iterations/neb0_image09_iter49_OUTCAR.out output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.19 19:11:03
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 0.850 0.308 0.063- 13 2.36 24 2.38 3 2.38 19 2.38
2 0.850 0.385 0.444- 12 2.35 25 2.35 4 2.35 18 2.36
3 0.100 0.308 0.193- 4 2.35 22 2.38 1 2.38 10 2.38
4 0.100 0.384 0.318- 9 2.34 2 2.35 3 2.35 23 2.36
5 0.860 0.543 0.440- 51 1.64 6 2.37 18 2.38 27 2.38
6 0.104 0.538 0.305- 44 1.68 9 2.35 26 2.37 5 2.37
7 0.848 0.459 0.066- 13 2.34 16 2.35 9 2.36 30 2.37
8 0.846 0.230 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.100 0.459 0.193- 4 2.34 6 2.35 7 2.36 28 2.36
10 0.096 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38
11 0.351 0.659 0.518- 76 1.62 80 1.70 43 1.71 74 1.73 78 1.77
12 0.850 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.850 0.385 0.939- 7 2.34 35 2.35 1 2.36 15 2.36
14 0.100 0.310 0.695- 15 2.37 32 2.37 12 2.37 21 2.39
15 0.101 0.388 0.813- 13 2.36 33 2.36 14 2.37 20 2.39
16 0.852 0.538 0.951- 55 1.67 7 2.35 17 2.39 37 2.40
17 0.103 0.543 0.821- 48 1.60 16 2.39 20 2.40 36 2.40
18 0.851 0.464 0.560- 2 2.36 20 2.38 5 2.38 40 2.38
19 0.846 0.229 0.943- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.101 0.467 0.690- 18 2.38 38 2.38 15 2.39 17 2.40
21 0.096 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.350 0.308 0.063- 33 2.36 24 2.38 3 2.38 39 2.38
23 0.350 0.385 0.444- 25 2.35 32 2.35 4 2.36 38 2.37
24 0.600 0.308 0.192- 25 2.36 22 2.38 1 2.38 31 2.38
25 0.601 0.384 0.318- 30 2.34 2 2.35 23 2.35 24 2.36
26 0.353 0.541 0.435- 43 1.62 6 2.37 27 2.37 38 2.37
27 0.608 0.542 0.311- 52 1.67 26 2.37 5 2.38 30 2.38
28 0.354 0.459 0.069- 33 2.34 36 2.34 9 2.36 30 2.37
29 0.346 0.230 0.442- 45 1.69 10 2.37 31 2.37 32 2.39
30 0.603 0.461 0.199- 25 2.34 7 2.37 28 2.37 27 2.38
31 0.596 0.230 0.314- 54 1.69 8 2.37 29 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 0.351 0.385 0.940- 28 2.34 35 2.36 22 2.36 15 2.36
34 0.599 0.309 0.694- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.600 0.387 0.812- 13 2.35 33 2.36 34 2.36 40 2.38
36 0.354 0.537 0.953- 47 1.67 28 2.34 37 2.39 17 2.40
37 0.601 0.542 0.819- 56 1.62 40 2.39 36 2.39 16 2.40
38 0.351 0.464 0.560- 23 2.37 26 2.37 40 2.38 20 2.38
39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.601 0.465 0.691- 35 2.38 38 2.38 18 2.38 37 2.39
41 0.596 0.230 0.815- 58 1.69 39 2.36 19 2.36 34 2.39
42 0.589 0.663 0.745- 75 1.59 77 1.60 56 1.66 74 1.68
43 0.337 0.592 0.524- 26 1.62 11 1.71
44 0.113 0.589 0.208- 59 1.01 6 1.68
45 0.335 0.178 0.540- 68 1.00 29 1.69
46 0.085 0.177 0.216- 61 1.00 10 1.69
47 0.364 0.589 0.047- 62 1.01 36 1.67
48 0.110 0.604 0.781- 63 1.01 17 1.60
49 0.335 0.178 0.041- 71 1.00 39 1.69
50 0.085 0.180 0.714- 65 1.01 21 1.69
51 0.875 0.591 0.540- 66 0.99 5 1.64
52 0.617 0.591 0.210- 67 1.01 27 1.67
53 0.835 0.179 0.541- 60 1.01 8 1.69
54 0.585 0.178 0.216- 69 1.00 31 1.69
55 0.861 0.590 0.044- 70 1.02 16 1.67
56 0.595 0.597 0.744- 37 1.62 42 1.66
57 0.835 0.178 0.041- 64 1.00 19 1.69
58 0.585 0.179 0.714- 72 1.01 41 1.69
59 0.013 0.594 0.149- 44 1.01
60 0.934 0.175 0.601- 53 1.01
61 0.184 0.174 0.156- 46 1.00
62 0.264 0.594 0.107- 47 1.01
63 0.110 0.626 0.703- 48 1.01
64 0.934 0.174 0.101- 57 1.00
65 0.185 0.176 0.654- 50 1.01
66 0.951 0.622 0.532- 51 0.99
67 0.515 0.596 0.152- 52 1.01
68 0.434 0.175 0.601- 45 1.00
69 0.684 0.174 0.156- 54 1.00
70 0.762 0.595 0.106- 55 1.02
71 0.434 0.174 0.101- 49 1.00
72 0.684 0.176 0.654- 58 1.01
73 0.438 0.753 0.653- 79 0.99
74 0.443 0.689 0.646- 42 1.68 11 1.73
75 0.785 0.681 0.720- 42 1.59
76 0.266 0.683 0.392- 11 1.62
77 0.546 0.679 0.884- 42 1.60
78 0.141 0.662 0.586- 11 1.77
79 0.437 0.792 0.660- 73 0.99
80 0.553 0.659 0.453- 11 1.70
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)
0.849602020 0.307946470 0.062571970
0.850228190 0.385266840 0.444355190
0.099534660 0.307643210 0.192562210
0.099726630 0.383591900 0.317824900
0.860209000 0.542752410 0.439607510
0.104200820 0.537920240 0.305148050
0.848289430 0.458956680 0.066323450
0.845901570 0.229983150 0.442246110
0.099629200 0.458719230 0.192707260
0.095645700 0.229201660 0.313639650
0.350899480 0.659255670 0.517726000
0.850111770 0.308206930 0.565176660
0.849619300 0.384582240 0.938812810
0.099906180 0.309591030 0.694632430
0.100685410 0.388280330 0.812951910
0.852296600 0.537619660 0.951081200
0.103463370 0.543385420 0.820646610
0.851206400 0.464308230 0.560453600
0.845967340 0.229286960 0.942571730
0.101311800 0.466807650 0.690479040
0.096174420 0.230478650 0.814954590
0.349557110 0.307980160 0.062664090
0.350035960 0.385320040 0.443884790
0.599608150 0.308128940 0.192482030
0.600525980 0.384025000 0.318283760
0.352829620 0.541112040 0.434678830
0.607912190 0.541648540 0.311163740
0.353596430 0.458846640 0.068773080
0.345533690 0.229731450 0.442086190
0.602642230 0.460831400 0.198696810
0.595809220 0.229703750 0.313873880
0.349120770 0.308084340 0.564649550
0.350972690 0.384813480 0.939700890
0.599385700 0.308725580 0.693566340
0.600055090 0.386823410 0.812307480
0.353794830 0.537107680 0.953440790
0.600861720 0.541697070 0.818800080
0.351493220 0.464318080 0.560273440
0.346223290 0.229281140 0.942709190
0.601231480 0.465049970 0.690860330
0.595995010 0.229989820 0.814604590
0.588616100 0.662877850 0.745090170
0.336858460 0.591956480 0.524164920
0.112993360 0.589485060 0.208395450
0.334883550 0.178172930 0.540356600
0.084587850 0.177465630 0.215918040
0.364029940 0.589364580 0.046835410
0.109652620 0.604360350 0.780655570
0.334861320 0.177785610 0.041064640
0.084966840 0.179962080 0.713864400
0.875014680 0.590906640 0.539565170
0.616828570 0.591382520 0.209898540
0.834621860 0.178530070 0.540757910
0.585019700 0.178067710 0.215856690
0.861370320 0.590064890 0.044152910
0.595021280 0.597210720 0.744158070
0.834874210 0.177782650 0.040895430
0.584793190 0.179193220 0.714301090
0.012651320 0.594329660 0.149002770
0.933765730 0.175304670 0.600997760
0.183583200 0.173898180 0.155797820
0.263615320 0.594169120 0.106794970
0.110454160 0.625985850 0.702813430
0.933883210 0.174086760 0.100979990
0.184530490 0.176054210 0.654156070
0.950571690 0.622284260 0.531750670
0.514852080 0.595616930 0.151677660
0.433924840 0.174728130 0.600566430
0.684009100 0.174432480 0.155743170
0.762475540 0.594649460 0.105682380
0.433852310 0.174251320 0.101212310
0.684118100 0.175607150 0.654284920
0.438287740 0.752655560 0.652734230
0.443479400 0.689032330 0.645680150
0.784845520 0.680690150 0.719532980
0.266110430 0.682799870 0.392332380
0.545674600 0.679284600 0.884231870
0.141048450 0.662002310 0.585740990
0.436633540 0.791630450 0.659830370
0.552888370 0.659368760 0.452804250
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)
0.84960202 0.30794647 0.06257197
0.85022819 0.38526684 0.44435519
0.09953466 0.30764321 0.19256221
0.09972663 0.38359190 0.31782490
0.86020900 0.54275241 0.43960751
0.10420082 0.53792024 0.30514805
0.84828943 0.45895668 0.06632345
0.84590157 0.22998315 0.44224611
0.09962920 0.45871923 0.19270726
0.09564570 0.22920166 0.31363965
0.35089948 0.65925567 0.51772600
0.85011177 0.30820693 0.56517666
0.84961930 0.38458224 0.93881281
0.09990618 0.30959103 0.69463243
0.10068541 0.38828033 0.81295191
0.85229660 0.53761966 0.95108120
0.10346337 0.54338542 0.82064661
0.85120640 0.46430823 0.56045360
0.84596734 0.22928696 0.94257173
0.10131180 0.46680765 0.69047904
0.09617442 0.23047865 0.81495459
0.34955711 0.30798016 0.06266409
0.35003596 0.38532004 0.44388479
0.59960815 0.30812894 0.19248203
0.60052598 0.38402500 0.31828376
0.35282962 0.54111204 0.43467883
0.60791219 0.54164854 0.31116374
0.35359643 0.45884664 0.06877308
0.34553369 0.22973145 0.44208619
0.60264223 0.46083140 0.19869681
0.59580922 0.22970375 0.31387388
0.34912077 0.30808434 0.56464955
0.35097269 0.38481348 0.93970089
0.59938570 0.30872558 0.69356634
0.60005509 0.38682341 0.81230748
0.35379483 0.53710768 0.95344079
0.60086172 0.54169707 0.81880008
0.35149322 0.46431808 0.56027344
0.34622329 0.22928114 0.94270919
0.60123148 0.46504997 0.69086033
0.59599501 0.22998982 0.81460459
0.58861610 0.66287785 0.74509017
0.33685846 0.59195648 0.52416492
0.11299336 0.58948506 0.20839545
0.33488355 0.17817293 0.54035660
0.08458785 0.17746563 0.21591804
0.36402994 0.58936458 0.04683541
0.10965262 0.60436035 0.78065557
0.33486132 0.17778561 0.04106464
0.08496684 0.17996208 0.71386440
0.87501468 0.59090664 0.53956517
0.61682857 0.59138252 0.20989854
0.83462186 0.17853007 0.54075791
0.58501970 0.17806771 0.21585669
0.86137032 0.59006489 0.04415291
0.59502128 0.59721072 0.74415807
0.83487421 0.17778265 0.04089543
0.58479319 0.17919322 0.71430109
0.01265132 0.59432966 0.14900277
0.93376573 0.17530467 0.60099776
0.18358320 0.17389818 0.15579782
0.26361532 0.59416912 0.10679497
0.11045416 0.62598585 0.70281343
0.93388321 0.17408676 0.10097999
0.18453049 0.17605421 0.65415607
0.95057169 0.62228426 0.53175067
0.51485208 0.59561693 0.15167766
0.43392484 0.17472813 0.60056643
0.68400910 0.17443248 0.15574317
0.76247554 0.59464946 0.10568238
0.43385231 0.17425132 0.10121231
0.68411810 0.17560715 0.65428492
0.43828774 0.75265556 0.65273423
0.44347940 0.68903233 0.64568015
0.78484552 0.68069015 0.71953298
0.26611043 0.68279987 0.39233238
0.54567460 0.67928460 0.88423187
0.14104845 0.66200231 0.58574099
0.43663354 0.79163045 0.65983037
0.55288837 0.65936876 0.45280425
position of ions in cartesian coordinates (Angst):
6.51058524 7.79911389 0.67810871
6.51538364 9.75734504 4.81559273
0.76274405 7.79143347 2.08684674
0.76421514 9.71492518 3.44435108
6.59186759 13.74585609 4.76414088
0.79850130 13.62347558 3.30696876
6.50052673 11.62362867 0.71876447
6.48222832 5.82459925 4.79273608
0.76346852 11.61761496 2.08841868
0.73294256 5.80480708 3.39899443
2.68897781 16.69644095 5.61073127
6.51449150 7.80571035 6.12496641
6.51071766 9.74000673 10.17415851
0.76559105 7.84076434 7.52791225
0.77156237 9.83366529 8.81017122
6.53123408 13.61586303 10.30711425
0.79285015 13.76188782 8.89356068
6.52287976 11.75916309 6.07378138
6.48273232 5.80696741 10.21489491
0.77636245 11.82246391 7.48290088
0.73699420 5.83714839 8.83187478
2.67869109 7.79996713 0.67910704
2.68236057 9.75869240 4.81049488
4.59485721 7.80373516 2.08597780
4.60189064 9.72589396 3.44932386
2.70376866 13.70431175 4.71072750
4.65849190 13.71789925 3.37216235
2.70964480 11.62084177 0.74531175
2.64785922 5.81822465 4.79100298
4.61810767 11.67110820 2.15332899
4.56574563 5.81752311 3.40153284
2.67534737 7.80260561 6.11925398
2.68953882 9.74586316 10.18378287
4.59315256 7.81884578 7.51635875
4.59828216 9.79676705 8.80318736
2.71116516 13.60289653 10.33268574
4.60446345 13.71912833 8.87354935
2.69352769 11.75941256 6.07182894
2.65314369 5.80682001 10.21638460
4.60729695 11.77794855 7.48703302
4.56716936 5.82476818 8.82808174
4.51062404 16.78817700 8.07473590
2.58138006 14.99200820 5.68051152
0.86587942 14.92941653 2.25843567
2.56624613 4.51244326 5.85598497
0.64820515 4.49453004 2.33995994
2.78959783 14.92636523 0.50756752
0.84027899 15.30615110 8.46016738
2.56607578 4.50263392 0.44502818
0.65110939 4.55775563 7.73633411
6.70532499 14.96541975 5.84740803
4.72681901 14.97747198 2.27472505
6.39579078 4.52148826 5.86033407
4.48306446 4.50977844 2.33929507
6.60076690 14.94410142 0.47849657
4.55970757 15.12507814 8.06463449
6.39772456 4.50255895 0.44319441
4.48132869 4.53828333 7.74106663
0.09694833 15.05211184 1.61478176
7.15554017 4.43980113 6.51316898
1.40681642 4.40418009 1.68842148
2.02011056 15.04804597 1.15736486
0.84642127 15.85384283 7.61657187
7.15644043 4.40895610 1.09434641
1.41407560 4.45878413 7.08925941
7.28432592 15.76009563 5.76272027
3.94536297 15.08471349 1.64377024
3.32520944 4.42519957 6.50849455
5.24163013 4.41771187 1.68782923
5.84292631 15.06021115 1.14530743
3.32465364 4.41312378 1.09686412
5.24246541 4.44746180 7.09065579
3.35864278 19.06190524 7.07385056
3.39842699 17.45057060 6.99740366
6.01434970 17.23929488 7.79776598
2.03923084 17.29272607 4.25180801
4.18155903 17.20369764 9.58265068
1.08086838 16.76600290 6.34782740
3.34596648 20.04899110 7.15075328
4.23683887 16.69930509 4.90715739
--------------------------------------------------------------------------------------------------------
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 810215. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9200. 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 2352
Maximum index for augmentation-charges 4215 (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) : 0.2096940E+04 (-0.1161137E+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 = 24121.11298426
-Hartree energ DENC = -38295.47187878
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.25683977
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00286695
eigenvalues EBANDS = -539.04780817
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2096.94035693 eV
energy without entropy = 2096.93748998 energy(sigma->0) = 2096.93940128
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) :-0.2239858E+04 (-0.2149871E+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 = 24121.11298426
-Hartree energ DENC = -38295.47187878
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.25683977
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01495398
eigenvalues EBANDS = -2778.91763055
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.91737843 eV
energy without entropy = -142.93233240 energy(sigma->0) = -142.92236308
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) :-0.3235395E+03 (-0.3201993E+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 = 24121.11298426
-Hartree energ DENC = -38295.47187878
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.25683977
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01515299
eigenvalues EBANDS = -3102.42699658
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -466.45685143 eV
energy without entropy = -466.44169843 energy(sigma->0) = -466.45180043
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.1275125E+02 (-0.1270305E+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 = 24121.11298426
-Hartree energ DENC = -38295.47187878
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.25683977
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01584063
eigenvalues EBANDS = -3115.17755793
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -479.20810042 eV
energy without entropy = -479.19225978 energy(sigma->0) = -479.20282020
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2088
total energy-change (2. order) :-0.4586015E+00 (-0.4583514E+00)
number of electron 325.9999788 magnetization
augmentation part 12.2041475 magnetization
Broyden mixing:
rms(total) = 0.42730E+01 rms(broyden)= 0.42697E+01
rms(prec ) = 0.44561E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24121.11298426
-Hartree energ DENC = -38295.47187878
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.25683977
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01586257
eigenvalues EBANDS = -3115.63613745
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -479.66670187 eV
energy without entropy = -479.65083930 energy(sigma->0) = -479.66141435
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.3251333E+02 (-0.1425655E+02)
number of electron 325.9999822 magnetization
augmentation part 9.4462766 magnetization
Broyden mixing:
rms(total) = 0.27119E+01 rms(broyden)= 0.27100E+01
rms(prec ) = 0.27729E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9091
0.9091
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24121.11298426
-Hartree energ DENC = -38700.58695268
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.48656351
PAW double counting = 19907.20026322 -19238.21880455
entropy T*S EENTRO = 0.01021813
eigenvalues EBANDS = -2698.03952297
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.15337687 eV
energy without entropy = -447.16359500 energy(sigma->0) = -447.15678291
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.1926693E+01 (-0.7513369E+01)
number of electron 325.9999828 magnetization
augmentation part 9.1046309 magnetization
Broyden mixing:
rms(total) = 0.13669E+01 rms(broyden)= 0.13651E+01
rms(prec ) = 0.14340E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9948
1.1975 0.7921
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24121.11298426
-Hartree energ DENC = -38755.63268466
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.50059721
PAW double counting = 26898.28775269 -26229.34034976
entropy T*S EENTRO = -0.01438402
eigenvalues EBANDS = -2648.87586012
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -449.08007019 eV
energy without entropy = -449.06568617 energy(sigma->0) = -449.07527552
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2424
total energy-change (2. order) : 0.2827237E+01 (-0.8208939E+00)
number of electron 325.9999826 magnetization
augmentation part 9.0862801 magnetization
Broyden mixing:
rms(total) = 0.85550E+00 rms(broyden)= 0.85379E+00
rms(prec ) = 0.90757E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0536
1.4665 1.1557 0.5386
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24121.11298426
-Hartree energ DENC = -38763.44333769
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.05275374
PAW double counting = 30840.19765036 -30170.83243512
entropy T*S EENTRO = -0.02409942
eigenvalues EBANDS = -2641.19822324
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.25283289 eV
energy without entropy = -446.22873348 energy(sigma->0) = -446.24479975
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.5548392E+00 (-0.1450451E+01)
number of electron 325.9999824 magnetization
augmentation part 9.4110760 magnetization
Broyden mixing:
rms(total) = 0.48382E+00 rms(broyden)= 0.48089E+00
rms(prec ) = 0.56086E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1425
2.1830 0.9657 0.9657 0.4556
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24121.11298426
-Hartree energ DENC = -38782.82901454
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.75824470
PAW double counting = 33196.35223707 -32526.86537653
entropy T*S EENTRO = -0.00683291
eigenvalues EBANDS = -2624.21178831
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.80767206 eV
energy without entropy = -446.80083915 energy(sigma->0) = -446.80539442
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2072
total energy-change (2. order) : 0.7967025E+00 (-0.6191706E-01)
number of electron 325.9999824 magnetization
augmentation part 9.1964544 magnetization
Broyden mixing:
rms(total) = 0.34000E+00 rms(broyden)= 0.33758E+00
rms(prec ) = 0.37509E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1334
2.2615 1.0812 1.0812 0.8378 0.4055
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24121.11298426
-Hartree energ DENC = -38809.06623706
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.50511814
PAW double counting = 34960.75220679 -34291.52075513
entropy T*S EENTRO = -0.04902824
eigenvalues EBANDS = -2599.62713254
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.01096957 eV
energy without entropy = -445.96194134 energy(sigma->0) = -445.99462683
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.1170845E+00 (-0.2538463E+00)
number of electron 325.9999826 magnetization
augmentation part 9.3248811 magnetization
Broyden mixing:
rms(total) = 0.41333E+00 rms(broyden)= 0.41080E+00
rms(prec ) = 0.48243E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0998
2.3128 1.4892 0.9497 0.9497 0.5520 0.3452
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24121.11298426
-Hartree energ DENC = -38814.40236528
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.94111373
PAW double counting = 35021.99080607 -34352.70305746
entropy T*S EENTRO = 0.01470694
eigenvalues EBANDS = -2594.96411657
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.12805409 eV
energy without entropy = -446.14276104 energy(sigma->0) = -446.13295641
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) : 0.1150672E+00 (-0.2080675E+00)
number of electron 325.9999825 magnetization
augmentation part 9.1317771 magnetization
Broyden mixing:
rms(total) = 0.30742E+00 rms(broyden)= 0.30408E+00
rms(prec ) = 0.34643E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2020
2.3439 2.3439 0.9721 0.9721 0.9535 0.5163 0.3122
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24121.11298426
-Hartree energ DENC = -38812.93847433
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.14456798
PAW double counting = 35024.37209241 -34355.04549108
entropy T*S EENTRO = -0.04957780
eigenvalues EBANDS = -2596.49096251
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.01298687 eV
energy without entropy = -445.96340907 energy(sigma->0) = -445.99646093
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.3577402E-01 (-0.1591225E+00)
number of electron 325.9999825 magnetization
augmentation part 9.3216209 magnetization
Broyden mixing:
rms(total) = 0.34946E+00 rms(broyden)= 0.34726E+00
rms(prec ) = 0.40446E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1373
2.3982 2.3982 0.9620 0.9620 0.9121 0.6961 0.4760 0.2941
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24121.11298426
-Hartree energ DENC = -38810.45095356
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.88127330
PAW double counting = 34711.01516521 -34041.53110371
entropy T*S EENTRO = -0.01877521
eigenvalues EBANDS = -2598.93922539
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.04876088 eV
energy without entropy = -446.02998567 energy(sigma->0) = -446.04250248
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) : 0.8708873E-01 (-0.3527128E-01)
number of electron 325.9999825 magnetization
augmentation part 9.2341101 magnetization
Broyden mixing:
rms(total) = 0.32148E-01 rms(broyden)= 0.25484E-01
rms(prec ) = 0.30143E-01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1298
2.4499 2.4499 1.1427 0.9520 0.9520 0.7262 0.7262 0.4762 0.2934
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24121.11298426
-Hartree energ DENC = -38809.50449830
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.97794761
PAW double counting = 34706.32855526 -34036.84289535
entropy T*S EENTRO = -0.07601492
eigenvalues EBANDS = -2599.83962493
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.96167216 eV
energy without entropy = -445.88565723 energy(sigma->0) = -445.93633385
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) :-0.9775584E-02 (-0.1971573E-02)
number of electron 325.9999825 magnetization
augmentation part 9.2209358 magnetization
Broyden mixing:
rms(total) = 0.55473E-01 rms(broyden)= 0.54985E-01
rms(prec ) = 0.62874E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1240
2.5803 2.5803 1.2216 0.9003 0.9003 0.8166 0.8166 0.6500 0.4800 0.2937
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24121.11298426
-Hartree energ DENC = -38809.83916416
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.03024208
PAW double counting = 34706.55270532 -34037.06395297
entropy T*S EENTRO = -0.07843878
eigenvalues EBANDS = -2599.56769770
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.97144774 eV
energy without entropy = -445.89300896 energy(sigma->0) = -445.94530148
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.1750732E-03 (-0.7011167E-03)
number of electron 325.9999825 magnetization
augmentation part 9.2374003 magnetization
Broyden mixing:
rms(total) = 0.18198E-01 rms(broyden)= 0.17831E-01
rms(prec ) = 0.22624E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1397
2.9100 2.3387 1.6680 0.9815 0.9815 0.8763 0.7116 0.7116 0.5917 0.4726
0.2936
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24121.11298426
-Hartree energ DENC = -38809.81377484
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.04559546
PAW double counting = 34664.26197593 -33994.76075304
entropy T*S EENTRO = -0.07776119
eigenvalues EBANDS = -2599.62176360
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.97162281 eV
energy without entropy = -445.89386162 energy(sigma->0) = -445.94570242
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.2047387E-02 (-0.2558846E-03)
number of electron 325.9999825 magnetization
augmentation part 9.2266765 magnetization
Broyden mixing:
rms(total) = 0.18007E-01 rms(broyden)= 0.17903E-01
rms(prec ) = 0.21352E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1689
3.0259 2.2636 2.2636 0.8719 0.8719 0.9490 0.9490 0.7444 0.7444 0.5676
0.4819 0.2938
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24121.11298426
-Hartree energ DENC = -38809.87984641
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.08665168
PAW double counting = 34657.34947808 -33987.85396583
entropy T*S EENTRO = -0.07859205
eigenvalues EBANDS = -2599.59225414
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.97367020 eV
energy without entropy = -445.89507815 energy(sigma->0) = -445.94747285
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) :-0.3055678E-02 (-0.5113414E-03)
number of electron 325.9999825 magnetization
augmentation part 9.2396484 magnetization
Broyden mixing:
rms(total) = 0.36690E-01 rms(broyden)= 0.36507E-01
rms(prec ) = 0.42865E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2115
3.4157 2.2622 2.2622 1.2367 0.9541 0.9541 0.9137 0.9137 0.7271 0.7271
0.6063 0.4834 0.2938
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24121.11298426
-Hartree energ DENC = -38809.76516404
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.08639309
PAW double counting = 34649.48837800 -33979.99884481
entropy T*S EENTRO = -0.07770315
eigenvalues EBANDS = -2599.70464344
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.97672588 eV
energy without entropy = -445.89902273 energy(sigma->0) = -445.95082483
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2192
total energy-change (2. order) :-0.2134867E-02 (-0.7379988E-03)
number of electron 325.9999825 magnetization
augmentation part 9.2218704 magnetization
Broyden mixing:
rms(total) = 0.34676E-01 rms(broyden)= 0.34352E-01
rms(prec ) = 0.39641E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2383
3.2084 2.5286 2.5286 1.7730 0.9157 0.9157 0.9751 0.9751 0.7816 0.7816
0.2938 0.5978 0.5694 0.4924
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24121.11298426
-Hartree energ DENC = -38809.06491541
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.07883167
PAW double counting = 34640.81192152 -33971.31958757
entropy T*S EENTRO = -0.07806452
eigenvalues EBANDS = -2600.40190492
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.97886074 eV
energy without entropy = -445.90079623 energy(sigma->0) = -445.95283924
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.1202070E-02 (-0.9043886E-04)
number of electron 325.9999825 magnetization
augmentation part 9.2297207 magnetization
Broyden mixing:
rms(total) = 0.12099E-01 rms(broyden)= 0.12069E-01
rms(prec ) = 0.13761E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2756
3.7503 2.8167 2.3540 1.8933 0.9823 0.9823 1.0151 1.0151 0.8065 0.8065
0.6930 0.6930 0.2938 0.5433 0.4892
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24121.11298426
-Hartree energ DENC = -38808.76745600
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.06592918
PAW double counting = 34644.14915987 -33974.65411533
entropy T*S EENTRO = -0.07796639
eigenvalues EBANDS = -2600.69047261
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.98006281 eV
energy without entropy = -445.90209642 energy(sigma->0) = -445.95407402
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.9934740E-03 (-0.5471334E-04)
number of electron 325.9999825 magnetization
augmentation part 9.2325918 magnetization
Broyden mixing:
rms(total) = 0.29700E-02 rms(broyden)= 0.27926E-02
rms(prec ) = 0.31690E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3279
4.8823 2.6767 2.4507 1.7626 1.1223 1.1223 1.0350 1.0350 0.8272 0.8272
0.2938 0.7510 0.7510 0.6817 0.4903 0.5379
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24121.11298426
-Hartree energ DENC = -38808.78027381
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.07441402
PAW double counting = 34645.27957669 -33975.78577036
entropy T*S EENTRO = -0.07815638
eigenvalues EBANDS = -2600.68570491
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.98105629 eV
energy without entropy = -445.90289991 energy(sigma->0) = -445.95500416
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) :-0.5543052E-03 (-0.2111835E-04)
number of electron 325.9999825 magnetization
augmentation part 9.2323953 magnetization
Broyden mixing:
rms(total) = 0.67788E-02 rms(broyden)= 0.67535E-02
rms(prec ) = 0.76583E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3306
5.2483 2.9436 2.3744 1.7035 1.2638 0.9185 0.9185 0.8881 0.8881 1.0235
0.8485 0.8485 0.2938 0.7150 0.7150 0.5385 0.4905
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24121.11298426
-Hartree energ DENC = -38808.77819715
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.07880209
PAW double counting = 34647.92691356 -33978.43436751
entropy T*S EENTRO = -0.07826679
eigenvalues EBANDS = -2600.69135327
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.98161059 eV
energy without entropy = -445.90334381 energy(sigma->0) = -445.95552166
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1488
total energy-change (2. order) :-0.2185168E-03 (-0.3300585E-05)
number of electron 325.9999825 magnetization
augmentation part 9.2330073 magnetization
Broyden mixing:
rms(total) = 0.66853E-02 rms(broyden)= 0.66840E-02
rms(prec ) = 0.76412E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3573
5.8110 2.7795 2.3128 1.7978 1.7978 1.0168 1.0168 0.9385 0.9385 0.8255
0.8255 0.8370 0.8370 0.2938 0.6882 0.6882 0.4905 0.5357
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24121.11298426
-Hartree energ DENC = -38808.69067947
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.07448331
PAW double counting = 34648.55188379 -33979.05875448
entropy T*S EENTRO = -0.07829136
eigenvalues EBANDS = -2600.77532937
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.98182911 eV
energy without entropy = -445.90353775 energy(sigma->0) = -445.95573199
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1600
total energy-change (2. order) :-0.1164263E-03 (-0.7264698E-05)
number of electron 325.9999825 magnetization
augmentation part 9.2316627 magnetization
Broyden mixing:
rms(total) = 0.77988E-03 rms(broyden)= 0.63432E-03
rms(prec ) = 0.78622E-03
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3910
6.2656 2.8344 2.3085 2.3085 1.6845 1.0177 1.0177 0.9440 0.9440 0.9856
0.9856 0.8367 0.8367 0.2938 0.7236 0.7236 0.6893 0.4904 0.5388
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24121.11298426
-Hartree energ DENC = -38808.63902800
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.07395557
PAW double counting = 34647.67255742 -33978.17964139
entropy T*S EENTRO = -0.07833510
eigenvalues EBANDS = -2600.82631250
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.98194554 eV
energy without entropy = -445.90361043 energy(sigma->0) = -445.95583384
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1176
total energy-change (2. order) :-0.1491264E-03 (-0.1693931E-05)
number of electron 325.9999825 magnetization
augmentation part 9.2322036 magnetization
Broyden mixing:
rms(total) = 0.22440E-02 rms(broyden)= 0.22423E-02
rms(prec ) = 0.25933E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4476
7.0487 3.1420 2.5358 2.5358 1.3712 1.3712 1.0549 1.0549 0.9793 0.9793
0.8373 0.8373 0.2938 0.9017 0.7737 0.7737 0.7158 0.7158 0.4903 0.5392
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24121.11298426
-Hartree energ DENC = -38808.63762713
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.07426521
PAW double counting = 34648.89183546 -33979.39923293
entropy T*S EENTRO = -0.07828254
eigenvalues EBANDS = -2600.82791121
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.98209466 eV
energy without entropy = -445.90381213 energy(sigma->0) = -445.95600048
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1168
total energy-change (2. order) :-0.1065631E-03 (-0.1408074E-05)
number of electron 325.9999825 magnetization
augmentation part 9.2313710 magnetization
Broyden mixing:
rms(total) = 0.71875E-03 rms(broyden)= 0.68937E-03
rms(prec ) = 0.81195E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4467
7.2353 3.2882 2.4736 2.4736 1.6119 1.2403 1.2403 1.0051 1.0051 0.9698
0.9698 0.8526 0.8526 0.2938 0.8544 0.7869 0.7869 0.7064 0.7064 0.4903
0.5387
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24121.11298426
-Hartree energ DENC = -38808.61576792
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.07487146
PAW double counting = 34649.88836486 -33980.39597687
entropy T*S EENTRO = -0.07827941
eigenvalues EBANDS = -2600.85027182
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.98220123 eV
energy without entropy = -445.90392182 energy(sigma->0) = -445.95610809
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 944
total energy-change (2. order) :-0.2680240E-04 (-0.2324711E-06)
number of electron 325.9999825 magnetization
augmentation part 9.2315550 magnetization
Broyden mixing:
rms(total) = 0.27577E-03 rms(broyden)= 0.27441E-03
rms(prec ) = 0.31831E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4768
7.3131 3.5274 2.5559 2.4407 1.7541 1.7541 1.0647 1.0647 1.1286 1.1286
0.9960 0.9960 0.8402 0.8402 0.2938 0.7868 0.7868 0.7651 0.7112 0.7112
0.4903 0.5390
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24121.11298426
-Hartree energ DENC = -38808.61087547
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.07467886
PAW double counting = 34649.60113329 -33980.10878321
entropy T*S EENTRO = -0.07827591
eigenvalues EBANDS = -2600.85496407
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.98222803 eV
energy without entropy = -445.90395212 energy(sigma->0) = -445.95613606
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1048
total energy-change (2. order) :-0.2961298E-04 (-0.2833365E-06)
number of electron 325.9999825 magnetization
augmentation part 9.2315261 magnetization
Broyden mixing:
rms(total) = 0.40192E-03 rms(broyden)= 0.40108E-03
rms(prec ) = 0.43562E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4678
7.4538 3.6720 2.4252 2.4252 1.8945 1.8945 1.0074 1.0074 1.1071 1.1071
0.9533 0.9533 1.0357 0.8338 0.8338 0.2938 0.8634 0.7723 0.7723 0.7126
0.7126 0.4903 0.5390
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24121.11298426
-Hartree energ DENC = -38808.59308397
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.07418011
PAW double counting = 34649.01519581 -33979.52273441
entropy T*S EENTRO = -0.07828302
eigenvalues EBANDS = -2600.87239064
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.98225764 eV
energy without entropy = -445.90397463 energy(sigma->0) = -445.95616330
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.7429255E-05 (-0.6158942E-07)
number of electron 325.9999825 magnetization
augmentation part 9.2315261 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24121.11298426
-Hartree energ DENC = -38808.59404032
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.07444343
PAW double counting = 34649.09603203 -33979.60366507
entropy T*S EENTRO = -0.07828852
eigenvalues EBANDS = -2600.87160509
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.98226507 eV
energy without entropy = -445.90397655 energy(sigma->0) = -445.95616890
--------------------------------------------------------------------------------------------------------
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 -89.9393 2 -89.9428 3 -89.9327 4 -89.9227 5 -90.0742
6 -90.0834 7 -89.8146 8 -90.2828 9 -89.8052 10 -90.2749
11 -89.7881 12 -89.9037 13 -89.9421 14 -89.9316 15 -90.0270
16 -90.2454 17 -90.1988 18 -89.9211 19 -90.2675 20 -89.9835
21 -90.2826 22 -89.9372 23 -89.9477 24 -89.9379 25 -89.9138
26 -89.9854 27 -90.1500 28 -89.8130 29 -90.2848 30 -89.8375
31 -90.2774 32 -89.9048 33 -89.9486 34 -89.9159 35 -89.9915
36 -90.2191 37 -90.3252 38 -89.9178 39 -90.2674 40 -89.9810
41 -90.2796 42 -90.0322 43 -76.0699 44 -76.8515 45 -77.0533
46 -77.0541 47 -76.8170 48 -76.2953 49 -77.0551 50 -77.0626
51 -76.3822 52 -76.8378 53 -77.0468 54 -77.0538 55 -76.8510
56 -76.5717 57 -77.0566 58 -77.0513 59 -40.0401 60 -40.3623
61 -40.3903 62 -39.9388 63 -39.3717 64 -40.3882 65 -40.3650
66 -39.9395 67 -40.0115 68 -40.3722 69 -40.3874 70 -39.9411
71 -40.3884 72 -40.3584 73 -37.3059 74 -67.9102 75 -80.2192
76 -79.4641 77 -80.2662 78 -79.7417 79 -77.7010 80 -79.1323
E-fermi : -0.9637 XC(G=0): -5.5292 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -24.1699 2.00000
3 -24.0731 2.00000
4 -23.4081 2.00000
5 -22.9039 2.00000
6 -21.9006 2.00000
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134 -3.3011 2.00000
135 -3.2367 2.00000
136 -3.2334 2.00000
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138 -2.6903 2.00000
139 -2.6810 2.00000
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142 -2.4351 2.00000
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145 -2.3756 2.00000
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149 -2.2667 2.00000
150 -2.1602 2.00000
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160 -1.5257 2.00052
161 -1.0998 1.90572
162 -1.0033 1.32809
163 -0.9863 1.18973
164 -0.6639 -0.05538
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166 0.5511 -0.00000
167 0.5573 -0.00000
168 0.6185 -0.00000
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175 0.9950 -0.00000
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177 1.1469 -0.00000
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181 1.6297 -0.00000
182 1.6454 -0.00000
183 1.9771 -0.00000
184 1.9910 -0.00000
185 2.0489 -0.00000
186 2.1328 -0.00000
187 2.1854 -0.00000
188 2.2272 -0.00000
189 2.3148 -0.00000
190 2.3517 -0.00000
191 2.3808 -0.00000
192 2.3989 -0.00000
193 2.4504 -0.00000
194 2.4873 -0.00000
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197 2.7222 -0.00000
198 2.7684 -0.00000
199 2.9142 -0.00000
200 2.9925 -0.00000
201 3.0886 -0.00000
202 3.0990 -0.00000
203 3.1082 -0.00000
204 3.1426 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.6795 2.00000
2 -24.1689 2.00000
3 -24.0730 2.00000
4 -23.4087 2.00000
5 -22.9024 2.00000
6 -21.8996 2.00000
7 -21.6372 2.00000
8 -21.6342 2.00000
9 -21.6037 2.00000
10 -21.6012 2.00000
11 -21.5148 2.00000
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13 -20.9456 2.00000
14 -20.9433 2.00000
15 -20.9066 2.00000
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17 -20.6742 2.00000
18 -20.6668 2.00000
19 -20.6351 2.00000
20 -20.5608 2.00000
21 -20.4080 2.00000
22 -20.0558 2.00000
23 -14.8735 2.00000
24 -11.9159 2.00000
25 -11.9088 2.00000
26 -11.2732 2.00000
27 -11.2591 2.00000
28 -11.0300 2.00000
29 -11.0223 2.00000
30 -10.9091 2.00000
31 -10.9021 2.00000
32 -10.7276 2.00000
33 -10.7093 2.00000
34 -10.5956 2.00000
35 -10.5615 2.00000
36 -10.3817 2.00000
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38 -10.3408 2.00000
39 -10.3341 2.00000
40 -9.7895 2.00000
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42 -9.6545 2.00000
43 -9.6428 2.00000
44 -9.5964 2.00000
45 -9.4809 2.00000
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47 -9.4490 2.00000
48 -9.3659 2.00000
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50 -8.7544 2.00000
51 -8.7134 2.00000
52 -8.5873 2.00000
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66 -6.9503 2.00000
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144 -2.9037 2.00000
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147 -2.4183 2.00000
148 -2.4142 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 -24.0727 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 30306.57777-36077.03338 29891.50279 47.12235 72.22683 -1.98517
Hartree 34709.70948-29697.43715 33796.36558 6.77504 76.24599 13.44700
E(xc) -1328.20572 -1329.76732 -1327.53837 0.27569 -0.14611 -0.24895
Local -69274.28816 61507.32884-67909.27875 -52.60824 -154.83280 -19.61166
n-local 889.04502 907.96790 908.42187 -1.24611 0.45627 4.02745
augment -22.35054 -20.72572 -24.16515 -0.16170 0.22638 0.90490
Kinetic 4567.76209 4545.95576 4502.53179 -1.07668 5.87756 2.70856
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.1934033 -19.1544137 -17.6035787 -0.9196468 0.0541057 -0.7578808
in kB -5.4796267 -14.5910124 -13.4096527 -0.7005475 0.0412154 -0.5773212
external PRESSURE = -11.1600973 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
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0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
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length of vectors
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-.413E+02 0.110E+03 0.300E+02 0.466E+02 -.111E+03 -.347E+02 -.528E+01 0.923E+00 0.463E+01 -.138E-04 -.927E-04 0.238E-04
-.232E+02 -.126E+03 0.256E+02 0.277E+02 0.133E+03 -.261E+02 -.451E+01 -.644E+01 0.448E+00 0.381E-04 0.682E-03 0.147E-03
0.383E+02 -.845E+02 0.305E+02 -.435E+02 0.855E+02 -.348E+02 0.523E+01 -.990E+00 0.434E+01 0.368E-04 0.350E-03 0.131E-03
-.414E+02 0.111E+03 -.311E+02 0.467E+02 -.112E+03 0.358E+02 -.529E+01 0.848E+00 -.469E+01 -.769E-05 -.997E-04 -.287E-04
-.416E+02 0.111E+03 0.311E+02 0.469E+02 -.112E+03 -.358E+02 -.530E+01 0.884E+00 0.470E+01 0.415E-05 -.276E-03 -.240E-04
0.326E+02 -.858E+02 -.315E+02 -.374E+02 0.868E+02 0.359E+02 0.484E+01 -.102E+01 -.437E+01 -.169E-03 0.325E-03 0.154E-03
-.416E+02 0.111E+03 -.310E+02 0.469E+02 -.112E+03 0.357E+02 -.530E+01 0.865E+00 -.470E+01 -.210E-04 -.274E-03 0.594E-05
-.412E+02 0.110E+03 0.304E+02 0.465E+02 -.111E+03 -.350E+02 -.527E+01 0.867E+00 0.465E+01 -.309E-05 -.940E-04 0.649E-05
0.233E+01 -.566E+02 0.228E+01 -.232E+01 0.505E+02 -.276E+01 -.647E-01 0.647E+01 0.520E+00 0.395E-04 -.152E-02 -.754E-04
0.266E+02 -.595E+03 -.572E+02 -.317E+02 0.609E+03 0.570E+02 0.506E+01 -.138E+02 0.172E+00 0.212E-03 0.121E-02 0.432E-03
-.209E+03 -.822E+03 -.510E+02 0.254E+03 0.837E+03 0.425E+02 -.446E+02 -.147E+02 0.852E+01 -.370E-02 0.325E-02 -.288E-02
0.125E+03 -.865E+03 0.336E+03 -.142E+03 0.882E+03 -.374E+03 0.171E+02 -.176E+02 0.375E+02 0.193E-02 0.222E-02 0.434E-02
0.422E+02 -.805E+03 -.323E+03 -.523E+02 0.818E+03 0.367E+03 0.101E+02 -.140E+02 -.441E+02 -.170E-02 0.291E-02 -.574E-02
0.189E+03 -.756E+03 -.330E+02 -.212E+03 0.766E+03 0.404E+02 0.230E+02 -.103E+02 -.742E+01 0.395E-02 0.514E-02 0.210E-02
0.120E+02 -.817E+03 -.244E+02 -.128E+02 0.862E+03 0.279E+02 0.752E+00 -.454E+02 -.347E+01 0.229E-04 -.502E-02 -.274E-03
-.238E+03 -.698E+03 0.231E+03 0.270E+03 0.701E+03 -.246E+03 -.322E+02 -.315E+01 0.148E+02 -.121E-02 0.519E-02 0.656E-02
-----------------------------------------------------------------------------------------------
-.774E+02 0.709E+02 0.373E+02 0.568E-13 -.796E-12 0.568E-13 0.774E+02 -.710E+02 -.373E+02 -.137E-02 0.475E-01 0.309E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.51059 7.79911 0.67811 0.002165 -0.000769 -0.002946
6.51538 9.75735 4.81559 -0.000330 -0.000543 0.005018
0.76274 7.79143 2.08685 0.002780 -0.000817 0.005355
0.76422 9.71493 3.44435 0.008601 0.003786 0.006959
6.59187 13.74586 4.76414 0.039600 -0.009616 0.001048
0.79850 13.62348 3.30697 -0.019271 -0.017645 -0.039680
6.50053 11.62363 0.71876 0.004987 0.004498 -0.013793
6.48223 5.82460 4.79274 0.001849 0.000896 0.004066
0.76347 11.61761 2.08842 0.004364 0.001572 0.005846
0.73294 5.80481 3.39899 0.002290 -0.000481 -0.000279
2.68898 16.69644 5.61073 0.174414 -0.111070 -0.053052
6.51449 7.80571 6.12497 0.002327 0.000306 -0.002271
6.51072 9.74001 10.17416 0.008161 0.001427 -0.010800
0.76559 7.84076 7.52791 0.005413 0.008757 0.002684
0.77156 9.83367 8.81017 0.003059 0.007641 -0.018189
6.53123 13.61586 10.30711 -0.005628 0.005260 0.008401
0.79285 13.76189 8.89356 0.004545 -0.109024 0.032594
6.52288 11.75916 6.07378 -0.000158 0.015805 -0.007405
6.48273 5.80697 10.21489 0.003388 0.000502 0.001701
0.77636 11.82246 7.48290 0.007768 0.009153 -0.001996
0.73699 5.83715 8.83187 0.005736 0.005268 -0.003976
2.67869 7.79997 0.67911 0.000304 -0.004952 -0.004148
2.68236 9.75869 4.81049 0.005172 -0.016759 0.012048
4.59486 7.80374 2.08598 0.000308 0.003246 0.007445
4.60189 9.72589 3.44932 -0.004577 0.007886 0.004300
2.70377 13.70431 4.71073 -0.009940 0.023583 0.053385
4.65849 13.71790 3.37216 0.031919 -0.002386 0.000479
2.70964 11.62084 0.74531 0.004748 0.000425 -0.005651
2.64786 5.81822 4.79100 0.001696 0.010751 0.006291
4.61811 11.67111 2.15333 0.016099 0.012835 -0.001844
4.56575 5.81752 3.40153 -0.000733 -0.003240 -0.000237
2.67535 7.80261 6.11925 0.002642 0.006570 -0.008979
2.68954 9.74586 10.18378 -0.003080 -0.005038 -0.002778
4.59315 7.81885 7.51636 -0.002639 0.003810 -0.000466
4.59828 9.79677 8.80319 -0.000324 0.013499 -0.010021
2.71117 13.60290 10.33269 0.010977 -0.014006 0.015415
4.60446 13.71913 8.87355 -0.006252 -0.038604 0.018989
2.69353 11.75941 6.07183 0.000746 -0.052334 0.007299
2.65314 5.80682 10.21638 0.000599 0.001647 0.002813
4.60730 11.77795 7.48703 -0.001606 0.012940 0.005139
4.56717 5.82477 8.82808 0.001554 0.002590 -0.001992
4.51062 16.78818 8.07474 -0.012019 0.051585 -0.025078
2.58138 14.99201 5.68051 -0.037412 0.095384 0.044337
0.86588 14.92942 2.25844 -0.002490 0.016342 -0.014529
2.56625 4.51244 5.85598 0.001372 0.008371 0.001798
0.64821 4.49453 2.33996 0.001942 -0.000823 -0.001026
2.78960 14.92637 0.50757 -0.007909 0.004656 0.010115
0.84028 15.30615 8.46017 -0.012955 0.199734 -0.175900
2.56608 4.50263 0.44503 0.002539 -0.001113 0.001915
0.65111 4.55776 7.73633 0.002476 0.000572 -0.001062
6.70532 14.96542 5.84741 0.009551 -0.042438 0.018083
4.72682 14.97747 2.27473 0.015728 0.000632 -0.038371
6.39579 4.52149 5.86033 0.002343 -0.004218 0.000503
4.48306 4.50978 2.33930 0.002014 -0.005155 -0.001202
6.60077 14.94410 0.47850 -0.008103 0.013579 0.015615
4.55971 15.12508 8.06463 -0.063266 0.014721 -0.013914
6.39772 4.50256 0.44319 0.001942 -0.002064 0.000990
4.48133 4.53828 7.74107 0.003554 -0.001429 -0.000276
0.09695 15.05211 1.61478 0.001609 -0.006405 0.004734
7.15554 4.43980 6.51317 0.000468 -0.001482 -0.001005
1.40682 4.40418 1.68842 0.000905 0.000068 0.001326
2.02011 15.04805 1.15736 -0.002978 0.005189 0.003530
0.84642 15.85384 7.61657 0.119162 -0.059834 0.057444
7.15644 4.40896 1.09435 0.000600 -0.000647 -0.001994
1.41408 4.45878 7.08926 0.000173 0.003124 0.002344
7.28433 15.76010 5.76272 -0.020134 0.025969 -0.021146
3.94536 15.08471 1.64377 0.003563 0.014082 -0.000681
3.32521 4.42520 6.50849 0.000906 0.004887 -0.002989
5.24163 4.41771 1.68783 0.000651 -0.001479 -0.000137
5.84293 15.06021 1.14531 -0.001968 0.001822 0.002720
3.32465 4.41312 1.09686 0.000999 -0.000787 -0.001176
5.24247 4.44746 7.09066 0.001348 -0.001154 0.002263
3.35864 19.06191 7.07385 -0.054957 0.367427 0.036722
3.39843 17.45057 6.99740 -0.058639 -0.019744 -0.012684
6.01435 17.23929 7.79777 0.015109 0.075187 -0.024275
2.03923 17.29273 4.25181 -0.081392 0.061242 0.112682
4.18156 17.20370 9.58265 -0.018504 -0.018661 0.029386
1.08087 16.76600 6.34783 -0.060608 -0.067621 0.038913
3.34597 20.04899 7.15075 0.008668 -0.270111 -0.017276
4.23684 16.69931 4.90716 -0.057966 -0.236777 -0.047475
-----------------------------------------------------------------------------------
total drift: 0.025053 -0.022498 0.079928
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.9822650712 eV
energy without entropy= -445.9039765544 energy(sigma->0) = -445.95616890
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.930 0.062 1.715
3 0.725 0.925 0.057 1.707
4 0.723 0.934 0.062 1.720
5 0.705 0.918 0.172 1.795
6 0.714 0.920 0.153 1.787
7 0.727 0.939 0.059 1.725
8 0.707 0.914 0.148 1.769
9 0.727 0.939 0.060 1.726
10 0.706 0.916 0.149 1.771
11 0.596 0.889 0.455 1.940
12 0.725 0.927 0.057 1.709
13 0.723 0.932 0.062 1.717
14 0.726 0.921 0.056 1.703
15 0.723 0.916 0.059 1.699
16 0.719 0.903 0.153 1.775
17 0.709 0.908 0.187 1.804
18 0.727 0.918 0.055 1.701
19 0.706 0.917 0.149 1.773
20 0.727 0.910 0.054 1.690
21 0.706 0.914 0.149 1.769
22 0.724 0.925 0.057 1.706
23 0.723 0.928 0.061 1.713
24 0.725 0.924 0.057 1.706
25 0.723 0.934 0.063 1.720
26 0.706 0.928 0.185 1.819
27 0.714 0.906 0.153 1.773
28 0.727 0.939 0.059 1.725
29 0.706 0.914 0.148 1.769
30 0.728 0.929 0.058 1.715
31 0.707 0.915 0.148 1.770
32 0.725 0.926 0.057 1.708
33 0.723 0.931 0.062 1.716
34 0.725 0.925 0.057 1.707
35 0.723 0.924 0.061 1.707
36 0.719 0.905 0.154 1.778
37 0.707 0.903 0.177 1.787
38 0.727 0.920 0.055 1.702
39 0.706 0.917 0.149 1.773
40 0.725 0.916 0.055 1.696
41 0.706 0.915 0.149 1.770
42 0.630 0.952 0.482 2.064
43 1.243 2.953 0.006 4.202
44 1.247 2.938 0.009 4.194
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.248 2.937 0.009 4.194
48 1.241 2.955 0.008 4.203
49 1.247 2.932 0.009 4.188
50 1.246 2.933 0.009 4.189
51 1.243 2.947 0.009 4.200
52 1.247 2.940 0.009 4.196
53 1.247 2.932 0.009 4.188
54 1.247 2.932 0.009 4.188
55 1.248 2.936 0.009 4.193
56 1.238 2.967 0.005 4.210
57 1.247 2.932 0.009 4.188
58 1.247 2.933 0.009 4.188
59 0.136 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 0.135 0.006 0.000 0.141
63 0.132 0.006 0.000 0.138
64 0.139 0.006 0.000 0.145
65 0.138 0.006 0.000 0.145
66 0.141 0.006 0.000 0.147
67 0.136 0.006 0.000 0.142
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.134 0.006 0.000 0.141
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.129 0.007 0.000 0.136
74 1.009 2.076 0.006 3.091
75 1.475 3.749 0.006 5.230
76 1.473 3.751 0.005 5.229
77 1.474 3.749 0.006 5.229
78 1.471 3.742 0.003 5.216
79 1.471 3.738 0.006 5.215
80 1.476 3.727 0.004 5.207
--------------------------------------------------
tot 61.80 110.34 5.04 177.18
total amount of memory used by VASP MPI-rank0 810215. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9200. 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): 776.447
User time (sec): 774.759
System time (sec): 1.688
Elapsed time (sec): 776.557
Maximum memory used (kb): 1581064.
Average memory used (kb): N/A
Minor page faults: 172599
Major page faults: 0
Voluntary context switches: 8370