.17779 0.009583 -0.024259 -0.018048
0.76263 7.83266 7.52664 0.002380 -0.006563 -0.010904
0.76860 9.81904 8.81079 0.000843 0.016584 0.019167
6.52292 13.60596 10.30119 0.060016 0.011164 -0.000701
0.78337 13.74211 8.91016 0.018553 0.184979 -0.106584
6.52044 11.76041 6.07107 0.005736 -0.021944 0.026448
6.48034 5.80267 10.21524 0.000268 -0.003270 -0.004798
0.77088 11.79853 7.48378 0.003767 0.134189 0.060675
0.73410 5.83162 8.83104 -0.001303 -0.007303 0.008111
2.67690 7.79562 0.67978 0.000859 0.000316 0.006858
2.68098 9.74732 4.80561 -0.003805 0.084224 0.005582
4.59313 7.80086 2.08671 0.002150 -0.010901 -0.002708
4.60151 9.72464 3.44677 -0.003890 -0.027223 0.020374
2.70237 13.72902 4.72044 0.107761 0.013654 -0.017600
4.65227 13.69163 3.36694 -0.038950 0.003088 0.034169
2.70803 11.62318 0.74130 -0.030506 -0.033177 -0.004453
2.64626 5.81341 4.79067 0.001518 0.004618 -0.011902
4.61360 11.66483 2.14936 0.001514 -0.053181 -0.064376
4.56397 5.81331 3.40188 -0.000589 -0.001877 -0.000731
2.67362 7.79570 6.12012 0.006001 0.024486 0.004796
2.68902 9.74225 10.18512 -0.008635 -0.003918 -0.017926
4.59214 7.81440 7.51612 0.001915 0.000362 -0.001326
4.59848 9.79192 8.80163 -0.000353 -0.007287 0.019556
2.70263 13.60069 10.32332 -0.050946 -0.008666 -0.009981
4.60195 13.68911 8.90167 -0.020524 0.159921 -0.117639
2.69213 11.74719 6.08144 -0.020175 0.204336 -0.032028
2.64979 5.80279 10.21677 0.002492 -0.002394 -0.005049
4.60841 11.77175 7.49188 -0.017988 -0.030734 -0.005804
4.56442 5.82146 8.82852 0.000872 -0.003234 0.005594
4.56867 16.75119 8.07606 -0.171410 -0.017443 0.097248
2.71891 15.09844 5.59117 -0.007765 -0.399938 0.071240
0.86450 14.92745 2.26846 0.001390 0.015450 -0.031050
2.56416 4.50917 5.85747 -0.003260 0.010553 -0.002923
0.64595 4.49156 2.34015 -0.001703 0.004716 0.005666
2.78517 14.92372 0.50357 0.040896 0.000305 0.028129
0.87269 15.29371 8.43946 0.256598 -0.991458 1.172524
2.56359 4.49771 0.44517 -0.002872 0.004983 -0.005419
0.64901 4.54988 7.73762 -0.004292 0.003897 0.006191
6.64491 14.98725 5.81289 0.127812 0.061345 0.038576
4.71207 14.97444 2.29298 0.059475 -0.001061 -0.044416
6.39392 4.51952 5.86194 -0.003412 -0.000521 -0.005152
4.48108 4.50466 2.33991 -0.003458 0.004831 0.004616
6.60237 14.93989 0.47255 -0.000677 -0.005663 0.026345
4.56938 15.09145 8.05796 0.074473 0.149843 0.124302
6.39556 4.49766 0.44364 -0.002078 0.006100 -0.007571
4.47890 4.53382 7.74204 -0.002894 0.001188 0.006231
0.09962 15.04521 1.62331 -0.039067 0.011525 -0.040096
7.15362 4.43783 6.51458 0.007243 -0.004914 0.005046
1.40465 4.40252 1.68877 0.005230 -0.005079 -0.005076
2.01771 15.04178 1.15377 0.005160 0.015735 0.000781
0.70450 15.83343 7.66407 -0.090602 0.707553 -1.140104
7.15408 4.40679 1.09523 0.004680 -0.005400 0.003236
1.41168 4.45432 7.09019 0.006024 -0.004925 -0.005864
7.27764 15.74146 5.73762 -0.042426 0.091717 -0.025896
3.94596 15.06823 1.64074 -0.038044 0.019559 0.021692
3.32284 4.42441 6.51045 0.009466 -0.002398 0.005125
5.23917 4.41363 1.68794 0.005536 -0.002904 -0.003515
5.84994 15.04872 1.13813 -0.052153 0.048805 0.030495
3.32233 4.40993 1.09671 0.005302 -0.004912 0.005334
5.24009 4.44571 7.09172 0.006927 -0.007297 -0.005410
3.38245 19.02266 7.04770 -0.084562 -0.122898 0.217516
3.38512 17.40832 7.05696 -0.053653 0.177567 -0.066583
6.07964 17.21056 7.80432 -0.406839 -0.061318 0.012318
2.08042 17.19880 4.16155 0.175801 0.270845 0.191928
4.17866 17.22819 9.55161 0.203905 -0.154699 0.107492
1.03730 16.84568 6.29113 0.599184 -0.135256 -0.304502
3.33514 19.98750 7.16223 0.021983 0.395245 -0.063224
4.32488 17.11189 5.11590 -0.534147 -0.366096 -0.435672
-----------------------------------------------------------------------------------
total drift: 0.049165 0.029768 0.067390
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.6053848216 eV
energy without entropy= -445.5297916540 energy(sigma->0) = -445.58018710
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 11.4 %
volume of typ 2: 1.2 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.724 0.925 0.057 1.706
2 0.723 0.930 0.061 1.714
3 0.724 0.926 0.057 1.707
4 0.723 0.934 0.062 1.719
5 0.705 0.922 0.171 1.799
6 0.712 0.921 0.154 1.788
7 0.727 0.941 0.060 1.727
8 0.707 0.915 0.148 1.769
9 0.726 0.939 0.060 1.725
10 0.706 0.916 0.148 1.771
11 0.593 0.880 0.447 1.919
12 0.725 0.927 0.057 1.709
13 0.723 0.932 0.062 1.717
14 0.725 0.922 0.057 1.704
15 0.723 0.918 0.060 1.701
16 0.716 0.915 0.153 1.784
17 0.706 0.904 0.178 1.788
18 0.727 0.919 0.055 1.702
19 0.706 0.917 0.149 1.772
20 0.726 0.910 0.054 1.690
21 0.706 0.914 0.149 1.770
22 0.724 0.925 0.057 1.706
23 0.723 0.926 0.061 1.711
24 0.724 0.925 0.057 1.706
25 0.723 0.935 0.063 1.721
26 0.704 0.915 0.180 1.799
27 0.714 0.912 0.153 1.779
28 0.727 0.940 0.059 1.725
29 0.706 0.914 0.148 1.769
30 0.727 0.935 0.059 1.722
31 0.706 0.915 0.148 1.770
32 0.725 0.926 0.057 1.708
33 0.723 0.929 0.062 1.714
34 0.725 0.925 0.057 1.707
35 0.723 0.924 0.061 1.708
36 0.715 0.916 0.154 1.785
37 0.706 0.909 0.172 1.787
38 0.726 0.914 0.055 1.695
39 0.706 0.917 0.149 1.772
40 0.725 0.917 0.055 1.698
41 0.706 0.915 0.149 1.770
42 0.626 0.944 0.476 2.046
43 1.238 2.967 0.005 4.210
44 1.247 2.939 0.009 4.196
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.247 2.937 0.009 4.194
48 1.238 2.973 0.009 4.219
49 1.247 2.932 0.009 4.188
50 1.246 2.933 0.009 4.189
51 1.244 2.945 0.010 4.198
52 1.247 2.937 0.009 4.193
53 1.247 2.932 0.009 4.188
54 1.247 2.932 0.009 4.188
55 1.248 2.936 0.009 4.193
56 1.238 2.963 0.005 4.206
57 1.247 2.932 0.009 4.188
58 1.247 2.933 0.009 4.188
59 0.137 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.136 0.006 0.000 0.142
63 0.147 0.007 0.000 0.154
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.142 0.006 0.000 0.148
67 0.136 0.006 0.000 0.142
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.136 0.006 0.000 0.143
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.134 0.007 0.000 0.141
74 1.017 2.057 0.007 3.081
75 1.475 3.744 0.006 5.225
76 1.474 3.748 0.005 5.227
77 1.475 3.747 0.006 5.227
78 1.471 3.732 0.003 5.206
79 1.471 3.747 0.007 5.225
80 1.481 3.697 0.004 5.182
--------------------------------------------------
tot 61.81 110.32 5.01 177.14
total amount of memory used by VASP MPI-rank0 810228. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9213. 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): 809.462
User time (sec): 807.866
System time (sec): 1.596
Elapsed time (sec): 809.558
Maximum memory used (kb): 1588180.
Average memory used (kb): N/A
Minor page faults: 167993
Major page faults: 0
Voluntary context switches: 8407