./iterations/neb0_image01_iter54_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 20:17:21
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.848 0.307 0.063- 13 2.36 3 2.38 24 2.38 19 2.38
2 0.848 0.385 0.445- 12 2.36 4 2.36 25 2.36 18 2.37
3 0.098 0.307 0.193- 4 2.36 1 2.38 22 2.38 10 2.38
4 0.098 0.383 0.318- 9 2.34 2 2.36 23 2.36 3 2.36
5 0.853 0.541 0.435- 51 1.66 6 2.35 27 2.35 18 2.39
6 0.103 0.537 0.309- 44 1.69 5 2.35 26 2.36 9 2.36
7 0.850 0.458 0.065- 13 2.34 16 2.36 30 2.36 9 2.36
8 0.844 0.229 0.442- 53 1.69 10 2.36 31 2.36 12 2.39
9 0.099 0.458 0.193- 4 2.34 6 2.36 28 2.36 7 2.36
10 0.094 0.228 0.314- 46 1.69 8 2.36 29 2.36 3 2.38
11 0.345 0.657 0.521- 76 1.60 78 1.62 43 1.63 74 1.69
12 0.848 0.307 0.564- 2 2.36 34 2.37 14 2.37 8 2.39
13 0.849 0.383 0.939- 7 2.34 35 2.36 1 2.36 15 2.36
14 0.098 0.307 0.693- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.099 0.385 0.812- 14 2.36 33 2.36 13 2.36 20 2.37
16 0.850 0.537 0.949- 55 1.69 17 2.35 7 2.36 37 2.36
17 0.099 0.541 0.823- 48 1.66 16 2.35 36 2.36 20 2.39
18 0.850 0.464 0.563- 20 2.37 2 2.37 40 2.38 5 2.39
19 0.844 0.228 0.943- 57 1.69 41 2.36 21 2.36 1 2.38
20 0.099 0.464 0.693- 18 2.37 15 2.37 38 2.38 17 2.39
21 0.094 0.229 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.348 0.307 0.063- 33 2.36 24 2.38 3 2.38 39 2.38
23 0.348 0.385 0.445- 32 2.36 4 2.36 25 2.36 38 2.37
24 0.598 0.307 0.193- 25 2.36 22 2.38 1 2.38 31 2.38
25 0.598 0.383 0.318- 30 2.34 24 2.36 2 2.36 23 2.36
26 0.355 0.539 0.433- 43 1.66 27 2.35 6 2.36 38 2.38
27 0.606 0.537 0.307- 52 1.68 26 2.35 5 2.35 30 2.35
28 0.349 0.458 0.066- 33 2.34 36 2.35 9 2.36 30 2.36
29 0.344 0.229 0.442- 45 1.69 31 2.36 10 2.36 32 2.39
30 0.600 0.458 0.192- 25 2.34 27 2.35 7 2.36 28 2.36
31 0.594 0.228 0.314- 54 1.69 29 2.36 8 2.36 24 2.38
32 0.348 0.307 0.564- 23 2.36 14 2.37 34 2.37 29 2.39
33 0.348 0.383 0.939- 28 2.34 22 2.36 15 2.36 35 2.36
34 0.598 0.307 0.693- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.599 0.385 0.813- 34 2.36 13 2.36 33 2.36 40 2.37
36 0.347 0.536 0.950- 47 1.68 37 2.35 28 2.35 17 2.36
37 0.597 0.539 0.825- 56 1.65 36 2.35 16 2.36 40 2.38
38 0.349 0.463 0.564- 23 2.37 40 2.37 20 2.38 26 2.38
39 0.344 0.228 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.600 0.464 0.693- 35 2.37 38 2.37 18 2.38 37 2.38
41 0.594 0.229 0.815- 58 1.69 19 2.36 39 2.36 34 2.39
42 0.604 0.658 0.741- 77 1.60 75 1.61 56 1.63 74 1.69
43 0.362 0.593 0.518- 11 1.63 26 1.66
44 0.111 0.590 0.213- 59 1.01 6 1.69
45 0.334 0.178 0.542- 68 1.01 29 1.69
46 0.083 0.177 0.216- 61 1.00 10 1.69
47 0.361 0.589 0.046- 62 1.01 36 1.68
48 0.112 0.596 0.742- 63 0.97 17 1.66
49 0.333 0.176 0.041- 71 1.00 39 1.69
50 0.084 0.178 0.715- 65 1.01 21 1.69
51 0.843 0.596 0.518- 66 0.98 5 1.66
52 0.614 0.589 0.211- 67 1.01 27 1.68
53 0.833 0.178 0.542- 60 1.01 8 1.69
54 0.583 0.176 0.216- 69 1.00 31 1.69
55 0.862 0.589 0.044- 70 1.01 16 1.69
56 0.592 0.594 0.743- 42 1.63 37 1.65
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.583 0.178 0.715- 72 1.01 41 1.69
59 0.012 0.593 0.153- 44 1.01
60 0.933 0.175 0.602- 53 1.01
61 0.182 0.173 0.156- 46 1.00
62 0.261 0.593 0.106- 47 1.01
63 0.015 0.621 0.741- 48 0.97
64 0.932 0.173 0.101- 57 1.00
65 0.183 0.175 0.655- 50 1.01
66 0.940 0.621 0.518- 51 0.98
67 0.512 0.593 0.152- 52 1.01
68 0.433 0.174 0.602- 45 1.01
69 0.682 0.173 0.156- 54 1.00
70 0.762 0.593 0.105- 55 1.01
71 0.432 0.173 0.101- 49 1.00
72 0.683 0.175 0.655- 58 1.01
73 0.458 0.725 0.640- 74 1.04
74 0.468 0.684 0.634- 73 1.04 11 1.69 42 1.69
75 0.807 0.672 0.721- 42 1.61
76 0.391 0.680 0.388- 11 1.60
77 0.562 0.681 0.875- 42 1.60
78 0.140 0.670 0.536- 11 1.62
79 0.424 0.794 0.666- 80 1.63
80 0.579 0.796 0.564- 79 1.63
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)
0.847904040 0.306691880 0.063431880
0.848058600 0.385077990 0.444814790
0.097748750 0.306721430 0.193245590
0.097953240 0.382999850 0.318081250
0.853473300 0.540644950 0.434988840
0.103031370 0.537145460 0.308757860
0.849730770 0.458182420 0.064695670
0.844323390 0.228870180 0.441980850
0.099040370 0.458239360 0.193152740
0.094358000 0.228214270 0.314232290
0.345450370 0.657021460 0.521098510
0.847814950 0.307336290 0.564249160
0.849103690 0.383114530 0.939051730
0.097988920 0.307450180 0.693113710
0.098959830 0.385365100 0.812057370
0.850040310 0.536912450 0.948758600
0.098821890 0.540612450 0.822587240
0.849730920 0.463890420 0.563170660
0.844275980 0.228120800 0.942703160
0.098672870 0.464121040 0.693250010
0.094306880 0.228883690 0.814956340
0.347707240 0.306630470 0.063495900
0.348280740 0.384970740 0.444532930
0.597782670 0.306596790 0.193059130
0.598385180 0.382879360 0.317735210
0.355393910 0.538823170 0.432764500
0.605554180 0.536873340 0.307164090
0.348639190 0.457864900 0.065703710
0.344486860 0.228811000 0.441946470
0.599980030 0.457991380 0.192174380
0.594412640 0.228123430 0.314057520
0.348032540 0.307290420 0.564173600
0.348488120 0.383040410 0.939295380
0.597918220 0.307420970 0.693314640
0.598759180 0.385195810 0.812625880
0.347422340 0.536493360 0.950234660
0.597026380 0.538642480 0.824951520
0.349002270 0.463374130 0.563914390
0.344149980 0.228071820 0.942801040
0.599500750 0.463523960 0.692681120
0.594228910 0.228876050 0.815068270
0.603648010 0.657817830 0.741207270
0.362454650 0.593037740 0.518092960
0.111384770 0.589580650 0.213044980
0.333557340 0.177661780 0.541559780
0.083344380 0.176558430 0.216014540
0.360976340 0.588620890 0.046166290
0.111778650 0.596404110 0.742427130
0.333295050 0.176438680 0.041070870
0.083538990 0.177864010 0.714954690
0.842893120 0.595688890 0.517625790
0.613611230 0.588922440 0.210745570
0.833468140 0.177773400 0.541740420
0.583477980 0.176430620 0.215940930
0.861820040 0.589309920 0.044329050
0.592000520 0.593723690 0.742919330
0.833513820 0.176512570 0.041034660
0.583477440 0.177878630 0.715031830
0.011606620 0.593047710 0.152732840
0.932772150 0.174513240 0.601907640
0.182337930 0.173104770 0.155819350
0.261358890 0.593194600 0.106157770
0.014990170 0.621366050 0.740704150
0.932441830 0.173168730 0.101333820
0.182879920 0.174536180 0.654856960
0.939769430 0.620936260 0.517865790
0.512385350 0.592878420 0.151674830
0.432783430 0.174385270 0.601764790
0.682425450 0.173035700 0.155693960
0.761838460 0.593273450 0.104695880
0.432310850 0.173035290 0.101267510
0.682829810 0.174601190 0.654918060
0.457721910 0.724832890 0.640313210
0.467871880 0.683915510 0.634446200
0.807026730 0.672153680 0.721364430
0.390692980 0.680322730 0.388144870
0.562250730 0.681062090 0.875010090
0.140361830 0.670443010 0.536236690
0.424064270 0.793534520 0.665770770
0.579141810 0.795758550 0.563593000
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)
0.84790404 0.30669188 0.06343188
0.84805860 0.38507799 0.44481479
0.09774875 0.30672143 0.19324559
0.09795324 0.38299985 0.31808125
0.85347330 0.54064495 0.43498884
0.10303137 0.53714546 0.30875786
0.84973077 0.45818242 0.06469567
0.84432339 0.22887018 0.44198085
0.09904037 0.45823936 0.19315274
0.09435800 0.22821427 0.31423229
0.34545037 0.65702146 0.52109851
0.84781495 0.30733629 0.56424916
0.84910369 0.38311453 0.93905173
0.09798892 0.30745018 0.69311371
0.09895983 0.38536510 0.81205737
0.85004031 0.53691245 0.94875860
0.09882189 0.54061245 0.82258724
0.84973092 0.46389042 0.56317066
0.84427598 0.22812080 0.94270316
0.09867287 0.46412104 0.69325001
0.09430688 0.22888369 0.81495634
0.34770724 0.30663047 0.06349590
0.34828074 0.38497074 0.44453293
0.59778267 0.30659679 0.19305913
0.59838518 0.38287936 0.31773521
0.35539391 0.53882317 0.43276450
0.60555418 0.53687334 0.30716409
0.34863919 0.45786490 0.06570371
0.34448686 0.22881100 0.44194647
0.59998003 0.45799138 0.19217438
0.59441264 0.22812343 0.31405752
0.34803254 0.30729042 0.56417360
0.34848812 0.38304041 0.93929538
0.59791822 0.30742097 0.69331464
0.59875918 0.38519581 0.81262588
0.34742234 0.53649336 0.95023466
0.59702638 0.53864248 0.82495152
0.34900227 0.46337413 0.56391439
0.34414998 0.22807182 0.94280104
0.59950075 0.46352396 0.69268112
0.59422891 0.22887605 0.81506827
0.60364801 0.65781783 0.74120727
0.36245465 0.59303774 0.51809296
0.11138477 0.58958065 0.21304498
0.33355734 0.17766178 0.54155978
0.08334438 0.17655843 0.21601454
0.36097634 0.58862089 0.04616629
0.11177865 0.59640411 0.74242713
0.33329505 0.17643868 0.04107087
0.08353899 0.17786401 0.71495469
0.84289312 0.59568889 0.51762579
0.61361123 0.58892244 0.21074557
0.83346814 0.17777340 0.54174042
0.58347798 0.17643062 0.21594093
0.86182004 0.58930992 0.04432905
0.59200052 0.59372369 0.74291933
0.83351382 0.17651257 0.04103466
0.58347744 0.17787863 0.71503183
0.01160662 0.59304771 0.15273284
0.93277215 0.17451324 0.60190764
0.18233793 0.17310477 0.15581935
0.26135889 0.59319460 0.10615777
0.01499017 0.62136605 0.74070415
0.93244183 0.17316873 0.10133382
0.18287992 0.17453618 0.65485696
0.93976943 0.62093626 0.51786579
0.51238535 0.59287842 0.15167483
0.43278343 0.17438527 0.60176479
0.68242545 0.17303570 0.15569396
0.76183846 0.59327345 0.10469588
0.43231085 0.17303529 0.10126751
0.68282981 0.17460119 0.65491806
0.45772191 0.72483289 0.64031321
0.46787188 0.68391551 0.63444620
0.80702673 0.67215368 0.72136443
0.39069298 0.68032273 0.38814487
0.56225073 0.68106209 0.87501009
0.14036183 0.67044301 0.53623669
0.42406427 0.79353452 0.66577077
0.57914181 0.79575855 0.56359300
position of ions in cartesian coordinates (Angst):
6.49757345 7.76733989 0.68742778
6.49875786 9.75256219 4.82057353
0.74905845 7.76808828 2.09425270
0.75062547 9.69993080 3.44712921
6.54025125 13.69248213 4.71408716
0.78953969 13.60385335 3.34608921
6.51157186 11.60401961 0.70112380
6.47013457 5.79641195 4.78986139
0.75895626 11.60546168 2.09324646
0.72307479 5.77980024 3.40541703
2.64722073 16.63985690 5.64728004
6.49689074 7.78366035 6.11491485
6.50676649 9.70283521 10.17674775
0.75089889 7.78654475 7.51145348
0.75833907 9.75983360 8.80047685
6.51394390 13.59795209 10.28194363
0.75728203 13.69165903 8.91459179
6.51157301 11.74858156 6.10322687
6.46977126 5.77743300 10.21631925
0.75614007 11.75442228 7.51293060
0.72268305 5.79675411 8.83189375
2.66451535 7.76578461 0.68812158
2.66891014 9.74984596 4.81751894
4.58086838 7.76493162 2.09223199
4.58548547 9.69687925 3.44337908
2.72341907 13.64634337 4.68998141
4.64042224 13.59696158 3.32881711
2.67165698 11.59597803 0.71204819
2.63983726 5.79491315 4.78948880
4.59770697 11.59918129 2.08264372
4.55504350 5.77749961 3.40352300
2.66700816 7.78249864 6.11409599
2.67049931 9.70095803 10.17938825
4.58190711 7.78580497 7.51363102
4.58835147 9.75554612 8.80663794
2.66233213 13.58733813 10.29794007
4.57507285 13.64176718 8.94021411
2.67443930 11.73550589 6.11128686
2.63725571 5.77619253 10.21738000
4.59403420 11.73930052 7.50676539
4.55363556 5.79656062 8.83310676
4.62581507 16.66002593 8.03265590
2.77752623 15.01939241 5.61470811
0.85355263 14.93183746 2.30882384
2.55608325 4.49949777 5.86902414
0.63867632 4.47155411 2.34100573
2.76619779 14.90753038 0.50031609
0.85657097 15.10464977 8.04587584
2.55407330 4.46852130 0.44509570
0.64016763 4.50461949 7.74814986
6.45917427 15.08653597 5.60964527
4.70216422 14.91516750 2.28390454
6.38694970 4.50232468 5.87098178
4.47125011 4.46831717 2.34020800
6.60421315 14.92498090 0.48040544
4.53655918 15.03676492 8.05120994
6.38729975 4.47039265 0.44470328
4.47124597 4.50498976 7.74898585
0.08894269 15.01964491 1.65520550
7.14792626 4.41975722 6.52302959
1.39727379 4.38408603 1.68865481
2.00281931 15.02336508 1.15045935
0.11487117 15.73684086 8.02720346
7.14539499 4.38570589 1.09818095
1.40142711 4.42033820 7.09685514
7.20154712 15.72595591 5.61224621
3.92646018 15.01535744 1.64373957
3.31646270 4.41651623 6.52148149
5.22949447 4.38233675 1.68729592
5.83804430 15.02536205 1.13461647
3.31284127 4.38232636 1.09746234
5.23259312 4.42198466 7.09751729
3.50756877 18.35726274 6.93924074
3.58534900 17.32098099 6.87565843
6.18432653 17.02309853 7.81761388
2.99391938 17.22998952 4.20642687
4.30858357 17.24871470 9.48271185
1.07560674 16.97977376 5.81133643
3.24964691 20.09721396 7.21513093
4.43802160 20.15354019 6.10780388
--------------------------------------------------------------------------------------------------------
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 2357
Maximum index for augmentation-charges 4214 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) : 0.2088239E+04 (-0.1160630E+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 = 21725.31259772
-Hartree energ DENC = -35909.22538540
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.68560481
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00345273
eigenvalues EBANDS = -537.62435975
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2088.23926300 eV
energy without entropy = 2088.23581027 energy(sigma->0) = 2088.23811209
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.2229516E+04 (-0.2142060E+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 = 21725.31259772
-Hartree energ DENC = -35909.22538540
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.68560481
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00654193
eigenvalues EBANDS = -2767.14389017
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.27717823 eV
energy without entropy = -141.28372016 energy(sigma->0) = -141.27935887
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.3205702E+03 (-0.3169599E+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 = 21725.31259772
-Hartree energ DENC = -35909.22538540
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.68560481
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.00334949
eigenvalues EBANDS = -3087.70419822
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -461.84737769 eV
energy without entropy = -461.84402821 energy(sigma->0) = -461.84626120
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.1351114E+02 (-0.1328642E+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 = 21725.31259772
-Hartree energ DENC = -35909.22538540
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.68560481
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.00520978
eigenvalues EBANDS = -3101.21348288
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.35852265 eV
energy without entropy = -475.35331286 energy(sigma->0) = -475.35678605
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2096
total energy-change (2. order) :-0.4919359E+00 (-0.4916469E+00)
number of electron 325.9999907 magnetization
augmentation part 12.3729676 magnetization
Broyden mixing:
rms(total) = 0.43489E+01 rms(broyden)= 0.43458E+01
rms(prec ) = 0.45580E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21725.31259772
-Hartree energ DENC = -35909.22538540
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.68560481
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.00804870
eigenvalues EBANDS = -3101.70257985
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.85045854 eV
energy without entropy = -475.84240984 energy(sigma->0) = -475.84777564
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) : 0.1717644E+02 (-0.2399443E+02)
number of electron 325.9999882 magnetization
augmentation part 7.8934031 magnetization
Broyden mixing:
rms(total) = 0.41055E+01 rms(broyden)= 0.41035E+01
rms(prec ) = 0.44973E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5408
0.5408
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21725.31259772
-Hartree energ DENC = -36292.91558380
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.14907116
PAW double counting = 19957.68265547 -19289.36822775
entropy T*S EENTRO = 0.05124037
eigenvalues EBANDS = -2721.46764389
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -458.67401651 eV
energy without entropy = -458.72525688 energy(sigma->0) = -458.69109663
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1772
total energy-change (2. order) : 0.8687457E+01 (-0.4161224E+01)
number of electron 325.9999934 magnetization
augmentation part 9.4080842 magnetization
Broyden mixing:
rms(total) = 0.19889E+01 rms(broyden)= 0.19865E+01
rms(prec ) = 0.20864E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7726
1.1538 0.3914
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21725.31259772
-Hartree energ DENC = -36334.47116048
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.53124611
PAW double counting = 23609.88954725 -22939.50942615
entropy T*S EENTRO = -0.02938741
eigenvalues EBANDS = -2671.59185059
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -449.98655933 eV
energy without entropy = -449.95717192 energy(sigma->0) = -449.97676353
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) : 0.4518987E+01 (-0.8305610E+00)
number of electron 325.9999931 magnetization
augmentation part 9.5218357 magnetization
Broyden mixing:
rms(total) = 0.11428E+01 rms(broyden)= 0.11426E+01
rms(prec ) = 0.12458E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1201
0.4300 0.9315 1.9988
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21725.31259772
-Hartree energ DENC = -36377.64053840
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.07446656
PAW double counting = 29046.23546082 -28376.60636027
entropy T*S EENTRO = -0.00744078
eigenvalues EBANDS = -2627.71763198
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.46757212 eV
energy without entropy = -445.46013134 energy(sigma->0) = -445.46509186
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2108
total energy-change (2. order) :-0.1178580E+01 (-0.2635510E+01)
number of electron 325.9999901 magnetization
augmentation part 8.8899818 magnetization
Broyden mixing:
rms(total) = 0.10063E+01 rms(broyden)= 0.99846E+00
rms(prec ) = 0.10461E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9179
2.0057 0.9623 0.4005 0.3031
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21725.31259772
-Hartree energ DENC = -36412.47212136
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.53506988
PAW double counting = 34719.21317211 -34050.66874751
entropy T*S EENTRO = 0.02770364
eigenvalues EBANDS = -2599.47570129
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.64615262 eV
energy without entropy = -446.67385626 energy(sigma->0) = -446.65538717
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) : 0.5258119E+00 (-0.1538984E+00)
number of electron 325.9999902 magnetization
augmentation part 8.8518199 magnetization
Broyden mixing:
rms(total) = 0.90777E+00 rms(broyden)= 0.90750E+00
rms(prec ) = 0.95531E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9674
1.7671 0.9735 0.4393 0.8286 0.8286
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21725.31259772
-Hartree energ DENC = -36412.59205198
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.67845983
PAW double counting = 34865.97509214 -34197.23771202
entropy T*S EENTRO = 0.02837025
eigenvalues EBANDS = -2599.16697090
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.12034075 eV
energy without entropy = -446.14871101 energy(sigma->0) = -446.12979750
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) : 0.1178844E+01 (-0.1699498E+00)
number of electron 325.9999905 magnetization
augmentation part 8.9614684 magnetization
Broyden mixing:
rms(total) = 0.58432E+00 rms(broyden)= 0.58402E+00
rms(prec ) = 0.62272E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0863
1.6698 1.6698 1.3103 0.8891 0.4487 0.5298
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21725.31259772
-Hartree energ DENC = -36406.32976669
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.79668751
PAW double counting = 33972.41816659 -33302.93310379
entropy T*S EENTRO = 0.00326487
eigenvalues EBANDS = -2604.09121738
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.94149696 eV
energy without entropy = -444.94476183 energy(sigma->0) = -444.94258525
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) : 0.2481524E+00 (-0.5358803E+00)
number of electron 325.9999935 magnetization
augmentation part 9.6325381 magnetization
Broyden mixing:
rms(total) = 0.11035E+01 rms(broyden)= 0.10940E+01
rms(prec ) = 0.12063E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9999
2.3520 1.0906 1.0906 0.8371 0.8371 0.4193 0.3729
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21725.31259772
-Hartree energ DENC = -36415.40528320
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.78877733
PAW double counting = 33843.82173236 -33173.87395426
entropy T*S EENTRO = -0.03831616
eigenvalues EBANDS = -2595.18077249
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.69334451 eV
energy without entropy = -444.65502835 energy(sigma->0) = -444.68057246
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) : 0.1425874E+00 (-0.8788822E+00)
number of electron 325.9999907 magnetization
augmentation part 9.0111932 magnetization
Broyden mixing:
rms(total) = 0.37447E+00 rms(broyden)= 0.35502E+00
rms(prec ) = 0.39458E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9220
2.3754 1.1400 1.1400 0.7579 0.7579 0.4726 0.4861 0.2459
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21725.31259772
-Hartree energ DENC = -36416.92520840
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.93872638
PAW double counting = 34678.03970539 -34008.39097337
entropy T*S EENTRO = 0.00459008
eigenvalues EBANDS = -2594.41206909
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.55075709 eV
energy without entropy = -444.55534717 energy(sigma->0) = -444.55228711
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) : 0.2512508E-01 (-0.1135973E-01)
number of electron 325.9999907 magnetization
augmentation part 8.9906463 magnetization
Broyden mixing:
rms(total) = 0.34523E+00 rms(broyden)= 0.34436E+00
rms(prec ) = 0.38542E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9419
2.3466 1.1504 1.1504 0.8640 0.8640 0.6635 0.6635 0.4163 0.3582
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21725.31259772
-Hartree energ DENC = -36419.59765261
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.90173149
PAW double counting = 34684.16068815 -34014.50572645
entropy T*S EENTRO = 0.02102630
eigenvalues EBANDS = -2591.70017081
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.52563200 eV
energy without entropy = -444.54665830 energy(sigma->0) = -444.53264077
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.1337832E+00 (-0.2266055E-02)
number of electron 325.9999912 magnetization
augmentation part 9.0983040 magnetization
Broyden mixing:
rms(total) = 0.12207E+00 rms(broyden)= 0.12068E+00
rms(prec ) = 0.13575E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0218
2.3771 1.5646 1.5646 0.9399 0.9399 0.7324 0.7324 0.5967 0.4234 0.3470
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21725.31259772
-Hartree energ DENC = -36424.10669115
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.90742968
PAW double counting = 34678.93986831 -34009.24924561
entropy T*S EENTRO = -0.02904635
eigenvalues EBANDS = -2587.04863559
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39184879 eV
energy without entropy = -444.36280244 energy(sigma->0) = -444.38216667
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.1002844E-01 (-0.1433193E-02)
number of electron 325.9999913 magnetization
augmentation part 9.1275061 magnetization
Broyden mixing:
rms(total) = 0.70354E-01 rms(broyden)= 0.69673E-01
rms(prec ) = 0.76930E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0772
2.5782 1.7659 1.7659 1.0127 1.0127 0.7324 0.7324 0.7393 0.7393 0.4229
0.3472
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21725.31259772
-Hartree energ DENC = -36428.72738844
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.01201237
PAW double counting = 34760.09016724 -34090.43196161
entropy T*S EENTRO = -0.02777670
eigenvalues EBANDS = -2582.51140201
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.40187723 eV
energy without entropy = -444.37410053 energy(sigma->0) = -444.39261833
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) :-0.1471428E-01 (-0.8498471E-02)
number of electron 325.9999916 magnetization
augmentation part 9.1780823 magnetization
Broyden mixing:
rms(total) = 0.82213E-01 rms(broyden)= 0.80609E-01
rms(prec ) = 0.88714E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1022
2.4978 2.1476 1.5357 1.5357 0.9650 0.9650 0.7886 0.7886 0.6156 0.6156
0.4225 0.3481
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21725.31259772
-Hartree energ DENC = -36435.84525673
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.18908228
PAW double counting = 34868.56126915 -34198.93884722
entropy T*S EENTRO = -0.02073465
eigenvalues EBANDS = -2575.55657625
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41659151 eV
energy without entropy = -444.39585685 energy(sigma->0) = -444.40967996
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.2052897E-02 (-0.4422523E-03)
number of electron 325.9999915 magnetization
augmentation part 9.1621586 magnetization
Broyden mixing:
rms(total) = 0.42303E-01 rms(broyden)= 0.42297E-01
rms(prec ) = 0.46870E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0633
2.6039 1.8782 1.5487 1.5487 1.0164 1.0164 0.7959 0.7959 0.6491 0.5999
0.5999 0.4227 0.3478
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21725.31259772
-Hartree energ DENC = -36437.21896482
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.21844157
PAW double counting = 34880.31696007 -34210.71064737
entropy T*S EENTRO = -0.01855205
eigenvalues EBANDS = -2574.20035373
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41864440 eV
energy without entropy = -444.40009236 energy(sigma->0) = -444.41246039
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) : 0.2702348E-03 (-0.1614609E-03)
number of electron 325.9999915 magnetization
augmentation part 9.1531373 magnetization
Broyden mixing:
rms(total) = 0.21756E-01 rms(broyden)= 0.21675E-01
rms(prec ) = 0.24370E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1102
2.5090 2.1028 1.5448 1.5448 1.3556 0.9804 0.9804 1.0359 0.7413 0.7413
0.6182 0.6182 0.4226 0.3479
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21725.31259772
-Hartree energ DENC = -36437.90628560
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.24746746
PAW double counting = 34896.96546550 -34227.37068648
entropy T*S EENTRO = -0.01906621
eigenvalues EBANDS = -2573.52974077
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41837417 eV
energy without entropy = -444.39930796 energy(sigma->0) = -444.41201877
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.1209361E-02 (-0.6566038E-04)
number of electron 325.9999914 magnetization
augmentation part 9.1454670 magnetization
Broyden mixing:
rms(total) = 0.58403E-02 rms(broyden)= 0.55050E-02
rms(prec ) = 0.67786E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1438
2.6245 2.2668 1.6597 1.6597 1.3594 1.3594 0.9466 0.8814 0.8814 0.7555
0.7555 0.6184 0.6184 0.4226 0.3479
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21725.31259772
-Hartree energ DENC = -36438.95248305
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.27305829
PAW double counting = 34904.40552012 -34234.81608666
entropy T*S EENTRO = -0.02012833
eigenvalues EBANDS = -2572.50393582
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41958353 eV
energy without entropy = -444.39945520 energy(sigma->0) = -444.41287409
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) :-0.1127122E-02 (-0.2673017E-04)
number of electron 325.9999914 magnetization
augmentation part 9.1458719 magnetization
Broyden mixing:
rms(total) = 0.78139E-02 rms(broyden)= 0.78093E-02
rms(prec ) = 0.88325E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1845
3.1116 2.5462 1.8314 1.8314 1.2369 1.2369 0.8611 0.8611 0.9606 0.9606
0.7480 0.7480 0.6239 0.6239 0.4226 0.3479
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21725.31259772
-Hartree energ DENC = -36439.50681748
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.27913448
PAW double counting = 34898.61893400 -34229.02771521
entropy T*S EENTRO = -0.02007600
eigenvalues EBANDS = -2571.95864237
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42071065 eV
energy without entropy = -444.40063466 energy(sigma->0) = -444.41401865
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) :-0.9374646E-03 (-0.1734563E-04)
number of electron 325.9999914 magnetization
augmentation part 9.1485477 magnetization
Broyden mixing:
rms(total) = 0.12463E-01 rms(broyden)= 0.12453E-01
rms(prec ) = 0.13837E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1669
2.9452 2.2929 1.8112 1.8112 1.5398 1.1303 1.1303 0.9671 0.9671 0.8591
0.8591 0.7552 0.7552 0.6217 0.6217 0.4226 0.3479
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21725.31259772
-Hartree energ DENC = -36440.30843157
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.28335330
PAW double counting = 34894.62627587 -34225.03699724
entropy T*S EENTRO = -0.01969052
eigenvalues EBANDS = -2571.16062988
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42164812 eV
energy without entropy = -444.40195760 energy(sigma->0) = -444.41508461
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.1250249E-03 (-0.1516099E-04)
number of electron 325.9999914 magnetization
augmentation part 9.1436018 magnetization
Broyden mixing:
rms(total) = 0.23965E-02 rms(broyden)= 0.20860E-02
rms(prec ) = 0.24516E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1666
2.9601 2.0407 2.0407 1.7716 1.7716 1.0627 1.0627 0.9270 0.9270 1.0144
1.0144 0.9043 0.7454 0.7454 0.6204 0.6204 0.3479 0.4226
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21725.31259772
-Hartree energ DENC = -36440.44650727
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.28773722
PAW double counting = 34896.89366352 -34227.30800309
entropy T*S EENTRO = -0.02078377
eigenvalues EBANDS = -2571.02235169
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42177314 eV
energy without entropy = -444.40098937 energy(sigma->0) = -444.41484522
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1720
total energy-change (2. order) :-0.4696637E-03 (-0.4871329E-05)
number of electron 325.9999914 magnetization
augmentation part 9.1439230 magnetization
Broyden mixing:
rms(total) = 0.20784E-02 rms(broyden)= 0.20778E-02
rms(prec ) = 0.23854E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2560
3.1158 2.7682 2.7682 1.8106 1.8106 1.1040 1.1040 1.0123 1.0123 1.1105
0.9349 0.9349 0.7534 0.7534 0.8606 0.3479 0.4226 0.6204 0.6204
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21725.31259772
-Hartree energ DENC = -36440.86285819
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.29256071
PAW double counting = 34899.52339352 -34229.93898459
entropy T*S EENTRO = -0.02063607
eigenvalues EBANDS = -2570.61019012
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42224281 eV
energy without entropy = -444.40160674 energy(sigma->0) = -444.41536412
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1760
total energy-change (2. order) :-0.4967949E-03 (-0.7561950E-05)
number of electron 325.9999914 magnetization
augmentation part 9.1412691 magnetization
Broyden mixing:
rms(total) = 0.41917E-02 rms(broyden)= 0.41569E-02
rms(prec ) = 0.45604E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2720
3.8884 2.6415 2.1297 2.1297 1.7449 1.7449 1.0227 1.0227 1.0334 1.0334
0.9134 0.9134 0.3479 0.4226 0.7502 0.7502 0.6203 0.6203 0.8812 0.8285
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21725.31259772
-Hartree energ DENC = -36441.46993253
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.30027691
PAW double counting = 34903.20389485 -34233.62130196
entropy T*S EENTRO = -0.02112189
eigenvalues EBANDS = -2570.00902691
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42273960 eV
energy without entropy = -444.40161771 energy(sigma->0) = -444.41569897
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1384
total energy-change (2. order) :-0.1087626E-03 (-0.1736468E-05)
number of electron 325.9999914 magnetization
augmentation part 9.1433817 magnetization
Broyden mixing:
rms(total) = 0.10809E-02 rms(broyden)= 0.10174E-02
rms(prec ) = 0.11514E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3394
5.3093 2.7554 1.9711 1.9711 1.7683 1.7683 1.1292 1.1292 1.2173 0.9666
0.9666 0.9966 0.9966 0.7510 0.7510 0.3479 0.4226 0.9322 0.6201 0.6201
0.7378
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21725.31259772
-Hartree energ DENC = -36441.62565995
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.29661248
PAW double counting = 34899.94816988 -34230.36369191
entropy T*S EENTRO = -0.02069265
eigenvalues EBANDS = -2569.85205814
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42284836 eV
energy without entropy = -444.40215571 energy(sigma->0) = -444.41595081
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1480
total energy-change (2. order) :-0.6427725E-04 (-0.1906463E-05)
number of electron 325.9999914 magnetization
augmentation part 9.1432510 magnetization
Broyden mixing:
rms(total) = 0.94857E-03 rms(broyden)= 0.94603E-03
rms(prec ) = 0.10082E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3063
5.4192 2.7676 2.0831 2.0831 1.7399 1.7399 1.1075 1.1075 1.1148 1.1148
0.9580 0.9580 0.9480 0.9480 0.7507 0.7507 0.6201 0.6201 0.3479 0.4226
0.6806 0.4570
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21725.31259772
-Hartree energ DENC = -36441.72491428
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.29605916
PAW double counting = 34898.35940762 -34228.77413084
entropy T*S EENTRO = -0.02079503
eigenvalues EBANDS = -2569.75301120
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42291264 eV
energy without entropy = -444.40211761 energy(sigma->0) = -444.41598097
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 944
total energy-change (2. order) :-0.9644467E-05 (-0.3712803E-06)
number of electron 325.9999914 magnetization
augmentation part 9.1432510 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21725.31259772
-Hartree energ DENC = -36441.74154837
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.29603688
PAW double counting = 34898.20475551 -34228.61920286
entropy T*S EENTRO = -0.02074853
eigenvalues EBANDS = -2569.73668685
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42292229 eV
energy without entropy = -444.40217376 energy(sigma->0) = -444.41600611
--------------------------------------------------------------------------------------------------------
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 -89.5849 2 -89.6333 3 -89.5852 4 -89.5984 5 -89.7231
6 -89.7442 7 -89.4577 8 -89.9291 9 -89.4636 10 -89.9216
11 -90.5378 12 -89.5588 13 -89.5995 14 -89.5605 15 -89.6379
16 -89.7227 17 -89.7273 18 -89.5735 19 -89.9207 20 -89.5779
21 -89.9296 22 -89.5823 23 -89.6402 24 -89.5835 25 -89.5982
26 -89.8712 27 -89.6988 28 -89.4400 29 -89.9304 30 -89.4447
31 -89.9205 32 -89.5619 33 -89.5985 34 -89.5625 35 -89.6432
36 -89.6834 37 -89.8574 38 -89.6006 39 -89.9200 40 -89.6018
41 -89.9288 42 -90.5278 43 -76.5729 44 -76.5937 45 -76.7224
46 -76.7274 47 -76.5218 48 -76.3183 49 -76.7271 50 -76.7240
51 -76.3064 52 -76.5380 53 -76.7208 54 -76.7250 55 -76.5536
56 -76.5523 57 -76.7267 58 -76.7214 59 -39.8104 60 -40.0286
61 -40.0605 62 -39.7488 63 -40.2590 64 -40.0589 65 -40.0321
66 -40.1805 67 -39.7211 68 -40.0325 69 -40.0593 70 -39.7151
71 -40.0605 72 -40.0289 73 -38.6377 74 -68.4484 75 -80.9028
76 -80.5901 77 -80.5900 78 -80.9528 79 -79.9994 80 -79.7597
E-fermi : -0.5398 XC(G=0): -5.5740 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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3 -24.6291 2.00000
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131 -3.3113 2.00000
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134 -3.2126 2.00000
135 -3.1984 2.00000
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160 -1.1987 2.00003
161 -1.0105 2.00434
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163 -0.4650 0.41344
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178 1.6197 -0.00000
179 1.7690 -0.00000
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183 2.3130 -0.00000
184 2.3193 -0.00000
185 2.3952 -0.00000
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189 2.6397 -0.00000
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200 3.4099 -0.00000
201 3.4179 -0.00000
202 3.4232 -0.00000
203 3.4495 -0.00000
204 3.4519 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2505 2.00000
2 -25.2109 2.00000
3 -24.6286 2.00000
4 -24.6123 2.00000
5 -24.1879 2.00000
6 -21.3054 2.00000
7 -21.3041 2.00000
8 -21.2724 2.00000
9 -21.2710 2.00000
10 -21.1924 2.00000
11 -21.1720 2.00000
12 -20.9340 2.00000
13 -20.6967 2.00000
14 -20.6443 2.00000
15 -20.6110 2.00000
16 -20.6098 2.00000
17 -20.5764 2.00000
18 -20.5708 2.00000
19 -20.5692 2.00000
20 -20.5477 2.00000
21 -20.3893 2.00000
22 -20.3530 2.00000
23 -16.4794 2.00000
24 -11.5873 2.00000
25 -11.5740 2.00000
26 -10.9949 2.00000
27 -10.9454 2.00000
28 -10.7811 2.00000
29 -10.6890 2.00000
30 -10.5851 2.00000
31 -10.5671 2.00000
32 -10.5398 2.00000
33 -10.4043 2.00000
34 -10.3406 2.00000
35 -10.2641 2.00000
36 -10.1267 2.00000
37 -10.0648 2.00000
38 -10.0326 2.00000
39 -9.9934 2.00000
40 -9.5944 2.00000
41 -9.5690 2.00000
42 -9.4302 2.00000
43 -9.3725 2.00000
44 -9.3023 2.00000
45 -9.2418 2.00000
46 -9.1411 2.00000
47 -9.1385 2.00000
48 -9.0971 2.00000
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50 -8.5819 2.00000
51 -8.4619 2.00000
52 -8.4064 2.00000
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55 -8.1205 2.00000
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63 -7.2689 2.00000
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65 -7.1489 2.00000
66 -7.1212 2.00000
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68 -6.9026 2.00000
69 -6.8747 2.00000
70 -6.6234 2.00000
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72 -6.5139 2.00000
73 -6.4255 2.00000
74 -6.4018 2.00000
75 -6.2955 2.00000
76 -6.1525 2.00000
77 -5.9641 2.00000
78 -5.8403 2.00000
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80 -5.7861 2.00000
81 -5.7477 2.00000
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84 -5.6388 2.00000
85 -5.5990 2.00000
86 -5.5015 2.00000
87 -5.4369 2.00000
88 -5.4132 2.00000
89 -5.2462 2.00000
90 -5.2142 2.00000
91 -5.2031 2.00000
92 -5.1818 2.00000
93 -5.1227 2.00000
94 -5.1106 2.00000
95 -5.0999 2.00000
96 -4.9696 2.00000
97 -4.9447 2.00000
98 -4.9202 2.00000
99 -4.8913 2.00000
100 -4.8399 2.00000
101 -4.7768 2.00000
102 -4.7562 2.00000
103 -4.7331 2.00000
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106 -4.6386 2.00000
107 -4.5655 2.00000
108 -4.5091 2.00000
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113 -4.3117 2.00000
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120 -4.0458 2.00000
121 -3.9843 2.00000
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125 -3.7336 2.00000
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128 -3.6462 2.00000
129 -3.5835 2.00000
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133 -3.2356 2.00000
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144 -2.6272 2.00000
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k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
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3 -24.6288 2.00000
4 -24.6127 2.00000
5 -24.1885 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
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 27732.82941-33123.22759 27115.64520 52.19615 -51.41234 -156.51427
Hartree 32144.51956-26855.78039 31153.01723 47.22710 -52.35770 -98.37619
E(xc) -1327.79890 -1329.45193 -1327.27550 0.03834 0.03947 -0.21309
Local -64119.64103 55699.77142-62501.77311 -109.22175 104.59853 229.71552
n-local 898.47316 907.18723 907.89492 -1.45657 0.13190 -0.12951
augment -27.49438 -17.24077 -25.03535 0.42814 0.16218 5.46253
Kinetic 4551.59232 4555.46599 4512.88920 10.32579 -1.43785 18.54535
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9632043 -18.7193856 -20.0807459 -0.4628199 -0.2757950 -1.5096439
in kB -2.2572422 -14.2596266 -15.2966527 -0.3525564 -0.2100888 -1.1499821
external PRESSURE = -10.6045072 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
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length of vectors
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-.412E+02 0.108E+03 0.306E+02 0.465E+02 -.108E+03 -.352E+02 -.527E+01 0.809E+00 0.466E+01 0.974E-04 0.107E-03 0.135E-05
0.984E+01 -.141E+03 -.794E+01 -.104E+02 0.147E+03 0.836E+01 0.491E+00 -.671E+01 -.408E+00 0.395E-04 -.103E-02 0.130E-03
0.863E+01 -.488E+03 -.816E+01 -.853E+01 0.485E+03 0.814E+01 -.691E-01 0.299E+01 0.229E-01 0.200E-03 -.439E-02 0.294E-03
-.207E+03 -.746E+03 -.507E+02 0.248E+03 0.760E+03 0.440E+02 -.411E+02 -.132E+02 0.664E+01 -.202E-04 -.423E-02 0.104E-02
-.540E+02 -.772E+03 0.323E+03 0.647E+02 0.791E+03 -.366E+03 -.107E+02 -.188E+02 0.429E+02 0.571E-03 -.398E-02 -.259E-02
0.508E+02 -.779E+03 -.324E+03 -.607E+02 0.797E+03 0.367E+03 0.982E+01 -.184E+02 -.431E+02 0.101E-03 -.346E-02 0.247E-02
0.204E+03 -.745E+03 0.565E+02 -.245E+03 0.757E+03 -.513E+02 0.409E+02 -.127E+02 -.519E+01 -.186E-03 -.516E-02 -.124E-03
0.193E+03 -.699E+03 -.191E+03 -.205E+03 0.704E+03 0.203E+03 0.120E+02 -.566E+01 -.113E+02 -.197E-02 0.820E-03 0.459E-02
-.206E+03 -.678E+03 0.210E+03 0.218E+03 0.680E+03 -.221E+03 -.123E+02 -.279E+01 0.115E+02 0.189E-02 0.786E-03 -.229E-02
-----------------------------------------------------------------------------------------------
-.754E+02 0.751E+00 0.901E+00 0.256E-12 -.125E-11 0.000E+00 0.754E+02 -.759E+00 -.920E+00 0.213E-02 -.196E-01 0.377E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.49757 7.76734 0.68743 0.000669 0.004245 0.001602
6.49876 9.75256 4.82057 -0.002378 -0.002155 -0.005179
0.74906 7.76809 2.09425 -0.000987 0.001824 0.002276
0.75063 9.69993 3.44713 -0.005130 -0.000114 0.003562
6.54025 13.69248 4.71409 -0.002575 0.013616 0.006391
0.78954 13.60385 3.34609 0.004149 -0.003761 -0.005519
6.51157 11.60402 0.70112 0.000808 -0.012260 0.010463
6.47013 5.79641 4.78986 0.002135 -0.000055 0.001592
0.75896 11.60546 2.09325 0.001479 -0.010990 -0.005921
0.72307 5.77980 3.40542 0.001059 -0.000229 0.000319
2.64722 16.63986 5.64728 -0.020638 0.014988 0.062735
6.49689 7.78366 6.11491 0.003568 0.002570 0.001773
6.50677 9.70284 10.17675 0.003142 0.001120 -0.004968
0.75090 7.78654 7.51145 0.001862 0.000945 0.000096
0.75834 9.75983 8.80048 -0.000168 -0.005891 0.006885
6.51394 13.59795 10.28194 -0.004415 0.003638 0.016625
0.75728 13.69166 8.91459 -0.002061 0.077228 -0.037476
6.51157 11.74858 6.10323 -0.002545 -0.002900 0.000448
6.46977 5.77743 10.21632 0.001270 0.000687 -0.000180
0.75614 11.75442 7.51293 -0.002221 -0.006271 -0.000491
0.72268 5.79675 8.83189 0.001499 0.000737 -0.000467
2.66452 7.76578 0.68812 -0.000048 -0.000354 0.001519
2.66891 9.74985 4.81752 0.002468 -0.014873 -0.015076
4.58087 7.76493 2.09223 0.002030 0.004461 0.000887
4.58549 9.69688 3.44338 0.004340 0.003752 -0.000156
2.72342 13.64634 4.68998 0.000002 0.032887 0.024726
4.64042 13.59696 3.32882 -0.008362 0.007461 0.004276
2.67166 11.59598 0.71205 0.003231 -0.005303 0.006043
2.63984 5.79491 4.78949 0.000823 -0.001085 -0.001083
4.59771 11.59918 2.08264 0.001297 -0.004152 -0.006113
4.55504 5.77750 3.40352 0.001411 0.001033 0.003046
2.66701 7.78250 6.11410 -0.000618 -0.003858 0.002480
2.67050 9.70096 10.17939 -0.001580 -0.000824 -0.002794
4.58191 7.78580 7.51363 0.000794 -0.004338 -0.005788
4.58835 9.75555 8.80664 0.001957 -0.006899 0.009111
2.66233 13.58734 10.29794 0.011249 0.012888 0.008229
4.57507 13.64177 8.94021 0.006924 0.047708 -0.025797
2.67444 11.73551 6.11129 0.003115 -0.003817 0.000183
2.63726 5.77619 10.21738 0.003198 -0.000365 -0.000352
4.59403 11.73930 7.50677 0.002774 -0.005551 0.002207
4.55364 5.79656 8.83311 -0.000369 -0.002299 0.001034
4.62582 16.66003 8.03266 -0.042961 0.002637 -0.023115
2.77753 15.01939 5.61471 0.013705 -0.020768 -0.027836
0.85355 14.93184 2.30882 -0.005862 -0.009718 0.006068
2.55608 4.49950 5.86902 0.001668 0.003962 -0.000392
0.63868 4.47155 2.34101 0.001740 0.004004 0.001099
2.76620 14.90753 0.50032 -0.002224 -0.011595 -0.001341
0.85657 15.10465 8.04588 0.107801 -0.177619 0.047863
2.55407 4.46852 0.44510 0.002065 0.002612 -0.002021
0.64017 4.50462 7.74815 0.001666 0.003397 0.001119
6.45917 15.08654 5.60965 0.014493 0.004712 -0.012605
4.70216 14.91517 2.28390 0.002449 -0.006650 0.005156
6.38695 4.50232 5.87098 0.001722 0.002261 -0.001492
4.47125 4.46832 2.34021 0.001356 0.004123 0.001587
6.60421 14.92498 0.48041 -0.000982 -0.003739 -0.003467
4.53656 15.03676 8.05121 -0.013252 -0.018565 0.024159
6.38730 4.47039 0.44470 0.001729 0.003537 -0.001698
4.47125 4.50499 7.74899 0.001756 0.000841 0.000700
0.08894 15.01964 1.65521 -0.002606 0.011389 -0.001823
7.14793 4.41976 6.52303 0.002115 -0.001659 -0.000521
1.39727 4.38409 1.68865 0.002012 -0.000114 0.000055
2.00282 15.02337 1.15046 0.001237 0.001899 -0.001766
0.11487 15.73684 8.02720 -0.145223 0.107357 0.002636
7.14539 4.38571 1.09818 0.001502 -0.001070 -0.000498
1.40143 4.42034 7.09686 0.002192 -0.000675 0.000087
7.20155 15.72596 5.61225 -0.020666 -0.009219 -0.007022
3.92646 15.01536 1.64374 0.001598 0.006338 0.002879
3.31646 4.41652 6.52148 0.002638 0.000244 0.000282
5.22949 4.38234 1.68730 0.001558 -0.000794 -0.000106
5.83804 15.02536 1.13462 0.003048 0.002970 -0.008705
3.31284 4.38233 1.09746 0.001957 -0.000640 -0.000133
5.23259 4.42198 7.09752 0.002536 -0.001827 -0.000565
3.50757 18.35726 6.93924 -0.022088 0.019303 0.007912
3.58535 17.32098 6.87566 0.034582 -0.078272 0.007307
6.18433 17.02310 7.81761 0.009034 -0.005367 -0.021236
2.99392 17.22999 4.20643 0.056400 -0.000095 -0.048213
4.30858 17.24871 9.48271 -0.007922 -0.020365 0.025162
1.07561 16.97977 5.81134 -0.056805 -0.010573 -0.003486
3.24965 20.09721 7.21513 0.037527 0.005378 -0.037999
4.43802 20.15354 6.10780 -0.004652 0.058918 0.010819
-----------------------------------------------------------------------------------
total drift: -0.038739 -0.027294 -0.015573
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.4229222851 eV
energy without entropy= -444.4021737582 energy(sigma->0) = -444.41600611
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 11.4 %
volume of typ 2: 1.2 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.724 0.925 0.057 1.706
2 0.723 0.924 0.061 1.708
3 0.724 0.925 0.057 1.706
4 0.723 0.931 0.062 1.717
5 0.704 0.925 0.163 1.793
6 0.709 0.928 0.151 1.788
7 0.725 0.940 0.059 1.724
8 0.706 0.915 0.148 1.770
9 0.725 0.940 0.059 1.724
10 0.706 0.917 0.148 1.771
11 0.628 0.956 0.485 2.069
12 0.725 0.926 0.057 1.708
13 0.723 0.931 0.062 1.716
14 0.725 0.926 0.057 1.708
15 0.723 0.923 0.060 1.707
16 0.709 0.929 0.151 1.790
17 0.705 0.924 0.161 1.790
18 0.725 0.920 0.056 1.701
19 0.706 0.917 0.148 1.772
20 0.725 0.919 0.055 1.700
21 0.706 0.915 0.148 1.770
22 0.724 0.926 0.057 1.707
23 0.723 0.925 0.061 1.709
24 0.724 0.926 0.057 1.707
25 0.723 0.931 0.062 1.716
26 0.704 0.918 0.164 1.786
27 0.709 0.929 0.152 1.791
28 0.725 0.941 0.060 1.726
29 0.706 0.915 0.148 1.770
30 0.725 0.940 0.059 1.725
31 0.706 0.917 0.148 1.771
32 0.725 0.926 0.057 1.708
33 0.723 0.931 0.062 1.716
34 0.725 0.926 0.057 1.708
35 0.723 0.924 0.060 1.708
36 0.709 0.931 0.152 1.792
37 0.704 0.919 0.165 1.788
38 0.724 0.922 0.056 1.702
39 0.706 0.917 0.148 1.772
40 0.724 0.921 0.056 1.701
41 0.706 0.916 0.148 1.770
42 0.627 0.955 0.485 2.067
43 1.236 2.975 0.005 4.216
44 1.247 2.934 0.009 4.190
45 1.247 2.932 0.009 4.188
46 1.247 2.931 0.009 4.187
47 1.247 2.935 0.009 4.191
48 1.245 2.941 0.010 4.196
49 1.247 2.931 0.009 4.187
50 1.247 2.932 0.009 4.188
51 1.245 2.940 0.010 4.195
52 1.247 2.935 0.009 4.191
53 1.247 2.932 0.009 4.188
54 1.247 2.931 0.009 4.187
55 1.247 2.933 0.009 4.189
56 1.235 2.977 0.005 4.217
57 1.247 2.931 0.009 4.187
58 1.247 2.932 0.009 4.188
59 0.137 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.137 0.006 0.000 0.143
63 0.148 0.006 0.000 0.155
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.147 0.006 0.000 0.153
67 0.137 0.006 0.000 0.143
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.136 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 0.145 0.004 0.000 0.149
74 0.959 2.263 0.008 3.230
75 1.472 3.754 0.005 5.231
76 1.474 3.751 0.006 5.230
77 1.474 3.750 0.006 5.230
78 1.472 3.755 0.005 5.232
79 1.503 3.555 0.004 5.063
80 1.505 3.544 0.004 5.053
--------------------------------------------------
tot 61.82 110.39 5.00 177.22
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): 776.509
User time (sec): 774.745
System time (sec): 1.764
Elapsed time (sec): 776.933
Maximum memory used (kb): 1588484.
Average memory used (kb): N/A
Minor page faults: 169519
Major page faults: 0
Voluntary context switches: 9565