iterations/neb0_image02_iter52_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 19:50:37
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.848 0.307 0.063- 13 2.36 3 2.38 24 2.38 19 2.38
2 0.849 0.385 0.445- 12 2.36 4 2.36 25 2.36 18 2.37
3 0.098 0.307 0.193- 4 2.36 1 2.38 22 2.38 10 2.38
4 0.098 0.383 0.318- 9 2.34 2 2.36 3 2.36 23 2.36
5 0.855 0.541 0.436- 51 1.66 6 2.35 27 2.36 18 2.39
6 0.103 0.537 0.308- 44 1.69 5 2.35 26 2.35 9 2.36
7 0.850 0.459 0.065- 13 2.34 16 2.36 9 2.36 30 2.36
8 0.845 0.229 0.442- 53 1.69 10 2.36 31 2.37 12 2.39
9 0.099 0.458 0.193- 4 2.34 6 2.36 28 2.36 7 2.36
10 0.095 0.228 0.314- 46 1.69 8 2.36 29 2.36 3 2.38
11 0.338 0.656 0.525- 76 1.59 78 1.62 43 1.63 74 1.68
12 0.848 0.308 0.564- 2 2.36 34 2.37 14 2.37 8 2.39
13 0.849 0.383 0.939- 7 2.34 35 2.36 1 2.36 15 2.36
14 0.099 0.308 0.694- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.099 0.386 0.812- 33 2.36 14 2.36 13 2.36 20 2.38
16 0.850 0.537 0.949- 55 1.68 17 2.35 37 2.36 7 2.36
17 0.100 0.541 0.823- 48 1.66 16 2.35 36 2.35 20 2.39
18 0.850 0.464 0.563- 2 2.37 20 2.37 40 2.38 5 2.39
19 0.845 0.228 0.943- 57 1.69 41 2.36 21 2.36 1 2.38
20 0.099 0.465 0.693- 18 2.37 38 2.38 15 2.38 17 2.39
21 0.095 0.229 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.348 0.307 0.063- 33 2.36 24 2.38 3 2.38 39 2.38
23 0.348 0.385 0.445- 32 2.36 4 2.36 25 2.36 38 2.37
24 0.598 0.307 0.193- 25 2.36 22 2.38 1 2.38 31 2.38
25 0.599 0.383 0.318- 30 2.34 24 2.36 2 2.36 23 2.36
26 0.355 0.539 0.432- 43 1.65 27 2.35 6 2.35 38 2.38
27 0.606 0.538 0.308- 52 1.68 26 2.35 5 2.36 30 2.36
28 0.350 0.458 0.066- 33 2.34 36 2.35 9 2.36 30 2.36
29 0.345 0.229 0.442- 45 1.69 31 2.36 10 2.36 32 2.39
30 0.601 0.459 0.193- 25 2.34 27 2.36 7 2.36 28 2.36
31 0.595 0.228 0.314- 54 1.69 29 2.36 8 2.37 24 2.38
32 0.348 0.307 0.564- 23 2.36 14 2.37 34 2.37 29 2.39
33 0.349 0.383 0.939- 28 2.34 22 2.36 15 2.36 35 2.36
34 0.598 0.308 0.693- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.599 0.386 0.812- 34 2.36 13 2.36 33 2.36 40 2.37
36 0.348 0.537 0.951- 47 1.68 37 2.35 28 2.35 17 2.35
37 0.597 0.539 0.825- 56 1.65 36 2.35 16 2.36 40 2.38
38 0.349 0.464 0.564- 23 2.37 40 2.37 20 2.38 26 2.38
39 0.345 0.228 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.600 0.464 0.692- 35 2.37 38 2.37 18 2.38 37 2.38
41 0.595 0.229 0.815- 58 1.69 19 2.36 39 2.36 34 2.39
42 0.600 0.658 0.743- 77 1.60 75 1.61 56 1.63 74 1.69
43 0.358 0.592 0.520- 11 1.63 26 1.65
44 0.112 0.590 0.212- 59 1.01 6 1.69
45 0.334 0.178 0.541- 68 1.01 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.362 0.589 0.046- 62 1.01 36 1.68
48 0.121 0.598 0.748- 63 0.98 17 1.66
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.084 0.178 0.715- 65 1.01 21 1.69
51 0.848 0.595 0.522- 66 0.98 5 1.66
52 0.614 0.590 0.211- 67 1.01 27 1.68
53 0.834 0.178 0.542- 60 1.01 8 1.69
54 0.584 0.177 0.216- 69 1.00 31 1.69
55 0.862 0.590 0.044- 70 1.01 16 1.68
56 0.594 0.594 0.744- 42 1.63 37 1.65
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.584 0.178 0.715- 72 1.01 41 1.69
59 0.012 0.593 0.152- 44 1.01
60 0.933 0.175 0.602- 53 1.01
61 0.183 0.173 0.156- 46 1.00
62 0.262 0.593 0.106- 47 1.01
63 0.023 0.622 0.738- 48 0.98
64 0.933 0.173 0.101- 57 1.00
65 0.183 0.175 0.655- 50 1.01
66 0.942 0.621 0.519- 51 0.98
67 0.513 0.593 0.152- 52 1.01
68 0.433 0.174 0.602- 45 1.01
69 0.683 0.173 0.156- 54 1.00
70 0.762 0.594 0.105- 55 1.01
71 0.433 0.173 0.101- 49 1.00
72 0.683 0.175 0.655- 58 1.01
73 0.454 0.724 0.641- 74 1.04
74 0.460 0.683 0.638- 73 1.04 11 1.68 42 1.69
75 0.802 0.674 0.721- 42 1.61
76 0.376 0.680 0.392- 11 1.59
77 0.561 0.681 0.877- 42 1.60
78 0.132 0.669 0.543- 11 1.62
79 0.439 0.792 0.656- 80 1.64
80 0.573 0.782 0.540- 79 1.64
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)
0.848231510 0.306932610 0.063216180
0.848521810 0.385162450 0.444828650
0.098096600 0.306881210 0.193062690
0.098312290 0.383150810 0.317908590
0.854696200 0.540912440 0.435600390
0.103070360 0.537317380 0.308134280
0.850056870 0.458518190 0.064758620
0.844689600 0.229114560 0.442048330
0.099425610 0.458406520 0.193058080
0.094628960 0.228397470 0.314160860
0.337541990 0.656323240 0.525124050
0.848473180 0.307536550 0.564473930
0.849170030 0.383476500 0.939059790
0.098561410 0.307879640 0.693510700
0.099291400 0.385994270 0.812169340
0.850326690 0.537255120 0.948672170
0.100173910 0.541155580 0.823294160
0.850083050 0.464030920 0.562851690
0.844733700 0.228340740 0.942631500
0.098864120 0.464841670 0.693232130
0.094807720 0.229163950 0.814987780
0.348045330 0.306892770 0.063250100
0.348494250 0.385119640 0.444628060
0.598125870 0.306858370 0.192899130
0.598719560 0.383113450 0.317778350
0.354874620 0.538815680 0.432440510
0.606215030 0.537626260 0.307951460
0.349632340 0.458139450 0.066205770
0.344727920 0.229000150 0.441973060
0.600686260 0.458551670 0.193088700
0.594691580 0.228433230 0.314092010
0.348387730 0.307479890 0.564266840
0.349018610 0.383448540 0.939397770
0.598365580 0.307717560 0.693409870
0.599002630 0.385602140 0.812302010
0.347973200 0.536536670 0.950823610
0.597178410 0.538616350 0.825222380
0.348947010 0.463541570 0.563585820
0.344714340 0.228314480 0.942722630
0.599623900 0.463833350 0.692176860
0.594699680 0.229114140 0.814964190
0.600425010 0.657844760 0.742885320
0.357833910 0.592402140 0.519610120
0.111519710 0.589701710 0.212406120
0.333846380 0.177749880 0.541316800
0.083598110 0.176715880 0.216016320
0.361925920 0.588733850 0.046401260
0.120955090 0.597817310 0.747750120
0.333690070 0.176709590 0.041052330
0.083875680 0.178229100 0.714760920
0.848107970 0.594856950 0.522163570
0.613904540 0.589549650 0.211257290
0.833713350 0.177938270 0.541576180
0.583796100 0.176746830 0.215965660
0.861666420 0.589563100 0.044407010
0.593748330 0.593660160 0.743582060
0.833818000 0.176755970 0.041011870
0.583761600 0.178134030 0.714894730
0.011760670 0.593164580 0.151992500
0.932982220 0.174688350 0.601761640
0.182588750 0.173277920 0.155824260
0.261990290 0.593390850 0.106100440
0.022876790 0.622031940 0.737823100
0.932743230 0.173363720 0.101292890
0.183224200 0.174830450 0.654687630
0.941681590 0.621196390 0.519361880
0.512819950 0.593321620 0.151920790
0.433021530 0.174464920 0.601545790
0.682736040 0.173337160 0.155723470
0.761877860 0.593660220 0.104882190
0.432659010 0.173303430 0.101278340
0.683088350 0.174814340 0.654774930
0.454327170 0.724044340 0.640809090
0.459991090 0.682934830 0.638176330
0.801722780 0.673804260 0.721130330
0.375649620 0.680385690 0.391964920
0.560688580 0.680647650 0.877298520
0.131895970 0.669018460 0.542902820
0.438524330 0.792239750 0.655763980
0.573125580 0.781857060 0.540214790
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)
0.84823151 0.30693261 0.06321618
0.84852181 0.38516245 0.44482865
0.09809660 0.30688121 0.19306269
0.09831229 0.38315081 0.31790859
0.85469620 0.54091244 0.43560039
0.10307036 0.53731738 0.30813428
0.85005687 0.45851819 0.06475862
0.84468960 0.22911456 0.44204833
0.09942561 0.45840652 0.19305808
0.09462896 0.22839747 0.31416086
0.33754199 0.65632324 0.52512405
0.84847318 0.30753655 0.56447393
0.84917003 0.38347650 0.93905979
0.09856141 0.30787964 0.69351070
0.09929140 0.38599427 0.81216934
0.85032669 0.53725512 0.94867217
0.10017391 0.54115558 0.82329416
0.85008305 0.46403092 0.56285169
0.84473370 0.22834074 0.94263150
0.09886412 0.46484167 0.69323213
0.09480772 0.22916395 0.81498778
0.34804533 0.30689277 0.06325010
0.34849425 0.38511964 0.44462806
0.59812587 0.30685837 0.19289913
0.59871956 0.38311345 0.31777835
0.35487462 0.53881568 0.43244051
0.60621503 0.53762626 0.30795146
0.34963234 0.45813945 0.06620577
0.34472792 0.22900015 0.44197306
0.60068626 0.45855167 0.19308870
0.59469158 0.22843323 0.31409201
0.34838773 0.30747989 0.56426684
0.34901861 0.38344854 0.93939777
0.59836558 0.30771756 0.69340987
0.59900263 0.38560214 0.81230201
0.34797320 0.53653667 0.95082361
0.59717841 0.53861635 0.82522238
0.34894701 0.46354157 0.56358582
0.34471434 0.22831448 0.94272263
0.59962390 0.46383335 0.69217686
0.59469968 0.22911414 0.81496419
0.60042501 0.65784476 0.74288532
0.35783391 0.59240214 0.51961012
0.11151971 0.58970171 0.21240612
0.33384638 0.17774988 0.54131680
0.08359811 0.17671588 0.21601632
0.36192592 0.58873385 0.04640126
0.12095509 0.59781731 0.74775012
0.33369007 0.17670959 0.04105233
0.08387568 0.17822910 0.71476092
0.84810797 0.59485695 0.52216357
0.61390454 0.58954965 0.21125729
0.83371335 0.17793827 0.54157618
0.58379610 0.17674683 0.21596566
0.86166642 0.58956310 0.04440701
0.59374833 0.59366016 0.74358206
0.83381800 0.17675597 0.04101187
0.58376160 0.17813403 0.71489473
0.01176067 0.59316458 0.15199250
0.93298222 0.17468835 0.60176164
0.18258875 0.17327792 0.15582426
0.26199029 0.59339085 0.10610044
0.02287679 0.62203194 0.73782310
0.93274323 0.17336372 0.10129289
0.18322420 0.17483045 0.65468763
0.94168159 0.62119639 0.51936188
0.51281995 0.59332162 0.15192079
0.43302153 0.17446492 0.60154579
0.68273604 0.17333716 0.15572347
0.76187786 0.59366022 0.10488219
0.43265901 0.17330343 0.10127834
0.68308835 0.17481434 0.65477493
0.45432717 0.72404434 0.64080909
0.45999109 0.68293483 0.63817633
0.80172278 0.67380426 0.72113033
0.37564962 0.68038569 0.39196492
0.56068858 0.68064765 0.87729852
0.13189597 0.66901846 0.54290282
0.43852433 0.79223975 0.65576398
0.57312558 0.78185706 0.54021479
position of ions in cartesian coordinates (Angst):
6.50008288 7.77343667 0.68509018
6.50230748 9.75470124 4.82072374
0.75172406 7.77213490 2.09227057
0.75337691 9.70375404 3.44525805
6.54962245 13.69925664 4.72071468
0.78983848 13.60820743 3.33933131
6.51407080 11.61252338 0.70180600
6.47294087 5.80260117 4.79059268
0.76190839 11.60969521 2.09222061
0.72515118 5.78444000 3.40464292
2.58661802 16.62217364 5.69090586
6.50193483 7.78873217 6.11735074
6.50727486 9.71200253 10.17683510
0.75528594 7.79742134 7.51575577
0.76087993 9.77576808 8.80169030
6.51613846 13.60663062 10.28100696
0.76764269 13.70541445 8.92225287
6.51427142 11.75213989 6.09977011
6.47327882 5.78300325 10.21554265
0.75760564 11.77267310 7.51273683
0.72652104 5.80385203 8.83223447
2.66710617 7.77242767 0.68545778
2.67054629 9.75361703 4.81854989
4.58349835 7.77155645 2.09049803
4.58804786 9.70280786 3.44384660
2.71943970 13.64615367 4.68647024
4.64548640 13.61603019 3.33735004
2.67926758 11.60293134 0.71748914
2.64168452 5.79970360 4.78977696
4.60311888 11.61337130 2.09255244
4.55718105 5.78534567 3.40389678
2.66973001 7.78729719 6.11510645
2.67456451 9.71129441 10.18049788
4.58533528 7.79331647 7.51466305
4.59021705 9.76583692 8.80312808
2.66655343 13.58843501 10.30432268
4.57623787 13.64110540 8.94314949
2.67401583 11.73974651 6.10772606
2.64158046 5.78233818 10.21653025
4.59497791 11.74713619 7.50130060
4.55724312 5.80259053 8.83197882
4.60111689 16.66070796 8.05084136
2.74211704 15.00329508 5.63114997
0.85458669 14.93490345 2.30190035
2.55829819 4.50172901 5.86639090
0.64062068 4.47554172 2.34102502
2.77347452 14.91039123 0.50286252
0.92689095 15.14044076 8.10356247
2.55710038 4.47538242 0.44489477
0.64274772 4.51386583 7.74604993
6.49913618 15.06546609 5.65882237
4.70441188 14.93105235 2.28945018
6.38882877 4.50650021 5.86920187
4.47368789 4.47632557 2.34047601
6.60303594 14.93139298 0.48125031
4.54995283 15.03515594 8.05839212
6.38963072 4.47655705 0.44445630
4.47342352 4.51145807 7.74750006
0.09012319 15.02260479 1.64718224
7.14953605 4.42419209 6.52144735
1.39919585 4.38847126 1.68870802
2.00765779 15.02833535 1.14983805
0.17530713 15.75370532 7.99598077
7.14770465 4.39064425 1.09773739
1.40406537 4.42779094 7.09502007
7.21620019 15.73254401 5.62845973
3.92979056 15.02658201 1.64640510
3.31828729 4.41853346 6.51910813
5.23187455 4.38997158 1.68761573
5.83834623 15.03515746 1.13663556
3.31550926 4.38911733 1.09757970
5.23457433 4.42738294 7.09596616
3.48155454 18.33729176 6.94461472
3.52495772 17.29614409 6.91608281
6.14368184 17.06490145 7.81507688
2.87864060 17.23158406 4.24782575
4.29661266 17.23821851 9.50751216
1.01073201 16.94369532 5.88357902
3.36045579 20.06442236 7.10668475
4.39191863 19.80146827 5.85444814
--------------------------------------------------------------------------------------------------------
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 810210. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9195. 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 2346
Maximum index for augmentation-charges 4213 (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) : 0.2097022E+04 (-0.1159959E+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 = 22053.06921741
-Hartree energ DENC = -36235.94572561
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.78693970
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.02636180
eigenvalues EBANDS = -530.00176877
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2097.02237741 eV
energy without entropy = 2096.99601561 energy(sigma->0) = 2097.01359014
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2152
total energy-change (2. order) :-0.2236714E+04 (-0.2149584E+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 = 22053.06921741
-Hartree energ DENC = -36235.94572561
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.78693970
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00384852
eigenvalues EBANDS = -2766.69338579
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.69175289 eV
energy without entropy = -139.69560141 energy(sigma->0) = -139.69303573
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.3222348E+03 (-0.3185340E+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 = 22053.06921741
-Hartree energ DENC = -36235.94572561
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.78693970
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00622647
eigenvalues EBANDS = -3088.93057627
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -461.92656542 eV
energy without entropy = -461.93279189 energy(sigma->0) = -461.92864091
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.1365164E+02 (-0.1344368E+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 = 22053.06921741
-Hartree energ DENC = -36235.94572561
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.78693970
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02679587
eigenvalues EBANDS = -3102.54919593
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.57820742 eV
energy without entropy = -475.55141155 energy(sigma->0) = -475.56927546
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2120
total energy-change (2. order) :-0.5235068E+00 (-0.5230875E+00)
number of electron 325.9999681 magnetization
augmentation part 12.3507094 magnetization
Broyden mixing:
rms(total) = 0.43401E+01 rms(broyden)= 0.43371E+01
rms(prec ) = 0.45459E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22053.06921741
-Hartree energ DENC = -36235.94572561
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.78693970
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02820196
eigenvalues EBANDS = -3103.07129667
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -476.10171425 eV
energy without entropy = -476.07351229 energy(sigma->0) = -476.09231360
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) : 0.1927000E+02 (-0.1954107E+02)
number of electron 325.9999693 magnetization
augmentation part 7.8808515 magnetization
Broyden mixing:
rms(total) = 0.41031E+01 rms(broyden)= 0.41012E+01
rms(prec ) = 0.45020E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5408
0.5408
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22053.06921741
-Hartree energ DENC = -36622.63297056
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.10615207
PAW double counting = 19963.22201618 -19294.84366822
entropy T*S EENTRO = 0.01934197
eigenvalues EBANDS = -2717.65367383
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -456.83171077 eV
energy without entropy = -456.85105274 energy(sigma->0) = -456.83815809
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) : 0.4587107E+01 (-0.4238155E+01)
number of electron 325.9999721 magnetization
augmentation part 9.6110793 magnetization
Broyden mixing:
rms(total) = 0.22018E+01 rms(broyden)= 0.21992E+01
rms(prec ) = 0.23433E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7627
1.1622 0.3632
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22053.06921741
-Hartree energ DENC = -36661.42049365
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.51884826
PAW double counting = 23596.98973475 -22926.57062507
entropy T*S EENTRO = -0.02125880
eigenvalues EBANDS = -2674.69190121
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -452.24460411 eV
energy without entropy = -452.22334531 energy(sigma->0) = -452.23751784
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) : 0.6890011E+01 (-0.9792986E+00)
number of electron 325.9999723 magnetization
augmentation part 9.3573483 magnetization
Broyden mixing:
rms(total) = 0.10525E+01 rms(broyden)= 0.10499E+01
rms(prec ) = 0.11103E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0000
0.3797 0.9533 1.6669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22053.06921741
-Hartree energ DENC = -36706.60256975
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.37439332
PAW double counting = 29112.10469634 -28442.64148468
entropy T*S EENTRO = -0.07311181
eigenvalues EBANDS = -2626.46760809
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.35459305 eV
energy without entropy = -445.28148125 energy(sigma->0) = -445.33022245
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.2995506E-01 (-0.9681500E+00)
number of electron 325.9999735 magnetization
augmentation part 8.9517828 magnetization
Broyden mixing:
rms(total) = 0.90494E+00 rms(broyden)= 0.89858E+00
rms(prec ) = 0.93724E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9116
1.6669 0.9568 0.4018 0.6207
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22053.06921741
-Hartree energ DENC = -36734.68510498
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.88089702
PAW double counting = 33561.52737282 -32892.62241564
entropy T*S EENTRO = 0.00323214
eigenvalues EBANDS = -2602.43962109
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.38454811 eV
energy without entropy = -445.38778025 energy(sigma->0) = -445.38562549
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) : 0.7366141E+00 (-0.8669157E-01)
number of electron 325.9999729 magnetization
augmentation part 8.9567811 magnetization
Broyden mixing:
rms(total) = 0.65588E+00 rms(broyden)= 0.65527E+00
rms(prec ) = 0.68969E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1898
1.9880 1.9880 0.9954 0.3892 0.5886
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22053.06921741
-Hartree energ DENC = -36742.48317819
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.44331057
PAW double counting = 34052.39350603 -33383.25415967
entropy T*S EENTRO = 0.00520691
eigenvalues EBANDS = -2594.70371128
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.64793402 eV
energy without entropy = -444.65314093 energy(sigma->0) = -444.64966965
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2072
total energy-change (2. order) :-0.1983882E+01 (-0.2477973E+01)
number of electron 325.9999717 magnetization
augmentation part 9.7495474 magnetization
Broyden mixing:
rms(total) = 0.13945E+01 rms(broyden)= 0.13844E+01
rms(prec ) = 0.15250E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9811
2.1971 1.0938 1.0938 0.3758 0.5632 0.5632
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22053.06921741
-Hartree energ DENC = -36761.66045550
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.99884431
PAW double counting = 34355.74346105 -33685.93117093
entropy T*S EENTRO = -0.00752342
eigenvalues EBANDS = -2578.72606321
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.63181607 eV
energy without entropy = -446.62429266 energy(sigma->0) = -446.62930827
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) : 0.2447289E+01 (-0.1011070E+00)
number of electron 325.9999728 magnetization
augmentation part 9.1931220 magnetization
Broyden mixing:
rms(total) = 0.13315E+00 rms(broyden)= 0.91631E-01
rms(prec ) = 0.10169E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9814
2.3747 1.1301 1.1301 0.7936 0.3740 0.5336 0.5336
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22053.06921741
-Hartree energ DENC = -36759.69368697
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.03951477
PAW double counting = 35055.90260407 -34386.44712882
entropy T*S EENTRO = -0.01888096
eigenvalues EBANDS = -2578.91804055
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.18452683 eV
energy without entropy = -444.16564587 energy(sigma->0) = -444.17823318
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.1579906E+00 (-0.2031149E-01)
number of electron 325.9999728 magnetization
augmentation part 9.1512761 magnetization
Broyden mixing:
rms(total) = 0.53602E-01 rms(broyden)= 0.48912E-01
rms(prec ) = 0.52641E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0178
2.0639 2.0639 0.8976 0.8976 0.8174 0.5144 0.5144 0.3733
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22053.06921741
-Hartree energ DENC = -36763.85518900
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.27796503
PAW double counting = 35224.63351989 -34555.18804737
entropy T*S EENTRO = -0.01809187
eigenvalues EBANDS = -2575.14376573
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.34251745 eV
energy without entropy = -444.32442558 energy(sigma->0) = -444.33648683
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) :-0.1886345E-01 (-0.1820311E-02)
number of electron 325.9999728 magnetization
augmentation part 9.1554881 magnetization
Broyden mixing:
rms(total) = 0.42403E-01 rms(broyden)= 0.42311E-01
rms(prec ) = 0.46660E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1349
2.4824 2.4824 1.0526 1.0526 0.8593 0.8593 0.5257 0.5257 0.3738
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22053.06921741
-Hartree energ DENC = -36764.21727731
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.24328864
PAW double counting = 35071.10579662 -34401.58859519
entropy T*S EENTRO = -0.01929988
eigenvalues EBANDS = -2574.83638539
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.36138090 eV
energy without entropy = -444.34208102 energy(sigma->0) = -444.35494761
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.5026480E-02 (-0.5697541E-03)
number of electron 325.9999728 magnetization
augmentation part 9.1320579 magnetization
Broyden mixing:
rms(total) = 0.34405E-01 rms(broyden)= 0.33769E-01
rms(prec ) = 0.37113E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1364
2.4583 2.4583 1.1379 1.1379 0.9141 0.9141 0.9201 0.3740 0.5246 0.5246
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22053.06921741
-Hartree energ DENC = -36765.24066638
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.31116911
PAW double counting = 34932.15385653 -34262.58862653
entropy T*S EENTRO = -0.02020876
eigenvalues EBANDS = -2573.93302297
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.36640738 eV
energy without entropy = -444.34619862 energy(sigma->0) = -444.35967113
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.2231422E-02 (-0.2968749E-03)
number of electron 325.9999728 magnetization
augmentation part 9.1582715 magnetization
Broyden mixing:
rms(total) = 0.33445E-01 rms(broyden)= 0.33116E-01
rms(prec ) = 0.37339E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1526
2.6149 2.6149 1.6311 0.9932 0.9932 0.9200 0.7459 0.7459 0.3740 0.5229
0.5229
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22053.06921741
-Hartree energ DENC = -36766.27105791
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.34452553
PAW double counting = 34933.33332197 -34263.76307252
entropy T*S EENTRO = -0.01913093
eigenvalues EBANDS = -2572.94431654
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.36863881 eV
energy without entropy = -444.34950787 energy(sigma->0) = -444.36226183
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.7535706E-03 (-0.1609538E-03)
number of electron 325.9999728 magnetization
augmentation part 9.1380715 magnetization
Broyden mixing:
rms(total) = 0.21633E-01 rms(broyden)= 0.21219E-01
rms(prec ) = 0.23310E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1152
2.7345 2.4479 1.6362 1.0583 1.0583 0.8949 0.7905 0.7905 0.3741 0.5173
0.5173 0.5625
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22053.06921741
-Hartree energ DENC = -36766.69736645
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.37189668
PAW double counting = 34917.77250734 -34248.20588312
entropy T*S EENTRO = -0.01983340
eigenvalues EBANDS = -2572.54180505
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.36939238 eV
energy without entropy = -444.34955898 energy(sigma->0) = -444.36278124
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.9023351E-03 (-0.3835829E-04)
number of electron 325.9999728 magnetization
augmentation part 9.1438048 magnetization
Broyden mixing:
rms(total) = 0.63771E-02 rms(broyden)= 0.63446E-02
rms(prec ) = 0.76868E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1816
2.8089 2.2929 2.2929 1.2278 1.2278 0.8881 0.8881 0.8909 0.8412 0.3741
0.5208 0.5208 0.5865
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22053.06921741
-Hartree energ DENC = -36767.14924210
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.38057835
PAW double counting = 34918.52737814 -34248.95889588
entropy T*S EENTRO = -0.01883714
eigenvalues EBANDS = -2572.10236769
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.37029471 eV
energy without entropy = -444.35145757 energy(sigma->0) = -444.36401567
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.2128359E-02 (-0.3946079E-04)
number of electron 325.9999728 magnetization
augmentation part 9.1438373 magnetization
Broyden mixing:
rms(total) = 0.54515E-02 rms(broyden)= 0.54506E-02
rms(prec ) = 0.63452E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1874
3.0293 2.3615 2.3615 1.1150 1.1150 0.9803 0.9803 0.9409 0.8890 0.8890
0.3741 0.5204 0.5204 0.5473
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22053.06921741
-Hartree energ DENC = -36767.68612289
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.38944187
PAW double counting = 34919.25426731 -34249.68463827
entropy T*S EENTRO = -0.01889858
eigenvalues EBANDS = -2571.57756412
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.37242307 eV
energy without entropy = -444.35352450 energy(sigma->0) = -444.36612355
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.1147080E-02 (-0.1319185E-04)
number of electron 325.9999728 magnetization
augmentation part 9.1463381 magnetization
Broyden mixing:
rms(total) = 0.19502E-02 rms(broyden)= 0.18927E-02
rms(prec ) = 0.27968E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2575
3.4908 2.4107 2.3154 1.4155 1.4155 1.1380 1.1380 0.8949 0.8949 0.8865
0.8865 0.3741 0.5203 0.5203 0.5611
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22053.06921741
-Hartree energ DENC = -36767.96935254
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.38889338
PAW double counting = 34918.11133177 -34248.54148616
entropy T*S EENTRO = -0.01865583
eigenvalues EBANDS = -2571.29539239
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.37357015 eV
energy without entropy = -444.35491432 energy(sigma->0) = -444.36735154
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) :-0.1448837E-02 (-0.2707153E-04)
number of electron 325.9999728 magnetization
augmentation part 9.1471519 magnetization
Broyden mixing:
rms(total) = 0.26126E-02 rms(broyden)= 0.26101E-02
rms(prec ) = 0.29444E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2546
3.8459 2.5525 1.8937 1.8937 1.5492 1.0629 1.0629 0.8804 0.8804 0.8550
0.8550 0.7772 0.3741 0.5204 0.5204 0.5490
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22053.06921741
-Hartree energ DENC = -36768.36394781
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.39063438
PAW double counting = 34916.74024672 -34247.16982664
entropy T*S EENTRO = -0.01864916
eigenvalues EBANDS = -2570.90456809
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.37501899 eV
energy without entropy = -444.35636982 energy(sigma->0) = -444.36880260
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1664
total energy-change (2. order) :-0.3118204E-03 (-0.3917053E-05)
number of electron 325.9999728 magnetization
augmentation part 9.1459831 magnetization
Broyden mixing:
rms(total) = 0.16557E-02 rms(broyden)= 0.16403E-02
rms(prec ) = 0.18774E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2964
4.4386 2.4763 2.4763 1.5441 1.1921 1.1921 1.1227 1.1227 0.9688 0.9688
0.8781 0.8781 0.8057 0.3741 0.5203 0.5203 0.5591
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22053.06921741
-Hartree energ DENC = -36768.47573571
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.39197155
PAW double counting = 34918.67797707 -34249.10833257
entropy T*S EENTRO = -0.01876070
eigenvalues EBANDS = -2570.79354205
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.37533081 eV
energy without entropy = -444.35657011 energy(sigma->0) = -444.36907724
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1752
total energy-change (2. order) :-0.2376504E-03 (-0.7090881E-05)
number of electron 325.9999728 magnetization
augmentation part 9.1460117 magnetization
Broyden mixing:
rms(total) = 0.97050E-03 rms(broyden)= 0.96933E-03
rms(prec ) = 0.11043E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4217
6.1140 2.7999 2.3131 2.3131 1.2513 1.2513 1.0237 1.0237 1.0670 1.0670
0.8654 0.8654 0.8319 0.8319 0.3741 0.5203 0.5203 0.5582
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22053.06921741
-Hartree energ DENC = -36768.59008196
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.39351050
PAW double counting = 34921.83416430 -34252.26420224
entropy T*S EENTRO = -0.01875133
eigenvalues EBANDS = -2570.68129934
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.37556846 eV
energy without entropy = -444.35681713 energy(sigma->0) = -444.36931801
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1400
total energy-change (2. order) :-0.1883719E-03 (-0.2002634E-05)
number of electron 325.9999728 magnetization
augmentation part 9.1463194 magnetization
Broyden mixing:
rms(total) = 0.81472E-03 rms(broyden)= 0.81176E-03
rms(prec ) = 0.88509E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4203
6.3979 3.0151 2.5239 1.9034 1.3581 1.3581 1.0120 1.0120 1.0464 1.0464
0.8940 0.8940 0.8570 0.8570 0.8373 0.3741 0.5203 0.5203 0.5579
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22053.06921741
-Hartree energ DENC = -36768.68430023
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.39320159
PAW double counting = 34923.05866167 -34253.48933415
entropy T*S EENTRO = -0.01872545
eigenvalues EBANDS = -2570.58635188
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.37575683 eV
energy without entropy = -444.35703139 energy(sigma->0) = -444.36951502
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1136
total energy-change (2. order) :-0.4866584E-04 (-0.9932940E-06)
number of electron 325.9999728 magnetization
augmentation part 9.1462807 magnetization
Broyden mixing:
rms(total) = 0.54702E-03 rms(broyden)= 0.54680E-03
rms(prec ) = 0.59920E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4072
6.5528 3.0460 2.4321 1.9223 1.4142 1.4142 1.1024 1.1024 0.9724 0.9724
0.8752 0.8752 0.9231 0.9231 0.8663 0.3741 0.7773 0.5203 0.5203 0.5581
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22053.06921741
-Hartree energ DENC = -36768.71186810
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.39353011
PAW double counting = 34923.97793344 -34254.40929982
entropy T*S EENTRO = -0.01873509
eigenvalues EBANDS = -2570.55845764
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.37580550 eV
energy without entropy = -444.35707040 energy(sigma->0) = -444.36956047
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.2533324E-04 (-0.3038400E-06)
number of electron 325.9999728 magnetization
augmentation part 9.1463177 magnetization
Broyden mixing:
rms(total) = 0.40219E-03 rms(broyden)= 0.40211E-03
rms(prec ) = 0.45645E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4718
6.9998 3.0963 2.5509 2.5509 1.4370 1.4370 1.0286 1.0286 1.2381 1.0915
1.0915 0.9448 0.9448 0.8993 0.8993 0.8482 0.8482 0.3741 0.5203 0.5203
0.5580
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22053.06921741
-Hartree energ DENC = -36768.71579022
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.39297305
PAW double counting = 34923.12643073 -34253.55774563
entropy T*S EENTRO = -0.01873635
eigenvalues EBANDS = -2570.55405403
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.37583083 eV
energy without entropy = -444.35709448 energy(sigma->0) = -444.36958538
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1136
total energy-change (2. order) :-0.3965203E-04 (-0.4064977E-06)
number of electron 325.9999728 magnetization
augmentation part 9.1461672 magnetization
Broyden mixing:
rms(total) = 0.29534E-03 rms(broyden)= 0.29250E-03
rms(prec ) = 0.31429E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4527
7.1257 3.1888 2.5109 2.5109 1.4868 1.4868 1.0969 1.0969 0.9719 0.9719
1.1403 1.1403 0.3741 1.0457 0.8688 0.8688 0.5203 0.5203 0.5580 0.8481
0.8481 0.7784
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22053.06921741
-Hartree energ DENC = -36768.73506172
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.39293400
PAW double counting = 34922.37812377 -34252.80931777
entropy T*S EENTRO = -0.01875394
eigenvalues EBANDS = -2570.53488643
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.37587048 eV
energy without entropy = -444.35711654 energy(sigma->0) = -444.36961917
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.5783833E-05 (-0.7620152E-07)
number of electron 325.9999728 magnetization
augmentation part 9.1461672 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22053.06921741
-Hartree energ DENC = -36768.74234291
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.39315160
PAW double counting = 34922.49873897 -34252.93007694
entropy T*S EENTRO = -0.01875736
eigenvalues EBANDS = -2570.52768125
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.37587627 eV
energy without entropy = -444.35711891 energy(sigma->0) = -444.36962381
--------------------------------------------------------------------------------------------------------
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 -89.6083 2 -89.6504 3 -89.6078 4 -89.6180 5 -89.7427
6 -89.7541 7 -89.4743 8 -89.9514 9 -89.4759 10 -89.9449
11 -90.5011 12 -89.5790 13 -89.6210 14 -89.5855 15 -89.6660
16 -89.7378 17 -89.7441 18 -89.5928 19 -89.9421 20 -89.6033
21 -89.9521 22 -89.6053 23 -89.6573 24 -89.6074 25 -89.6206
26 -89.8729 27 -89.7280 28 -89.4535 29 -89.9530 30 -89.4714
31 -89.9431 32 -89.5820 33 -89.6219 34 -89.5830 35 -89.6623
36 -89.6861 37 -89.8541 38 -89.6145 39 -89.9405 40 -89.6199
41 -89.9499 42 -90.4456 43 -76.5654 44 -76.6011 45 -76.7439
46 -76.7492 47 -76.5282 48 -76.3433 49 -76.7472 50 -76.7469
51 -76.3014 52 -76.5547 53 -76.7413 54 -76.7459 55 -76.5671
56 -76.5263 57 -76.7479 58 -76.7415 59 -39.8075 60 -40.0512
61 -40.0838 62 -39.7527 63 -40.2627 64 -40.0805 65 -40.0538
66 -40.1606 67 -39.7270 68 -40.0559 69 -40.0811 70 -39.7288
71 -40.0815 72 -40.0495 73 -38.5143 74 -68.3418 75 -80.7883
76 -80.5514 77 -80.5343 78 -80.9688 79 -79.8738 80 -79.6456
E-fermi : -0.5812 XC(G=0): -5.5563 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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3 -24.6023 2.00000
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160 -1.2196 2.00006
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178 1.6003 -0.00000
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180 1.7928 -0.00000
181 1.9180 -0.00000
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183 2.2937 -0.00000
184 2.3022 -0.00000
185 2.3787 -0.00000
186 2.4538 -0.00000
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188 2.4954 -0.00000
189 2.6207 -0.00000
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191 2.6857 -0.00000
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199 3.2005 -0.00000
200 3.3881 -0.00000
201 3.4084 -0.00000
202 3.4138 -0.00000
203 3.4291 -0.00000
204 3.4409 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2576 2.00000
2 -25.1238 2.00000
3 -24.6018 2.00000
4 -24.5382 2.00000
5 -24.0003 2.00000
6 -21.3266 2.00000
7 -21.3246 2.00000
8 -21.2937 2.00000
9 -21.2916 2.00000
10 -21.2057 2.00000
11 -21.1855 2.00000
12 -20.9032 2.00000
13 -20.6905 2.00000
14 -20.6480 2.00000
15 -20.6328 2.00000
16 -20.6310 2.00000
17 -20.5926 2.00000
18 -20.5904 2.00000
19 -20.5710 2.00000
20 -20.5478 2.00000
21 -20.3966 2.00000
22 -20.3665 2.00000
23 -16.4051 2.00000
24 -11.6052 2.00000
25 -11.5915 2.00000
26 -11.0099 2.00000
27 -10.9649 2.00000
28 -10.7923 2.00000
29 -10.7076 2.00000
30 -10.6020 2.00000
31 -10.5839 2.00000
32 -10.5531 2.00000
33 -10.4187 2.00000
34 -10.3573 2.00000
35 -10.2852 2.00000
36 -10.1410 2.00000
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39 -10.0140 2.00000
40 -9.5991 2.00000
41 -9.5666 2.00000
42 -9.4499 2.00000
43 -9.3872 2.00000
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65 -7.1533 2.00000
66 -7.1014 2.00000
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69 -6.8378 2.00000
70 -6.6437 2.00000
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73 -6.4233 2.00000
74 -6.3745 2.00000
75 -6.3089 2.00000
76 -6.1611 2.00000
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80 -5.7710 2.00000
81 -5.7432 2.00000
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84 -5.6392 2.00000
85 -5.5892 2.00000
86 -5.5128 2.00000
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88 -5.3997 2.00000
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90 -5.2300 2.00000
91 -5.2181 2.00000
92 -5.1890 2.00000
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95 -5.0958 2.00000
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98 -4.8870 2.00000
99 -4.8701 2.00000
100 -4.8360 2.00000
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102 -4.7581 2.00000
103 -4.7455 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 -24.6021 2.00000
4 -24.5384 2.00000
5 -24.0001 2.00000
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k-point 4 : 0.5000 0.0000 0.5000
band No. band energies occupation
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 28007.24655-33438.09392 27483.85102 80.15013 -77.49199 -137.93459
Hartree 32440.47588-27168.65152 31497.00819 71.35390 -84.77214 -87.13838
E(xc) -1327.93112 -1329.50726 -1327.34496 0.09364 0.00846 -0.20419
Local -64697.36485 56329.07762-63208.09845 -165.36617 167.90708 202.39560
n-local 896.84132 907.51302 909.45034 -2.65069 1.88646 0.35832
augment -25.96454 -17.58442 -26.22255 1.50115 -1.11761 5.07717
Kinetic 4559.10670 4554.90713 4507.14026 14.66109 -7.04293 16.02994
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0334073 -17.7826925 -19.6594973 -0.2569580 -0.6226696 -1.4161246
in kB -2.3107199 -13.5460939 -14.9757635 -0.1957396 -0.4743230 -1.0787431
external PRESSURE = -10.2775258 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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-.412E+02 0.108E+03 0.305E+02 0.464E+02 -.109E+03 -.352E+02 -.527E+01 0.816E+00 0.466E+01 0.785E-04 -.698E-04 0.162E-04
0.116E+02 -.139E+03 -.121E+02 -.119E+02 0.146E+03 0.123E+02 0.261E+00 -.669E+01 -.169E+00 0.134E-03 0.678E-03 -.102E-03
0.166E+02 -.480E+03 -.211E+02 -.174E+02 0.477E+03 0.221E+02 0.860E+00 0.291E+01 -.947E+00 0.241E-03 0.203E-02 -.181E-03
-.209E+03 -.752E+03 -.527E+02 0.250E+03 0.766E+03 0.456E+02 -.412E+02 -.142E+02 0.713E+01 -.379E-03 0.191E-02 -.812E-03
-.412E+02 -.766E+03 0.332E+03 0.503E+02 0.786E+03 -.375E+03 -.898E+01 -.196E+02 0.431E+02 0.668E-03 0.202E-02 0.144E-02
0.486E+02 -.784E+03 -.327E+03 -.580E+02 0.802E+03 0.370E+03 0.941E+01 -.182E+02 -.432E+02 -.123E-03 0.206E-02 -.140E-02
0.200E+03 -.744E+03 0.513E+02 -.240E+03 0.757E+03 -.453E+02 0.400E+02 -.128E+02 -.601E+01 0.145E-03 0.167E-02 0.849E-03
0.159E+03 -.761E+03 -.199E+03 -.168E+03 0.770E+03 0.210E+03 0.920E+01 -.880E+01 -.111E+02 0.355E-02 0.681E-04 -.325E-02
-.192E+03 -.695E+03 0.248E+03 0.202E+03 0.695E+03 -.261E+03 -.102E+02 -.226E-01 0.124E+02 -.302E-02 0.149E-02 0.400E-02
-----------------------------------------------------------------------------------------------
-.710E+02 0.440E+01 0.611E+01 -.284E-13 0.136E-11 0.171E-12 0.710E+02 -.442E+01 -.614E+01 0.237E-02 0.254E-01 0.500E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50008 7.77344 0.68509 0.000719 0.008159 -0.000348
6.50231 9.75470 4.82072 -0.004935 0.001445 -0.003942
0.75172 7.77213 2.09227 0.002528 0.005157 0.005760
0.75338 9.70375 3.44526 -0.004965 -0.001245 0.009072
6.54962 13.69926 4.72071 0.000619 0.029276 0.027980
0.78984 13.60821 3.33933 0.006821 -0.013024 -0.010633
6.51407 11.61252 0.70181 0.002182 -0.022418 0.009905
6.47294 5.80260 4.79059 0.002265 -0.000307 0.003350
0.76191 11.60970 2.09222 -0.007526 -0.022287 -0.007752
0.72515 5.78444 3.40464 0.001615 0.000716 0.000167
2.58662 16.62217 5.69091 -0.044766 0.001785 0.071288
6.50193 7.78873 6.11735 0.002213 0.004203 0.001880
6.50727 9.71200 10.17684 0.005711 0.004508 -0.003487
0.75529 7.79742 7.51576 0.000823 0.001600 -0.001213
0.76088 9.77577 8.80169 -0.004414 -0.011821 0.002707
6.51614 13.60663 10.28101 -0.002524 -0.005489 0.029495
0.76764 13.70541 8.92225 0.004862 0.066938 -0.017042
6.51427 11.75214 6.09977 -0.004103 -0.009123 -0.005002
6.47328 5.78300 10.21554 0.001228 0.000109 0.000873
0.75761 11.77267 7.51274 -0.003058 -0.026477 -0.002850
0.72652 5.80385 8.83223 0.001748 0.002824 -0.004376
2.66711 7.77243 0.68546 0.000297 0.000216 -0.000159
2.67055 9.75362 4.81855 0.005838 -0.027748 -0.021193
4.58350 7.77156 2.09050 0.000677 0.010111 0.007119
4.58805 9.70281 3.44385 0.002604 0.015248 0.003135
2.71944 13.64615 4.68647 -0.007117 0.027427 0.032496
4.64549 13.61603 3.33735 -0.012892 -0.006637 0.003476
2.67927 11.60293 0.71749 0.003917 -0.021942 0.021737
2.64168 5.79970 4.78978 0.000293 0.000777 0.002644
4.60312 11.61337 2.09255 0.014024 -0.014258 -0.017813
4.55718 5.78535 3.40390 0.001293 -0.001938 0.000062
2.66973 7.78730 6.11511 -0.000014 -0.005076 0.003404
2.67456 9.71129 10.18050 -0.005066 -0.001656 -0.002715
4.58534 7.79332 7.51466 0.000712 -0.008849 -0.006186
4.59022 9.76584 8.80313 0.003096 -0.020122 0.012436
2.66655 13.58844 10.30432 0.033943 0.002705 0.017724
4.57624 13.64111 8.94315 0.026385 0.039238 -0.027410
2.67402 11.73975 6.10773 0.002126 -0.021575 -0.005172
2.64158 5.78234 10.21653 0.001025 -0.003288 0.000454
4.59498 11.74714 7.50130 0.004743 -0.018678 0.014644
4.55724 5.80259 8.83198 -0.000581 -0.003833 -0.001409
4.60112 16.66071 8.05084 -0.039244 0.014772 -0.048857
2.74212 15.00330 5.63115 0.008288 0.041083 -0.010237
0.85459 14.93490 2.30190 -0.012314 -0.010427 0.000931
2.55830 4.50173 5.86639 0.001712 0.006164 0.000616
0.64062 4.47554 2.34103 0.002766 0.004350 0.001870
2.77347 14.91039 0.50286 -0.006364 -0.008666 0.007392
0.92689 15.14044 8.10356 -0.011805 -0.104280 0.052433
2.55710 4.47538 0.44489 0.002899 0.002158 -0.000553
0.64275 4.51387 7.74605 0.002517 0.004056 0.001981
6.49914 15.06547 5.65882 -0.033795 -0.049520 -0.026262
4.70441 14.93105 2.28945 -0.001672 -0.002968 0.002586
6.38883 4.50650 5.86920 0.002547 0.002028 -0.000850
4.47369 4.47633 2.34048 0.002184 0.001572 0.002055
6.60304 14.93139 0.48125 -0.002692 0.004921 0.003234
4.54995 15.03516 8.05839 -0.034370 -0.005991 0.023146
6.38963 4.47656 0.44446 0.001699 0.003640 -0.001476
4.47342 4.51146 7.74750 0.002225 0.000353 0.001196
0.09012 15.02260 1.64718 -0.002320 0.015802 0.002214
7.14954 4.42419 6.52145 0.001873 -0.000944 0.000237
1.39920 4.38847 1.68871 0.001736 -0.000439 0.000291
2.00766 15.02834 1.14984 0.000322 0.007998 0.002511
0.17531 15.75371 7.99598 -0.092271 0.036583 0.013874
7.14770 4.39064 1.09774 0.001000 -0.000922 -0.000250
1.40407 4.42779 7.09502 0.001610 -0.000501 0.000946
7.21620 15.73254 5.62846 0.000822 0.024934 -0.025424
3.92979 15.02658 1.64641 0.003309 0.005526 0.008545
3.31829 4.41853 6.51911 0.002150 0.001955 0.000384
5.23187 4.38997 1.68762 0.001385 -0.001086 0.000350
5.83835 15.03516 1.13664 0.005805 -0.001066 -0.017605
3.31551 4.38912 1.09758 0.001988 -0.000593 0.000738
5.23457 4.42738 7.09597 0.002142 -0.001041 0.000057
3.48155 18.33729 6.94461 -0.035069 -0.014682 0.014590
3.52496 17.29614 6.91608 0.056174 -0.093730 0.008989
6.14368 17.06490 7.81508 0.026484 -0.019974 -0.043271
2.87864 17.23158 4.24783 0.118827 0.004601 -0.082603
4.29661 17.23822 9.50751 -0.030877 -0.038861 0.070292
1.01073 16.94370 5.88358 -0.055197 -0.048338 -0.016836
3.36046 20.06442 7.10668 0.054078 0.055490 -0.067555
4.39192 19.80147 5.85445 0.019101 0.211393 -0.022785
-----------------------------------------------------------------------------------
total drift: 0.001661 0.002464 -0.028615
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.3758762656 eV
energy without entropy= -444.3571189097 energy(sigma->0) = -444.36962381
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.724 0.924 0.061 1.708
3 0.724 0.925 0.057 1.706
4 0.723 0.931 0.062 1.716
5 0.704 0.925 0.163 1.793
6 0.709 0.930 0.151 1.790
7 0.726 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 0.628 0.956 0.485 2.070
12 0.725 0.926 0.057 1.708
13 0.723 0.930 0.062 1.715
14 0.725 0.925 0.057 1.707
15 0.724 0.922 0.060 1.705
16 0.709 0.929 0.151 1.789
17 0.705 0.925 0.162 1.792
18 0.725 0.920 0.056 1.701
19 0.706 0.917 0.148 1.772
20 0.726 0.918 0.055 1.699
21 0.706 0.915 0.148 1.770
22 0.724 0.925 0.057 1.706
23 0.723 0.925 0.061 1.709
24 0.724 0.925 0.057 1.706
25 0.723 0.930 0.062 1.715
26 0.705 0.920 0.166 1.790
27 0.709 0.928 0.152 1.789
28 0.725 0.942 0.060 1.727
29 0.706 0.915 0.148 1.769
30 0.725 0.939 0.059 1.723
31 0.706 0.917 0.148 1.771
32 0.725 0.926 0.057 1.708
33 0.723 0.930 0.062 1.715
34 0.725 0.926 0.057 1.708
35 0.723 0.924 0.060 1.708
36 0.709 0.933 0.152 1.795
37 0.704 0.921 0.167 1.792
38 0.724 0.923 0.056 1.703
39 0.706 0.917 0.148 1.772
40 0.724 0.922 0.056 1.702
41 0.706 0.916 0.148 1.770
42 0.628 0.957 0.487 2.072
43 1.236 2.975 0.005 4.216
44 1.247 2.934 0.009 4.190
45 1.247 2.932 0.009 4.188
46 1.247 2.931 0.009 4.187
47 1.247 2.935 0.009 4.192
48 1.245 2.940 0.010 4.196
49 1.247 2.931 0.009 4.187
50 1.247 2.932 0.009 4.188
51 1.244 2.941 0.010 4.196
52 1.247 2.935 0.009 4.191
53 1.247 2.932 0.009 4.188
54 1.247 2.931 0.009 4.187
55 1.247 2.933 0.009 4.190
56 1.235 2.977 0.005 4.218
57 1.247 2.931 0.009 4.188
58 1.247 2.932 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 0.137 0.006 0.000 0.143
63 0.148 0.006 0.000 0.154
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 0.136 0.006 0.000 0.143
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 0.144 0.004 0.000 0.149
74 0.960 2.266 0.008 3.234
75 1.472 3.754 0.005 5.231
76 1.474 3.751 0.006 5.231
77 1.474 3.751 0.006 5.231
78 1.471 3.756 0.005 5.232
79 1.503 3.556 0.004 5.063
80 1.505 3.547 0.003 5.055
--------------------------------------------------
tot 61.83 110.41 5.01 177.24
total amount of memory used by VASP MPI-rank0 810210. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9195. 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): 761.452
User time (sec): 759.292
System time (sec): 2.160
Elapsed time (sec): 761.650
Maximum memory used (kb): 1592836.
Average memory used (kb): N/A
Minor page faults: 176226
Major page faults: 0
Voluntary context switches: 8484