./iterations/neb0_image02_iter63_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 22:17:09
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 22 2.38 1 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 0.855 0.541 0.436- 51 1.66 6 2.35 27 2.36 18 2.38
6 0.103 0.537 0.308- 44 1.69 9 2.35 5 2.35 26 2.36
7 0.851 0.458 0.065- 13 2.34 16 2.36 9 2.36 30 2.36
8 0.845 0.229 0.442- 53 1.69 10 2.36 31 2.37 12 2.39
9 0.099 0.458 0.193- 4 2.34 6 2.35 28 2.36 7 2.36
10 0.095 0.228 0.314- 46 1.69 8 2.36 29 2.36 3 2.38
11 0.336 0.656 0.526- 76 1.60 78 1.62 43 1.63 74 1.69
12 0.849 0.308 0.565- 2 2.36 34 2.37 14 2.37 8 2.39
13 0.849 0.384 0.939- 7 2.34 15 2.36 35 2.36 1 2.36
14 0.099 0.308 0.694- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.099 0.386 0.812- 13 2.36 14 2.36 33 2.36 20 2.37
16 0.851 0.537 0.949- 55 1.68 17 2.35 37 2.36 7 2.36
17 0.101 0.541 0.824- 48 1.66 16 2.35 36 2.35 20 2.40
18 0.850 0.464 0.563- 2 2.37 20 2.37 40 2.38 5 2.38
19 0.845 0.228 0.943- 57 1.69 41 2.36 21 2.36 1 2.38
20 0.099 0.465 0.693- 18 2.37 15 2.37 38 2.38 17 2.40
21 0.095 0.229 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.348 0.307 0.063- 33 2.36 3 2.38 24 2.38 39 2.38
23 0.349 0.385 0.444- 32 2.35 4 2.36 25 2.36 38 2.37
24 0.598 0.307 0.193- 25 2.36 22 2.38 1 2.38 31 2.38
25 0.599 0.383 0.318- 30 2.34 2 2.36 23 2.36 24 2.36
26 0.354 0.539 0.433- 43 1.65 6 2.36 27 2.36 38 2.38
27 0.606 0.538 0.308- 52 1.68 5 2.36 26 2.36 30 2.36
28 0.350 0.458 0.067- 33 2.34 36 2.35 9 2.36 30 2.36
29 0.345 0.229 0.442- 45 1.69 31 2.36 10 2.36 32 2.39
30 0.601 0.459 0.193- 25 2.34 7 2.36 27 2.36 28 2.36
31 0.595 0.228 0.314- 54 1.69 29 2.36 8 2.37 24 2.38
32 0.349 0.308 0.564- 23 2.35 34 2.37 14 2.37 29 2.39
33 0.349 0.383 0.939- 28 2.34 15 2.36 22 2.36 35 2.36
34 0.598 0.308 0.693- 35 2.35 12 2.37 32 2.37 41 2.39
35 0.599 0.385 0.813- 34 2.35 13 2.36 33 2.36 40 2.37
36 0.349 0.536 0.951- 47 1.68 37 2.35 28 2.35 17 2.35
37 0.598 0.538 0.826- 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 0.345 0.228 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.600 0.464 0.692- 35 2.37 38 2.37 18 2.38 37 2.38
41 0.595 0.229 0.815- 58 1.69 39 2.36 19 2.36 34 2.39
42 0.599 0.658 0.744- 77 1.60 75 1.61 56 1.63 74 1.69
43 0.356 0.592 0.520- 11 1.63 26 1.65
44 0.111 0.590 0.212- 59 1.01 6 1.69
45 0.334 0.178 0.541- 68 1.01 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.362 0.589 0.047- 62 1.01 36 1.68
48 0.120 0.598 0.749- 63 0.98 17 1.66
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.084 0.178 0.715- 65 1.01 21 1.69
51 0.848 0.595 0.523- 66 0.98 5 1.66
52 0.614 0.590 0.212- 67 1.01 27 1.68
53 0.834 0.178 0.542- 60 1.01 8 1.69
54 0.584 0.177 0.216- 69 1.00 31 1.69
55 0.862 0.590 0.044- 70 1.01 16 1.68
56 0.593 0.594 0.744- 42 1.63 37 1.65
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.584 0.178 0.715- 72 1.01 41 1.69
59 0.012 0.593 0.152- 44 1.01
60 0.933 0.175 0.602- 53 1.01
61 0.183 0.173 0.156- 46 1.00
62 0.262 0.594 0.106- 47 1.01
63 0.021 0.622 0.739- 48 0.98
64 0.933 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 0.513 0.593 0.152- 52 1.01
68 0.433 0.175 0.602- 45 1.01
69 0.683 0.173 0.156- 54 1.00
70 0.762 0.594 0.105- 55 1.01
71 0.433 0.173 0.101- 49 1.00
72 0.683 0.175 0.655- 58 1.01
73 0.452 0.724 0.642- 74 1.04
74 0.459 0.683 0.639- 73 1.04 11 1.69 42 1.69
75 0.800 0.674 0.720- 42 1.61
76 0.377 0.680 0.393- 11 1.60
77 0.560 0.680 0.879- 42 1.60
78 0.130 0.668 0.542- 11 1.62
79 0.443 0.792 0.652- 80 1.64
80 0.576 0.784 0.535- 79 1.64
LATTYP: Found a simple orthorhombic cell.
ALAT = 7.6631000000
B/A-ratio = 1.4142135689
C/A-ratio = 3.3049549138
Lattice vectors:
A1 = ( -7.6631000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 10.8372600000)
A3 = ( 0.0000000000, 25.3262000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2103.2651
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
position of ions in fractional coordinates (direct lattice)
0.848335800 0.307043380 0.063219030
0.848464820 0.385223250 0.444830390
0.098233770 0.306958060 0.193195440
0.098223910 0.383203510 0.318120510
0.854847820 0.540828430 0.435814980
0.102771780 0.537152510 0.307790880
0.850710780 0.458497160 0.064752440
0.844843300 0.229157320 0.442093350
0.099220080 0.458263790 0.192975670
0.094763200 0.228431490 0.314194930
0.336129940 0.656170390 0.525507450
0.848643770 0.307601420 0.564545070
0.849369960 0.383609900 0.938993870
0.098755810 0.307982770 0.693511330
0.099208480 0.386022070 0.812179380
0.851058970 0.537275660 0.949223470
0.100886160 0.541198300 0.823900350
0.850044800 0.463972390 0.562891390
0.844855130 0.228386290 0.942582970
0.098791690 0.464738230 0.693253180
0.094973450 0.229237150 0.814925200
0.348113870 0.306915220 0.063243530
0.348559300 0.384992140 0.444346330
0.598216320 0.306977910 0.193072180
0.598792530 0.383339230 0.317801760
0.354413530 0.538748630 0.432647750
0.606423970 0.537527360 0.307873380
0.349679930 0.457936300 0.066818830
0.344824600 0.229075460 0.442011340
0.601465760 0.458505750 0.192501760
0.594792110 0.228462350 0.314162720
0.348523140 0.307525010 0.564262330
0.348884760 0.383477290 0.939315430
0.598461530 0.307674190 0.693343140
0.599115070 0.385425470 0.812531310
0.349128160 0.536409670 0.951465040
0.598328970 0.538390340 0.825564260
0.348767580 0.463230610 0.563651520
0.344835400 0.228326210 0.942695700
0.599607460 0.463549570 0.692309370
0.594777060 0.229120890 0.814926490
0.599315090 0.657683790 0.743544770
0.355903870 0.592282520 0.520002880
0.111198990 0.589676340 0.212480930
0.334008940 0.177826720 0.541318410
0.083779130 0.176753180 0.216042910
0.361988210 0.588746250 0.046692220
0.119750750 0.597882760 0.748768800
0.333890360 0.176734050 0.041048580
0.084066560 0.178281320 0.714768560
0.848355460 0.594684290 0.522582340
0.613956040 0.589654950 0.211665600
0.833882110 0.177955910 0.541539520
0.583951970 0.176777630 0.216018620
0.861624880 0.589779900 0.044368710
0.593334890 0.593532770 0.744306180
0.833950210 0.176796360 0.040977400
0.583946790 0.178135010 0.714894590
0.011527690 0.593286870 0.152051300
0.933121120 0.174699470 0.601732860
0.182721230 0.173298570 0.155818240
0.261998700 0.593539530 0.106295210
0.020671550 0.621843220 0.738822950
0.932858950 0.173381440 0.101262090
0.183375460 0.174852800 0.654677920
0.940445330 0.621349550 0.518295040
0.512801340 0.593430500 0.152379590
0.433195630 0.174510660 0.601514530
0.682867010 0.173374860 0.155753030
0.761668240 0.593770380 0.104670420
0.432819330 0.173337760 0.101310620
0.683249210 0.174821650 0.654758530
0.451507800 0.723812890 0.642302760
0.458833940 0.682662640 0.638801870
0.800373350 0.673689700 0.719832890
0.377443430 0.680474000 0.392809980
0.560441520 0.679909350 0.878817460
0.129677280 0.668173640 0.541658110
0.443183880 0.792252400 0.651742790
0.575511890 0.784215630 0.534876750
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)
0.84833580 0.30704338 0.06321903
0.84846482 0.38522325 0.44483039
0.09823377 0.30695806 0.19319544
0.09822391 0.38320351 0.31812051
0.85484782 0.54082843 0.43581498
0.10277178 0.53715251 0.30779088
0.85071078 0.45849716 0.06475244
0.84484330 0.22915732 0.44209335
0.09922008 0.45826379 0.19297567
0.09476320 0.22843149 0.31419493
0.33612994 0.65617039 0.52550745
0.84864377 0.30760142 0.56454507
0.84936996 0.38360990 0.93899387
0.09875581 0.30798277 0.69351133
0.09920848 0.38602207 0.81217938
0.85105897 0.53727566 0.94922347
0.10088616 0.54119830 0.82390035
0.85004480 0.46397239 0.56289139
0.84485513 0.22838629 0.94258297
0.09879169 0.46473823 0.69325318
0.09497345 0.22923715 0.81492520
0.34811387 0.30691522 0.06324353
0.34855930 0.38499214 0.44434633
0.59821632 0.30697791 0.19307218
0.59879253 0.38333923 0.31780176
0.35441353 0.53874863 0.43264775
0.60642397 0.53752736 0.30787338
0.34967993 0.45793630 0.06681883
0.34482460 0.22907546 0.44201134
0.60146576 0.45850575 0.19250176
0.59479211 0.22846235 0.31416272
0.34852314 0.30752501 0.56426233
0.34888476 0.38347729 0.93931543
0.59846153 0.30767419 0.69334314
0.59911507 0.38542547 0.81253131
0.34912816 0.53640967 0.95146504
0.59832897 0.53839034 0.82556426
0.34876758 0.46323061 0.56365152
0.34483540 0.22832621 0.94269570
0.59960746 0.46354957 0.69230937
0.59477706 0.22912089 0.81492649
0.59931509 0.65768379 0.74354477
0.35590387 0.59228252 0.52000288
0.11119899 0.58967634 0.21248093
0.33400894 0.17782672 0.54131841
0.08377913 0.17675318 0.21604291
0.36198821 0.58874625 0.04669222
0.11975075 0.59788276 0.74876880
0.33389036 0.17673405 0.04104858
0.08406656 0.17828132 0.71476856
0.84835546 0.59468429 0.52258234
0.61395604 0.58965495 0.21166560
0.83388211 0.17795591 0.54153952
0.58395197 0.17677763 0.21601862
0.86162488 0.58977990 0.04436871
0.59333489 0.59353277 0.74430618
0.83395021 0.17679636 0.04097740
0.58394679 0.17813501 0.71489459
0.01152769 0.59328687 0.15205130
0.93312112 0.17469947 0.60173286
0.18272123 0.17329857 0.15581824
0.26199870 0.59353953 0.10629521
0.02067155 0.62184322 0.73882295
0.93285895 0.17338144 0.10126209
0.18337546 0.17485280 0.65467792
0.94044533 0.62134955 0.51829504
0.51280134 0.59343050 0.15237959
0.43319563 0.17451066 0.60151453
0.68286701 0.17337486 0.15575303
0.76166824 0.59377038 0.10467042
0.43281933 0.17333776 0.10131062
0.68324921 0.17482165 0.65475853
0.45150780 0.72381289 0.64230276
0.45883394 0.68266264 0.63880187
0.80037335 0.67368970 0.71983289
0.37744343 0.68047400 0.39280998
0.56044152 0.67990935 0.87881746
0.12967728 0.66817364 0.54165811
0.44318388 0.79225240 0.65174279
0.57551189 0.78421563 0.53487675
position of ions in cartesian coordinates (Angst):
6.50088207 7.77624205 0.68512107
6.50187076 9.75624107 4.82074259
0.75277520 7.77408122 2.09370921
0.75269964 9.70508873 3.44755468
6.55078433 13.69712898 4.72304025
0.78755043 13.60403190 3.33560979
6.51908178 11.61199077 0.70173903
6.47411869 5.80368412 4.79108058
0.76033340 11.60608040 2.09132751
0.72617988 5.78530160 3.40501215
2.57579734 16.61830253 5.69506087
6.50324207 7.79037508 6.11812171
6.50880694 9.71538105 10.17612071
0.75677565 7.80003323 7.51576260
0.76024450 9.77647215 8.80179911
6.52174999 13.60715082 10.28698154
0.77310073 13.70649639 8.92882231
6.51397831 11.75065754 6.10020035
6.47420935 5.78415686 10.21501672
0.75705060 11.77005336 7.51296496
0.72779104 5.80570591 8.83155627
2.66763140 7.77299624 0.68538658
2.67104477 9.75038794 4.81549671
4.58419148 7.77458394 2.09237341
4.58860704 9.70852601 3.44410030
2.71590632 13.64445555 4.68871616
4.64708752 13.61352542 3.33650387
2.67963227 11.59778632 0.72413303
2.64242539 5.80161092 4.79019181
4.60909227 11.61220833 2.08619162
4.55795142 5.78608317 3.40466308
2.67076767 7.78843991 6.11505758
2.67353880 9.71202254 10.17960554
4.58607055 7.79221807 7.51393988
4.59107869 9.76136254 8.80561306
2.67540400 13.58521858 10.31127402
4.58505473 13.63538143 8.94685453
2.67264084 11.73187107 6.10843807
2.64250815 5.78263526 10.21623840
4.59485193 11.73994912 7.50273664
4.55783609 5.80276148 8.83157025
4.59261147 16.65663120 8.05798799
2.72732695 15.00026556 5.63540641
0.85212898 14.93426092 2.30271108
2.55954391 4.50367508 5.86640835
0.64200785 4.47648639 2.34131319
2.77395185 14.91070528 0.50601573
0.91766197 15.14209836 8.11460217
2.55863522 4.47600190 0.44485413
0.64421046 4.51518837 7.74613272
6.50103273 15.06109327 5.66336069
4.70480653 14.93371919 2.29387514
6.39012200 4.50694697 5.86880458
4.47488234 4.47710561 2.34104995
6.60271762 14.93688370 0.48083525
4.54678460 15.03192964 8.06623959
6.39064385 4.47757997 0.44408274
4.47484265 4.51148289 7.74749854
0.08833784 15.02570193 1.64781947
7.15060045 4.42447372 6.52113545
1.40021106 4.38899424 1.68864278
2.00772224 15.03210084 1.15194883
0.15840815 15.74892576 8.00681640
7.14859142 4.39109303 1.09740360
1.40522449 4.42835698 7.09491484
7.20672661 15.73642297 5.61689811
3.92964795 15.02933953 1.65137724
3.31962143 4.41969188 6.51876936
5.23287818 4.39092638 1.68793608
5.83673989 15.03794740 1.13434056
3.31673781 4.38998678 1.09792953
5.23580702 4.42756807 7.09578843
3.45994942 18.33143001 6.96080201
3.51609037 17.28925055 6.92286195
6.13334102 17.06200008 7.80101619
2.89238675 17.23382062 4.25698388
4.29471941 17.21952018 9.52397331
0.99372996 16.92229924 5.87008977
3.39616239 20.06474273 7.06310607
4.41020516 19.86120189 5.79659841
--------------------------------------------------------------------------------------------------------
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 810213. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9198. 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 2348
Maximum index for augmentation-charges 4212 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) : 0.2096707E+04 (-0.1159963E+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 = 22046.95667196
-Hartree energ DENC = -36229.91434424
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.78472255
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.02382967
eigenvalues EBANDS = -530.23144479
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2096.70678803 eV
energy without entropy = 2096.68295837 energy(sigma->0) = 2096.69884481
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.2235618E+04 (-0.2148306E+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 = 22046.95667196
-Hartree energ DENC = -36229.91434424
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.78472255
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00544635
eigenvalues EBANDS = -2765.83110025
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -138.91125074 eV
energy without entropy = -138.91669709 energy(sigma->0) = -138.91306619
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.3227697E+03 (-0.3190353E+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 = 22046.95667196
-Hartree energ DENC = -36229.91434424
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.78472255
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01726867
eigenvalues EBANDS = -3088.61257579
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -461.68090396 eV
energy without entropy = -461.69817263 energy(sigma->0) = -461.68666018
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.1377214E+02 (-0.1347047E+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 = 22046.95667196
-Hartree energ DENC = -36229.91434424
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.78472255
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01764400
eigenvalues EBANDS = -3102.34979992
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.45304076 eV
energy without entropy = -475.43539677 energy(sigma->0) = -475.44715943
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.5514145E+00 (-0.5510447E+00)
number of electron 325.9999592 magnetization
augmentation part 12.3546754 magnetization
Broyden mixing:
rms(total) = 0.43422E+01 rms(broyden)= 0.43391E+01
rms(prec ) = 0.45485E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22046.95667196
-Hartree energ DENC = -36229.91434424
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.78472255
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02187339
eigenvalues EBANDS = -3102.89698499
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -476.00445522 eV
energy without entropy = -475.98258183 energy(sigma->0) = -475.99716409
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) : 0.1865110E+02 (-0.1982496E+02)
number of electron 325.9999690 magnetization
augmentation part 7.8802709 magnetization
Broyden mixing:
rms(total) = 0.41178E+01 rms(broyden)= 0.41158E+01
rms(prec ) = 0.45171E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5386
0.5386
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22046.95667196
-Hartree energ DENC = -36616.18781447
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.13550061
PAW double counting = 19962.98336462 -19294.61928239
entropy T*S EENTRO = 0.02110340
eigenvalues EBANDS = -2718.52477794
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -457.35336002 eV
energy without entropy = -457.37446342 energy(sigma->0) = -457.36039449
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1760
total energy-change (2. order) : 0.5349535E+01 (-0.4207586E+01)
number of electron 325.9999628 magnetization
augmentation part 9.6030079 magnetization
Broyden mixing:
rms(total) = 0.21962E+01 rms(broyden)= 0.21936E+01
rms(prec ) = 0.23369E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7625
1.1618 0.3633
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22046.95667196
-Hartree energ DENC = -36655.60399988
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.53692908
PAW double counting = 23583.77534048 -22913.36893676
entropy T*S EENTRO = -0.02006270
eigenvalues EBANDS = -2674.16164093
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -452.00382455 eV
energy without entropy = -451.98376186 energy(sigma->0) = -451.99713699
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) : 0.6626849E+01 (-0.9885126E+00)
number of electron 325.9999637 magnetization
augmentation part 9.1770476 magnetization
Broyden mixing:
rms(total) = 0.10864E+01 rms(broyden)= 0.10796E+01
rms(prec ) = 0.11119E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9023
1.4283 0.9129 0.3656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22046.95667196
-Hartree energ DENC = -36700.09560527
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.38004677
PAW double counting = 29101.78128969 -28432.31400934
entropy T*S EENTRO = -0.03416569
eigenvalues EBANDS = -2626.93307740
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.37697508 eV
energy without entropy = -445.34280938 energy(sigma->0) = -445.36558651
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) : 0.6437661E+00 (-0.4220249E+00)
number of electron 325.9999637 magnetization
augmentation part 9.1014076 magnetization
Broyden mixing:
rms(total) = 0.71794E+00 rms(broyden)= 0.71493E+00
rms(prec ) = 0.73585E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9260
1.6693 0.3734 0.8307 0.8307
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22046.95667196
-Hartree energ DENC = -36727.31220237
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.56960290
PAW double counting = 32483.66464905 -31814.45386151
entropy T*S EENTRO = -0.02754389
eigenvalues EBANDS = -2602.01239933
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.73320898 eV
energy without entropy = -444.70566510 energy(sigma->0) = -444.72402769
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) : 0.3216664E+00 (-0.1123007E+00)
number of electron 325.9999638 magnetization
augmentation part 9.1947513 magnetization
Broyden mixing:
rms(total) = 0.27682E+00 rms(broyden)= 0.27504E+00
rms(prec ) = 0.28930E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0612
2.2298 1.0560 1.0560 0.3736 0.5906
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22046.95667196
-Hartree energ DENC = -36744.63587523
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.27738176
PAW double counting = 33896.78079102 -33227.53381974
entropy T*S EENTRO = -0.02756514
eigenvalues EBANDS = -2586.11100140
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41154255 eV
energy without entropy = -444.38397742 energy(sigma->0) = -444.40235418
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) : 0.2075402E-01 (-0.2977466E-01)
number of electron 325.9999639 magnetization
augmentation part 9.0969247 magnetization
Broyden mixing:
rms(total) = 0.18181E+00 rms(broyden)= 0.18122E+00
rms(prec ) = 0.19067E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1162
2.3666 1.6642 0.3749 0.8114 0.8114 0.6689
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22046.95667196
-Hartree energ DENC = -36760.23714799
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.06681281
PAW double counting = 35150.83643722 -34481.50874546
entropy T*S EENTRO = -0.02429698
eigenvalues EBANDS = -2572.36239431
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39078853 eV
energy without entropy = -444.36649155 energy(sigma->0) = -444.38268954
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.7268678E-02 (-0.2205699E-01)
number of electron 325.9999637 magnetization
augmentation part 9.2309904 magnetization
Broyden mixing:
rms(total) = 0.21537E+00 rms(broyden)= 0.21311E+00
rms(prec ) = 0.23875E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0344
2.2966 1.6914 0.9282 0.9282 0.6055 0.3804 0.4102
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22046.95667196
-Hartree energ DENC = -36762.82773840
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.24009239
PAW double counting = 35121.78284425 -34452.26521065
entropy T*S EENTRO = -0.04711022
eigenvalues EBANDS = -2570.11948074
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39805721 eV
energy without entropy = -444.35094699 energy(sigma->0) = -444.38235380
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) : 0.2539440E-01 (-0.2820499E-02)
number of electron 325.9999639 magnetization
augmentation part 9.1184595 magnetization
Broyden mixing:
rms(total) = 0.72448E-01 rms(broyden)= 0.69037E-01
rms(prec ) = 0.73702E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0859
2.3048 2.3048 0.9511 0.9511 0.7617 0.6674 0.3729 0.3729
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22046.95667196
-Hartree energ DENC = -36761.36867586
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.28130737
PAW double counting = 35089.75591707 -34420.24926924
entropy T*S EENTRO = -0.02221577
eigenvalues EBANDS = -2571.60827256
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.37266281 eV
energy without entropy = -444.35044705 energy(sigma->0) = -444.36525756
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.9949225E-02 (-0.1225344E-02)
number of electron 325.9999638 magnetization
augmentation part 9.1514512 magnetization
Broyden mixing:
rms(total) = 0.23235E-01 rms(broyden)= 0.23146E-01
rms(prec ) = 0.27296E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1365
2.3960 2.3960 1.1964 1.0104 1.0104 0.8323 0.6541 0.3663 0.3663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22046.95667196
-Hartree energ DENC = -36761.38948725
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.27527413
PAW double counting = 34959.13915620 -34289.56704265
entropy T*S EENTRO = -0.01886356
eigenvalues EBANDS = -2571.66019506
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.38261204 eV
energy without entropy = -444.36374848 energy(sigma->0) = -444.37632418
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) :-0.3579758E-02 (-0.4642048E-03)
number of electron 325.9999638 magnetization
augmentation part 9.1617741 magnetization
Broyden mixing:
rms(total) = 0.34802E-01 rms(broyden)= 0.34762E-01
rms(prec ) = 0.39189E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1700
2.5408 2.3609 1.6826 0.9971 0.9971 0.9216 0.8048 0.6592 0.3681 0.3681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22046.95667196
-Hartree energ DENC = -36762.36800603
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.33303377
PAW double counting = 34926.97618441 -34257.40092493
entropy T*S EENTRO = -0.01971571
eigenvalues EBANDS = -2570.74530948
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.38619180 eV
energy without entropy = -444.36647609 energy(sigma->0) = -444.37961989
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.1121775E-02 (-0.8952031E-04)
number of electron 325.9999638 magnetization
augmentation part 9.1462929 magnetization
Broyden mixing:
rms(total) = 0.65426E-02 rms(broyden)= 0.58117E-02
rms(prec ) = 0.83992E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2389
3.0351 2.3753 2.0656 1.0223 1.0223 0.9340 0.8933 0.8933 0.6501 0.3685
0.3685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22046.95667196
-Hartree energ DENC = -36762.93092590
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.37961445
PAW double counting = 34930.35394149 -34260.78613197
entropy T*S EENTRO = -0.01924278
eigenvalues EBANDS = -2570.22311502
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.38731357 eV
energy without entropy = -444.36807079 energy(sigma->0) = -444.38089931
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.3399621E-02 (-0.9156686E-04)
number of electron 325.9999639 magnetization
augmentation part 9.1389845 magnetization
Broyden mixing:
rms(total) = 0.14705E-01 rms(broyden)= 0.14548E-01
rms(prec ) = 0.16028E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2629
3.2633 2.4285 2.1134 1.0569 1.0569 0.9829 0.9829 0.9409 0.9409 0.6513
0.3683 0.3683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22046.95667196
-Hartree energ DENC = -36763.45945926
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.39999748
PAW double counting = 34919.04047278 -34249.47550725
entropy T*S EENTRO = -0.02005687
eigenvalues EBANDS = -2569.71470623
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39071319 eV
energy without entropy = -444.37065633 energy(sigma->0) = -444.38402757
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.1681217E-02 (-0.3733858E-04)
number of electron 325.9999638 magnetization
augmentation part 9.1451540 magnetization
Broyden mixing:
rms(total) = 0.33438E-02 rms(broyden)= 0.32621E-02
rms(prec ) = 0.41210E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2920
3.5033 2.3878 2.3878 1.1397 1.1397 1.0984 1.0984 0.9209 0.9209 0.8096
0.6529 0.3683 0.3683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22046.95667196
-Hartree energ DENC = -36763.71662517
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.39280428
PAW double counting = 34911.53484271 -34241.96619065
entropy T*S EENTRO = -0.01937342
eigenvalues EBANDS = -2569.45639832
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39239441 eV
energy without entropy = -444.37302099 energy(sigma->0) = -444.38593660
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) :-0.1476411E-02 (-0.2314323E-04)
number of electron 325.9999638 magnetization
augmentation part 9.1463550 magnetization
Broyden mixing:
rms(total) = 0.20481E-02 rms(broyden)= 0.20399E-02
rms(prec ) = 0.25966E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3560
3.7769 2.6673 2.6673 1.6070 1.0878 1.0878 1.0004 1.0004 1.0463 0.8271
0.8271 0.6518 0.3683 0.3683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22046.95667196
-Hartree energ DENC = -36763.97933212
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.39756225
PAW double counting = 34915.60342094 -34246.03491781
entropy T*S EENTRO = -0.01935563
eigenvalues EBANDS = -2569.19979462
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39387082 eV
energy without entropy = -444.37451519 energy(sigma->0) = -444.38741894
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1680
total energy-change (2. order) :-0.1052395E-02 (-0.1037231E-04)
number of electron 325.9999638 magnetization
augmentation part 9.1461269 magnetization
Broyden mixing:
rms(total) = 0.89849E-03 rms(broyden)= 0.89745E-03
rms(prec ) = 0.12659E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4426
5.1226 2.7347 2.4237 1.9171 1.1178 1.1178 1.0326 1.0326 1.0188 1.0188
0.8566 0.8566 0.6520 0.3683 0.3683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22046.95667196
-Hartree energ DENC = -36764.16650799
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.39771088
PAW double counting = 34922.65282025 -34253.08441483
entropy T*S EENTRO = -0.01935822
eigenvalues EBANDS = -2569.01371947
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39492321 eV
energy without entropy = -444.37556499 energy(sigma->0) = -444.38847047
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1512
total energy-change (2. order) :-0.4352422E-03 (-0.4297573E-05)
number of electron 325.9999638 magnetization
augmentation part 9.1460559 magnetization
Broyden mixing:
rms(total) = 0.69383E-03 rms(broyden)= 0.69297E-03
rms(prec ) = 0.84041E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5185
5.8008 2.9779 2.4530 2.2095 1.5705 1.0839 1.0839 0.3683 0.3683 1.0370
1.0370 0.6521 1.0541 0.9008 0.9008 0.7977
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22046.95667196
-Hartree energ DENC = -36764.27510565
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.39711555
PAW double counting = 34921.32095282 -34251.75183096
entropy T*S EENTRO = -0.01937424
eigenvalues EBANDS = -2568.90566214
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39535846 eV
energy without entropy = -444.37598422 energy(sigma->0) = -444.38890038
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1424
total energy-change (2. order) :-0.2198589E-03 (-0.2302361E-05)
number of electron 325.9999638 magnetization
augmentation part 9.1459302 magnetization
Broyden mixing:
rms(total) = 0.53907E-03 rms(broyden)= 0.53858E-03
rms(prec ) = 0.60311E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5184
6.3833 2.9581 2.3629 2.2295 1.0998 1.0998 1.2742 1.2742 1.0785 1.0785
0.3683 0.3683 0.9697 0.9697 0.6520 0.8228 0.8228
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22046.95667196
-Hartree energ DENC = -36764.34828846
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.39721775
PAW double counting = 34922.93619303 -34253.36737668
entropy T*S EENTRO = -0.01938227
eigenvalues EBANDS = -2568.83248785
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39557832 eV
energy without entropy = -444.37619604 energy(sigma->0) = -444.38911756
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 968
total energy-change (2. order) :-0.2444407E-04 (-0.2829893E-06)
number of electron 325.9999638 magnetization
augmentation part 9.1462386 magnetization
Broyden mixing:
rms(total) = 0.10173E-02 rms(broyden)= 0.10147E-02
rms(prec ) = 0.11100E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5592
6.8319 2.9304 2.4774 2.4774 1.3722 1.3722 1.4094 1.0779 1.0779 0.3683
0.3683 1.0636 1.0636 0.6520 0.9266 0.9266 0.8346 0.8346
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22046.95667196
-Hartree energ DENC = -36764.35851487
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.39673845
PAW double counting = 34922.29673332 -34252.72768991
entropy T*S EENTRO = -0.01934687
eigenvalues EBANDS = -2568.82206904
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39560276 eV
energy without entropy = -444.37625589 energy(sigma->0) = -444.38915380
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1184
total energy-change (2. order) :-0.6589773E-04 (-0.6416871E-06)
number of electron 325.9999638 magnetization
augmentation part 9.1464149 magnetization
Broyden mixing:
rms(total) = 0.11703E-02 rms(broyden)= 0.11698E-02
rms(prec ) = 0.12760E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5748
7.0901 3.4001 2.5234 2.5234 1.8342 1.1085 1.1085 1.1571 1.1571 0.3683
0.3683 1.0909 1.0909 1.0243 1.0243 0.6520 0.8387 0.8387 0.7217
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22046.95667196
-Hartree energ DENC = -36764.36762438
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.39571195
PAW double counting = 34921.07935987 -34251.51019598
entropy T*S EENTRO = -0.01933934
eigenvalues EBANDS = -2568.81212695
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39566866 eV
energy without entropy = -444.37632932 energy(sigma->0) = -444.38922221
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1080
total energy-change (2. order) :-0.2274163E-04 (-0.1735579E-06)
number of electron 325.9999638 magnetization
augmentation part 9.1460476 magnetization
Broyden mixing:
rms(total) = 0.32390E-03 rms(broyden)= 0.31389E-03
rms(prec ) = 0.34275E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5699
7.2483 3.2560 2.5540 2.5540 1.6013 1.2622 1.2622 1.3688 1.3688 1.1049
1.1049 0.3683 0.3683 0.9687 0.9687 0.6520 0.8328 0.8328 0.8609 0.8609
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22046.95667196
-Hartree energ DENC = -36764.37873066
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.39603382
PAW double counting = 34921.44676108 -34251.87786734
entropy T*S EENTRO = -0.01937908
eigenvalues EBANDS = -2568.80105539
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39569140 eV
energy without entropy = -444.37631232 energy(sigma->0) = -444.38923171
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.1119514E-04 (-0.1545360E-06)
number of electron 325.9999638 magnetization
augmentation part 9.1459092 magnetization
Broyden mixing:
rms(total) = 0.18614E-03 rms(broyden)= 0.18039E-03
rms(prec ) = 0.20316E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5757
7.3280 3.4887 2.6921 2.3570 1.9789 1.4418 1.4418 1.1726 1.1726 1.0806
1.0806 0.3683 0.3683 1.0282 1.0282 0.9635 0.9635 0.6520 0.8472 0.8472
0.7888
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22046.95667196
-Hartree energ DENC = -36764.38719203
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.39640762
PAW double counting = 34921.45822030 -34251.88938300
entropy T*S EENTRO = -0.01939300
eigenvalues EBANDS = -2568.79290864
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39570259 eV
energy without entropy = -444.37630960 energy(sigma->0) = -444.38923826
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 960
total energy-change (2. order) :-0.1039739E-04 (-0.6065871E-07)
number of electron 325.9999638 magnetization
augmentation part 9.1459077 magnetization
Broyden mixing:
rms(total) = 0.12691E-03 rms(broyden)= 0.12684E-03
rms(prec ) = 0.14225E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5991
7.3908 3.9559 2.8950 2.2408 2.2408 1.2173 1.2173 1.4083 1.4083 1.0931
1.0931 0.3683 0.3683 1.2065 1.0199 1.0199 0.6520 0.8998 0.8998 0.9174
0.8339 0.8339
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22046.95667196
-Hartree energ DENC = -36764.39679943
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.39674008
PAW double counting = 34921.67798946 -34252.10922882
entropy T*S EENTRO = -0.01939054
eigenvalues EBANDS = -2568.78356991
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39571299 eV
energy without entropy = -444.37632245 energy(sigma->0) = -444.38924948
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.7521099E-05 (-0.5960397E-07)
number of electron 325.9999638 magnetization
augmentation part 9.1459077 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22046.95667196
-Hartree energ DENC = -36764.40259479
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.39687998
PAW double counting = 34921.73587555 -34252.16710307
entropy T*S EENTRO = -0.01939150
eigenvalues EBANDS = -2568.77793284
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39572051 eV
energy without entropy = -444.37632901 energy(sigma->0) = -444.38925668
--------------------------------------------------------------------------------------------------------
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 -89.5893 2 -89.6313 3 -89.5877 4 -89.6009 5 -89.7237
6 -89.7397 7 -89.4615 8 -89.9348 9 -89.4615 10 -89.9274
11 -90.5419 12 -89.5633 13 -89.6053 14 -89.5700 15 -89.6451
16 -89.7228 17 -89.7258 18 -89.5727 19 -89.9268 20 -89.5815
21 -89.9357 22 -89.5851 23 -89.6389 24 -89.5877 25 -89.6020
26 -89.8628 27 -89.7127 28 -89.4374 29 -89.9351 30 -89.4562
31 -89.9266 32 -89.5670 33 -89.6044 34 -89.5669 35 -89.6439
36 -89.6703 37 -89.8435 38 -89.5945 39 -89.9234 40 -89.6037
41 -89.9327 42 -90.4803 43 -76.5678 44 -76.5914 45 -76.7277
46 -76.7334 47 -76.5145 48 -76.3388 49 -76.7311 50 -76.7305
51 -76.2864 52 -76.5354 53 -76.7261 54 -76.7314 55 -76.5682
56 -76.5240 57 -76.7332 58 -76.7254 59 -39.7998 60 -40.0378
61 -40.0689 62 -39.7420 63 -40.2411 64 -40.0667 65 -40.0386
66 -40.1664 67 -39.7107 68 -40.0419 69 -40.0672 70 -39.7323
71 -40.0665 72 -40.0350 73 -38.5560 74 -68.3974 75 -80.8040
76 -80.5598 77 -80.5744 78 -81.0224 79 -79.9467 80 -79.6744
E-fermi : -0.5586 XC(G=0): -5.5579 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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3 -24.6183 2.00000
4 -24.5698 2.00000
5 -24.0833 2.00000
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129 -3.4643 2.00000
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134 -3.2138 2.00000
135 -3.2019 2.00000
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160 -1.2021 2.00005
161 -1.0000 2.00775
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175 1.2899 -0.00000
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178 1.6168 -0.00000
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180 1.8098 -0.00000
181 1.9396 -0.00000
182 1.9425 -0.00000
183 2.3111 -0.00000
184 2.3214 -0.00000
185 2.3915 -0.00000
186 2.4696 -0.00000
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188 2.5117 -0.00000
189 2.6390 -0.00000
190 2.6839 -0.00000
191 2.7022 -0.00000
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196 3.0558 -0.00000
197 3.0613 -0.00000
198 3.1432 -0.00000
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200 3.4017 -0.00000
201 3.4265 -0.00000
202 3.4303 -0.00000
203 3.4473 -0.00000
204 3.4518 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2928 2.00000
2 -25.1348 2.00000
3 -24.6178 2.00000
4 -24.5693 2.00000
5 -24.0832 2.00000
6 -21.3108 2.00000
7 -21.3094 2.00000
8 -21.2776 2.00000
9 -21.2762 2.00000
10 -21.1996 2.00000
11 -21.1686 2.00000
12 -20.9166 2.00000
13 -20.6922 2.00000
14 -20.6438 2.00000
15 -20.6173 2.00000
16 -20.6161 2.00000
17 -20.5772 2.00000
18 -20.5757 2.00000
19 -20.5725 2.00000
20 -20.5464 2.00000
21 -20.3905 2.00000
22 -20.3527 2.00000
23 -16.4479 2.00000
24 -11.5919 2.00000
25 -11.5820 2.00000
26 -10.9929 2.00000
27 -10.9515 2.00000
28 -10.7822 2.00000
29 -10.6957 2.00000
30 -10.5903 2.00000
31 -10.5740 2.00000
32 -10.5435 2.00000
33 -10.4065 2.00000
34 -10.3437 2.00000
35 -10.2718 2.00000
36 -10.1329 2.00000
37 -10.0669 2.00000
38 -10.0401 2.00000
39 -10.0019 2.00000
40 -9.5986 2.00000
41 -9.5584 2.00000
42 -9.4390 2.00000
43 -9.3767 2.00000
44 -9.3115 2.00000
45 -9.2466 2.00000
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47 -9.1441 2.00000
48 -9.1101 2.00000
49 -9.0784 2.00000
50 -8.5779 2.00000
51 -8.4605 2.00000
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54 -8.2105 2.00000
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62 -7.2795 2.00000
63 -7.2723 2.00000
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65 -7.1426 2.00000
66 -7.1173 2.00000
67 -6.9679 2.00000
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69 -6.8691 2.00000
70 -6.6306 2.00000
71 -6.5244 2.00000
72 -6.4793 2.00000
73 -6.4167 2.00000
74 -6.4018 2.00000
75 -6.3015 2.00000
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77 -5.9607 2.00000
78 -5.8447 2.00000
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80 -5.7768 2.00000
81 -5.7363 2.00000
82 -5.7227 2.00000
83 -5.6554 2.00000
84 -5.6318 2.00000
85 -5.5908 2.00000
86 -5.5201 2.00000
87 -5.4285 2.00000
88 -5.4012 2.00000
89 -5.2381 2.00000
90 -5.2194 2.00000
91 -5.2051 2.00000
92 -5.1809 2.00000
93 -5.1276 2.00000
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95 -5.0874 2.00000
96 -4.9752 2.00000
97 -4.9426 2.00000
98 -4.9133 2.00000
99 -4.8732 2.00000
100 -4.8386 2.00000
101 -4.7799 2.00000
102 -4.7507 2.00000
103 -4.7352 2.00000
104 -4.6851 2.00000
105 -4.6656 2.00000
106 -4.6438 2.00000
107 -4.5557 2.00000
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110 -4.3790 2.00000
111 -4.3551 2.00000
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114 -4.2557 2.00000
115 -4.2460 2.00000
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118 -4.1095 2.00000
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120 -4.0442 2.00000
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122 -3.9564 2.00000
123 -3.8600 2.00000
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125 -3.7361 2.00000
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128 -3.6365 2.00000
129 -3.5888 2.00000
130 -3.5812 2.00000
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133 -3.2317 2.00000
134 -3.1968 2.00000
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k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
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2 -25.1341 2.00000
3 -24.6181 2.00000
4 -24.5695 2.00000
5 -24.0830 2.00000
6 -21.4517 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 28005.29122-33463.63163 27505.23156 94.81638 -103.12781 -147.63014
Hartree 32440.04428-27193.96835 31518.37862 82.92503 -103.71994 -93.43703
E(xc) -1327.94492 -1329.52355 -1327.34974 0.09191 0.00651 -0.20689
Local -64695.59382 56379.57589-63250.12379 -190.79299 211.03690 217.71487
n-local 896.89347 907.46124 909.55490 -2.50755 1.52651 0.28037
augment -25.89510 -17.44476 -26.39525 1.27586 -0.82638 5.17729
Kinetic 4559.53250 4555.37722 4506.33367 13.99269 -5.55407 16.78236
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1157079 -17.5973081 -19.8133765 -0.1986811 -0.6582663 -1.3191634
in kB -2.3734129 -13.4048761 -15.0929821 -0.1513467 -0.5014391 -1.0048822
external PRESSURE = -10.2904237 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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FORCES acting on ions
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 -.109E+03 -.352E+02 -.527E+01 0.815E+00 0.466E+01 -.571E-04 -.654E-04 0.779E-04
0.126E+02 -.141E+03 -.131E+02 -.129E+02 0.147E+03 0.133E+02 0.342E+00 -.663E+01 -.229E+00 0.536E-04 0.522E-03 -.559E-04
0.175E+02 -.484E+03 -.222E+02 -.180E+02 0.481E+03 0.228E+02 0.426E+00 0.315E+01 -.605E+00 0.523E-04 0.158E-02 -.820E-04
-.207E+03 -.755E+03 -.504E+02 0.248E+03 0.769E+03 0.425E+02 -.411E+02 -.140E+02 0.792E+01 -.154E-03 0.127E-02 -.180E-03
-.431E+02 -.766E+03 0.328E+03 0.530E+02 0.786E+03 -.371E+03 -.983E+01 -.197E+02 0.428E+02 0.943E-04 0.106E-02 0.630E-03
0.477E+02 -.785E+03 -.323E+03 -.569E+02 0.803E+03 0.366E+03 0.921E+01 -.175E+02 -.434E+02 -.306E-04 0.119E-02 -.338E-03
0.196E+03 -.744E+03 0.530E+02 -.236E+03 0.756E+03 -.475E+02 0.401E+02 -.121E+02 -.553E+01 0.164E-03 0.117E-02 0.142E-03
0.156E+03 -.752E+03 -.201E+03 -.165E+03 0.761E+03 0.212E+03 0.923E+01 -.863E+01 -.115E+02 0.188E-02 0.467E-03 -.206E-02
-.189E+03 -.686E+03 0.251E+03 0.199E+03 0.687E+03 -.263E+03 -.103E+02 -.171E+00 0.128E+02 -.203E-02 0.124E-02 0.287E-02
-----------------------------------------------------------------------------------------------
-.703E+02 0.212E+01 0.577E+01 -.199E-12 -.682E-12 0.000E+00 0.703E+02 -.210E+01 -.578E+01 -.472E-03 0.699E-02 0.853E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50088 7.77624 0.68512 -0.000381 0.000202 0.009849
6.50187 9.75624 4.82074 -0.007389 -0.013093 0.002327
0.75278 7.77408 2.09371 -0.004886 -0.003998 -0.008440
0.75270 9.70509 3.44755 -0.011361 -0.023751 0.001527
6.55078 13.69713 4.72304 -0.016959 0.012199 -0.000622
0.78755 13.60403 3.33561 0.024769 0.008925 0.036924
6.51908 11.61199 0.70174 -0.016915 -0.014186 -0.005863
6.47412 5.80368 4.79108 -0.001044 0.000501 -0.001517
0.76033 11.60608 2.09133 0.021411 -0.013394 0.020210
0.72618 5.78530 3.40501 -0.000720 0.006762 -0.003800
2.57580 16.61830 5.69506 0.013517 -0.017197 -0.009933
6.50324 7.79038 6.11812 0.001009 -0.000679 -0.004521
6.50881 9.71538 10.17612 0.001272 -0.033545 -0.002351
0.75678 7.80003 7.51576 -0.003284 -0.014271 -0.007119
0.76024 9.77647 8.80180 0.006116 -0.015132 0.002586
6.52175 13.60715 10.28698 0.016097 -0.011969 -0.012114
0.77310 13.70650 8.92882 0.003876 -0.038604 0.000437
6.51398 11.75066 6.10020 -0.005734 -0.008714 0.013054
6.47421 5.78416 10.21502 0.004318 0.012630 0.006846
0.75705 11.77005 7.51296 -0.001763 0.024581 0.017689
0.72779 5.80571 8.83156 0.000293 0.002868 0.000865
2.66763 7.77300 0.68539 0.009097 0.002286 0.008923
2.67104 9.75039 4.81550 0.003431 -0.003805 -0.007927
4.58419 7.77458 2.09237 0.003654 0.005372 -0.001982
4.58861 9.70853 3.44410 0.014592 -0.020431 -0.010377
2.71591 13.64446 4.68872 0.008763 -0.028490 -0.002673
4.64709 13.61353 3.33650 -0.041644 0.012003 0.037506
2.67963 11.59779 0.72413 0.011173 0.003781 -0.028049
2.64243 5.80161 4.79019 0.006405 -0.004494 -0.003142
4.60909 11.61221 2.08619 -0.019712 0.012692 0.041079
4.55795 5.78608 3.40466 0.005858 0.010488 -0.005977
2.67077 7.78844 6.11506 0.000008 -0.017965 0.005582
2.67354 9.71202 10.17961 0.000779 -0.016248 0.008264
4.58607 7.79222 7.51394 0.005689 -0.011079 -0.003718
4.59108 9.76136 8.80561 -0.003147 -0.006767 0.007177
2.67540 13.58522 10.31127 0.000720 -0.001632 -0.011120
4.58505 13.63538 8.94685 -0.021889 0.023908 -0.016816
2.67264 11.73187 6.10844 0.006787 0.031787 -0.003759
2.64251 5.78264 10.21624 0.000455 0.005421 0.007226
4.59485 11.73995 7.50274 0.004493 0.015075 0.013128
4.55784 5.80276 8.83157 0.002725 -0.006588 0.003335
4.59261 16.65663 8.05799 0.044553 -0.030053 -0.015212
2.72733 15.00027 5.63541 0.051441 0.011748 -0.018584
0.85213 14.93426 2.30271 -0.008118 -0.005808 -0.003663
2.55954 4.50368 5.86641 -0.001480 -0.004166 0.004675
0.64201 4.47649 2.34131 0.000958 0.001740 0.000222
2.77395 14.91071 0.50602 0.011812 -0.001324 0.018066
0.91766 15.14210 8.11460 -0.058599 0.029692 0.006144
2.55864 4.47600 0.44485 -0.000486 -0.004189 0.000445
0.64421 4.51519 7.74613 -0.001248 0.000114 -0.001692
6.50103 15.06109 5.66336 -0.109550 -0.118088 -0.024772
4.70481 14.93372 2.29388 -0.001204 -0.015038 -0.006762
6.39012 4.50695 5.86880 0.000510 -0.000562 0.002643
4.47488 4.47711 2.34105 0.001197 0.001992 0.000982
6.60272 14.93688 0.48084 -0.006911 -0.000645 0.008095
4.54678 15.03193 8.06624 -0.030885 -0.025591 -0.005747
6.39064 4.47758 0.44408 0.001426 0.004740 -0.002203
4.47484 4.51148 7.74750 -0.000844 -0.007033 -0.001971
0.08834 15.02570 1.64782 -0.004118 0.011161 0.004519
7.15060 4.42447 6.52114 0.003398 -0.000264 0.001322
1.40021 4.38899 1.68864 0.002347 0.001977 0.001673
2.00772 15.03210 1.15195 0.001516 -0.013346 -0.009004
0.15841 15.74893 8.00682 -0.018327 -0.027052 0.011856
7.14859 4.39109 1.09740 0.000207 0.001940 -0.002103
1.40522 4.42836 7.09491 0.002717 0.002374 0.001025
7.20673 15.73642 5.61690 0.068138 0.081649 -0.017437
3.92965 15.02934 1.65138 0.008225 0.003856 0.011769
3.31962 4.41969 6.51877 0.003073 0.002324 0.001738
5.23288 4.39093 1.68794 0.000627 0.000567 0.001542
5.83674 15.03795 1.13434 0.001890 0.009343 0.000482
3.31674 4.38999 1.09793 0.001551 0.000732 -0.000776
5.23581 4.42757 7.09579 0.002580 -0.000619 -0.000005
3.45995 18.33143 6.96080 0.002056 -0.024128 -0.011413
3.51609 17.28925 6.92286 -0.062677 0.057368 0.015300
6.13334 17.06200 7.80102 -0.029362 -0.000803 0.023355
2.89239 17.23382 4.25698 0.052283 -0.022032 0.002702
4.29472 17.21952 9.52397 -0.003548 -0.009593 -0.032600
0.99373 16.92230 5.87009 0.014309 0.051424 -0.009250
3.39616 20.06474 7.06311 0.021016 0.033429 -0.029666
4.41021 19.86120 5.79660 0.019053 0.136719 -0.018412
-----------------------------------------------------------------------------------
total drift: 0.037723 0.030465 -0.009379
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.3957205131 eV
energy without entropy= -444.3763290138 energy(sigma->0) = -444.38925668
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.924 0.057 1.705
2 0.723 0.925 0.061 1.710
3 0.724 0.925 0.057 1.706
4 0.723 0.932 0.062 1.718
5 0.704 0.926 0.164 1.793
6 0.709 0.929 0.151 1.790
7 0.725 0.942 0.060 1.727
8 0.706 0.915 0.148 1.769
9 0.725 0.943 0.060 1.728
10 0.706 0.917 0.148 1.771
11 0.628 0.954 0.483 2.065
12 0.725 0.926 0.057 1.708
13 0.723 0.931 0.062 1.716
14 0.725 0.925 0.057 1.707
15 0.724 0.923 0.060 1.707
16 0.709 0.930 0.152 1.791
17 0.705 0.924 0.163 1.792
18 0.725 0.921 0.056 1.702
19 0.706 0.917 0.148 1.771
20 0.726 0.917 0.055 1.698
21 0.706 0.915 0.148 1.769
22 0.724 0.925 0.057 1.706
23 0.723 0.927 0.061 1.711
24 0.724 0.924 0.057 1.705
25 0.723 0.931 0.062 1.716
26 0.704 0.918 0.165 1.787
27 0.710 0.926 0.151 1.787
28 0.725 0.943 0.060 1.728
29 0.706 0.916 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 0.927 0.057 1.709
33 0.723 0.930 0.062 1.716
34 0.725 0.927 0.057 1.709
35 0.723 0.925 0.061 1.709
36 0.709 0.932 0.152 1.794
37 0.704 0.920 0.166 1.791
38 0.724 0.922 0.056 1.703
39 0.706 0.918 0.148 1.772
40 0.724 0.921 0.056 1.701
41 0.706 0.916 0.148 1.770
42 0.628 0.956 0.486 2.069
43 1.236 2.976 0.005 4.217
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 2.936 0.009 4.192
48 1.245 2.941 0.010 4.196
49 1.247 2.931 0.009 4.188
50 1.247 2.932 0.009 4.188
51 1.244 2.943 0.010 4.197
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 4.190
56 1.235 2.978 0.005 4.219
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 0.154
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 0.136 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 0.143
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.144 0.004 0.000 0.149
74 0.959 2.264 0.008 3.232
75 1.472 3.753 0.005 5.230
76 1.474 3.750 0.006 5.230
77 1.474 3.750 0.006 5.230
78 1.471 3.756 0.005 5.232
79 1.503 3.557 0.004 5.064
80 1.505 3.545 0.004 5.053
--------------------------------------------------
tot 61.82 110.41 5.01 177.24
total amount of memory used by VASP MPI-rank0 810213. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9198. 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): 749.529
User time (sec): 747.449
System time (sec): 2.080
Elapsed time (sec): 749.717
Maximum memory used (kb): 1600240.
Average memory used (kb): N/A
Minor page faults: 161000
Major page faults: 0
Voluntary context switches: 8529