./iterations/neb0_image06_iter8_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 09:40:56
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.849 0.308 0.063- 13 2.36 24 2.38 3 2.38 19 2.38
2 0.849 0.385 0.444- 12 2.35 25 2.35 4 2.35 18 2.37
3 0.099 0.307 0.193- 4 2.36 1 2.38 22 2.38 10 2.38
4 0.099 0.383 0.318- 9 2.34 2 2.35 3 2.36 23 2.36
5 0.858 0.542 0.437- 51 1.66 6 2.35 27 2.36 18 2.38
6 0.103 0.537 0.306- 44 1.69 26 2.35 9 2.35 5 2.35
7 0.848 0.459 0.066- 13 2.34 16 2.35 9 2.36 30 2.37
8 0.845 0.230 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.099 0.458 0.192- 4 2.34 6 2.35 28 2.36 7 2.36
10 0.095 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38
11 0.339 0.656 0.523- 78 1.61 76 1.62 43 1.63 74 1.72
12 0.849 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.849 0.384 0.939- 7 2.34 35 2.35 15 2.36 1 2.36
14 0.099 0.309 0.694- 15 2.37 32 2.37 12 2.37 21 2.39
15 0.100 0.387 0.813- 13 2.36 33 2.36 14 2.37 20 2.38
16 0.852 0.537 0.950- 55 1.69 17 2.35 7 2.35 37 2.38
17 0.101 0.540 0.824- 48 1.61 16 2.35 36 2.37 20 2.37
18 0.851 0.464 0.561- 2 2.37 20 2.37 40 2.38 5 2.38
19 0.845 0.229 0.943- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.100 0.466 0.691- 17 2.37 18 2.37 38 2.38 15 2.38
21 0.095 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.349 0.308 0.063- 33 2.36 24 2.38 3 2.38 39 2.38
23 0.350 0.385 0.444- 32 2.35 25 2.35 4 2.36 38 2.36
24 0.599 0.308 0.192- 25 2.36 1 2.38 22 2.38 31 2.38
25 0.600 0.384 0.318- 30 2.34 23 2.35 2 2.35 24 2.36
26 0.351 0.539 0.433- 43 1.68 6 2.35 27 2.35 38 2.37
27 0.606 0.541 0.312- 52 1.69 26 2.35 5 2.36 30 2.38
28 0.352 0.459 0.068- 33 2.34 36 2.35 9 2.36 30 2.37
29 0.345 0.229 0.442- 45 1.69 10 2.37 31 2.37 32 2.39
30 0.601 0.460 0.198- 25 2.34 7 2.37 28 2.37 27 2.38
31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38
32 0.349 0.308 0.565- 23 2.35 34 2.37 14 2.37 29 2.39
33 0.350 0.384 0.939- 28 2.34 35 2.36 22 2.36 15 2.36
34 0.599 0.308 0.693- 35 2.36 32 2.37 12 2.37 41 2.39
35 0.600 0.386 0.812- 13 2.35 33 2.36 34 2.36 40 2.38
36 0.352 0.537 0.952- 47 1.68 28 2.35 37 2.37 17 2.37
37 0.600 0.540 0.822- 56 1.67 36 2.37 16 2.38 40 2.38
38 0.351 0.463 0.562- 23 2.36 26 2.37 40 2.37 20 2.38
39 0.345 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.601 0.465 0.691- 38 2.37 35 2.38 18 2.38 37 2.38
41 0.595 0.230 0.815- 58 1.69 19 2.36 39 2.36 34 2.39
42 0.602 0.660 0.744- 75 1.58 77 1.58 56 1.61 74 1.74
43 0.338 0.592 0.526- 11 1.63 26 1.68
44 0.113 0.590 0.210- 59 1.01 6 1.69
45 0.334 0.178 0.541- 68 1.00 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.363 0.589 0.047- 62 1.01 36 1.68
48 0.116 0.599 0.771- 63 1.04 17 1.61
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.084 0.179 0.714- 65 1.01 21 1.69
51 0.862 0.593 0.533- 66 0.98 5 1.66
52 0.616 0.591 0.209- 67 1.01 27 1.69
53 0.834 0.178 0.541- 60 1.01 8 1.69
54 0.584 0.178 0.216- 69 1.00 31 1.69
55 0.862 0.590 0.044- 70 1.01 16 1.69
56 0.593 0.597 0.742- 42 1.61 37 1.67
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.584 0.179 0.715- 72 1.01 41 1.69
59 0.013 0.594 0.150- 44 1.01
60 0.933 0.175 0.601- 53 1.01
61 0.183 0.174 0.156- 46 1.00
62 0.263 0.594 0.107- 47 1.01
63 0.069 0.629 0.712- 48 1.04
64 0.933 0.174 0.101- 57 1.00
65 0.184 0.176 0.654- 50 1.01
66 0.949 0.621 0.530- 51 0.98
67 0.514 0.595 0.150- 52 1.01
68 0.433 0.175 0.601- 45 1.00
69 0.683 0.174 0.156- 54 1.00
70 0.763 0.594 0.105- 55 1.01
71 0.433 0.174 0.101- 49 1.00
72 0.684 0.175 0.654- 58 1.01
73 0.445 0.747 0.647- 79 1.03
74 0.460 0.687 0.635- 11 1.72 42 1.74
75 0.796 0.678 0.721- 42 1.58
76 0.318 0.681 0.387- 11 1.62
77 0.547 0.681 0.876- 42 1.58
78 0.142 0.666 0.569- 11 1.61
79 0.433 0.787 0.662- 73 1.03
80 0.561 0.711 0.496-
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)
0.848918670 0.307556780 0.062797040
0.849477010 0.385266990 0.444382010
0.098806610 0.307354000 0.192566320
0.099098680 0.383384370 0.317769590
0.858159220 0.541834310 0.436989050
0.102987220 0.537437730 0.306265810
0.847588680 0.458809730 0.066228210
0.845275370 0.229660000 0.442071460
0.099220170 0.458469320 0.192243230
0.095123860 0.228919890 0.313942450
0.339088780 0.656037850 0.523070480
0.849325840 0.307990590 0.564867650
0.849303620 0.384191550 0.938926860
0.099070530 0.308889840 0.694166740
0.100112950 0.387320690 0.812792780
0.851756770 0.537187420 0.949517820
0.101281880 0.540029880 0.823934320
0.850932870 0.464228160 0.561187760
0.845278780 0.228896680 0.942533520
0.100399520 0.465663920 0.691165380
0.095397840 0.229968320 0.815035060
0.348911090 0.307567340 0.062916470
0.349692140 0.384705120 0.443679710
0.598984700 0.307699580 0.192493400
0.599933570 0.383808020 0.317803800
0.351498010 0.538750970 0.433272480
0.606138250 0.540719940 0.311836870
0.352437550 0.458596010 0.067901420
0.345070830 0.229358470 0.441953550
0.601174670 0.460480130 0.197808130
0.595208850 0.229218570 0.314022240
0.348594350 0.307631280 0.564760790
0.350473600 0.384275730 0.939409950
0.598889040 0.308291740 0.693320570
0.599819300 0.386322690 0.812185900
0.351641280 0.536849400 0.951615430
0.599587790 0.540321190 0.821796190
0.350676040 0.463104580 0.561809210
0.345351700 0.228910800 0.942680150
0.600837470 0.464574400 0.691049960
0.595256170 0.229651980 0.814890310
0.601770920 0.660227770 0.743789910
0.337822970 0.591782520 0.526456590
0.112701340 0.589693510 0.210033550
0.334254400 0.177938860 0.540739000
0.084031670 0.177211570 0.215982820
0.362697740 0.589388450 0.046670210
0.115942510 0.599472620 0.771369650
0.334225200 0.177378440 0.041074570
0.084429150 0.179290830 0.714246360
0.861907030 0.593140140 0.532668890
0.616446600 0.590514350 0.208890550
0.834084970 0.178347500 0.541141190
0.584404620 0.177564800 0.215885790
0.862053900 0.589961490 0.044080310
0.593230060 0.596587440 0.742014270
0.834310530 0.177375350 0.040958200
0.584190640 0.178819920 0.714546170
0.012565280 0.593923920 0.149989740
0.933291840 0.175068240 0.601334600
0.183017560 0.173677440 0.155836270
0.262557600 0.593805000 0.106687640
0.069342030 0.628588880 0.711851330
0.933244440 0.173837770 0.101175710
0.183862900 0.175603640 0.654357660
0.949154820 0.621391690 0.529869610
0.514178320 0.594684910 0.150432550
0.433286190 0.174611270 0.601023520
0.683363050 0.173994810 0.155710570
0.762974550 0.593851210 0.105208970
0.433255460 0.173882020 0.101205160
0.683515460 0.175370190 0.654474330
0.444589580 0.747118620 0.647074780
0.460139930 0.687001040 0.635415000
0.796439670 0.677786230 0.721135660
0.317706490 0.681221760 0.386868490
0.547246800 0.680614850 0.876380720
0.142204580 0.665710720 0.569281880
0.433478610 0.787111030 0.662396490
0.561341980 0.710947540 0.496332550
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)
0.84891867 0.30755678 0.06279704
0.84947701 0.38526699 0.44438201
0.09880661 0.30735400 0.19256632
0.09909868 0.38338437 0.31776959
0.85815922 0.54183431 0.43698905
0.10298722 0.53743773 0.30626581
0.84758868 0.45880973 0.06622821
0.84527537 0.22966000 0.44207146
0.09922017 0.45846932 0.19224323
0.09512386 0.22891989 0.31394245
0.33908878 0.65603785 0.52307048
0.84932584 0.30799059 0.56486765
0.84930362 0.38419155 0.93892686
0.09907053 0.30888984 0.69416674
0.10011295 0.38732069 0.81279278
0.85175677 0.53718742 0.94951782
0.10128188 0.54002988 0.82393432
0.85093287 0.46422816 0.56118776
0.84527878 0.22889668 0.94253352
0.10039952 0.46566392 0.69116538
0.09539784 0.22996832 0.81503506
0.34891109 0.30756734 0.06291647
0.34969214 0.38470512 0.44367971
0.59898470 0.30769958 0.19249340
0.59993357 0.38380802 0.31780380
0.35149801 0.53875097 0.43327248
0.60613825 0.54071994 0.31183687
0.35243755 0.45859601 0.06790142
0.34507083 0.22935847 0.44195355
0.60117467 0.46048013 0.19780813
0.59520885 0.22921857 0.31402224
0.34859435 0.30763128 0.56476079
0.35047360 0.38427573 0.93940995
0.59888904 0.30829174 0.69332057
0.59981930 0.38632269 0.81218590
0.35164128 0.53684940 0.95161543
0.59958779 0.54032119 0.82179619
0.35067604 0.46310458 0.56180921
0.34535170 0.22891080 0.94268015
0.60083747 0.46457440 0.69104996
0.59525617 0.22965198 0.81489031
0.60177092 0.66022777 0.74378991
0.33782297 0.59178252 0.52645659
0.11270134 0.58969351 0.21003355
0.33425440 0.17793886 0.54073900
0.08403167 0.17721157 0.21598282
0.36269774 0.58938845 0.04667021
0.11594251 0.59947262 0.77136965
0.33422520 0.17737844 0.04107457
0.08442915 0.17929083 0.71424636
0.86190703 0.59314014 0.53266889
0.61644660 0.59051435 0.20889055
0.83408497 0.17834750 0.54114119
0.58440462 0.17756480 0.21588579
0.86205390 0.58996149 0.04408031
0.59323006 0.59658744 0.74201427
0.83431053 0.17737535 0.04095820
0.58419064 0.17881992 0.71454617
0.01256528 0.59392392 0.14998974
0.93329184 0.17506824 0.60133460
0.18301756 0.17367744 0.15583627
0.26255760 0.59380500 0.10668764
0.06934203 0.62858888 0.71185133
0.93324444 0.17383777 0.10117571
0.18386290 0.17560364 0.65435766
0.94915482 0.62139169 0.52986961
0.51417832 0.59468491 0.15043255
0.43328619 0.17461127 0.60102352
0.68336305 0.17399481 0.15571057
0.76297455 0.59385121 0.10520897
0.43325546 0.17388202 0.10120516
0.68351546 0.17537019 0.65447433
0.44458958 0.74711862 0.64707478
0.46013993 0.68700104 0.63541500
0.79643967 0.67778623 0.72113566
0.31770649 0.68122176 0.38686849
0.54724680 0.68061485 0.87638072
0.14220458 0.66571072 0.56928188
0.43347861 0.78711103 0.66239649
0.56134198 0.71094754 0.49633255
position of ions in cartesian coordinates (Angst):
6.50534866 7.78924452 0.68054785
6.50962728 9.75734884 4.81588338
0.75716493 7.78410887 2.08689128
0.75940309 9.70966923 3.44375167
6.57615992 13.72260410 4.73576395
0.78920137 13.61125544 3.31908221
6.49515681 11.61990698 0.71773233
6.47742969 5.81641509 4.79084335
0.76033408 11.61128569 2.08338987
0.72894365 5.79767092 3.40227596
2.59847123 16.61494580 5.66865079
6.50846884 7.80023128 6.12161759
6.50829857 9.73011203 10.17539450
0.75918738 7.82300587 7.52286544
0.76717555 9.80936126 8.80844668
6.52709730 13.60491604 10.29017149
0.77613317 13.67690475 8.92919045
6.52078368 11.75713523 6.08173766
6.47745582 5.79708310 10.21448081
0.76937156 11.79349757 7.49033893
0.73104319 5.82422367 8.83274685
2.67374057 7.78951197 0.68184214
2.67972584 9.74311881 4.80827237
4.59007965 7.79286110 2.08610102
4.59735094 9.72039868 3.44412241
2.69356440 13.64451482 4.69548652
4.64489802 13.69438134 3.37945724
2.70076419 11.61449427 0.73586534
2.64431228 5.80877848 4.78956553
4.60686161 11.66221187 2.14369813
4.56114494 5.80523535 3.40314066
2.67131336 7.79113132 6.12045952
2.68571424 9.73224399 10.18062987
4.58934660 7.80785827 7.51369528
4.59647528 9.78408571 8.80186977
2.69466229 13.59635527 10.31290383
4.59470119 13.68428252 8.90601898
2.68726556 11.72867921 6.08847248
2.64646461 5.79744070 10.21606988
4.60427762 11.76590417 7.48908809
4.56150756 5.81621198 8.83117816
4.61143074 16.72106055 8.06064464
2.58877120 14.98760246 5.70534694
0.86364164 14.93469577 2.27618819
2.56142489 4.50651516 5.86012914
0.64394309 4.48809566 2.34066198
2.77938905 14.92696976 0.50577720
0.88847905 15.18236347 8.35953345
2.56120113 4.49232185 0.44513579
0.64698902 4.54075542 7.74047351
6.60487976 15.02198581 5.77267125
4.72389194 14.95548453 2.26380120
6.39167653 4.51686445 5.86448777
4.47835104 4.49704164 2.33961044
6.60600524 14.94148269 0.47770978
4.54598127 15.10929282 8.04140157
6.39340502 4.49224359 0.44387466
4.47671129 4.52882906 7.74372263
0.09628900 15.04183598 1.62547781
7.15190870 4.43381326 6.51681941
1.40248186 4.39858958 1.68883818
2.01200514 15.03882419 1.15620169
0.53137491 15.91976769 7.71451794
7.15154547 4.40265013 1.09646747
1.40895979 4.44737291 7.09144409
7.27346830 15.73749022 5.74233473
3.94019988 15.06110897 1.63027666
3.32031540 4.42223995 6.51344815
5.23667939 4.40662736 1.68747593
5.84675027 15.03999451 1.14017696
3.32007992 4.40377081 1.09678663
5.23784732 4.44146051 7.09270848
3.40693441 18.92167559 7.01251763
3.52609830 17.39912574 6.88615756
6.10319684 17.16574962 7.81513464
2.43461660 17.25275854 4.19259441
4.19360695 17.23738781 9.49756572
1.08972792 16.85992284 6.16945575
3.32178994 19.93453137 7.17856299
4.30161973 18.00559959 5.37888489
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 38281
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 38132
k-point 3 : 0.0000 0.0000 0.5000 plane waves: 38176
k-point 4 : 0.5000 0.0000 0.5000 plane waves: 38184
maximum and minimum number of plane-waves per node : 38281 38132
maximum number of plane-waves: 38281
maximum index in each direction:
IXMAX= 12 IYMAX= 41 IZMAX= 17
IXMIN= -12 IYMIN= -41 IZMIN= -18
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 50 to avoid them
WARNING: aliasing errors must be expected set NGY to 168 to avoid them
WARNING: aliasing errors must be expected set NGZ to 72 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 810228. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9213. kBytes
fftplans : 75476. kBytes
grid : 187729. kBytes
one-center: 245. kBytes
wavefun : 507565. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 25 NGY = 83 NGZ = 35
(NGX = 80 NGY =252 NGZ =108)
gives a total of 72625 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 326.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2361
Maximum index for augmentation-charges 4211 (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) : 0.2102517E+04 (-0.1160046E+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 = 23395.88388466
-Hartree energ DENC = -37576.22864792
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.11832208
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01368043
eigenvalues EBANDS = -527.35805486
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2102.51653728 eV
energy without entropy = 2102.50285685 energy(sigma->0) = 2102.51197714
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2152
total energy-change (2. order) :-0.2239710E+04 (-0.2150413E+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 = 23395.88388466
-Hartree energ DENC = -37576.22864792
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.11832208
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00441891
eigenvalues EBANDS = -2767.05887989
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -137.19354927 eV
energy without entropy = -137.19796818 energy(sigma->0) = -137.19502224
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.3253804E+03 (-0.3203180E+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 = 23395.88388466
-Hartree energ DENC = -37576.22864792
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.11832208
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02923277
eigenvalues EBANDS = -3092.40560869
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -462.57392975 eV
energy without entropy = -462.54469698 energy(sigma->0) = -462.56418550
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.1299111E+02 (-0.1294647E+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 = 23395.88388466
-Hartree energ DENC = -37576.22864792
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.11832208
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02895124
eigenvalues EBANDS = -3105.39699976
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.56503930 eV
energy without entropy = -475.53608806 energy(sigma->0) = -475.55538888
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.4453499E+00 (-0.4450997E+00)
number of electron 325.9999690 magnetization
augmentation part 12.2472035 magnetization
Broyden mixing:
rms(total) = 0.43028E+01 rms(broyden)= 0.42995E+01
rms(prec ) = 0.44998E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23395.88388466
-Hartree energ DENC = -37576.22864792
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.11832208
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02906621
eigenvalues EBANDS = -3105.84223470
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -476.01038920 eV
energy without entropy = -475.98132300 energy(sigma->0) = -476.00070047
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) : 0.2767535E+02 (-0.1497143E+02)
number of electron 325.9999730 magnetization
augmentation part 8.9608430 magnetization
Broyden mixing:
rms(total) = 0.30201E+01 rms(broyden)= 0.30176E+01
rms(prec ) = 0.31661E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7784
0.7784
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23395.88388466
-Hartree energ DENC = -37981.25551716
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.70485396
PAW double counting = 19927.56158601 -19258.81122397
entropy T*S EENTRO = -0.05889245
eigenvalues EBANDS = -2693.24160363
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -448.33503837 eV
energy without entropy = -448.27614591 energy(sigma->0) = -448.31540755
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) : 0.1082321E+01 (-0.9263689E+01)
number of electron 325.9999729 magnetization
augmentation part 9.3532747 magnetization
Broyden mixing:
rms(total) = 0.16910E+01 rms(broyden)= 0.16888E+01
rms(prec ) = 0.18056E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8976
1.2296 0.5656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23395.88388466
-Hartree energ DENC = -38005.66154548
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.35747370
PAW double counting = 25621.49174438 -24951.94000159
entropy T*S EENTRO = -0.02358555
eigenvalues EBANDS = -2670.24256158
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.25271726 eV
energy without entropy = -447.22913171 energy(sigma->0) = -447.24485541
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2248
total energy-change (2. order) : 0.1726242E+01 (-0.1023312E+01)
number of electron 325.9999744 magnetization
augmentation part 9.0339778 magnetization
Broyden mixing:
rms(total) = 0.98782E+00 rms(broyden)= 0.98369E+00
rms(prec ) = 0.10297E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9880
1.4275 1.0613 0.4751
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23395.88388466
-Hartree energ DENC = -38043.54233444
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.37638187
PAW double counting = 30442.71564706 -29773.53405159
entropy T*S EENTRO = 0.00375530
eigenvalues EBANDS = -2634.31163271
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.52647566 eV
energy without entropy = -445.53023096 energy(sigma->0) = -445.52772742
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) : 0.6822987E+00 (-0.6160544E+00)
number of electron 325.9999754 magnetization
augmentation part 8.9721168 magnetization
Broyden mixing:
rms(total) = 0.74613E+00 rms(broyden)= 0.74477E+00
rms(prec ) = 0.78611E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9608
1.5939 0.5785 0.8988 0.7722
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23395.88388466
-Hartree energ DENC = -38059.81187244
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.47376072
PAW double counting = 33240.29701210 -32571.23184720
entropy T*S EENTRO = 0.00389990
eigenvalues EBANDS = -2619.34088889
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.84417694 eV
energy without entropy = -444.84807684 energy(sigma->0) = -444.84547691
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) : 0.5323680E+00 (-0.2075232E+00)
number of electron 325.9999740 magnetization
augmentation part 9.2122858 magnetization
Broyden mixing:
rms(total) = 0.27401E+00 rms(broyden)= 0.27128E+00
rms(prec ) = 0.29082E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0710
2.1204 1.0864 1.0864 0.5309 0.5309
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23395.88388466
-Hartree energ DENC = -38067.87412257
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.28994196
PAW double counting = 33970.74643198 -33301.27492632
entropy T*S EENTRO = -0.02646441
eigenvalues EBANDS = -2611.93842849
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.31180898 eV
energy without entropy = -444.28534457 energy(sigma->0) = -444.30298751
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.1413070E+00 (-0.1922735E+00)
number of electron 325.9999733 magnetization
augmentation part 9.3759784 magnetization
Broyden mixing:
rms(total) = 0.53930E+00 rms(broyden)= 0.53631E+00
rms(prec ) = 0.60293E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0205
2.2382 0.9232 0.9232 0.8557 0.7067 0.4760
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23395.88388466
-Hartree energ DENC = -38084.41814267
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.91815752
PAW double counting = 34887.64224947 -34218.17097955
entropy T*S EENTRO = -0.04926851
eigenvalues EBANDS = -2597.14089115
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.45311601 eV
energy without entropy = -444.40384751 energy(sigma->0) = -444.43669318
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) : 0.2971874E-01 (-0.4068734E+00)
number of electron 325.9999747 magnetization
augmentation part 9.0704905 magnetization
Broyden mixing:
rms(total) = 0.33064E+00 rms(broyden)= 0.32454E+00
rms(prec ) = 0.36431E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0226
2.3508 1.4533 0.8940 0.8940 0.5868 0.5868 0.3925
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23395.88388466
-Hartree energ DENC = -38085.22953481
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.34802569
PAW double counting = 35157.95657750 -34488.61965195
entropy T*S EENTRO = 0.02112992
eigenvalues EBANDS = -2596.66570249
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42339727 eV
energy without entropy = -444.44452719 energy(sigma->0) = -444.43044058
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) : 0.1008705E+00 (-0.1075271E-01)
number of electron 325.9999744 magnetization
augmentation part 9.1084346 magnetization
Broyden mixing:
rms(total) = 0.16775E+00 rms(broyden)= 0.16774E+00
rms(prec ) = 0.18774E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0892
2.3013 2.3013 0.9331 0.9331 0.6716 0.5709 0.5709 0.4316
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23395.88388466
-Hartree energ DENC = -38088.61046497
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.57588280
PAW double counting = 35130.75869765 -34461.31843246
entropy T*S EENTRO = -0.02299182
eigenvalues EBANDS = -2593.47097690
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.32252682 eV
energy without entropy = -444.29953499 energy(sigma->0) = -444.31486288
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) : 0.1256179E-01 (-0.3421933E-02)
number of electron 325.9999744 magnetization
augmentation part 9.1361083 magnetization
Broyden mixing:
rms(total) = 0.10909E+00 rms(broyden)= 0.10903E+00
rms(prec ) = 0.12247E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1006
2.4530 2.4530 0.9145 0.9145 0.8341 0.7432 0.5840 0.5840 0.4247
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23395.88388466
-Hartree energ DENC = -38088.43816951
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.59022225
PAW double counting = 34948.49216559 -34278.97647861
entropy T*S EENTRO = -0.02492784
eigenvalues EBANDS = -2593.71853577
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.30996503 eV
energy without entropy = -444.28503719 energy(sigma->0) = -444.30165575
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2224
total energy-change (2. order) : 0.6785043E-02 (-0.5400845E-02)
number of electron 325.9999742 magnetization
augmentation part 9.1684353 magnetization
Broyden mixing:
rms(total) = 0.24976E-01 rms(broyden)= 0.23608E-01
rms(prec ) = 0.27400E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1410
2.6332 2.3908 1.1472 1.1472 0.9154 0.9154 0.6890 0.5724 0.5724 0.4269
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23395.88388466
-Hartree energ DENC = -38088.81393304
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.63357563
PAW double counting = 34854.81731879 -34185.27248119
entropy T*S EENTRO = -0.02449684
eigenvalues EBANDS = -2593.40892219
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.30317998 eV
energy without entropy = -444.27868315 energy(sigma->0) = -444.29501437
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.7355207E-02 (-0.1180356E-02)
number of electron 325.9999743 magnetization
augmentation part 9.1582308 magnetization
Broyden mixing:
rms(total) = 0.52412E-01 rms(broyden)= 0.52376E-01
rms(prec ) = 0.59461E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1326
2.6815 2.4680 1.0215 1.0215 1.0544 1.0544 0.8811 0.5893 0.5893 0.4254
0.6724
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23395.88388466
-Hartree energ DENC = -38088.63982087
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.68542778
PAW double counting = 34847.34494822 -34177.80180430
entropy T*S EENTRO = -0.02456959
eigenvalues EBANDS = -2593.64047529
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.31053519 eV
energy without entropy = -444.28596560 energy(sigma->0) = -444.30234533
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) : 0.1245334E-02 (-0.1541229E-02)
number of electron 325.9999742 magnetization
augmentation part 9.1763930 magnetization
Broyden mixing:
rms(total) = 0.90584E-02 rms(broyden)= 0.77326E-02
rms(prec ) = 0.10154E-01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1552
2.9486 2.4495 1.4481 1.0312 1.0312 0.9758 0.8421 0.8421 0.5880 0.5880
0.6919 0.4257
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23395.88388466
-Hartree energ DENC = -38088.60165606
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.67842084
PAW double counting = 34826.39357613 -34156.84586017
entropy T*S EENTRO = -0.02681678
eigenvalues EBANDS = -2593.67271268
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.30928986 eV
energy without entropy = -444.28247308 energy(sigma->0) = -444.30035093
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.2758530E-02 (-0.1446279E-03)
number of electron 325.9999742 magnetization
augmentation part 9.1797308 magnetization
Broyden mixing:
rms(total) = 0.99033E-02 rms(broyden)= 0.98287E-02
rms(prec ) = 0.11743E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1661
2.7757 2.2207 1.6028 1.1903 1.1903 1.0170 1.0170 0.9450 0.9450 0.5876
0.5876 0.4256 0.6548
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23395.88388466
-Hartree energ DENC = -38088.24199928
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.68380982
PAW double counting = 34814.88771927 -34145.34097987
entropy T*S EENTRO = -0.02748142
eigenvalues EBANDS = -2594.03887578
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.31204839 eV
energy without entropy = -444.28456697 energy(sigma->0) = -444.30288791
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) :-0.1119929E-02 (-0.3417057E-04)
number of electron 325.9999742 magnetization
augmentation part 9.1781933 magnetization
Broyden mixing:
rms(total) = 0.53859E-02 rms(broyden)= 0.53831E-02
rms(prec ) = 0.69355E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2153
2.9746 2.3923 2.3923 1.3537 1.3537 0.9486 0.9486 0.4256 0.5896 0.5896
0.8006 0.8006 0.7869 0.6571
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23395.88388466
-Hartree energ DENC = -38088.06862913
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.68929813
PAW double counting = 34828.48058077 -34158.93972896
entropy T*S EENTRO = -0.02688264
eigenvalues EBANDS = -2594.21356536
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.31316832 eV
energy without entropy = -444.28628568 energy(sigma->0) = -444.30420744
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.2348328E-02 (-0.5706282E-04)
number of electron 325.9999742 magnetization
augmentation part 9.1746181 magnetization
Broyden mixing:
rms(total) = 0.64435E-02 rms(broyden)= 0.63855E-02
rms(prec ) = 0.72545E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2536
3.6579 2.4530 2.4530 1.2108 1.2108 0.9980 0.9980 0.9973 0.9470 0.9470
0.5881 0.5881 0.4256 0.6945 0.6353
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23395.88388466
-Hartree energ DENC = -38087.66916198
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.70067771
PAW double counting = 34834.04021171 -34164.50554775
entropy T*S EENTRO = -0.02641256
eigenvalues EBANDS = -2594.62104265
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.31551664 eV
energy without entropy = -444.28910409 energy(sigma->0) = -444.30671246
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.7935186E-03 (-0.3597242E-04)
number of electron 325.9999742 magnetization
augmentation part 9.1778286 magnetization
Broyden mixing:
rms(total) = 0.50137E-02 rms(broyden)= 0.49573E-02
rms(prec ) = 0.57814E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2651
3.6357 2.5548 2.0222 2.0222 1.2510 1.2510 0.9571 0.9571 0.9494 0.8450
0.8450 0.5880 0.5880 0.4256 0.6295 0.7202
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23395.88388466
-Hartree energ DENC = -38087.45518336
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.69805525
PAW double counting = 34829.69461417 -34160.15839647
entropy T*S EENTRO = -0.02707613
eigenvalues EBANDS = -2594.83408250
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.31631016 eV
energy without entropy = -444.28923404 energy(sigma->0) = -444.30728479
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) :-0.5703969E-03 (-0.1220261E-04)
number of electron 325.9999742 magnetization
augmentation part 9.1779199 magnetization
Broyden mixing:
rms(total) = 0.38523E-02 rms(broyden)= 0.38518E-02
rms(prec ) = 0.44214E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3589
4.9423 2.6176 2.6176 1.8200 1.3605 1.1215 1.1215 0.9980 0.9980 0.8913
0.8913 0.5879 0.5879 0.4256 0.7511 0.7511 0.6187
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23395.88388466
-Hartree energ DENC = -38087.13477394
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.69310771
PAW double counting = 34829.52725617 -34159.98856506
entropy T*S EENTRO = -0.02684363
eigenvalues EBANDS = -2595.15282067
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.31688056 eV
energy without entropy = -444.29003693 energy(sigma->0) = -444.30793268
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1544
total energy-change (2. order) :-0.4521889E-03 (-0.8374958E-05)
number of electron 325.9999742 magnetization
augmentation part 9.1767807 magnetization
Broyden mixing:
rms(total) = 0.13054E-02 rms(broyden)= 0.12723E-02
rms(prec ) = 0.13925E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4405
6.0258 2.7142 2.5267 1.8609 1.8609 1.1982 1.1982 1.0248 1.0248 0.4256
0.5879 0.5879 0.8336 0.8336 0.9048 0.9048 0.7808 0.6353
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23395.88388466
-Hartree energ DENC = -38086.86601339
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.69430294
PAW double counting = 34833.97084567 -34164.43377200
entropy T*S EENTRO = -0.02663210
eigenvalues EBANDS = -2595.42182273
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.31733275 eV
energy without entropy = -444.29070065 energy(sigma->0) = -444.30845538
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) :-0.1313953E-03 (-0.7225145E-05)
number of electron 325.9999742 magnetization
augmentation part 9.1757338 magnetization
Broyden mixing:
rms(total) = 0.22765E-02 rms(broyden)= 0.22595E-02
rms(prec ) = 0.25117E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4313
6.4496 2.8999 2.4581 2.0151 1.4373 1.3323 1.3323 1.0053 1.0053 0.8578
0.8578 0.8949 0.8949 0.4256 0.5879 0.5879 0.7730 0.7497 0.6304
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23395.88388466
-Hartree energ DENC = -38086.72862036
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.69443792
PAW double counting = 34834.00510261 -34164.46864987
entropy T*S EENTRO = -0.02653436
eigenvalues EBANDS = -2595.55895894
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.31746414 eV
energy without entropy = -444.29092978 energy(sigma->0) = -444.30861936
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1144
total energy-change (2. order) :-0.2475087E-04 (-0.1824918E-05)
number of electron 325.9999742 magnetization
augmentation part 9.1765068 magnetization
Broyden mixing:
rms(total) = 0.47096E-03 rms(broyden)= 0.45343E-03
rms(prec ) = 0.50365E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4647
6.8644 2.8621 2.4646 2.0584 2.0584 1.1056 1.1056 1.1594 1.1594 0.9760
0.9760 0.4256 0.5879 0.5879 0.8577 0.8577 0.9070 0.9070 0.7408 0.6325
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23395.88388466
-Hartree energ DENC = -38086.66810778
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.69248157
PAW double counting = 34833.25427654 -34163.71690809
entropy T*S EENTRO = -0.02661004
eigenvalues EBANDS = -2595.61837997
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.31748889 eV
energy without entropy = -444.29087885 energy(sigma->0) = -444.30861888
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1016
total energy-change (2. order) :-0.2240948E-04 (-0.8710831E-06)
number of electron 325.9999742 magnetization
augmentation part 9.1764386 magnetization
Broyden mixing:
rms(total) = 0.53181E-03 rms(broyden)= 0.53099E-03
rms(prec ) = 0.60487E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4764
7.1898 2.9740 2.5952 2.1248 2.1248 1.2360 1.2360 1.0511 1.0511 0.4256
0.5879 0.5879 0.9908 0.9908 0.8665 0.8665 0.9291 0.9291 0.8778 0.6316
0.7372
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23395.88388466
-Hartree energ DENC = -38086.61842260
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.69236586
PAW double counting = 34832.84493267 -34163.30742931
entropy T*S EENTRO = -0.02657886
eigenvalues EBANDS = -2595.66813794
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.31751130 eV
energy without entropy = -444.29093244 energy(sigma->0) = -444.30865168
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 944
total energy-change (2. order) :-0.1690708E-04 (-0.3301452E-06)
number of electron 325.9999742 magnetization
augmentation part 9.1766241 magnetization
Broyden mixing:
rms(total) = 0.39949E-03 rms(broyden)= 0.39375E-03
rms(prec ) = 0.44401E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5033
7.5069 2.9118 2.9118 2.3338 1.7380 1.7380 1.0494 1.0494 1.2139 1.2139
1.0033 1.0033 0.4256 0.5879 0.5879 0.8784 0.8784 0.8908 0.8908 0.8930
0.7339 0.6315
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23395.88388466
-Hartree energ DENC = -38086.58658700
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.69244605
PAW double counting = 34832.98410783 -34163.44657386
entropy T*S EENTRO = -0.02663727
eigenvalues EBANDS = -2595.70004283
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.31752821 eV
energy without entropy = -444.29089094 energy(sigma->0) = -444.30864912
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1008
total energy-change (2. order) :-0.1684962E-04 (-0.1778881E-06)
number of electron 325.9999742 magnetization
augmentation part 9.1765690 magnetization
Broyden mixing:
rms(total) = 0.27741E-03 rms(broyden)= 0.27734E-03
rms(prec ) = 0.30480E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5116
7.7630 3.3416 2.6854 2.5133 1.8566 1.8566 1.0644 1.0644 1.0604 1.0604
1.1236 1.1236 0.4256 0.5879 0.5879 0.8675 0.8675 0.9070 0.9070 0.8834
0.8381 0.6317 0.7489
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23395.88388466
-Hartree energ DENC = -38086.53762263
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.69218343
PAW double counting = 34832.75729980 -34163.21965962
entropy T*S EENTRO = -0.02662933
eigenvalues EBANDS = -2595.74887558
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.31754506 eV
energy without entropy = -444.29091573 energy(sigma->0) = -444.30866862
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.6865033E-05 (-0.6891973E-07)
number of electron 325.9999742 magnetization
augmentation part 9.1765690 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23395.88388466
-Hartree energ DENC = -38086.50741326
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.69185221
PAW double counting = 34832.67915792 -34163.14158389
entropy T*S EENTRO = -0.02662182
eigenvalues EBANDS = -2595.77870195
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.31755193 eV
energy without entropy = -444.29093011 energy(sigma->0) = -444.30867799
--------------------------------------------------------------------------------------------------------
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 -89.6531 2 -89.6927 3 -89.6513 4 -89.6722 5 -89.8846
6 -89.8434 7 -89.5251 8 -89.9959 9 -89.5429 10 -89.9891
11 -90.9999 12 -89.6236 13 -89.6812 14 -89.6409 15 -89.7446
16 -89.7715 17 -89.7963 18 -89.6654 19 -89.9822 20 -89.6708
21 -89.9928 22 -89.6500 23 -89.7098 24 -89.6535 25 -89.6555
26 -90.0419 27 -89.9102 28 -89.5139 29 -90.0000 30 -89.5530
31 -89.9923 32 -89.6289 33 -89.6815 34 -89.6354 35 -89.7313
36 -89.7689 37 -90.0396 38 -89.7106 39 -89.9815 40 -89.7237
41 -89.9955 42 -90.8738 43 -76.8348 44 -76.6545 45 -76.7890
46 -76.7890 47 -76.5538 48 -76.2837 49 -76.7886 50 -76.7896
51 -76.4630 52 -76.6855 53 -76.7828 54 -76.7888 55 -76.5808
56 -76.8020 57 -76.7901 58 -76.7856 59 -39.8261 60 -40.0954
61 -40.1253 62 -39.7327 63 -39.7830 64 -40.1221 65 -40.0971
66 -40.3970 67 -39.7983 68 -40.1057 69 -40.1223 70 -39.7545
71 -40.1238 72 -40.0926 73 -37.5192 74 -69.9201 75 -81.1943
76 -80.5091 77 -80.9772 78 -81.2973 79 -77.7922 80 -79.9914
E-fermi : -0.5968 XC(G=0): -5.5269 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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3 -25.0340 2.00000
4 -24.6007 2.00000
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136 -3.0209 2.00000
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144 -2.1706 2.00000
145 -2.1579 2.00000
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160 -1.2593 2.00003
161 -1.0656 2.00452
162 -0.7828 2.03246
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164 -0.4777 0.16390
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166 0.7970 -0.00000
167 0.8041 -0.00000
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174 1.1580 -0.00000
175 1.2101 -0.00000
176 1.3617 -0.00000
177 1.3912 -0.00000
178 1.5454 -0.00000
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182 1.8544 -0.00000
183 2.2259 -0.00000
184 2.2364 -0.00000
185 2.3113 -0.00000
186 2.3577 -0.00000
187 2.3960 -0.00000
188 2.4437 -0.00000
189 2.5645 -0.00000
190 2.5910 -0.00000
191 2.6285 -0.00000
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197 2.9817 -0.00000
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199 3.1509 -0.00000
200 3.2880 -0.00000
201 3.3227 -0.00000
202 3.3437 -0.00000
203 3.3602 -0.00000
204 3.3903 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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2 -25.6079 2.00000
3 -25.0337 2.00000
4 -24.5998 2.00000
5 -23.2393 2.00000
6 -21.8529 2.00000
7 -21.3691 2.00000
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10 -21.3344 2.00000
11 -21.2766 2.00000
12 -21.2497 2.00000
13 -20.9032 2.00000
14 -20.8068 2.00000
15 -20.7149 2.00000
16 -20.6766 2.00000
17 -20.6744 2.00000
18 -20.6374 2.00000
19 -20.6343 2.00000
20 -20.4228 2.00000
21 -20.4090 2.00000
22 -20.2566 2.00000
23 -16.2648 2.00000
24 -11.6701 2.00000
25 -11.6572 2.00000
26 -11.0772 2.00000
27 -11.0485 2.00000
28 -10.9275 2.00000
29 -10.7838 2.00000
30 -10.6618 2.00000
31 -10.6572 2.00000
32 -10.6447 2.00000
33 -10.5120 2.00000
34 -10.4313 2.00000
35 -10.4028 2.00000
36 -10.2394 2.00000
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38 -10.1257 2.00000
39 -10.1120 2.00000
40 -9.7768 2.00000
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48 -9.2070 2.00000
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50 -8.8336 2.00000
51 -8.5501 2.00000
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148 -2.1578 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 29404.02080-34965.86044 28957.65795 185.81096 -75.76019 14.16541
Hartree 33841.37456-28662.70613 32907.72654 103.46567 -42.78452 30.12590
E(xc) -1328.28744 -1329.31781 -1327.21997 0.30437 -0.13253 -0.11955
Local -67512.82804 59364.63689-66086.23145 -285.45487 107.23936 -55.54817
n-local 896.22058 908.97804 910.77982 0.71263 -1.98850 1.37532
augment -22.67318 -20.48841 -25.01961 -0.41336 1.35612 1.73298
Kinetic 4579.11750 4539.00354 4496.33643 -4.33173 14.36187 6.12773
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 1.5014217 -21.1976729 -21.4136406 0.0936708 2.2916013 -2.1403831
in kB 1.1437188 -16.1474798 -16.3119948 0.0713544 1.7456438 -1.6304522
external PRESSURE = -10.4385853 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
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
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-.412E+02 0.109E+03 0.302E+02 0.465E+02 -.110E+03 -.349E+02 -.528E+01 0.882E+00 0.464E+01 -.220E-04 0.258E-03 0.242E-04
-.323E+02 -.118E+03 0.220E+02 0.376E+02 0.124E+03 -.223E+02 -.536E+01 -.603E+01 0.664E-01 0.893E-04 -.168E-03 0.141E-04
0.373E+02 -.833E+02 0.282E+02 -.424E+02 0.842E+02 -.325E+02 0.514E+01 -.945E+00 0.429E+01 -.732E-04 -.228E-03 -.929E-04
-.413E+02 0.110E+03 -.311E+02 0.466E+02 -.111E+03 0.358E+02 -.528E+01 0.823E+00 -.469E+01 -.459E-05 0.254E-03 -.217E-04
-.416E+02 0.110E+03 0.311E+02 0.469E+02 -.111E+03 -.358E+02 -.530E+01 0.869E+00 0.470E+01 -.379E-04 0.125E-03 0.178E-04
0.337E+02 -.840E+02 -.330E+02 -.387E+02 0.849E+02 0.374E+02 0.496E+01 -.900E+00 -.444E+01 0.143E-03 -.264E-03 -.172E-03
-.417E+02 0.110E+03 -.310E+02 0.470E+02 -.111E+03 0.357E+02 -.530E+01 0.856E+00 -.470E+01 0.120E-05 0.124E-03 0.288E-04
-.412E+02 0.109E+03 0.304E+02 0.465E+02 -.110E+03 -.351E+02 -.527E+01 0.840E+00 0.466E+01 0.491E-05 0.257E-03 -.202E-05
0.460E+01 -.713E+02 -.445E+01 -.458E+01 0.682E+02 0.402E+01 -.427E+00 0.509E+01 0.914E+00 -.136E-03 0.356E-03 0.177E-03
0.384E+02 -.503E+03 -.931E+02 -.467E+02 0.515E+03 0.999E+02 0.856E+01 -.122E+02 -.699E+01 -.107E-02 -.107E-02 0.124E-02
-.223E+03 -.783E+03 -.737E+02 0.269E+03 0.799E+03 0.661E+02 -.452E+02 -.153E+02 0.743E+01 0.637E-03 -.148E-02 0.426E-03
0.713E+02 -.777E+03 0.370E+03 -.755E+02 0.797E+03 -.412E+03 0.412E+01 -.216E+02 0.419E+02 -.738E-03 -.164E-02 -.408E-03
0.536E+02 -.794E+03 -.336E+03 -.669E+02 0.811E+03 0.381E+03 0.131E+02 -.170E+02 -.447E+02 0.158E-03 -.140E-02 0.639E-03
0.213E+03 -.746E+03 -.628E+01 -.251E+03 0.758E+03 0.176E+02 0.361E+02 -.119E+02 -.108E+02 -.727E-03 -.135E-02 -.227E-03
0.411E+02 -.857E+03 -.717E+02 -.446E+02 0.898E+03 0.780E+02 0.359E+01 -.425E+02 -.644E+01 -.283E-03 0.613E-03 0.311E-03
-.221E+03 -.840E+03 0.268E+03 0.232E+03 0.852E+03 -.281E+03 -.100E+02 -.126E+02 0.128E+02 0.613E-03 -.170E-03 -.200E-02
-----------------------------------------------------------------------------------------------
-.104E+03 0.416E+02 0.399E+02 0.853E-13 0.682E-12 0.000E+00 0.104E+03 -.416E+02 -.398E+02 -.189E-02 -.211E-01 -.438E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50535 7.78924 0.68055 0.002948 0.002013 0.014027
6.50963 9.75735 4.81588 0.002836 -0.008078 0.009957
0.75716 7.78411 2.08689 0.002510 -0.003571 -0.012321
0.75940 9.70967 3.44375 -0.008667 0.007263 -0.011449
6.57616 13.72260 4.73576 0.027418 0.123646 0.093617
0.78920 13.61126 3.31908 -0.021300 0.055497 -0.060815
6.49516 11.61991 0.71773 -0.027041 0.031333 0.026626
6.47743 5.81642 4.79084 0.001072 0.005140 -0.009406
0.76033 11.61129 2.08339 0.008213 -0.005312 -0.028838
0.72894 5.79767 3.40228 0.000504 0.000808 0.009412
2.59847 16.61495 5.66865 -0.332983 1.010985 -0.866885
6.50847 7.80023 6.12162 0.003779 -0.001730 0.011095
6.50830 9.73011 10.17539 -0.000141 0.014160 0.017418
0.75919 7.82301 7.52287 0.001738 -0.003198 -0.005032
0.76718 9.80936 8.80845 -0.000929 -0.020748 -0.019984
6.52710 13.60492 10.29017 -0.126391 0.006931 -0.024237
0.77613 13.67690 8.92919 -0.098853 0.047557 0.227796
6.52078 11.75714 6.08174 0.002227 -0.029442 0.033656
6.47746 5.79708 10.21448 0.005193 0.002802 -0.009573
0.76937 11.79350 7.49034 -0.025117 -0.161580 -0.080026
0.73104 5.82422 8.83275 0.004577 0.007121 0.002116
2.67374 7.78951 0.68184 0.004583 -0.000859 0.012205
2.67973 9.74312 4.80827 -0.004784 0.003465 -0.006908
4.59008 7.79286 2.08610 0.001742 0.006700 -0.008439
4.59735 9.72040 3.44412 0.005275 0.011600 0.006252
2.69356 13.64451 4.69549 0.004419 0.334637 0.130341
4.64490 13.69438 3.37946 0.060964 -0.079917 -0.169453
2.70076 11.61449 0.73587 0.027246 0.038145 0.024496
2.64431 5.80878 4.78957 0.005248 0.004375 -0.016653
4.60686 11.66221 2.14370 -0.007030 -0.077577 -0.038368
4.56114 5.80524 3.40314 0.004019 0.004175 0.012230
2.67131 7.79113 6.12046 0.001652 0.008140 0.016759
2.68571 9.73224 10.18063 -0.003920 0.011747 0.020873
4.58935 7.80786 7.51370 0.004784 -0.000764 -0.011138
4.59648 9.78409 8.80187 -0.005313 0.003712 0.001816
2.69466 13.59636 10.31290 -0.001904 0.025623 -0.042469
4.59470 13.68428 8.90602 -0.018380 0.118145 0.129539
2.68727 11.72868 6.08847 0.006090 -0.007046 0.088525
2.64646 5.79744 10.21607 0.001622 0.001394 -0.008558
4.60428 11.76590 7.48909 0.009929 0.028822 -0.026617
4.56151 5.81621 8.83118 0.003220 0.000078 0.010049
4.61143 16.72106 8.06064 -0.157563 0.025536 -0.195954
2.58877 14.98760 5.70535 0.778636 -0.286128 -0.605829
0.86364 14.93470 2.27619 -0.017624 -0.041866 0.091424
2.56142 4.50652 5.86013 0.002349 0.003794 0.000434
0.64394 4.48810 2.34066 -0.001116 -0.006205 -0.003074
2.77939 14.92697 0.50578 0.047902 -0.079066 -0.077448
0.88848 15.18236 8.35953 -0.400008 2.406889 -1.629595
2.56120 4.49232 0.44514 -0.002036 -0.010818 0.003041
0.64699 4.54076 7.74047 -0.002939 -0.008772 -0.004682
6.60488 15.02199 5.77267 -0.100467 -0.077488 -0.044735
4.72389 14.95548 2.26380 -0.096811 0.015725 0.239812
6.39168 4.51686 5.86449 0.000206 -0.003881 -0.000643
4.47835 4.49704 2.33961 -0.000154 -0.002319 -0.001694
6.60601 14.94148 0.47771 0.088737 -0.067681 -0.110452
4.54598 15.10929 8.04140 -0.059242 -0.611236 0.135568
6.39341 4.49224 0.44387 -0.001649 -0.007951 0.003331
4.47671 4.52883 7.74372 -0.000418 -0.009750 -0.004754
0.09629 15.04184 1.62548 -0.000583 -0.029797 -0.000014
7.15191 4.43381 6.51682 0.002704 0.005125 -0.001093
1.40248 4.39859 1.68884 0.002472 0.004253 0.000164
2.01201 15.03882 1.15620 -0.006944 -0.014431 -0.028636
0.53137 15.91977 7.71452 0.698540 -2.140290 1.580818
7.15155 4.40265 1.09647 0.001843 0.002565 -0.002933
1.40896 4.44737 7.09144 0.001839 0.003041 0.000638
7.27347 15.73749 5.74233 -0.063570 -0.075070 -0.224303
3.94020 15.06111 1.63028 -0.008688 -0.043681 0.001000
3.32032 4.42224 6.51345 0.004776 0.004690 -0.002203
5.23668 4.40663 1.68748 0.001501 0.004818 0.001208
5.84675 15.03999 1.14018 -0.032041 -0.009537 -0.007838
3.32008 4.40377 1.09679 0.000704 0.004583 -0.000226
5.23785 4.44146 7.09271 0.003311 0.001106 -0.000295
3.40693 18.92168 7.01252 -0.411281 1.986009 0.481738
3.52610 17.39913 6.88616 0.278848 -0.372558 -0.189097
6.10320 17.16575 7.81513 0.547018 0.287645 -0.157678
2.43462 17.25276 4.19259 -0.087182 -0.926546 0.256169
4.19361 17.23739 9.49757 -0.147946 0.149598 0.198942
1.08973 16.85992 6.16946 -1.303182 0.336924 0.568148
3.32179 19.93453 7.17856 0.138085 -1.448227 -0.185864
4.30162 18.00560 5.37888 0.780917 -0.485195 0.474972
-----------------------------------------------------------------------------------
total drift: 0.045433 0.019141 0.083897
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.3175519257 eV
energy without entropy= -444.2909301081 energy(sigma->0) = -444.30867799
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 11.4 %
volume of typ 2: 1.2 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.724 0.926 0.057 1.706
2 0.723 0.928 0.061 1.712
3 0.724 0.926 0.057 1.707
4 0.723 0.933 0.062 1.718
5 0.703 0.921 0.162 1.786
6 0.708 0.931 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 0.623 0.932 0.473 2.029
12 0.725 0.927 0.057 1.709
13 0.723 0.931 0.062 1.716
14 0.725 0.923 0.057 1.705
15 0.723 0.919 0.060 1.702
16 0.711 0.924 0.150 1.784
17 0.703 0.925 0.190 1.818
18 0.725 0.921 0.056 1.702
19 0.706 0.918 0.149 1.773
20 0.726 0.921 0.056 1.702
21 0.706 0.915 0.148 1.770
22 0.724 0.926 0.057 1.706
23 0.723 0.929 0.061 1.713
24 0.724 0.925 0.057 1.706
25 0.723 0.933 0.062 1.719
26 0.707 0.912 0.153 1.772
27 0.709 0.920 0.150 1.778
28 0.725 0.940 0.059 1.724
29 0.706 0.915 0.148 1.770
30 0.726 0.933 0.058 1.717
31 0.706 0.916 0.148 1.770
32 0.725 0.928 0.057 1.710
33 0.723 0.930 0.062 1.715
34 0.725 0.926 0.057 1.708
35 0.723 0.924 0.060 1.707
36 0.710 0.923 0.150 1.783
37 0.705 0.904 0.156 1.765
38 0.724 0.925 0.057 1.706
39 0.706 0.918 0.149 1.773
40 0.724 0.919 0.056 1.698
41 0.706 0.916 0.149 1.770
42 0.630 0.972 0.507 2.109
43 1.242 2.955 0.006 4.203
44 1.247 2.935 0.009 4.191
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.247 2.935 0.009 4.190
48 1.229 2.952 0.006 4.188
49 1.247 2.932 0.009 4.188
50 1.246 2.933 0.009 4.189
51 1.242 2.944 0.009 4.195
52 1.246 2.936 0.009 4.191
53 1.247 2.932 0.009 4.188
54 1.247 2.932 0.009 4.188
55 1.247 2.933 0.009 4.190
56 1.237 2.973 0.005 4.215
57 1.247 2.932 0.009 4.188
58 1.247 2.932 0.009 4.188
59 0.136 0.006 0.000 0.142
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.136 0.006 0.000 0.142
63 0.125 0.004 0.000 0.130
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 0.153
67 0.136 0.006 0.000 0.142
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.136 0.006 0.000 0.142
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.122 0.006 0.000 0.128
74 1.021 2.033 0.009 3.063
75 1.473 3.759 0.006 5.239
76 1.476 3.741 0.006 5.223
77 1.475 3.750 0.006 5.231
78 1.470 3.772 0.005 5.247
79 1.472 3.725 0.005 5.202
80 1.500 3.600 0.003 5.102
--------------------------------------------------
tot 61.79 110.35 5.02 177.15
total amount of memory used by VASP MPI-rank0 810228. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9213. kBytes
fftplans : 75476. kBytes
grid : 187729. kBytes
one-center: 245. kBytes
wavefun : 507565. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 818.704
User time (sec): 816.928
System time (sec): 1.776
Elapsed time (sec): 818.769
Maximum memory used (kb): 1582460.
Average memory used (kb): N/A
Minor page faults: 176278
Major page faults: 0
Voluntary context switches: 9063