./iterations/neb0_image06_iter9_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 09:55:20
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 1.67 6 2.35 27 2.36 18 2.38
6 0.103 0.537 0.306- 44 1.69 26 2.35 5 2.35 9 2.35
7 0.848 0.459 0.066- 13 2.34 16 2.35 9 2.36 30 2.37
8 0.845 0.230 0.442- 53 1.69 10 2.36 31 2.37 12 2.39
9 0.099 0.458 0.192- 4 2.34 6 2.35 28 2.36 7 2.36
10 0.095 0.229 0.314- 46 1.69 29 2.36 8 2.36 3 2.38
11 0.337 0.656 0.523- 78 1.60 76 1.62 43 1.63 74 1.73
12 0.849 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.849 0.384 0.939- 7 2.34 35 2.35 15 2.36 1 2.36
14 0.099 0.309 0.694- 15 2.37 32 2.37 12 2.37 21 2.39
15 0.100 0.387 0.813- 13 2.36 33 2.36 14 2.37 20 2.38
16 0.852 0.537 0.949- 55 1.69 17 2.34 7 2.35 37 2.37
17 0.101 0.539 0.825- 48 1.67 16 2.34 36 2.36 20 2.36
18 0.851 0.464 0.561- 2 2.37 20 2.37 40 2.38 5 2.38
19 0.845 0.229 0.943- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.100 0.466 0.691- 17 2.36 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 0.352 0.539 0.433- 43 1.69 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 2.36 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 0.951- 47 1.69 28 2.35 17 2.36 37 2.36
37 0.600 0.540 0.822- 56 1.67 36 2.36 16 2.37 40 2.39
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 18 2.38 35 2.38 37 2.39
41 0.595 0.230 0.815- 58 1.69 19 2.36 39 2.36 34 2.39
42 0.603 0.660 0.744- 75 1.58 77 1.58 56 1.61 74 1.74
43 0.339 0.592 0.526- 11 1.63 26 1.69
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 1.69
48 0.116 0.601 0.770- 63 1.01 17 1.67
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 1.67
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 0.628 0.712- 48 1.01
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 0.444 0.748 0.648- 79 0.96
74 0.460 0.687 0.636- 11 1.73 42 1.74
75 0.797 0.678 0.721- 42 1.58
76 0.318 0.681 0.386- 11 1.62
77 0.547 0.681 0.876- 42 1.58
78 0.141 0.666 0.570- 11 1.60
79 0.434 0.786 0.662- 73 0.96
80 0.563 0.711 0.497-
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)
0.848917890 0.307554120 0.062829930
0.849470800 0.385267070 0.444388970
0.098806050 0.307350330 0.192542520
0.099081140 0.383386930 0.317763040
0.858196860 0.541751270 0.436779150
0.102947120 0.537434050 0.306329520
0.847571300 0.458826490 0.066240840
0.845271190 0.229657180 0.442047990
0.099236640 0.458466600 0.192222860
0.095120540 0.228915230 0.313966510
0.336890930 0.656348320 0.523376030
0.849322250 0.307987740 0.564891700
0.849294710 0.384192380 0.938933950
0.099068870 0.308883740 0.694138910
0.100111470 0.387310320 0.812782840
0.851670710 0.537152620 0.949361070
0.100988710 0.539241610 0.824959850
0.850932310 0.464210960 0.561219780
0.845282420 0.228891870 0.942515230
0.100362950 0.465632740 0.691133710
0.095398350 0.229964010 0.815048250
0.348913970 0.307564540 0.062948470
0.349688900 0.384711140 0.443663070
0.598982180 0.307699900 0.192467290
0.599932170 0.383811310 0.317812220
0.351531580 0.538648160 0.432949160
0.606240180 0.540603620 0.311778240
0.352446960 0.458612810 0.067909990
0.345074680 0.229355050 0.441920420
0.601142970 0.460444740 0.197780380
0.595210860 0.229213070 0.314049920
0.348594410 0.307634550 0.564796530
0.350463710 0.384275730 0.939419160
0.598893290 0.308287070 0.693292270
0.599804910 0.386320730 0.812204350
0.351554720 0.536821580 0.951442040
0.599581150 0.540266850 0.822109220
0.350688820 0.463097160 0.561892650
0.345350980 0.228905290 0.942663060
0.600839480 0.464583920 0.691023670
0.595255930 0.229646420 0.814910540
0.602606330 0.660056250 0.744229680
0.339280710 0.591999140 0.526111780
0.112711540 0.589699680 0.210101480
0.334253130 0.177940800 0.540744460
0.084025790 0.177208760 0.215978910
0.362773650 0.589395220 0.046675730
0.116259590 0.600633430 0.770035790
0.334217710 0.177373200 0.041078360
0.084421410 0.179285220 0.714242690
0.861614530 0.593216960 0.532798310
0.616329220 0.590566560 0.209094100
0.834081890 0.178345950 0.541144520
0.584399320 0.177561710 0.215883110
0.862116920 0.589967090 0.044074510
0.593022670 0.596572480 0.741916560
0.834303590 0.177371680 0.040962080
0.584185680 0.178815120 0.714542270
0.012543010 0.593909740 0.149988930
0.933292810 0.175066730 0.601336440
0.183018480 0.173675500 0.155836210
0.262537430 0.593793850 0.106657200
0.069330280 0.628273310 0.712335000
0.933243560 0.173834820 0.101173940
0.183859890 0.175599300 0.654361070
0.949166640 0.621401300 0.529618570
0.514115640 0.594661730 0.150395000
0.433290590 0.174610450 0.601025240
0.683361350 0.173991450 0.155710660
0.762980630 0.593844860 0.105169850
0.433251430 0.173879350 0.101204680
0.683516660 0.175366230 0.654475680
0.443701460 0.748432870 0.647866960
0.460165710 0.687048800 0.635762450
0.796875560 0.677859170 0.720956180
0.317628340 0.680938790 0.385791530
0.547026310 0.680670030 0.876423170
0.141254510 0.665780640 0.569609830
0.433920590 0.785729920 0.661919090
0.563223060 0.711127050 0.496514010
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)
0.84891789 0.30755412 0.06282993
0.84947080 0.38526707 0.44438897
0.09880605 0.30735033 0.19254252
0.09908114 0.38338693 0.31776304
0.85819686 0.54175127 0.43677915
0.10294712 0.53743405 0.30632952
0.84757130 0.45882649 0.06624084
0.84527119 0.22965718 0.44204799
0.09923664 0.45846660 0.19222286
0.09512054 0.22891523 0.31396651
0.33689093 0.65634832 0.52337603
0.84932225 0.30798774 0.56489170
0.84929471 0.38419238 0.93893395
0.09906887 0.30888374 0.69413891
0.10011147 0.38731032 0.81278284
0.85167071 0.53715262 0.94936107
0.10098871 0.53924161 0.82495985
0.85093231 0.46421096 0.56121978
0.84528242 0.22889187 0.94251523
0.10036295 0.46563274 0.69113371
0.09539835 0.22996401 0.81504825
0.34891397 0.30756454 0.06294847
0.34968890 0.38471114 0.44366307
0.59898218 0.30769990 0.19246729
0.59993217 0.38381131 0.31781222
0.35153158 0.53864816 0.43294916
0.60624018 0.54060362 0.31177824
0.35244696 0.45861281 0.06790999
0.34507468 0.22935505 0.44192042
0.60114297 0.46044474 0.19778038
0.59521086 0.22921307 0.31404992
0.34859441 0.30763455 0.56479653
0.35046371 0.38427573 0.93941916
0.59889329 0.30828707 0.69329227
0.59980491 0.38632073 0.81220435
0.35155472 0.53682158 0.95144204
0.59958115 0.54026685 0.82210922
0.35068882 0.46309716 0.56189265
0.34535098 0.22890529 0.94266306
0.60083948 0.46458392 0.69102367
0.59525593 0.22964642 0.81491054
0.60260633 0.66005625 0.74422968
0.33928071 0.59199914 0.52611178
0.11271154 0.58969968 0.21010148
0.33425313 0.17794080 0.54074446
0.08402579 0.17720876 0.21597891
0.36277365 0.58939522 0.04667573
0.11625959 0.60063343 0.77003579
0.33421771 0.17737320 0.04107836
0.08442141 0.17928522 0.71424269
0.86161453 0.59321696 0.53279831
0.61632922 0.59056656 0.20909410
0.83408189 0.17834595 0.54114452
0.58439932 0.17756171 0.21588311
0.86211692 0.58996709 0.04407451
0.59302267 0.59657248 0.74191656
0.83430359 0.17737168 0.04096208
0.58418568 0.17881512 0.71454227
0.01254301 0.59390974 0.14998893
0.93329281 0.17506673 0.60133644
0.18301848 0.17367550 0.15583621
0.26253743 0.59379385 0.10665720
0.06933028 0.62827331 0.71233500
0.93324356 0.17383482 0.10117394
0.18385989 0.17559930 0.65436107
0.94916664 0.62140130 0.52961857
0.51411564 0.59466173 0.15039500
0.43329059 0.17461045 0.60102524
0.68336135 0.17399145 0.15571066
0.76298063 0.59384486 0.10516985
0.43325143 0.17387935 0.10120468
0.68351666 0.17536623 0.65447568
0.44370146 0.74843287 0.64786696
0.46016571 0.68704880 0.63576245
0.79687556 0.67785917 0.72095618
0.31762834 0.68093879 0.38579153
0.54702631 0.68067003 0.87642317
0.14125451 0.66578064 0.56960983
0.43392059 0.78572992 0.66191909
0.56322306 0.71112705 0.49651401
position of ions in cartesian coordinates (Angst):
6.50534268 7.78917715 0.68090429
6.50957969 9.75735087 4.81595881
0.75716064 7.78401593 2.08663335
0.75926868 9.70973407 3.44368068
6.57644836 13.72050101 4.73348921
0.78889408 13.61116224 3.31977265
6.49502363 11.62033145 0.71786921
6.47739766 5.81634367 4.79058900
0.76046030 11.61121680 2.08316911
0.72891821 5.79755290 3.40253670
2.58162889 16.62280882 5.67196211
6.50844133 7.80015910 6.12187822
6.50823029 9.73013305 10.17547134
0.75917466 7.82285138 7.52256384
0.76716421 9.80909863 8.80833896
6.52643782 13.60403468 10.28847275
0.77388658 13.65694086 8.94030438
6.52077938 11.75669962 6.08208467
6.47748371 5.79696128 10.21428260
0.76909132 11.79270790 7.48999571
0.73104710 5.82411451 8.83288980
2.67376264 7.78944105 0.68218894
2.67970101 9.74327127 4.80809204
4.59006034 7.79286921 2.08581806
4.59734021 9.72048200 3.44421366
2.69382165 13.64191103 4.69198261
4.64567912 13.69143540 3.37882185
2.70083630 11.61491975 0.73595822
2.64434178 5.80869187 4.78920649
4.60661869 11.66131557 2.14339740
4.56116034 5.80509605 3.40344064
2.67131382 7.79121414 6.12084684
2.68563846 9.73224399 10.18072969
4.58937917 7.80773999 7.51338859
4.59636501 9.78403607 8.80206971
2.69399897 13.59565070 10.31102476
4.59465031 13.68290630 8.90941137
2.68736350 11.72849129 6.08937674
2.64645909 5.79730116 10.21588467
4.60429302 11.76614527 7.48880318
4.56150572 5.81607116 8.83139740
4.61783257 16.71671660 8.06541054
2.59994201 14.99308862 5.70161015
0.86371980 14.93485204 2.27692437
2.56141516 4.50656429 5.86018831
0.64389803 4.48802450 2.34061960
2.77997076 14.92714122 0.50583702
0.89090886 15.21176237 8.34507807
2.56114373 4.49218914 0.44517687
0.64692971 4.54061334 7.74043373
6.60263830 15.02393137 5.77407381
4.72299245 14.95680681 2.26600713
6.39165293 4.51682520 5.86452386
4.47831043 4.49696338 2.33958139
6.60648817 14.94162451 0.47764692
4.54439202 15.10891394 8.04034266
6.39335184 4.49215064 0.44391671
4.47667328 4.52870749 7.74368036
0.09611834 15.04147686 1.62546903
7.15191613 4.43377502 6.51683935
1.40248891 4.39854045 1.68883753
2.01185058 15.03854180 1.15587181
0.53128487 15.91177550 7.71975960
7.15153872 4.40257542 1.09644829
1.40893672 4.44726299 7.09148105
7.27355888 15.73773360 5.73961414
3.93971956 15.06052191 1.62986972
3.32034912 4.42221918 6.51346679
5.23666636 4.40654226 1.68747691
5.84679687 15.03983369 1.13975301
3.32004903 4.40370319 1.09678143
5.23785652 4.44136021 7.09272311
3.40012866 18.95496055 7.02110269
3.52629585 17.40033532 6.88992297
6.10653710 17.16759691 7.81318957
2.43401773 17.24559198 4.18092312
4.19191732 17.23878531 9.49802576
1.08244744 16.86169364 6.17300983
3.32517687 19.89955310 7.17338928
4.31603463 18.01014589 5.38085142
--------------------------------------------------------------------------------------------------------
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 810223. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9208. 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 2358
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 : 1704
total energy-change (2. order) : 0.2095633E+04 (-0.1160919E+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 = 23399.93284672
-Hartree energ DENC = -37579.14009428
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.12858807
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.02065588
eigenvalues EBANDS = -535.39658830
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2095.63276097 eV
energy without entropy = 2095.61210509 energy(sigma->0) = 2095.62587568
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2152
total energy-change (2. order) :-0.2234188E+04 (-0.2144280E+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 = 23399.93284672
-Hartree energ DENC = -37579.14009428
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.12858807
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00426278
eigenvalues EBANDS = -2769.56858557
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -138.55562940 eV
energy without entropy = -138.55989218 energy(sigma->0) = -138.55705032
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.3243820E+03 (-0.3193590E+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 = 23399.93284672
-Hartree energ DENC = -37579.14009428
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.12858807
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03152883
eigenvalues EBANDS = -3093.91478910
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -462.93762454 eV
energy without entropy = -462.90609571 energy(sigma->0) = -462.92711493
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.1272057E+02 (-0.1267622E+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 = 23399.93284672
-Hartree energ DENC = -37579.14009428
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.12858807
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03071794
eigenvalues EBANDS = -3106.63617052
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.65819507 eV
energy without entropy = -475.62747713 energy(sigma->0) = -475.64795576
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) :-0.4373964E+00 (-0.4371473E+00)
number of electron 325.9999679 magnetization
augmentation part 12.2604808 magnetization
Broyden mixing:
rms(total) = 0.42975E+01 rms(broyden)= 0.42942E+01
rms(prec ) = 0.44969E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23399.93284672
-Hartree energ DENC = -37579.14009428
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.12858807
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03073307
eigenvalues EBANDS = -3107.07355184
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -476.09559152 eV
energy without entropy = -476.06485845 energy(sigma->0) = -476.08534716
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) : 0.2739183E+02 (-0.1500224E+02)
number of electron 325.9999721 magnetization
augmentation part 8.8959861 magnetization
Broyden mixing:
rms(total) = 0.31220E+01 rms(broyden)= 0.31191E+01
rms(prec ) = 0.33033E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7455
0.7455
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23399.93284672
-Hartree energ DENC = -37985.62850853
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.74769545
PAW double counting = 19901.95575418 -19233.21272680
entropy T*S EENTRO = 0.02124015
eigenvalues EBANDS = -2693.40194094
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -448.70376556 eV
energy without entropy = -448.72500571 energy(sigma->0) = -448.71084561
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1980
total energy-change (2. order) : 0.4689726E+00 (-0.1225008E+02)
number of electron 325.9999720 magnetization
augmentation part 9.4013070 magnetization
Broyden mixing:
rms(total) = 0.17739E+01 rms(broyden)= 0.17711E+01
rms(prec ) = 0.19024E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8747
1.2201 0.5294
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23399.93284672
-Hartree energ DENC = -38007.80428533
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.06038841
PAW double counting = 25262.55015034 -24592.97471823
entropy T*S EENTRO = -0.01677789
eigenvalues EBANDS = -2672.86427116
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -448.23479293 eV
energy without entropy = -448.21801504 energy(sigma->0) = -448.22920030
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2216
total energy-change (2. order) : 0.2768901E+01 (-0.1243296E+01)
number of electron 325.9999734 magnetization
augmentation part 9.0775618 magnetization
Broyden mixing:
rms(total) = 0.10115E+01 rms(broyden)= 0.10073E+01
rms(prec ) = 0.10497E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9670
1.4072 1.0288 0.4648
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23399.93284672
-Hartree energ DENC = -38051.33637753
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.20103961
PAW double counting = 30254.17156853 -29584.99035027
entropy T*S EENTRO = 0.00369690
eigenvalues EBANDS = -2630.33019011
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.46589193 eV
energy without entropy = -445.46958883 energy(sigma->0) = -445.46712423
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) : 0.5794444E+00 (-0.6515982E+00)
number of electron 325.9999746 magnetization
augmentation part 8.9799476 magnetization
Broyden mixing:
rms(total) = 0.75899E+00 rms(broyden)= 0.75728E+00
rms(prec ) = 0.79495E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9426
1.5573 0.5397 0.8675 0.8057
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23399.93284672
-Hartree energ DENC = -38068.75887091
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.42213907
PAW double counting = 33123.91263110 -32454.92255268
entropy T*S EENTRO = 0.01463972
eigenvalues EBANDS = -2614.36915471
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.88644749 eV
energy without entropy = -444.90108721 energy(sigma->0) = -444.89132740
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) : 0.4279645E+00 (-0.2605816E+00)
number of electron 325.9999730 magnetization
augmentation part 9.2502599 magnetization
Broyden mixing:
rms(total) = 0.26233E+00 rms(broyden)= 0.25867E+00
rms(prec ) = 0.27563E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0457
2.0739 1.0508 1.0508 0.5266 0.5266
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23399.93284672
-Hartree energ DENC = -38076.91219544
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.26070841
PAW double counting = 33897.86292424 -33228.45065697
entropy T*S EENTRO = -0.02543747
eigenvalues EBANDS = -2607.00854669
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.45848300 eV
energy without entropy = -444.43304553 energy(sigma->0) = -444.45000385
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) : 0.4865079E-03 (-0.4761447E-01)
number of electron 325.9999730 magnetization
augmentation part 9.2520088 magnetization
Broyden mixing:
rms(total) = 0.17099E+00 rms(broyden)= 0.17044E+00
rms(prec ) = 0.18553E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1329
2.3912 1.2670 1.0184 1.0184 0.5511 0.5511
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23399.93284672
-Hartree energ DENC = -38092.28495109
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.96124951
PAW double counting = 34853.27961434 -34183.89023632
entropy T*S EENTRO = -0.03208589
eigenvalues EBANDS = -2593.30630798
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.45799649 eV
energy without entropy = -444.42591061 energy(sigma->0) = -444.44730120
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) :-0.4588790E-02 (-0.3708590E-01)
number of electron 325.9999736 magnetization
augmentation part 9.1213358 magnetization
Broyden mixing:
rms(total) = 0.16150E+00 rms(broyden)= 0.15993E+00
rms(prec ) = 0.17574E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1182
2.3561 1.8955 0.8921 0.8921 0.5210 0.6353 0.6353
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23399.93284672
-Hartree energ DENC = -38099.19778050
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.73062847
PAW double counting = 35163.89099886 -34494.53007143
entropy T*S EENTRO = -0.02126101
eigenvalues EBANDS = -2587.14982060
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.46258529 eV
energy without entropy = -444.44132427 energy(sigma->0) = -444.45549828
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) : 0.1595739E-01 (-0.1987472E-01)
number of electron 325.9999733 magnetization
augmentation part 9.1804367 magnetization
Broyden mixing:
rms(total) = 0.56867E-01 rms(broyden)= 0.55713E-01
rms(prec ) = 0.61236E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1322
2.2408 2.2408 1.0439 1.0439 0.5558 0.5558 0.6883 0.6883
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23399.93284672
-Hartree energ DENC = -38099.08725201
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.65600575
PAW double counting = 34978.64738663 -34309.19228497
entropy T*S EENTRO = -0.02325535
eigenvalues EBANDS = -2587.26194889
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.44662790 eV
energy without entropy = -444.42337255 energy(sigma->0) = -444.43887612
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2192
total energy-change (2. order) :-0.2269075E-01 (-0.1461429E-01)
number of electron 325.9999736 magnetization
augmentation part 9.1295690 magnetization
Broyden mixing:
rms(total) = 0.15022E+00 rms(broyden)= 0.14958E+00
rms(prec ) = 0.16724E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1389
2.4476 2.4476 0.9354 0.9354 0.9426 0.9426 0.5688 0.5688 0.4616
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23399.93284672
-Hartree energ DENC = -38098.18563368
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.70365207
PAW double counting = 34878.62325706 -34209.14805210
entropy T*S EENTRO = -0.01962245
eigenvalues EBANDS = -2588.25764048
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.46931865 eV
energy without entropy = -444.44969620 energy(sigma->0) = -444.46277783
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.2186089E-01 (-0.7635571E-02)
number of electron 325.9999733 magnetization
augmentation part 9.1800142 magnetization
Broyden mixing:
rms(total) = 0.16269E-01 rms(broyden)= 0.13055E-01
rms(prec ) = 0.16199E-01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1613
2.4829 2.4829 1.3524 0.9672 0.9672 0.8742 0.8742 0.5721 0.5721 0.4674
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23399.93284672
-Hartree energ DENC = -38098.33544888
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.69658995
PAW double counting = 34764.74086375 -34095.21427498
entropy T*S EENTRO = -0.02355930
eigenvalues EBANDS = -2588.12634922
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.44745776 eV
energy without entropy = -444.42389846 energy(sigma->0) = -444.43960466
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.6254242E-02 (-0.7880710E-03)
number of electron 325.9999733 magnetization
augmentation part 9.1876480 magnetization
Broyden mixing:
rms(total) = 0.13078E-01 rms(broyden)= 0.12760E-01
rms(prec ) = 0.15418E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1849
2.7884 2.5289 1.4101 0.9797 0.9797 0.9948 0.9948 0.7387 0.5782 0.5782
0.4624
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23399.93284672
-Hartree energ DENC = -38098.18348180
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.72713428
PAW double counting = 34742.36788495 -34072.84053468
entropy T*S EENTRO = -0.02378156
eigenvalues EBANDS = -2588.31565411
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.45371200 eV
energy without entropy = -444.42993044 energy(sigma->0) = -444.44578481
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2064
total energy-change (2. order) :-0.1896709E-02 (-0.9393572E-04)
number of electron 325.9999733 magnetization
augmentation part 9.1861615 magnetization
Broyden mixing:
rms(total) = 0.64199E-02 rms(broyden)= 0.64182E-02
rms(prec ) = 0.86137E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2069
2.7146 2.4404 1.7623 1.1856 1.1856 1.0019 1.0019 0.7892 0.7892 0.5736
0.5736 0.4652
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23399.93284672
-Hartree energ DENC = -38097.97891925
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.73654354
PAW double counting = 34725.32789366 -34055.80150091
entropy T*S EENTRO = -0.02378507
eigenvalues EBANDS = -2588.53056160
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.45560871 eV
energy without entropy = -444.43182364 energy(sigma->0) = -444.44768035
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.1915191E-02 (-0.4233921E-04)
number of electron 325.9999733 magnetization
augmentation part 9.1861058 magnetization
Broyden mixing:
rms(total) = 0.38290E-02 rms(broyden)= 0.38277E-02
rms(prec ) = 0.58446E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2710
3.2763 2.3281 2.3281 1.2059 1.1204 1.1204 0.9642 0.9642 0.8006 0.8006
0.5753 0.5753 0.4643
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23399.93284672
-Hartree energ DENC = -38097.83504693
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.75145210
PAW double counting = 34736.23811015 -34066.72052420
entropy T*S EENTRO = -0.02377198
eigenvalues EBANDS = -2588.68246396
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.45752390 eV
energy without entropy = -444.43375192 energy(sigma->0) = -444.44959991
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.2229285E-02 (-0.6043137E-04)
number of electron 325.9999733 magnetization
augmentation part 9.1827315 magnetization
Broyden mixing:
rms(total) = 0.64217E-02 rms(broyden)= 0.63799E-02
rms(prec ) = 0.72521E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2896
3.3248 2.4518 2.4518 1.4778 1.0886 1.0886 1.0131 1.0131 0.8919 0.8919
0.7472 0.5747 0.5747 0.4647
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23399.93284672
-Hartree energ DENC = -38097.49565656
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.76618369
PAW double counting = 34739.37659507 -34069.86356274
entropy T*S EENTRO = -0.02382782
eigenvalues EBANDS = -2589.03420575
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.45975319 eV
energy without entropy = -444.43592537 energy(sigma->0) = -444.45181058
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.9629674E-03 (-0.4065648E-04)
number of electron 325.9999733 magnetization
augmentation part 9.1848308 magnetization
Broyden mixing:
rms(total) = 0.26224E-02 rms(broyden)= 0.25798E-02
rms(prec ) = 0.32972E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3919
4.3763 2.5774 2.5774 1.3543 1.3543 1.3527 0.9854 0.9854 1.0476 1.0476
0.8028 0.8028 0.5746 0.5746 0.4647
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23399.93284672
-Hartree energ DENC = -38097.18394971
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.76017299
PAW double counting = 34739.43955683 -34069.92475046
entropy T*S EENTRO = -0.02380543
eigenvalues EBANDS = -2589.34266130
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.46071615 eV
energy without entropy = -444.43691072 energy(sigma->0) = -444.45278101
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1744
total energy-change (2. order) :-0.1050380E-02 (-0.2541724E-04)
number of electron 325.9999733 magnetization
augmentation part 9.1840946 magnetization
Broyden mixing:
rms(total) = 0.17708E-02 rms(broyden)= 0.17513E-02
rms(prec ) = 0.19974E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4375
5.1855 2.7762 2.2106 2.2106 1.5432 1.0515 1.0515 1.0124 1.0124 0.9275
0.9275 0.4647 0.5746 0.5746 0.7389 0.7389
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23399.93284672
-Hartree energ DENC = -38096.70411455
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.75790256
PAW double counting = 34740.70563800 -34071.18853762
entropy T*S EENTRO = -0.02378899
eigenvalues EBANDS = -2589.82358686
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.46176653 eV
energy without entropy = -444.43797754 energy(sigma->0) = -444.45383687
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1760
total energy-change (2. order) :-0.2021176E-03 (-0.1007827E-04)
number of electron 325.9999733 magnetization
augmentation part 9.1851631 magnetization
Broyden mixing:
rms(total) = 0.26721E-02 rms(broyden)= 0.26623E-02
rms(prec ) = 0.28988E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4215
5.7293 2.7681 2.2318 1.8594 1.6914 1.1148 1.1148 1.0010 1.0010 0.9314
0.9314 0.4647 0.5746 0.5746 0.7304 0.7233 0.7233
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23399.93284672
-Hartree energ DENC = -38096.52342654
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.75215844
PAW double counting = 34737.61078405 -34068.09236369
entropy T*S EENTRO = -0.02377834
eigenvalues EBANDS = -2590.00006349
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.46196865 eV
energy without entropy = -444.43819031 energy(sigma->0) = -444.45404254
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1120
total energy-change (2. order) :-0.4230457E-04 (-0.2684963E-05)
number of electron 325.9999733 magnetization
augmentation part 9.1847957 magnetization
Broyden mixing:
rms(total) = 0.90572E-03 rms(broyden)= 0.89714E-03
rms(prec ) = 0.98102E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4725
6.3356 2.8118 2.4829 1.7747 1.7747 1.1700 1.1700 1.0657 1.0657 0.9921
0.9921 0.4647 0.5745 0.5745 0.8727 0.8727 0.7552 0.7552
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23399.93284672
-Hartree energ DENC = -38096.47674192
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.75243553
PAW double counting = 34738.13568573 -34068.61790045
entropy T*S EENTRO = -0.02378763
eigenvalues EBANDS = -2590.04642315
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.46201096 eV
energy without entropy = -444.43822333 energy(sigma->0) = -444.45408175
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1304
total energy-change (2. order) :-0.7248625E-04 (-0.1428256E-05)
number of electron 325.9999733 magnetization
augmentation part 9.1844870 magnetization
Broyden mixing:
rms(total) = 0.57155E-03 rms(broyden)= 0.56530E-03
rms(prec ) = 0.66817E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5139
7.0897 2.9309 2.4179 1.8893 1.8893 1.3451 1.3451 1.0115 1.0115 1.0257
1.0257 0.4647 0.5746 0.5746 0.9550 0.8314 0.8314 0.7755 0.7755
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23399.93284672
-Hartree energ DENC = -38096.42100738
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.75307274
PAW double counting = 34739.87165806 -34070.35426396
entropy T*S EENTRO = -0.02379909
eigenvalues EBANDS = -2590.10246474
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.46208344 eV
energy without entropy = -444.43828436 energy(sigma->0) = -444.45415041
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1064
total energy-change (2. order) :-0.5050387E-04 (-0.5406326E-06)
number of electron 325.9999733 magnetization
augmentation part 9.1846360 magnetization
Broyden mixing:
rms(total) = 0.28232E-03 rms(broyden)= 0.27965E-03
rms(prec ) = 0.33425E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5241
7.3645 2.9345 2.3663 2.3663 1.5944 1.3048 1.3048 1.0971 1.0971 0.9914
0.9914 1.1066 1.1066 0.4647 0.5746 0.5746 0.8642 0.8642 0.7567 0.7567
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23399.93284672
-Hartree energ DENC = -38096.35875082
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.75249106
PAW double counting = 34739.57593258 -34070.05840724
entropy T*S EENTRO = -0.02380064
eigenvalues EBANDS = -2590.16431981
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.46213395 eV
energy without entropy = -444.43833331 energy(sigma->0) = -444.45420040
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1032
total energy-change (2. order) :-0.2989404E-04 (-0.1524716E-06)
number of electron 325.9999733 magnetization
augmentation part 9.1846614 magnetization
Broyden mixing:
rms(total) = 0.21211E-03 rms(broyden)= 0.21189E-03
rms(prec ) = 0.25091E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5555
7.6650 3.1352 2.4170 2.4170 1.7696 1.7696 1.2393 1.2393 1.0164 1.0164
1.0374 1.0374 0.4647 0.5746 0.5746 0.8728 0.8728 1.0513 0.9704 0.7617
0.7617
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23399.93284672
-Hartree energ DENC = -38096.30416910
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.75198017
PAW double counting = 34739.26852675 -34069.75088086
entropy T*S EENTRO = -0.02379991
eigenvalues EBANDS = -2590.21854183
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.46216384 eV
energy without entropy = -444.43836393 energy(sigma->0) = -444.45423054
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 992
total energy-change (2. order) :-0.1874537E-04 (-0.1963390E-06)
number of electron 325.9999733 magnetization
augmentation part 9.1846478 magnetization
Broyden mixing:
rms(total) = 0.17230E-03 rms(broyden)= 0.17218E-03
rms(prec ) = 0.19430E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5210
7.6640 3.0758 2.5234 2.5234 1.7380 1.7380 1.2353 1.2353 1.0412 1.0412
0.9566 0.9566 1.0160 1.0160 0.4647 0.5746 0.5746 0.8923 0.8923 0.7652
0.7684 0.7684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23399.93284672
-Hartree energ DENC = -38096.26296585
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.75176376
PAW double counting = 34739.38444291 -34069.86697055
entropy T*S EENTRO = -0.02379761
eigenvalues EBANDS = -2590.25937617
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.46218259 eV
energy without entropy = -444.43838497 energy(sigma->0) = -444.45425005
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.4270336E-05 (-0.4941069E-07)
number of electron 325.9999733 magnetization
augmentation part 9.1846478 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23399.93284672
-Hartree energ DENC = -38096.25143109
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.75179874
PAW double counting = 34739.32630948 -34069.80886739
entropy T*S EENTRO = -0.02379861
eigenvalues EBANDS = -2590.27091891
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.46218686 eV
energy without entropy = -444.43838824 energy(sigma->0) = -444.45425399
--------------------------------------------------------------------------------------------------------
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 -89.6401 2 -89.6787 3 -89.6380 4 -89.6567 5 -89.8611
6 -89.8215 7 -89.5057 8 -89.9842 9 -89.5219 10 -89.9772
11 -90.9587 12 -89.6107 13 -89.6660 14 -89.6281 15 -89.7304
16 -89.7554 17 -89.8139 18 -89.6488 19 -89.9704 20 -89.6653
21 -89.9814 22 -89.6373 23 -89.6955 24 -89.6415 25 -89.6427
26 -90.0123 27 -89.8827 28 -89.4963 29 -89.9880 30 -89.5304
31 -89.9808 32 -89.6155 33 -89.6673 34 -89.6216 35 -89.7156
36 -89.7529 37 -90.0126 38 -89.6931 39 -89.9699 40 -89.7047
41 -89.9832 42 -90.8388 43 -76.7331 44 -76.6264 45 -76.7782
46 -76.7784 47 -76.5242 48 -76.0479 49 -76.7786 50 -76.7799
51 -76.4025 52 -76.6466 53 -76.7723 54 -76.7786 55 -76.5535
56 -76.7643 57 -76.7798 58 -76.7749 59 -39.7907 60 -40.0854
61 -40.1151 62 -39.6990 63 -39.8869 64 -40.1122 65 -40.0877
66 -40.3355 67 -39.7502 68 -40.0952 69 -40.1123 70 -39.7262
71 -40.1143 72 -40.0824 73 -38.3801 74 -69.8605 75 -81.1603
76 -80.4678 77 -80.9583 78 -81.3338 79 -78.1316 80 -79.9468
E-fermi : -0.5790 XC(G=0): -5.5250 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -25.5736 2.00000
3 -25.0118 2.00000
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120 -3.9508 2.00000
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130 -3.3507 2.00000
131 -3.3316 2.00000
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135 -3.2076 2.00000
136 -3.0053 2.00000
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160 -1.2504 2.00002
161 -1.0644 2.00319
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174 1.1719 -0.00000
175 1.2265 -0.00000
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178 1.5583 -0.00000
179 1.6827 -0.00000
180 1.7816 -0.00000
181 1.8523 -0.00000
182 1.8674 -0.00000
183 2.2408 -0.00000
184 2.2504 -0.00000
185 2.3263 -0.00000
186 2.3791 -0.00000
187 2.4106 -0.00000
188 2.4568 -0.00000
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190 2.6035 -0.00000
191 2.6448 -0.00000
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197 2.9948 -0.00000
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200 3.3049 -0.00000
201 3.3403 -0.00000
202 3.3611 -0.00000
203 3.3730 -0.00000
204 3.4199 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.6850 2.00000
2 -25.5751 2.00000
3 -25.0114 2.00000
4 -24.5451 2.00000
5 -23.1779 2.00000
6 -22.5119 2.00000
7 -21.3586 2.00000
8 -21.3569 2.00000
9 -21.3253 2.00000
10 -21.3238 2.00000
11 -21.2366 2.00000
12 -21.2144 2.00000
13 -20.8447 2.00000
14 -20.7088 2.00000
15 -20.6660 2.00000
16 -20.6636 2.00000
17 -20.6410 2.00000
18 -20.6267 2.00000
19 -20.6236 2.00000
20 -20.3867 2.00000
21 -20.3692 2.00000
22 -20.0336 2.00000
23 -16.1533 2.00000
24 -11.6550 2.00000
25 -11.6436 2.00000
26 -11.0554 2.00000
27 -11.0322 2.00000
28 -10.8932 2.00000
29 -10.7691 2.00000
30 -10.6445 2.00000
31 -10.6389 2.00000
32 -10.6255 2.00000
33 -10.4908 2.00000
34 -10.4051 2.00000
35 -10.3749 2.00000
36 -10.2205 2.00000
37 -10.1274 2.00000
38 -10.1068 2.00000
39 -10.0901 2.00000
40 -9.7426 2.00000
41 -9.6003 2.00000
42 -9.5475 2.00000
43 -9.4220 2.00000
44 -9.3872 2.00000
45 -9.2944 2.00000
46 -9.2302 2.00000
47 -9.1975 2.00000
48 -9.1952 2.00000
49 -9.1653 2.00000
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51 -8.5320 2.00000
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54 -8.2633 2.00000
55 -8.2261 2.00000
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60 -7.6356 2.00000
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62 -7.3472 2.00000
63 -7.3320 2.00000
64 -7.3134 2.00000
65 -7.2566 2.00000
66 -7.2240 2.00000
67 -7.2168 2.00000
68 -7.1352 2.00000
69 -6.8839 2.00000
70 -6.7060 2.00000
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72 -6.4966 2.00000
73 -6.4820 2.00000
74 -6.3949 2.00000
75 -6.2402 2.00000
76 -6.1810 2.00000
77 -6.0954 2.00000
78 -6.0123 2.00000
79 -5.9827 2.00000
80 -5.9188 2.00000
81 -5.8513 2.00000
82 -5.7922 2.00000
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84 -5.7125 2.00000
85 -5.6754 2.00000
86 -5.5768 2.00000
87 -5.4551 2.00000
88 -5.3996 2.00000
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90 -5.2884 2.00000
91 -5.2588 2.00000
92 -5.2422 2.00000
93 -5.1874 2.00000
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95 -5.1632 2.00000
96 -5.1528 2.00000
97 -5.0448 2.00000
98 -5.0134 2.00000
99 -4.9327 2.00000
100 -4.9015 2.00000
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102 -4.8170 2.00000
103 -4.8072 2.00000
104 -4.7562 2.00000
105 -4.7400 2.00000
106 -4.6830 2.00000
107 -4.6680 2.00000
108 -4.5675 2.00000
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111 -4.4105 2.00000
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k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
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2 -25.5731 2.00000
3 -25.0115 2.00000
4 -24.5455 2.00000
5 -23.1781 2.00000
6 -22.5122 2.00000
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k-point 4 : 0.5000 0.0000 0.5000
band No. band energies occupation
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soft charge-density along one line, spin component 1
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total charge-density along one line
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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 29417.94584-34975.99869 28957.92008 178.21425 -68.34568 8.10877
Hartree 33857.55764-28678.32232 32916.92501 99.67618 -40.69272 26.72994
E(xc) -1328.39405 -1329.30447 -1327.26373 0.30058 -0.15470 -0.10038
Local -67542.90403 59392.40827-66095.72912 -274.56825 97.86538 -46.20283
n-local 897.02576 906.16941 910.15457 0.86859 -1.44953 0.97248
augment -22.66377 -20.43192 -24.89016 -0.44377 1.28603 1.79980
Kinetic 4578.61941 4540.42229 4495.91774 -4.71378 14.34441 6.63614
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 1.7434561 -20.5007766 -22.4089461 -0.6661945 2.8531766 -2.0560729
in kB 1.3280903 -15.6166141 -17.0701759 -0.5074784 2.1734278 -1.5662283
external PRESSURE = -10.4528999 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
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length of vectors
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0.338E+02 -.839E+02 -.330E+02 -.388E+02 0.848E+02 0.374E+02 0.496E+01 -.899E+00 -.444E+01 0.478E-04 0.484E-04 -.168E-04
-.417E+02 0.110E+03 -.310E+02 0.470E+02 -.111E+03 0.357E+02 -.530E+01 0.855E+00 -.470E+01 0.922E-04 -.575E-04 0.928E-04
-.412E+02 0.109E+03 0.304E+02 0.465E+02 -.110E+03 -.351E+02 -.527E+01 0.840E+00 0.465E+01 0.655E-04 0.109E-03 -.443E-04
0.406E+01 -.591E+02 -.244E+01 -.368E+01 0.518E+02 0.131E+01 -.571E+00 0.729E+01 0.123E+01 0.122E-03 -.337E-03 -.216E-03
0.384E+02 -.501E+03 -.905E+02 -.466E+02 0.513E+03 0.974E+02 0.857E+01 -.127E+02 -.744E+01 0.101E-02 0.372E-03 -.128E-02
-.221E+03 -.783E+03 -.743E+02 0.267E+03 0.799E+03 0.665E+02 -.453E+02 -.154E+02 0.772E+01 -.128E-02 0.809E-04 -.166E-02
0.687E+02 -.776E+03 0.367E+03 -.723E+02 0.796E+03 -.409E+03 0.355E+01 -.207E+02 0.421E+02 0.121E-02 0.291E-03 0.191E-02
0.535E+02 -.794E+03 -.336E+03 -.671E+02 0.811E+03 0.380E+03 0.135E+02 -.172E+02 -.445E+02 -.617E-03 -.145E-03 -.225E-02
0.211E+03 -.746E+03 -.374E+01 -.250E+03 0.758E+03 0.159E+02 0.371E+02 -.115E+02 -.116E+02 0.925E-03 0.546E-03 0.307E-03
0.427E+02 -.872E+03 -.738E+02 -.466E+02 0.921E+03 0.812E+02 0.379E+01 -.480E+02 -.722E+01 0.394E-03 -.227E-02 -.910E-03
-.219E+03 -.837E+03 0.269E+03 0.229E+03 0.849E+03 -.281E+03 -.101E+02 -.122E+02 0.129E+02 -.101E-02 -.933E-03 0.248E-02
-----------------------------------------------------------------------------------------------
-.104E+03 0.396E+02 0.425E+02 -.284E-13 -.125E-11 -.114E-12 0.104E+03 -.396E+02 -.424E+02 0.214E-02 0.222E-01 -.224E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50534 7.78918 0.68090 0.003136 0.001182 0.005896
6.50958 9.75735 4.81596 0.006543 -0.012851 0.011011
0.75716 7.78402 2.08663 0.002356 -0.003769 -0.003492
0.75927 9.70973 3.44368 -0.007781 0.005622 -0.012750
6.57645 13.72050 4.73349 0.021702 0.237881 0.203723
0.78889 13.61116 3.31977 -0.015590 0.061452 -0.088584
6.49502 11.62033 0.71787 -0.025209 0.016854 0.035169
6.47740 5.81634 4.79059 0.001854 0.007053 -0.001623
0.76046 11.61122 2.08317 0.005950 -0.002648 -0.032571
0.72892 5.79755 3.40254 0.000719 0.003280 0.003297
2.58163 16.62281 5.67196 0.105063 0.826485 -0.972032
6.50844 7.80016 6.12188 0.003446 -0.002965 0.002850
6.50823 9.73013 10.17547 0.001200 0.015971 0.021561
0.75917 7.82285 7.52256 0.001717 -0.003611 0.000800
0.76716 9.80910 8.80834 -0.002761 -0.028043 -0.019167
6.52644 13.60403 10.28847 -0.165620 0.057111 0.027929
0.77389 13.65694 8.94030 -0.007609 1.463405 -0.366649
6.52078 11.75670 6.08208 -0.002634 -0.020456 0.038999
6.47748 5.79696 10.21428 0.004140 0.005521 -0.004297
0.76909 11.79271 7.49000 -0.025111 -0.212784 -0.114316
0.73105 5.82411 8.83289 0.004364 0.008875 -0.002088
2.67376 7.78944 0.68219 0.003367 -0.000794 0.004243
2.67970 9.74327 4.80809 -0.010054 -0.000787 -0.001927
4.59006 7.79287 2.08582 0.001851 0.004565 0.001041
4.59734 9.72048 3.44421 0.005182 0.006689 0.007701
2.69382 13.64191 4.69198 0.009979 0.500860 0.256425
4.64568 13.69144 3.37882 0.049343 -0.036811 -0.198850
2.70084 11.61492 0.73596 0.021368 0.028639 0.030584
2.64434 5.80869 4.78921 0.004690 0.007166 -0.008132
4.60662 11.66132 2.14340 0.000590 -0.074551 -0.056885
4.56116 5.80510 3.40344 0.003659 0.006953 0.003481
2.67131 7.79121 6.12085 0.002191 0.005842 0.004940
2.68564 9.73224 10.18073 -0.004316 0.012843 0.024893
4.58938 7.80774 7.51339 0.004027 0.000260 -0.001230
4.59637 9.78404 8.80207 -0.003919 0.003517 -0.007660
2.69400 13.59565 10.31102 0.024828 0.093311 -0.004846
4.59465 13.68291 8.90941 -0.027739 0.170161 0.069517
2.68736 11.72849 6.08938 0.004802 0.006039 0.088043
2.64646 5.79730 10.21588 0.002033 0.004012 -0.003544
4.60429 11.76615 7.48880 0.011586 0.025866 -0.019169
4.56151 5.81607 8.83140 0.003325 0.002812 0.003666
4.61783 16.71672 8.06541 -0.268975 0.160544 -0.370930
2.59994 14.99309 5.70161 0.696858 -0.355892 -0.682197
0.86372 14.93485 2.27692 -0.033843 -0.049716 0.083909
2.56142 4.50656 5.86019 0.002508 0.001429 -0.000775
0.64390 4.48802 2.34062 -0.000849 -0.008230 -0.002262
2.77997 14.92714 0.50584 0.031558 -0.118719 -0.096935
0.89091 15.21176 8.34508 0.011900 0.162493 -0.235461
2.56114 4.49219 0.44518 -0.002351 -0.012554 0.001707
0.64693 4.54061 7.74043 -0.003355 -0.010733 -0.003068
6.60264 15.02393 5.77407 -0.093067 -0.179820 -0.148797
4.72299 14.95681 2.26601 -0.111494 -0.014582 0.229128
6.39165 4.51683 5.86452 0.000304 -0.005811 -0.001744
4.47831 4.49696 2.33958 0.000137 -0.003788 -0.000629
6.60649 14.94162 0.47765 0.089483 -0.100281 -0.129450
4.54439 15.10891 8.04034 -0.027889 -0.750377 0.208085
6.39335 4.49215 0.44392 -0.001413 -0.010068 0.002233
4.47667 4.52871 7.74368 -0.000389 -0.012368 -0.003573
0.09612 15.04148 1.62547 0.010179 -0.030875 0.007973
7.15192 4.43378 6.51684 0.002212 0.007114 -0.001621
1.40249 4.39854 1.68884 0.001888 0.006042 0.000460
2.01185 15.03854 1.15587 0.002675 -0.012729 -0.036159
0.53128 15.91178 7.71976 0.212580 -1.353411 0.859462
7.15154 4.40258 1.09645 0.001849 0.004171 -0.002671
1.40894 4.44726 7.09148 0.002473 0.004771 -0.000242
7.27356 15.73773 5.73961 -0.086109 -0.100226 -0.206641
3.93972 15.06052 1.62987 0.012055 -0.047880 0.024800
3.32035 4.42222 6.51347 0.004382 0.006952 -0.002605
5.23667 4.40654 1.68748 0.001294 0.006627 0.001264
5.84680 15.03983 1.13975 -0.030760 -0.012901 -0.010662
3.32005 4.40370 1.09678 0.000949 0.006075 0.000111
5.23786 4.44136 7.09272 0.003083 0.003002 -0.000376
3.40013 18.95496 7.02110 -0.193799 -0.085733 0.100467
3.52630 17.40034 6.88992 0.326017 -0.562685 -0.490673
6.10654 17.16760 7.81319 0.513692 0.283059 -0.131540
2.43402 17.24559 4.18092 -0.064892 -0.895728 0.501433
4.19192 17.23879 9.49803 -0.120567 0.139001 0.205063
1.08245 16.86169 6.17301 -1.420230 0.429683 0.517591
3.32518 19.89955 7.17339 -0.067548 0.882373 0.195708
4.31603 18.01015 5.38085 0.582784 -0.558386 0.693661
-----------------------------------------------------------------------------------
total drift: 0.052245 0.006354 0.088621
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.4621868561 eV
energy without entropy= -444.4383882439 energy(sigma->0) = -444.45425399
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 11.4 %
volume of typ 2: 1.2 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.724 0.926 0.057 1.706
2 0.723 0.928 0.061 1.712
3 0.724 0.926 0.057 1.707
4 0.723 0.933 0.062 1.718
5 0.703 0.919 0.159 1.782
6 0.708 0.931 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 0.930 0.472 2.024
12 0.725 0.927 0.057 1.709
13 0.723 0.931 0.062 1.715
14 0.725 0.923 0.057 1.705
15 0.723 0.919 0.060 1.702
16 0.710 0.925 0.150 1.785
17 0.702 0.904 0.165 1.771
18 0.725 0.921 0.056 1.703
19 0.706 0.918 0.149 1.773
20 0.725 0.922 0.056 1.704
21 0.706 0.915 0.148 1.770
22 0.724 0.926 0.057 1.706
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 0.706 0.910 0.151 1.767
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 0.934 0.058 1.718
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 0.709 0.924 0.150 1.783
37 0.704 0.904 0.155 1.764
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 0.148 1.770
42 0.629 0.971 0.507 2.108
43 1.241 2.953 0.006 4.200
44 1.247 2.934 0.009 4.190
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.247 2.933 0.009 4.189
48 1.229 2.947 0.007 4.182
49 1.247 2.932 0.009 4.188
50 1.246 2.933 0.009 4.189
51 1.243 2.940 0.009 4.193
52 1.246 2.935 0.009 4.190
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 4.189
56 1.237 2.972 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 0.135 0.005 0.000 0.141
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 0.135 0.006 0.000 0.141
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.136 0.006 0.000 0.142
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.139 0.008 0.001 0.147
74 1.023 2.024 0.009 3.055
75 1.474 3.759 0.006 5.238
76 1.476 3.738 0.006 5.220
77 1.475 3.750 0.006 5.231
78 1.470 3.775 0.005 5.250
79 1.470 3.756 0.007 5.233
80 1.499 3.597 0.003 5.099
--------------------------------------------------
tot 61.81 110.33 4.99 177.13
total amount of memory used by VASP MPI-rank0 810223. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9208. 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): 792.418
User time (sec): 790.642
System time (sec): 1.776
Elapsed time (sec): 792.449
Maximum memory used (kb): 1593252.
Average memory used (kb): N/A
Minor page faults: 168047
Major page faults: 0
Voluntary context switches: 8287