iterations/neb0_image02_iter45_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 18:18:34
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 2.35 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 3 2.36 2 2.36 23 2.36
5 0.855 0.541 0.436- 51 1.65 6 2.35 27 2.36 18 2.39
6 0.103 0.537 0.308- 44 1.69 26 2.35 5 2.35 9 2.36
7 0.850 0.459 0.065- 13 2.34 16 2.36 9 2.36 30 2.37
8 0.845 0.229 0.442- 53 1.69 10 2.36 31 2.37 12 2.39
9 0.100 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 2.37 3 2.38
11 0.337 0.656 0.526- 76 1.61 78 1.62 43 1.62 74 1.69
12 0.848 0.308 0.564- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.849 0.383 0.939- 7 2.34 1 2.36 35 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- 14 2.36 33 2.36 13 2.36 20 2.38
16 0.850 0.537 0.949- 55 1.68 17 2.35 7 2.36 37 2.36
17 0.100 0.542 0.823- 48 1.65 36 2.35 16 2.35 20 2.40
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 2.40
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 0.433- 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 2.37
29 0.345 0.229 0.442- 45 1.69 31 2.36 10 2.37 32 2.39
30 0.601 0.459 0.193- 25 2.34 27 2.36 7 2.37 28 2.37
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 28 2.35 37 2.35 17 2.35
37 0.597 0.539 0.825- 56 1.64 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 1.62 56 1.62 74 1.68
43 0.358 0.592 0.519- 11 1.62 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 0.97 17 1.65
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 1.65
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 1.62 37 1.64
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 0.97
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 0.455 0.724 0.641- 74 1.05
74 0.460 0.683 0.639- 73 1.05 42 1.68 11 1.69
75 0.802 0.674 0.721- 42 1.62
76 0.376 0.680 0.392- 11 1.61
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)
0.848227970 0.306919240 0.063211600
0.848537760 0.385143660 0.444857260
0.098080820 0.306869010 0.193038270
0.098316360 0.383142530 0.317843510
0.854650110 0.541001920 0.435694040
0.103139220 0.537365480 0.308202060
0.849989850 0.458549540 0.064696180
0.844676310 0.229109950 0.442056010
0.099515410 0.458439780 0.193111560
0.094618160 0.228393750 0.314131690
0.336842340 0.656057020 0.525728640
0.848475310 0.307533130 0.564454020
0.849129010 0.383451110 0.939092690
0.098557040 0.307868870 0.693525370
0.099328200 0.385999430 0.812148000
0.850180880 0.537279970 0.948605980
0.100229390 0.541521700 0.822748590
0.850085470 0.464045740 0.562896520
0.844739230 0.228338270 0.942651050
0.098858780 0.464880420 0.693256960
0.094802070 0.229151370 0.814981330
0.348053350 0.306897420 0.063242280
0.348470630 0.385163420 0.444715440
0.598124100 0.306843210 0.192874100
0.598721010 0.383071560 0.317756650
0.354993600 0.538967560 0.432579100
0.606199260 0.537644670 0.307924310
0.349651420 0.458196670 0.066056560
0.344729700 0.228990460 0.441979770
0.600569600 0.458575980 0.193220460
0.594698290 0.228435600 0.314062890
0.348386880 0.307476920 0.564259980
0.349050910 0.383448440 0.939453210
0.598378300 0.307732110 0.693436090
0.598967630 0.385645660 0.812239640
0.347774390 0.536568730 0.950818780
0.596877910 0.538810810 0.824994810
0.348969580 0.463636530 0.563610030
0.344719030 0.228314750 0.942739780
0.599618510 0.463880640 0.692122780
0.594715120 0.229112650 0.814947610
0.600047520 0.657635660 0.742702020
0.358394820 0.592378720 0.519272530
0.111530780 0.589711210 0.212402740
0.333835100 0.177741610 0.541304400
0.083581160 0.176714450 0.216019100
0.361950150 0.588711940 0.046357240
0.121267310 0.597745340 0.747848710
0.333674780 0.176711610 0.041043120
0.083859110 0.178227310 0.714761760
0.848128590 0.594803280 0.522099350
0.613833110 0.589552460 0.211284870
0.833699210 0.177940980 0.541568130
0.583784740 0.176755290 0.215972300
0.861563490 0.589535160 0.044452080
0.593917820 0.593577010 0.743693260
0.833809560 0.176759520 0.041003250
0.583744850 0.178138110 0.714899700
0.011809160 0.593136800 0.151988960
0.932977140 0.174689630 0.601759350
0.182584900 0.173280100 0.155823290
0.262060030 0.593361200 0.106018790
0.023336630 0.621811480 0.738002330
0.932743140 0.173366110 0.101289390
0.183219330 0.174832430 0.654684820
0.941922540 0.621176390 0.519427010
0.512850460 0.593307380 0.151908770
0.433021970 0.174461120 0.601544430
0.682727550 0.173341200 0.155730190
0.761969900 0.593665670 0.104881650
0.432648650 0.173305840 0.101272210
0.683083200 0.174815810 0.654775760
0.454638050 0.723991830 0.640512530
0.460042410 0.682575510 0.638622300
0.801977290 0.673910130 0.721357010
0.375509870 0.680446720 0.391583400
0.560829200 0.680798090 0.877167190
0.131511240 0.669194340 0.543033750
0.438606100 0.792205800 0.655761420
0.572702800 0.781645360 0.540456700
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)
0.84822797 0.30691924 0.06321160
0.84853776 0.38514366 0.44485726
0.09808082 0.30686901 0.19303827
0.09831636 0.38314253 0.31784351
0.85465011 0.54100192 0.43569404
0.10313922 0.53736548 0.30820206
0.84998985 0.45854954 0.06469618
0.84467631 0.22910995 0.44205601
0.09951541 0.45843978 0.19311156
0.09461816 0.22839375 0.31413169
0.33684234 0.65605702 0.52572864
0.84847531 0.30753313 0.56445402
0.84912901 0.38345111 0.93909269
0.09855704 0.30786887 0.69352537
0.09932820 0.38599943 0.81214800
0.85018088 0.53727997 0.94860598
0.10022939 0.54152170 0.82274859
0.85008547 0.46404574 0.56289652
0.84473923 0.22833827 0.94265105
0.09885878 0.46488042 0.69325696
0.09480207 0.22915137 0.81498133
0.34805335 0.30689742 0.06324228
0.34847063 0.38516342 0.44471544
0.59812410 0.30684321 0.19287410
0.59872101 0.38307156 0.31775665
0.35499360 0.53896756 0.43257910
0.60619926 0.53764467 0.30792431
0.34965142 0.45819667 0.06605656
0.34472970 0.22899046 0.44197977
0.60056960 0.45857598 0.19322046
0.59469829 0.22843560 0.31406289
0.34838688 0.30747692 0.56425998
0.34905091 0.38344844 0.93945321
0.59837830 0.30773211 0.69343609
0.59896763 0.38564566 0.81223964
0.34777439 0.53656873 0.95081878
0.59687791 0.53881081 0.82499481
0.34896958 0.46363653 0.56361003
0.34471903 0.22831475 0.94273978
0.59961851 0.46388064 0.69212278
0.59471512 0.22911265 0.81494761
0.60004752 0.65763566 0.74270202
0.35839482 0.59237872 0.51927253
0.11153078 0.58971121 0.21240274
0.33383510 0.17774161 0.54130440
0.08358116 0.17671445 0.21601910
0.36195015 0.58871194 0.04635724
0.12126731 0.59774534 0.74784871
0.33367478 0.17671161 0.04104312
0.08385911 0.17822731 0.71476176
0.84812859 0.59480328 0.52209935
0.61383311 0.58955246 0.21128487
0.83369921 0.17794098 0.54156813
0.58378474 0.17675529 0.21597230
0.86156349 0.58953516 0.04445208
0.59391782 0.59357701 0.74369326
0.83380956 0.17675952 0.04100325
0.58374485 0.17813811 0.71489970
0.01180916 0.59313680 0.15198896
0.93297714 0.17468963 0.60175935
0.18258490 0.17328010 0.15582329
0.26206003 0.59336120 0.10601879
0.02333663 0.62181148 0.73800233
0.93274314 0.17336611 0.10128939
0.18321933 0.17483243 0.65468482
0.94192254 0.62117639 0.51942701
0.51285046 0.59330738 0.15190877
0.43302197 0.17446112 0.60154443
0.68272755 0.17334120 0.15573019
0.76196990 0.59366567 0.10488165
0.43264865 0.17330584 0.10127221
0.68308320 0.17481581 0.65477576
0.45463805 0.72399183 0.64051253
0.46004241 0.68257551 0.63862230
0.80197729 0.67391013 0.72135701
0.37550987 0.68044672 0.39158340
0.56082920 0.68079809 0.87716719
0.13151124 0.66919434 0.54303375
0.43860610 0.79220580 0.65576142
0.57270280 0.78164536 0.54045670
position of ions in cartesian coordinates (Angst):
6.50005576 7.77309806 0.68504054
6.50242971 9.75422536 4.82103379
0.75160313 7.77182592 2.09200592
0.75340810 9.70354434 3.44455276
6.54926926 13.70152283 4.72172959
0.79036616 13.60942562 3.34006586
6.51355722 11.61331736 0.70112932
6.47283903 5.80248442 4.79067591
0.76259654 11.61053756 2.09280018
0.72506842 5.78434579 3.40432680
2.58125654 16.61543130 5.69745796
6.50195115 7.78864556 6.11713497
6.50696052 9.71135950 10.17719165
0.75525245 7.79714858 7.51591475
0.76116193 9.77589876 8.80145903
6.51502110 13.60725998 10.28028964
0.76806784 13.71468688 8.91634038
6.51428997 11.75251522 6.10025594
6.47332119 5.78294069 10.21575452
0.75756472 11.77365449 7.51300592
0.72647774 5.80353343 8.83216457
2.66716763 7.77254544 0.68537303
2.67036528 9.75472581 4.81949685
4.58348479 7.77117251 2.09022677
4.58805897 9.70174694 3.44361143
2.72035146 13.65000022 4.68797218
4.64536555 13.61649644 3.33705581
2.67941380 11.60438050 0.71587212
2.64169816 5.79945819 4.78984968
4.60222490 11.61398698 2.09398036
4.55723247 5.78540569 3.40358120
2.66972350 7.78722197 6.11503211
2.67481203 9.71129188 10.18109869
4.58543275 7.79368496 7.51494720
4.58994885 9.76693911 8.80245216
2.66502993 13.58924697 10.30427033
4.57393511 13.64603034 8.94068325
2.67418879 11.74215149 6.10798843
2.64161640 5.78234502 10.21671611
4.59493660 11.74833386 7.50071452
4.55736144 5.80255280 8.83179914
4.59822415 16.65541225 8.04885489
2.74641535 15.00270194 5.62749142
0.85467152 14.93514405 2.30186372
2.55821175 4.50151956 5.86625652
0.64049079 4.47550550 2.34105515
2.77366019 14.90983633 0.50238546
0.92928352 15.13861803 8.10463091
2.55698321 4.47543358 0.44479496
0.64262075 4.51382050 7.74605903
6.49929420 15.06410683 5.65812640
4.70386451 14.93112351 2.28974907
6.38872042 4.50656885 5.86911463
4.47360084 4.47653983 2.34054797
6.60224718 14.93068537 0.48173875
4.55125165 15.03305007 8.05959722
6.38956604 4.47664696 0.44436288
4.47329516 4.51156140 7.74755392
0.09049477 15.02190122 1.64714388
7.14949712 4.42422451 6.52142253
1.39916635 4.38852647 1.68869751
2.00819222 15.02758442 1.14895319
0.17883093 15.74812190 7.99792313
7.14770396 4.39070478 1.09769945
1.40402805 4.42784109 7.09498961
7.21804662 15.73203749 5.62916556
3.93002436 15.02622137 1.64627484
3.31829066 4.41843722 6.51909339
5.23180949 4.39007390 1.68768856
5.83905154 15.03529549 1.13662971
3.31542987 4.38917837 1.09751327
5.23453487 4.42742017 7.09597515
3.48393684 18.33596188 6.94140082
3.52535099 17.28704388 6.92091591
6.14563217 17.06758273 7.81753347
2.87756968 17.23312972 4.24369112
4.29769024 17.24202859 9.50608890
1.00778378 16.94814969 5.88499794
3.36108240 20.06356253 7.10665701
4.38867883 19.79610672 5.85706978
--------------------------------------------------------------------------------------------------------
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 810205. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9190. 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 2343
Maximum index for augmentation-charges 4214 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) : 0.2097437E+04 (-0.1159996E+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 = 22058.89589319
-Hartree energ DENC = -36241.08000933
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.81972017
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.02719928
eigenvalues EBANDS = -530.31308589
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2097.43707030 eV
energy without entropy = 2097.40987102 energy(sigma->0) = 2097.42800387
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) :-0.2238321E+04 (-0.2151658E+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 = 22058.89589319
-Hartree energ DENC = -36241.08000933
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.81972017
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00399769
eigenvalues EBANDS = -2768.61102864
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -140.88407404 eV
energy without entropy = -140.88807173 energy(sigma->0) = -140.88540660
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.3209840E+03 (-0.3172925E+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 = 22058.89589319
-Hartree energ DENC = -36241.08000933
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.81972017
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00276827
eigenvalues EBANDS = -3089.59384642
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -461.86812124 eV
energy without entropy = -461.87088951 energy(sigma->0) = -461.86904399
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.1368827E+02 (-0.1346750E+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 = 22058.89589319
-Hartree energ DENC = -36241.08000933
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.81972017
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02632384
eigenvalues EBANDS = -3103.25302033
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.55638726 eV
energy without entropy = -475.53006342 energy(sigma->0) = -475.54761265
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2096
total energy-change (2. order) :-0.5144009E+00 (-0.5140216E+00)
number of electron 325.9999700 magnetization
augmentation part 12.3529779 magnetization
Broyden mixing:
rms(total) = 0.43433E+01 rms(broyden)= 0.43403E+01
rms(prec ) = 0.45488E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22058.89589319
-Hartree energ DENC = -36241.08000933
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.81972017
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02797962
eigenvalues EBANDS = -3103.76576541
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -476.07078812 eV
energy without entropy = -476.04280850 energy(sigma->0) = -476.06146158
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) : 0.1918308E+02 (-0.1959845E+02)
number of electron 325.9999721 magnetization
augmentation part 7.8842548 magnetization
Broyden mixing:
rms(total) = 0.41048E+01 rms(broyden)= 0.41029E+01
rms(prec ) = 0.45037E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5410
0.5410
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22058.89589319
-Hartree energ DENC = -36627.65681015
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.14861345
PAW double counting = 19971.22573356 -19302.85335317
entropy T*S EENTRO = 0.01914319
eigenvalues EBANDS = -2718.54879854
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -456.88770425 eV
energy without entropy = -456.90684745 energy(sigma->0) = -456.89408532
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) : 0.4714630E+01 (-0.4225117E+01)
number of electron 325.9999737 magnetization
augmentation part 9.6106739 magnetization
Broyden mixing:
rms(total) = 0.21955E+01 rms(broyden)= 0.21930E+01
rms(prec ) = 0.23370E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7640
1.1640 0.3640
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22058.89589319
-Hartree energ DENC = -36666.41337382
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.56139761
PAW double counting = 23611.44751926 -22941.03096332
entropy T*S EENTRO = -0.02218239
eigenvalues EBANDS = -2675.49323914
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -452.17307442 eV
energy without entropy = -452.15089203 energy(sigma->0) = -452.16568029
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) : 0.6848294E+01 (-0.9857801E+00)
number of electron 325.9999741 magnetization
augmentation part 9.3432585 magnetization
Broyden mixing:
rms(total) = 0.10446E+01 rms(broyden)= 0.10417E+01
rms(prec ) = 0.10975E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9912
0.3789 0.9505 1.6442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22058.89589319
-Hartree energ DENC = -36711.63261354
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.43009122
PAW double counting = 29146.49901381 -28477.02209062
entropy T*S EENTRO = -0.07212632
eigenvalues EBANDS = -2627.30482260
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.32478066 eV
energy without entropy = -445.25265434 energy(sigma->0) = -445.30073855
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) : 0.5841228E-01 (-0.8291657E+00)
number of electron 325.9999755 magnetization
augmentation part 8.9579059 magnetization
Broyden mixing:
rms(total) = 0.89059E+00 rms(broyden)= 0.88454E+00
rms(prec ) = 0.92227E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9146
1.6495 0.3984 0.9517 0.6587
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22058.89589319
-Hartree energ DENC = -36739.92943978
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.81439745
PAW double counting = 33486.34130229 -32817.40779305
entropy T*S EENTRO = 0.00323716
eigenvalues EBANDS = -2602.86583985
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.26636838 eV
energy without entropy = -445.26960554 energy(sigma->0) = -445.26744744
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) : 0.7345015E+00 (-0.8238847E-01)
number of electron 325.9999749 magnetization
augmentation part 8.9634833 magnetization
Broyden mixing:
rms(total) = 0.63691E+00 rms(broyden)= 0.63622E+00
rms(prec ) = 0.67027E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1898
1.9945 1.9945 0.9952 0.3881 0.5769
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22058.89589319
-Hartree energ DENC = -36748.45733765
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.43407899
PAW double counting = 34028.78201839 -33359.61155549
entropy T*S EENTRO = 0.01823688
eigenvalues EBANDS = -2594.47507542
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.53186689 eV
energy without entropy = -444.55010378 energy(sigma->0) = -444.53794585
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) :-0.2333200E+01 (-0.2749598E+01)
number of electron 325.9999734 magnetization
augmentation part 9.7583919 magnetization
Broyden mixing:
rms(total) = 0.14117E+01 rms(broyden)= 0.14017E+01
rms(prec ) = 0.15432E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9789
2.2077 1.0942 1.0942 0.3731 0.5520 0.5520
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22058.89589319
-Hartree energ DENC = -36769.24527872
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.10227771
PAW double counting = 34440.35648343 -33770.54313473
entropy T*S EENTRO = -0.00731522
eigenvalues EBANDS = -2577.30586689
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.86506702 eV
energy without entropy = -446.85775180 energy(sigma->0) = -446.86262861
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) : 0.2666601E+01 (-0.9819077E-01)
number of electron 325.9999745 magnetization
augmentation part 9.2965228 magnetization
Broyden mixing:
rms(total) = 0.28829E+00 rms(broyden)= 0.27899E+00
rms(prec ) = 0.31244E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9761
2.3547 1.0696 1.0696 0.8002 0.3782 0.5803 0.5803
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22058.89589319
-Hartree energ DENC = -36766.81918567
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.08321283
PAW double counting = 35086.72684988 -34417.26936813
entropy T*S EENTRO = -0.05050537
eigenvalues EBANDS = -2577.64723730
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.19846637 eV
energy without entropy = -444.14796100 energy(sigma->0) = -444.18163125
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) :-0.1326889E+00 (-0.5221627E-01)
number of electron 325.9999749 magnetization
augmentation part 9.0685126 magnetization
Broyden mixing:
rms(total) = 0.21836E+00 rms(broyden)= 0.21009E+00
rms(prec ) = 0.22725E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0134
2.2976 1.9447 0.7992 0.7992 0.7504 0.3808 0.5675 0.5675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22058.89589319
-Hartree energ DENC = -36769.42832693
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.38608460
PAW double counting = 35286.63014125 -34617.23894705
entropy T*S EENTRO = -0.02597501
eigenvalues EBANDS = -2575.43189953
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.33115528 eV
energy without entropy = -444.30518027 energy(sigma->0) = -444.32249695
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.3494781E-01 (-0.5252662E-01)
number of electron 325.9999746 magnetization
augmentation part 9.2220843 magnetization
Broyden mixing:
rms(total) = 0.18409E+00 rms(broyden)= 0.18239E+00
rms(prec ) = 0.20319E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0394
2.3612 2.3612 0.9845 0.9845 0.7376 0.3833 0.5588 0.4918 0.4918
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22058.89589319
-Hartree energ DENC = -36770.87717347
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.32111486
PAW double counting = 35118.51262647 -34448.98979781
entropy T*S EENTRO = -0.04112709
eigenvalues EBANDS = -2574.06951345
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.36610309 eV
energy without entropy = -444.32497601 energy(sigma->0) = -444.35239407
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) : 0.2138346E-01 (-0.9510961E-03)
number of electron 325.9999747 magnetization
augmentation part 9.1648926 magnetization
Broyden mixing:
rms(total) = 0.38893E-01 rms(broyden)= 0.37238E-01
rms(prec ) = 0.42158E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1020
2.6206 2.6206 1.2605 0.9296 0.9296 0.7462 0.4960 0.4960 0.3841 0.5370
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22058.89589319
-Hartree energ DENC = -36770.11618070
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.31858397
PAW double counting = 35003.49565814 -34333.92988258
entropy T*S EENTRO = -0.01882371
eigenvalues EBANDS = -2574.87184216
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.34471964 eV
energy without entropy = -444.32589593 energy(sigma->0) = -444.33844507
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) :-0.9011634E-02 (-0.5470556E-03)
number of electron 325.9999748 magnetization
augmentation part 9.1502085 magnetization
Broyden mixing:
rms(total) = 0.96914E-02 rms(broyden)= 0.78462E-02
rms(prec ) = 0.10405E-01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1072
2.6479 2.6479 1.4310 0.9517 0.9517 0.9526 0.6746 0.4973 0.4973 0.3841
0.5437
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22058.89589319
-Hartree energ DENC = -36771.07183073
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.39659491
PAW double counting = 34968.61010719 -34299.03416460
entropy T*S EENTRO = -0.01862347
eigenvalues EBANDS = -2574.01358196
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.35373127 eV
energy without entropy = -444.33510781 energy(sigma->0) = -444.34752345
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.3419003E-02 (-0.1708489E-03)
number of electron 325.9999748 magnetization
augmentation part 9.1382627 magnetization
Broyden mixing:
rms(total) = 0.21873E-01 rms(broyden)= 0.21686E-01
rms(prec ) = 0.23939E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0771
2.7311 2.7311 1.5566 0.9413 0.9413 0.9563 0.3843 0.5080 0.5080 0.5855
0.5855 0.4959
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22058.89589319
-Hartree energ DENC = -36771.68644623
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.42821847
PAW double counting = 34962.16755619 -34292.60193108
entropy T*S EENTRO = -0.01973015
eigenvalues EBANDS = -2573.42258486
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.35715028 eV
energy without entropy = -444.33742012 energy(sigma->0) = -444.35057356
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) :-0.1139550E-02 (-0.3008478E-04)
number of electron 325.9999748 magnetization
augmentation part 9.1350756 magnetization
Broyden mixing:
rms(total) = 0.30207E-01 rms(broyden)= 0.30169E-01
rms(prec ) = 0.33148E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1387
2.9503 2.6660 1.6645 1.1477 1.1477 0.9071 0.9071 0.7450 0.7450 0.3841
0.4956 0.4956 0.5470
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22058.89589319
-Hartree energ DENC = -36771.86815891
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.43507868
PAW double counting = 34949.99096755 -34280.42407484
entropy T*S EENTRO = -0.02064024
eigenvalues EBANDS = -2573.24922945
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.35828983 eV
energy without entropy = -444.33764958 energy(sigma->0) = -444.35140975
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.1056305E-02 (-0.3124019E-04)
number of electron 325.9999748 magnetization
augmentation part 9.1420719 magnetization
Broyden mixing:
rms(total) = 0.14205E-01 rms(broyden)= 0.14157E-01
rms(prec ) = 0.15560E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1860
3.0521 2.6208 2.4272 1.1143 1.1143 1.0105 1.0105 0.9465 0.3841 0.4972
0.4972 0.6916 0.6916 0.5452
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22058.89589319
-Hartree energ DENC = -36772.33853520
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.43673462
PAW double counting = 34935.26233155 -34265.69402459
entropy T*S EENTRO = -0.01946493
eigenvalues EBANDS = -2572.78415497
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.35934613 eV
energy without entropy = -444.33988120 energy(sigma->0) = -444.35285782
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.2486292E-02 (-0.6520662E-04)
number of electron 325.9999747 magnetization
augmentation part 9.1528665 magnetization
Broyden mixing:
rms(total) = 0.10050E-01 rms(broyden)= 0.97867E-02
rms(prec ) = 0.11089E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1997
3.4554 2.3960 2.3960 1.2229 1.2229 1.1278 0.9986 0.9986 0.8877 0.3841
0.4970 0.4970 0.6836 0.6836 0.5438
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22058.89589319
-Hartree energ DENC = -36772.87268677
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.43692991
PAW double counting = 34928.79347579 -34259.22343858
entropy T*S EENTRO = -0.01836269
eigenvalues EBANDS = -2572.25551748
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.36183242 eV
energy without entropy = -444.34346973 energy(sigma->0) = -444.35571153
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.8416214E-03 (-0.2125656E-04)
number of electron 325.9999748 magnetization
augmentation part 9.1530624 magnetization
Broyden mixing:
rms(total) = 0.85421E-02 rms(broyden)= 0.85378E-02
rms(prec ) = 0.94451E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2140
3.4016 2.3793 2.3793 1.3423 1.3423 1.1862 1.1862 1.0415 0.9112 0.9112
0.7113 0.7113 0.3841 0.4969 0.4969 0.5423
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22058.89589319
-Hartree energ DENC = -36773.08721354
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.43887492
PAW double counting = 34931.94870565 -34262.37823400
entropy T*S EENTRO = -0.01841398
eigenvalues EBANDS = -2572.04416049
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.36267405 eV
energy without entropy = -444.34426006 energy(sigma->0) = -444.35653605
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.4420651E-03 (-0.8326272E-05)
number of electron 325.9999748 magnetization
augmentation part 9.1497747 magnetization
Broyden mixing:
rms(total) = 0.24152E-02 rms(broyden)= 0.23486E-02
rms(prec ) = 0.27563E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2763
4.1411 2.5329 2.5329 1.2961 1.2961 1.3671 1.2206 1.2206 0.9554 0.9554
0.8375 0.4969 0.4969 0.3841 0.7098 0.7098 0.5430
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22058.89589319
-Hartree energ DENC = -36773.27981780
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.44501956
PAW double counting = 34941.94175065 -34272.37386141
entropy T*S EENTRO = -0.01859317
eigenvalues EBANDS = -2571.85538134
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.36311611 eV
energy without entropy = -444.34452294 energy(sigma->0) = -444.35691839
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1720
total energy-change (2. order) :-0.5101818E-03 (-0.7744634E-05)
number of electron 325.9999748 magnetization
augmentation part 9.1482419 magnetization
Broyden mixing:
rms(total) = 0.14794E-02 rms(broyden)= 0.14225E-02
rms(prec ) = 0.16242E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3818
5.5055 2.7305 2.4259 2.1552 1.2158 1.2158 1.2039 1.2039 1.0147 1.0147
1.0126 0.3841 0.4969 0.4969 0.8404 0.7067 0.7067 0.5428
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22058.89589319
-Hartree energ DENC = -36773.40378518
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.44419314
PAW double counting = 34940.81430431 -34271.24625709
entropy T*S EENTRO = -0.01875193
eigenvalues EBANDS = -2571.73109694
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.36362629 eV
energy without entropy = -444.34487436 energy(sigma->0) = -444.35737565
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1456
total energy-change (2. order) :-0.2174756E-03 (-0.2544198E-05)
number of electron 325.9999748 magnetization
augmentation part 9.1485794 magnetization
Broyden mixing:
rms(total) = 0.79357E-03 rms(broyden)= 0.79314E-03
rms(prec ) = 0.89422E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4240
6.3210 3.1023 2.4168 2.1136 1.2356 1.2356 1.2056 1.2056 1.1027 0.9897
0.9897 0.8998 0.8998 0.3841 0.4969 0.4969 0.7085 0.7085 0.5428
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22058.89589319
-Hartree energ DENC = -36773.49529475
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.44308978
PAW double counting = 34942.58728480 -34273.01931845
entropy T*S EENTRO = -0.01873048
eigenvalues EBANDS = -2571.63864205
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.36384377 eV
energy without entropy = -444.34511329 energy(sigma->0) = -444.35760027
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1192
total energy-change (2. order) :-0.6879930E-04 (-0.5886861E-06)
number of electron 325.9999748 magnetization
augmentation part 9.1492236 magnetization
Broyden mixing:
rms(total) = 0.10004E-02 rms(broyden)= 0.98997E-03
rms(prec ) = 0.10875E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4452
6.6878 3.0424 2.4119 2.2251 1.1483 1.1483 1.2970 1.2970 1.2428 1.2428
0.9906 0.9906 0.3841 0.4969 0.4969 0.9683 0.8711 0.5428 0.7097 0.7097
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22058.89589319
-Hartree energ DENC = -36773.55337491
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.44367218
PAW double counting = 34943.76236164 -34274.19484912
entropy T*S EENTRO = -0.01866210
eigenvalues EBANDS = -2571.58082765
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.36391257 eV
energy without entropy = -444.34525047 energy(sigma->0) = -444.35769187
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1088
total energy-change (2. order) :-0.3977186E-04 (-0.3856315E-06)
number of electron 325.9999748 magnetization
augmentation part 9.1491016 magnetization
Broyden mixing:
rms(total) = 0.83337E-03 rms(broyden)= 0.83323E-03
rms(prec ) = 0.91205E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4545
6.9086 3.1975 2.4123 2.4123 1.4399 1.4399 1.2089 1.2089 1.1000 1.1000
0.9827 0.9827 0.9795 0.9795 0.3841 0.4969 0.4969 0.8539 0.7088 0.7088
0.5428
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22058.89589319
-Hartree energ DENC = -36773.58607728
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.44448226
PAW double counting = 34943.16239128 -34273.59499849
entropy T*S EENTRO = -0.01867129
eigenvalues EBANDS = -2571.54884621
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.36395234 eV
energy without entropy = -444.34528105 energy(sigma->0) = -444.35772857
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1024
total energy-change (2. order) :-0.2167104E-04 (-0.1593447E-06)
number of electron 325.9999748 magnetization
augmentation part 9.1487442 magnetization
Broyden mixing:
rms(total) = 0.20172E-03 rms(broyden)= 0.18738E-03
rms(prec ) = 0.21446E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4928
7.1198 3.2387 2.6744 2.1698 2.1698 1.3571 1.3571 1.0651 1.0651 1.1907
1.1907 1.0166 1.0166 1.0792 0.3841 0.4969 0.4969 0.8961 0.8961 0.7095
0.7095 0.5428
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22058.89589319
-Hartree energ DENC = -36773.59629379
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.44458533
PAW double counting = 34943.70751159 -34274.14038670
entropy T*S EENTRO = -0.01870604
eigenvalues EBANDS = -2571.53845180
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.36397401 eV
energy without entropy = -444.34526797 energy(sigma->0) = -444.35773866
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1016
total energy-change (2. order) :-0.1904054E-04 (-0.1192268E-06)
number of electron 325.9999748 magnetization
augmentation part 9.1485689 magnetization
Broyden mixing:
rms(total) = 0.38125E-03 rms(broyden)= 0.37889E-03
rms(prec ) = 0.41798E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5137
7.2681 3.8193 2.6891 2.2987 2.2987 1.3973 1.3973 1.1304 1.1304 1.1560
1.1560 1.0124 1.0124 0.3841 0.4969 0.4969 1.0093 0.9452 0.9452 0.5428
0.7089 0.7089 0.8105
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22058.89589319
-Hartree energ DENC = -36773.61662857
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.44517473
PAW double counting = 34943.77220001 -34274.20552118
entropy T*S EENTRO = -0.01872077
eigenvalues EBANDS = -2571.51826467
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.36399305 eV
energy without entropy = -444.34527228 energy(sigma->0) = -444.35775280
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 992
total energy-change (2. order) :-0.8701423E-05 (-0.7581193E-07)
number of electron 325.9999748 magnetization
augmentation part 9.1485689 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22058.89589319
-Hartree energ DENC = -36773.61898733
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.44481130
PAW double counting = 34943.67573196 -34274.10896652
entropy T*S EENTRO = -0.01872028
eigenvalues EBANDS = -2571.51563827
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.36400175 eV
energy without entropy = -444.34528147 energy(sigma->0) = -444.35776166
--------------------------------------------------------------------------------------------------------
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 -89.6026 2 -89.6447 3 -89.6022 4 -89.6124 5 -89.7396
6 -89.7499 7 -89.4715 8 -89.9456 9 -89.4728 10 -89.9392
11 -90.5452 12 -89.5727 13 -89.6154 14 -89.5796 15 -89.6618
16 -89.7327 17 -89.7425 18 -89.5863 19 -89.9361 20 -89.5969
21 -89.9466 22 -89.5999 23 -89.6520 24 -89.6016 25 -89.6155
26 -89.8738 27 -89.7219 28 -89.4508 29 -89.9475 30 -89.4687
31 -89.9372 32 -89.5756 33 -89.6166 34 -89.5768 35 -89.6569
36 -89.6788 37 -89.8493 38 -89.6082 39 -89.9352 40 -89.6128
41 -89.9442 42 -90.4533 43 -76.6354 44 -76.5979 45 -76.7403
46 -76.7455 47 -76.5303 48 -76.4230 49 -76.7439 50 -76.7438
51 -76.3282 52 -76.5499 53 -76.7377 54 -76.7423 55 -76.5645
56 -76.5889 57 -76.7439 58 -76.7382 59 -39.8080 60 -40.0469
61 -40.0796 62 -39.7594 63 -40.3704 64 -40.0761 65 -40.0500
66 -40.1724 67 -39.7276 68 -40.0511 69 -40.0778 70 -39.7397
71 -40.0780 72 -40.0454 73 -38.4879 74 -68.3804 75 -80.7550
76 -80.4681 77 -80.5100 78 -81.0242 79 -79.8962 80 -79.6676
E-fermi : -0.5708 XC(G=0): -5.5571 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -25.0800 2.00000
3 -24.5142 2.00000
4 -24.4986 2.00000
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178 1.6063 -0.00000
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180 1.7998 -0.00000
181 1.9250 -0.00000
182 1.9283 -0.00000
183 2.2983 -0.00000
184 2.3062 -0.00000
185 2.3850 -0.00000
186 2.4574 -0.00000
187 2.4621 -0.00000
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191 2.6892 -0.00000
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200 3.3906 -0.00000
201 3.4110 -0.00000
202 3.4174 -0.00000
203 3.4352 -0.00000
204 3.4462 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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2 -25.0799 2.00000
3 -24.5135 2.00000
4 -24.4982 2.00000
5 -24.0437 2.00000
6 -21.3235 2.00000
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11 -21.1881 2.00000
12 -20.9107 2.00000
13 -20.7926 2.00000
14 -20.7489 2.00000
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16 -20.6298 2.00000
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19 -20.5895 2.00000
20 -20.5875 2.00000
21 -20.4009 2.00000
22 -20.3703 2.00000
23 -16.4357 2.00000
24 -11.6000 2.00000
25 -11.5843 2.00000
26 -11.0140 2.00000
27 -10.9623 2.00000
28 -10.8061 2.00000
29 -10.7023 2.00000
30 -10.5998 2.00000
31 -10.5806 2.00000
32 -10.5595 2.00000
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34 -10.3625 2.00000
35 -10.2874 2.00000
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39 -10.0150 2.00000
40 -9.6130 2.00000
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45 -9.2633 2.00000
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50 -8.5815 2.00000
51 -8.4666 2.00000
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k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 28010.55939-33438.94020 27487.21113 77.28404 -76.70111 -134.23375
Hartree 32445.12257-27174.49484 31503.11307 70.07044 -84.09638 -85.93393
E(xc) -1327.96981 -1329.60046 -1327.39112 0.10087 0.01546 -0.21401
Local -64705.57222 56336.41578-63217.94251 -161.49858 166.54758 197.82120
n-local 896.39162 908.22927 909.13890 -2.78780 1.77650 0.58338
augment -25.92308 -17.64082 -26.17860 1.53502 -1.14608 5.04248
Kinetic 4559.53386 4554.83109 4507.76324 14.77215 -7.10702 15.77206
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.3010114 -16.6435362 -19.7292434 -0.5238532 -0.7110542 -1.1625729
in kB -2.5145692 -12.6783334 -15.0288931 -0.3990489 -0.5416506 -0.8855983
external PRESSURE = -10.0739319 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
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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0.493E+02 -.117E+03 -.116E+02 -.558E+02 0.122E+03 0.106E+02 0.626E+01 -.541E+01 0.103E+01 0.121E-03 0.343E-03 -.648E-04
-.415E+02 0.109E+03 -.311E+02 0.468E+02 -.110E+03 0.358E+02 -.529E+01 0.836E+00 -.470E+01 -.373E-04 -.310E-03 -.520E-04
-.412E+02 0.108E+03 0.305E+02 0.464E+02 -.109E+03 -.352E+02 -.527E+01 0.830E+00 0.465E+01 -.417E-04 -.213E-03 0.819E-04
-.376E+02 -.116E+03 0.209E+02 0.432E+02 0.121E+03 -.210E+02 -.573E+01 -.563E+01 0.664E-01 -.102E-03 0.370E-03 0.725E-04
0.379E+02 -.818E+02 0.296E+02 -.430E+02 0.827E+02 -.340E+02 0.515E+01 -.887E+00 0.441E+01 -.808E-05 0.356E-03 0.548E-05
-.412E+02 0.108E+03 -.308E+02 0.465E+02 -.109E+03 0.355E+02 -.527E+01 0.811E+00 -.467E+01 -.193E-04 -.209E-03 0.115E-04
-.416E+02 0.109E+03 0.312E+02 0.469E+02 -.110E+03 -.359E+02 -.530E+01 0.840E+00 0.471E+01 -.559E-04 -.301E-03 -.201E-05
0.349E+02 -.848E+02 -.335E+02 -.400E+02 0.858E+02 0.380E+02 0.506E+01 -.947E+00 -.447E+01 -.294E-04 0.339E-03 0.181E-04
-.416E+02 0.109E+03 -.311E+02 0.469E+02 -.110E+03 0.358E+02 -.530E+01 0.838E+00 -.470E+01 -.166E-04 -.315E-03 -.355E-04
-.412E+02 0.108E+03 0.305E+02 0.464E+02 -.109E+03 -.352E+02 -.527E+01 0.817E+00 0.466E+01 -.415E-04 -.217E-03 0.789E-04
0.115E+02 -.139E+03 -.115E+02 -.117E+02 0.145E+03 0.117E+02 0.240E+00 -.653E+01 -.111E+00 0.182E-03 0.132E-02 -.207E-03
0.175E+02 -.481E+03 -.204E+02 -.185E+02 0.478E+03 0.213E+02 0.842E+00 0.290E+01 -.107E+01 0.262E-03 0.407E-02 -.376E-03
-.208E+03 -.752E+03 -.531E+02 0.249E+03 0.767E+03 0.463E+02 -.408E+02 -.144E+02 0.684E+01 -.280E-03 0.366E-02 -.965E-03
-.406E+02 -.766E+03 0.330E+03 0.495E+02 0.785E+03 -.372E+03 -.889E+01 -.194E+02 0.423E+02 0.693E-03 0.376E-02 0.119E-02
0.482E+02 -.784E+03 -.327E+03 -.575E+02 0.803E+03 0.370E+03 0.918E+01 -.185E+02 -.429E+02 -.230E-03 0.348E-02 -.101E-02
0.199E+03 -.745E+03 0.517E+02 -.239E+03 0.759E+03 -.459E+02 0.401E+02 -.133E+02 -.579E+01 0.664E-04 0.349E-02 0.638E-03
0.159E+03 -.762E+03 -.199E+03 -.168E+03 0.771E+03 0.211E+03 0.926E+01 -.890E+01 -.112E+02 0.527E-02 0.204E-03 -.600E-02
-.192E+03 -.694E+03 0.249E+03 0.202E+03 0.695E+03 -.262E+03 -.103E+02 -.118E-01 0.126E+02 -.480E-02 0.277E-02 0.627E-02
-----------------------------------------------------------------------------------------------
-.711E+02 0.614E+01 0.626E+01 0.114E-12 -.136E-11 0.114E-12 0.711E+02 -.618E+01 -.630E+01 0.676E-03 0.331E-01 -.575E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50006 7.77310 0.68504 0.000094 0.008687 0.002536
6.50243 9.75423 4.82103 -0.005184 0.013155 -0.012211
0.75160 7.77183 2.09201 0.003353 0.006913 0.003077
0.75341 9.70354 3.44455 -0.002432 0.002706 0.019756
6.54927 13.70152 4.72173 0.004090 -0.086996 -0.047315
0.79037 13.60943 3.34007 0.003300 -0.019505 0.000938
6.51356 11.61332 0.70113 0.008743 -0.021336 0.021381
6.47284 5.80248 4.79068 0.003717 0.004921 -0.004966
0.76260 11.61054 2.09280 -0.013326 -0.021837 -0.019197
0.72507 5.78435 3.40433 0.002194 0.003492 0.010669
2.58126 16.61543 5.69746 0.095404 0.330119 -0.320677
6.50195 7.78865 6.11713 0.002002 0.001804 0.009404
6.50696 9.71136 10.17719 0.008803 0.015186 -0.011710
0.75525 7.79715 7.51591 0.001746 0.004703 -0.006409
0.76116 9.77590 8.80146 -0.007914 -0.007896 0.013531
6.51502 13.60726 10.28029 0.010913 -0.000433 -0.008692
0.76807 13.71469 8.91634 -0.024215 -0.304233 0.205348
6.51429 11.75252 6.10026 -0.001523 -0.010245 -0.018598
6.47332 5.78294 10.21575 0.000461 0.003149 -0.009447
0.75756 11.77365 7.51301 -0.002224 -0.008114 0.004597
0.72648 5.80353 8.83216 0.002433 0.009314 0.004535
2.66717 7.77255 0.68537 -0.001008 -0.003007 0.003813
2.67037 9.75473 4.81950 0.005166 -0.027692 -0.031418
4.58348 7.77117 2.09023 0.000379 0.010987 0.004479
4.58806 9.70175 3.44361 0.000867 0.022096 0.010640
2.72035 13.65000 4.68797 -0.014060 -0.162488 -0.093183
4.64537 13.61650 3.33706 -0.011601 -0.007583 0.024153
2.67941 11.60438 0.71587 0.000502 -0.034095 0.040617
2.64170 5.79946 4.78985 -0.000199 0.006576 -0.005867
4.60222 11.61399 2.09398 0.019968 -0.023065 -0.037658
4.55723 5.78541 3.40358 -0.001103 0.002198 0.010951
2.66972 7.78722 6.11503 0.000547 -0.000932 0.007356
2.67481 9.71129 10.18110 -0.005007 0.003094 -0.015475
4.58543 7.79368 7.51495 -0.000950 -0.009443 -0.011841
4.58995 9.76694 8.80245 0.007954 -0.021011 0.019975
2.66503 13.58925 10.30427 0.027546 -0.009799 -0.028475
4.57394 13.64603 8.94068 0.047676 -0.196749 0.110846
2.67419 11.74215 6.10799 -0.003587 -0.035748 -0.012866
2.64162 5.78235 10.21672 0.000355 0.001294 -0.008059
4.59494 11.74833 7.50071 0.003718 -0.007029 0.027855
4.55736 5.80255 8.83180 -0.001853 0.002480 0.008115
4.59822 16.65541 8.04885 0.250129 0.180104 0.169921
2.74642 15.00270 5.62749 -0.025143 0.094938 0.115550
0.85467 14.93514 2.30186 -0.005743 -0.006033 -0.001167
2.55821 4.50152 5.86626 0.005594 0.003602 0.007233
0.64049 4.47551 2.34106 0.005707 -0.000684 -0.005467
2.77366 14.90984 0.50239 0.001361 0.013846 0.018429
0.92928 15.13862 8.10463 0.098556 0.100898 -0.102207
2.55698 4.47543 0.44479 0.005198 -0.001449 0.005603
0.64262 4.51382 7.74606 0.005236 -0.000220 -0.004425
6.49929 15.06411 5.65813 0.034812 0.104684 0.042189
4.70386 14.93112 2.28975 0.005914 0.003738 -0.000767
6.38872 4.50657 5.86911 0.004995 -0.003042 0.005958
4.47360 4.47654 2.34055 0.003712 -0.005340 -0.005269
6.60225 14.93069 0.48174 0.031916 0.012049 -0.014900
4.55125 15.03305 8.05960 -0.043684 0.102942 -0.088311
6.38957 4.47665 0.44436 0.004194 -0.002286 0.006272
4.47330 4.51156 7.74755 0.005707 -0.003910 -0.006068
0.09049 15.02190 1.64714 -0.009183 0.018475 -0.002153
7.14950 4.42422 6.52142 -0.000743 -0.000705 -0.001704
1.39917 4.38853 1.68870 -0.001052 -0.000715 0.002037
2.00819 15.02758 1.14895 -0.010522 0.016598 0.016949
0.17883 15.74812 7.99792 -0.200275 0.170143 -0.022579
7.14770 4.39070 1.09770 -0.001473 -0.001115 -0.001667
1.40403 4.42784 7.09499 -0.000581 -0.000822 0.002295
7.21805 15.73204 5.62917 -0.072654 -0.023365 -0.022022
3.93002 15.02622 1.64627 -0.002566 0.009414 0.005499
3.31829 4.41844 6.51909 -0.001509 0.002225 -0.002170
5.23181 4.39007 1.68769 0.000336 -0.001385 0.000724
5.83905 15.03530 1.13663 -0.024888 0.003174 0.005374
3.31543 4.38918 1.09751 0.000350 -0.000766 -0.000142
5.23453 4.42742 7.09598 -0.000620 -0.000936 0.001852
3.48394 18.33596 6.94140 -0.019702 -0.255457 0.031733
3.52535 17.28704 6.92092 -0.128085 0.234446 -0.182739
6.14563 17.06758 7.81753 -0.118602 -0.092488 -0.041023
2.87757 17.23313 4.24369 0.038799 -0.156837 0.298775
4.29769 17.24203 9.50609 -0.026674 -0.102122 -0.001030
1.00778 16.94815 5.88500 -0.047204 -0.091122 -0.000577
3.36108 20.06356 7.10666 0.020780 0.046083 -0.028773
4.38868 19.79611 5.85707 0.051862 0.199800 -0.061738
-----------------------------------------------------------------------------------
total drift: -0.002275 -0.004615 -0.034364
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.3640017518 eV
energy without entropy= -444.3452814670 energy(sigma->0) = -444.35776166
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.927 0.165 1.796
6 0.709 0.930 0.151 1.790
7 0.726 0.938 0.059 1.723
8 0.706 0.915 0.148 1.770
9 0.725 0.940 0.059 1.724
10 0.706 0.917 0.148 1.771
11 0.628 0.952 0.480 2.060
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 0.921 0.060 1.705
16 0.709 0.928 0.151 1.788
17 0.705 0.929 0.167 1.801
18 0.725 0.920 0.056 1.701
19 0.706 0.918 0.149 1.772
20 0.726 0.917 0.055 1.698
21 0.706 0.915 0.148 1.770
22 0.724 0.926 0.057 1.707
23 0.723 0.924 0.060 1.708
24 0.724 0.925 0.057 1.706
25 0.723 0.930 0.062 1.715
26 0.705 0.923 0.168 1.796
27 0.709 0.929 0.152 1.790
28 0.725 0.942 0.060 1.727
29 0.706 0.915 0.148 1.769
30 0.725 0.938 0.059 1.722
31 0.706 0.917 0.148 1.772
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 0.710 0.934 0.153 1.796
37 0.704 0.924 0.170 1.798
38 0.724 0.923 0.056 1.703
39 0.706 0.918 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 0.958 0.487 2.074
43 1.236 2.980 0.005 4.221
44 1.247 2.934 0.009 4.191
45 1.247 2.932 0.009 4.188
46 1.247 2.931 0.009 4.187
47 1.247 2.936 0.009 4.192
48 1.245 2.948 0.010 4.203
49 1.247 2.931 0.009 4.188
50 1.247 2.932 0.009 4.188
51 1.244 2.942 0.010 4.196
52 1.247 2.936 0.009 4.192
53 1.247 2.932 0.009 4.188
54 1.247 2.931 0.009 4.188
55 1.247 2.934 0.009 4.190
56 1.235 2.982 0.005 4.223
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 0.144
63 0.149 0.006 0.000 0.155
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 0.137 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 0.137 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 0.142 0.004 0.000 0.147
74 0.960 2.265 0.008 3.233
75 1.472 3.752 0.005 5.229
76 1.474 3.746 0.006 5.226
77 1.474 3.750 0.006 5.230
78 1.472 3.755 0.005 5.232
79 1.503 3.556 0.004 5.063
80 1.505 3.547 0.004 5.055
--------------------------------------------------
tot 61.82 110.42 5.02 177.26
total amount of memory used by VASP MPI-rank0 810205. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9190. 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): 767.808
User time (sec): 766.124
System time (sec): 1.684
Elapsed time (sec): 767.847
Maximum memory used (kb): 1609220.
Average memory used (kb): N/A
Minor page faults: 180446
Major page faults: 0
Voluntary context switches: 8376