./iterations/neb0_image07_iter35_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 16:04:07
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.849 0.308 0.063- 13 2.36 24 2.38 3 2.38 19 2.38
2 0.850 0.385 0.444- 12 2.35 25 2.35 4 2.35 18 2.37
3 0.099 0.307 0.193- 4 2.36 1 2.38 22 2.38 10 2.38
4 0.099 0.383 0.318- 9 2.34 2 2.35 3 2.36 23 2.36
5 0.857 0.542 0.437- 51 1.66 6 2.36 27 2.37 18 2.38
6 0.104 0.538 0.307- 44 1.68 9 2.36 5 2.36 26 2.37
7 0.848 0.459 0.066- 13 2.34 16 2.35 30 2.36 9 2.36
8 0.845 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 2.36 28 2.36 7 2.36
10 0.095 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38
11 0.339 0.661 0.520- 76 1.60 43 1.64 78 1.67 74 1.72 80 1.95
12 0.850 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.849 0.384 0.939- 7 2.34 35 2.36 1 2.36 15 2.36
14 0.099 0.309 0.694- 15 2.37 32 2.37 12 2.37 21 2.39
15 0.100 0.387 0.813- 13 2.36 33 2.36 14 2.37 20 2.39
16 0.851 0.537 0.950- 55 1.68 7 2.35 17 2.36 37 2.37
17 0.101 0.542 0.824- 48 1.64 16 2.36 36 2.36 20 2.40
18 0.851 0.464 0.561- 2 2.37 5 2.38 20 2.38 40 2.38
19 0.845 0.229 0.943- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.100 0.466 0.692- 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 0.349 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 4 2.36 32 2.36 38 2.38
24 0.599 0.308 0.193- 25 2.36 1 2.38 22 2.38 31 2.38
25 0.600 0.384 0.318- 30 2.34 2 2.35 23 2.35 24 2.36
26 0.355 0.542 0.434- 43 1.64 27 2.35 6 2.37 38 2.40
27 0.606 0.540 0.310- 52 1.68 26 2.35 5 2.37 30 2.37
28 0.352 0.459 0.068- 33 2.34 36 2.34 9 2.36 30 2.37
29 0.345 0.229 0.442- 45 1.69 10 2.37 31 2.37 32 2.39
30 0.602 0.460 0.197- 25 2.34 7 2.36 28 2.37 27 2.37
31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38
32 0.349 0.308 0.565- 23 2.36 34 2.37 14 2.37 29 2.39
33 0.350 0.384 0.940- 28 2.34 22 2.36 35 2.36 15 2.36
34 0.599 0.308 0.694- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.600 0.386 0.812- 13 2.36 34 2.36 33 2.36 40 2.37
36 0.350 0.537 0.952- 47 1.68 28 2.34 37 2.36 17 2.36
37 0.599 0.540 0.823- 56 1.65 36 2.36 16 2.37 40 2.38
38 0.351 0.465 0.562- 40 2.38 23 2.38 20 2.38 26 2.40
39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.601 0.465 0.692- 35 2.37 38 2.38 37 2.38 18 2.38
41 0.595 0.230 0.815- 58 1.69 19 2.36 39 2.36 34 2.39
42 0.599 0.660 0.744- 77 1.59 75 1.59 56 1.63 74 1.71
43 0.362 0.597 0.515- 26 1.64 11 1.64
44 0.112 0.590 0.210- 59 1.01 6 1.68
45 0.334 0.178 0.541- 68 1.00 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.364 0.589 0.046- 62 1.01 36 1.68
48 0.127 0.603 0.776- 63 0.98 17 1.64
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.084 0.179 0.714- 65 1.01 21 1.69
51 0.862 0.592 0.534- 66 0.98 5 1.66
52 0.614 0.591 0.212- 67 1.01 27 1.68
53 0.834 0.178 0.541- 60 1.01 8 1.69
54 0.585 0.178 0.216- 69 1.00 31 1.69
55 0.862 0.590 0.044- 70 1.01 16 1.68
56 0.597 0.596 0.745- 42 1.63 37 1.65
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.584 0.179 0.714- 72 1.01 41 1.69
59 0.012 0.594 0.150- 44 1.01
60 0.933 0.175 0.601- 53 1.01
61 0.183 0.174 0.156- 46 1.00
62 0.263 0.594 0.106- 47 1.01
63 0.073 0.624 0.711- 48 0.98
64 0.933 0.174 0.101- 57 1.00
65 0.184 0.176 0.654- 50 1.01
66 0.946 0.622 0.525- 51 0.98
67 0.514 0.594 0.152- 52 1.01
68 0.434 0.175 0.601- 45 1.00
69 0.683 0.174 0.156- 54 1.00
70 0.763 0.594 0.105- 55 1.01
71 0.433 0.174 0.101- 49 1.00
72 0.684 0.175 0.654- 58 1.01
73 0.438 0.751 0.654- 79 0.97
74 0.450 0.686 0.644- 42 1.71 11 1.72
75 0.794 0.679 0.720- 42 1.59
76 0.292 0.678 0.381- 11 1.60
77 0.548 0.680 0.878- 42 1.59
78 0.135 0.667 0.573- 11 1.67
79 0.434 0.789 0.661- 73 0.97
80 0.568 0.691 0.490- 11 1.95
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)
0.849074330 0.307635740 0.062776670
0.849645830 0.385216280 0.444481010
0.099006560 0.307364730 0.192663380
0.098979570 0.383476640 0.317572580
0.857381990 0.541679530 0.437461930
0.104052480 0.537846790 0.307142620
0.848294200 0.458837350 0.066077060
0.845437310 0.229716280 0.442114990
0.099623260 0.458648860 0.192554610
0.095249140 0.228974130 0.313846290
0.338530910 0.660813560 0.519655320
0.849528080 0.307965890 0.564897090
0.849432330 0.384287520 0.939196950
0.099302810 0.308934130 0.694254250
0.100038140 0.387331520 0.813021100
0.850776540 0.537120230 0.949646980
0.100800590 0.542063290 0.823789240
0.850905710 0.464181410 0.561011630
0.845455180 0.228979320 0.942578030
0.100144450 0.466057300 0.691830540
0.095594740 0.230040240 0.814956590
0.349102610 0.307628200 0.062851390
0.349587500 0.385211520 0.443693460
0.599142280 0.307771080 0.192653420
0.600169710 0.383710240 0.318120920
0.355047850 0.541899460 0.434227460
0.606494720 0.539815340 0.310315690
0.352405480 0.458812720 0.067831760
0.345248960 0.229484940 0.441931840
0.601770830 0.459911960 0.196568760
0.595399710 0.229351010 0.313935080
0.348848700 0.307826110 0.564683020
0.350399840 0.384458940 0.939812740
0.599120990 0.308366950 0.693564810
0.599853230 0.386418160 0.812255100
0.350015130 0.536803120 0.951644460
0.599025830 0.539919180 0.823360320
0.350631300 0.464542120 0.561707240
0.345569460 0.228966600 0.942701930
0.601036140 0.464625190 0.691746250
0.595451040 0.229686880 0.814753770
0.598637830 0.659972450 0.744124080
0.362371280 0.596515800 0.514534630
0.112176970 0.589590830 0.210085810
0.334477440 0.178033530 0.540649830
0.084148760 0.177226030 0.215976800
0.364089290 0.589075510 0.046497900
0.127201460 0.603075340 0.776267690
0.334325450 0.177396700 0.041041200
0.084497060 0.179360590 0.714135690
0.862308420 0.592430080 0.534000180
0.614499410 0.591068670 0.212106560
0.834236520 0.178342870 0.541021050
0.584552340 0.177654990 0.215914690
0.861718020 0.589762000 0.043812260
0.597109580 0.595643550 0.744927800
0.834436020 0.177412790 0.040909200
0.584345060 0.178804710 0.714499910
0.012434150 0.593716720 0.149916590
0.933425880 0.175148550 0.601254110
0.183148990 0.173750130 0.155823520
0.263387000 0.593765420 0.105815370
0.072614420 0.623957080 0.710514110
0.933390750 0.173889760 0.101105990
0.184005010 0.175698490 0.654304740
0.946363260 0.621535530 0.525250710
0.514207910 0.594419040 0.151768730
0.433549190 0.174688140 0.600897480
0.683499830 0.174116690 0.155729750
0.762894420 0.594116770 0.104719330
0.433335420 0.173979230 0.101214790
0.683682910 0.175408750 0.654430390
0.438237980 0.751225370 0.653603180
0.449911800 0.686433480 0.643954060
0.793514810 0.678897030 0.719843740
0.292271800 0.677672360 0.381407240
0.548075040 0.680238410 0.878320860
0.135251720 0.667304730 0.572949500
0.434304500 0.789386150 0.661421990
0.567829580 0.691339600 0.489611570
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)
0.84907433 0.30763574 0.06277667
0.84964583 0.38521628 0.44448101
0.09900656 0.30736473 0.19266338
0.09897957 0.38347664 0.31757258
0.85738199 0.54167953 0.43746193
0.10405248 0.53784679 0.30714262
0.84829420 0.45883735 0.06607706
0.84543731 0.22971628 0.44211499
0.09962326 0.45864886 0.19255461
0.09524914 0.22897413 0.31384629
0.33853091 0.66081356 0.51965532
0.84952808 0.30796589 0.56489709
0.84943233 0.38428752 0.93919695
0.09930281 0.30893413 0.69425425
0.10003814 0.38733152 0.81302110
0.85077654 0.53712023 0.94964698
0.10080059 0.54206329 0.82378924
0.85090571 0.46418141 0.56101163
0.84545518 0.22897932 0.94257803
0.10014445 0.46605730 0.69183054
0.09559474 0.23004024 0.81495659
0.34910261 0.30762820 0.06285139
0.34958750 0.38521152 0.44369346
0.59914228 0.30777108 0.19265342
0.60016971 0.38371024 0.31812092
0.35504785 0.54189946 0.43422746
0.60649472 0.53981534 0.31031569
0.35240548 0.45881272 0.06783176
0.34524896 0.22948494 0.44193184
0.60177083 0.45991196 0.19656876
0.59539971 0.22935101 0.31393508
0.34884870 0.30782611 0.56468302
0.35039984 0.38445894 0.93981274
0.59912099 0.30836695 0.69356481
0.59985323 0.38641816 0.81225510
0.35001513 0.53680312 0.95164446
0.59902583 0.53991918 0.82336032
0.35063130 0.46454212 0.56170724
0.34556946 0.22896660 0.94270193
0.60103614 0.46462519 0.69174625
0.59545104 0.22968688 0.81475377
0.59863783 0.65997245 0.74412408
0.36237128 0.59651580 0.51453463
0.11217697 0.58959083 0.21008581
0.33447744 0.17803353 0.54064983
0.08414876 0.17722603 0.21597680
0.36408929 0.58907551 0.04649790
0.12720146 0.60307534 0.77626769
0.33432545 0.17739670 0.04104120
0.08449706 0.17936059 0.71413569
0.86230842 0.59243008 0.53400018
0.61449941 0.59106867 0.21210656
0.83423652 0.17834287 0.54102105
0.58455234 0.17765499 0.21591469
0.86171802 0.58976200 0.04381226
0.59710958 0.59564355 0.74492780
0.83443602 0.17741279 0.04090920
0.58434506 0.17880471 0.71449991
0.01243415 0.59371672 0.14991659
0.93342588 0.17514855 0.60125411
0.18314899 0.17375013 0.15582352
0.26338700 0.59376542 0.10581537
0.07261442 0.62395708 0.71051411
0.93339075 0.17388976 0.10110599
0.18400501 0.17569849 0.65430474
0.94636326 0.62153553 0.52525071
0.51420791 0.59441904 0.15176873
0.43354919 0.17468814 0.60089748
0.68349983 0.17411669 0.15572975
0.76289442 0.59411677 0.10471933
0.43333542 0.17397923 0.10121479
0.68368291 0.17540875 0.65443039
0.43823798 0.75122537 0.65360318
0.44991180 0.68643348 0.64395406
0.79351481 0.67889703 0.71984374
0.29227180 0.67767236 0.38140724
0.54807504 0.68023841 0.87832086
0.13525172 0.66730473 0.57294950
0.43430450 0.78938615 0.66142199
0.56782958 0.69133960 0.48961157
position of ions in cartesian coordinates (Angst):
6.50654150 7.79124428 0.68032709
6.51092096 9.75606455 4.81695627
0.75869717 7.78438062 2.08794314
0.75849034 9.71200608 3.44161662
6.57020393 13.71868411 4.74088868
0.79736456 13.62161537 3.32858443
6.50056328 11.62060649 0.71609428
6.47867065 5.81784045 4.79131510
0.76342300 11.61583276 2.08676437
0.72990368 5.79904461 3.40123384
2.59419622 16.73589638 5.63163981
6.51001863 7.79960572 6.12193664
6.50928489 9.73254259 10.17832154
0.76096736 7.82412756 7.52381381
0.76660227 9.80963554 8.81092105
6.51958570 13.60321437 10.29157123
0.77244500 13.72840330 8.92761818
6.52057555 11.75595123 6.07982890
6.47880759 5.79917605 10.21496318
0.76741693 11.80346039 7.49754744
0.73255205 5.82604513 8.83189645
2.67520821 7.79105332 0.68113685
2.67892397 9.75594400 4.80842139
4.59128721 7.79467193 2.08783520
4.59916050 9.71792228 3.44755912
2.72076718 13.72425410 4.70583588
4.64762969 13.67147126 3.36297181
2.70051843 11.61998271 0.73511042
2.64567731 5.81198149 4.78933025
4.61143005 11.64782228 2.13026676
4.56260752 5.80858955 3.40219609
2.67326247 7.79606563 6.11961671
2.68514901 9.73688401 10.18499501
4.59112406 7.80976305 7.51634217
4.59673529 9.78650360 8.80261971
2.68220094 13.59518318 10.31321844
4.59039484 13.67410114 8.92296986
2.68692272 11.76508664 6.08736740
2.64813333 5.79885390 10.21630592
4.60580004 11.76719049 7.49663397
4.56300086 5.81709586 8.82969844
4.58742156 16.71459426 8.06426613
2.77688736 15.10747845 5.57614556
0.85962334 14.93209528 2.27675455
2.56313407 4.50891279 5.85916278
0.64484036 4.48846188 2.34059674
2.79005264 14.91904418 0.50390983
0.97475751 15.27360668 8.41261479
2.56196936 4.49278430 0.44477416
0.64750942 4.54252217 7.73927415
6.60795565 15.00400269 5.78709879
4.70897043 14.96952335 2.29865394
6.39283788 4.51674719 5.86318578
4.47948304 4.49932581 2.33992363
6.60343136 14.93643036 0.47480485
4.57571042 15.08538768 8.07297625
6.39436666 4.49319180 0.44334364
4.47789463 4.52844385 7.74322129
0.09528413 15.03658839 1.62468506
7.15293586 4.43584721 6.51594712
1.40348903 4.40043054 1.68870000
2.01836092 15.03782178 1.14674868
0.55645156 15.80246180 7.70002614
7.15266666 4.40396684 1.09571190
1.41004879 4.44977510 7.09087059
7.25207630 15.74113314 5.69227851
3.94042664 15.05437549 1.64475719
3.32233080 4.42418677 6.51208222
5.23772755 4.40971411 1.68768379
5.84613623 15.04672014 1.13487061
3.32069266 4.40623277 1.09689100
5.23913051 4.44243708 7.09223229
3.35826146 19.02568397 7.08326760
3.44771911 17.38475160 6.97869758
6.08078334 17.19388196 7.80113377
2.23970803 17.16286572 4.13340943
4.19995384 17.22785402 9.51859152
1.03644746 16.90029305 6.20920270
3.32811881 19.99215151 7.16800208
4.35133485 17.50900498 5.30604788
--------------------------------------------------------------------------------------------------------
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 810217. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9202. 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 2354
Maximum index for augmentation-charges 4211 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) : 0.2102858E+04 (-0.1160373E+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 = 23620.67090518
-Hartree energ DENC = -37795.90028468
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.18313244
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01374218
eigenvalues EBANDS = -532.19693448
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2102.85791353 eV
energy without entropy = 2102.84417135 energy(sigma->0) = 2102.85333280
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2152
total energy-change (2. order) :-0.2241372E+04 (-0.2152548E+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 = 23620.67090518
-Hartree energ DENC = -37795.90028468
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.18313244
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01599795
eigenvalues EBANDS = -2773.57129077
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -138.51418699 eV
energy without entropy = -138.53018494 energy(sigma->0) = -138.51951964
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.3259256E+03 (-0.3210470E+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 = 23620.67090518
-Hartree energ DENC = -37795.90028468
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.18313244
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02996496
eigenvalues EBANDS = -3099.45094373
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -464.43980287 eV
energy without entropy = -464.40983791 energy(sigma->0) = -464.42981455
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.1281980E+02 (-0.1277372E+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 = 23620.67090518
-Hartree energ DENC = -37795.90028468
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.18313244
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03063047
eigenvalues EBANDS = -3112.27008144
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.25960609 eV
energy without entropy = -477.22897561 energy(sigma->0) = -477.24939593
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2104
total energy-change (2. order) :-0.4679960E+00 (-0.4677187E+00)
number of electron 325.9999967 magnetization
augmentation part 12.2423205 magnetization
Broyden mixing:
rms(total) = 0.42968E+01 rms(broyden)= 0.42935E+01
rms(prec ) = 0.44910E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23620.67090518
-Hartree energ DENC = -37795.90028468
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.18313244
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03067340
eigenvalues EBANDS = -3112.73803449
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.72760206 eV
energy without entropy = -477.69692867 energy(sigma->0) = -477.71737760
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) : 0.2928137E+02 (-0.1476254E+02)
number of electron 325.9999970 magnetization
augmentation part 9.3772169 magnetization
Broyden mixing:
rms(total) = 0.27226E+01 rms(broyden)= 0.27201E+01
rms(prec ) = 0.27746E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8993
0.8993
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23620.67090518
-Hartree energ DENC = -38204.45750394
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.67730357
PAW double counting = 19920.01328572 -19251.15534684
entropy T*S EENTRO = 0.04536669
eigenvalues EBANDS = -2695.12211326
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -448.44622866 eV
energy without entropy = -448.49159535 energy(sigma->0) = -448.46135089
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) : 0.2688551E+01 (-0.2459119E+01)
number of electron 325.9999976 magnetization
augmentation part 8.8626274 magnetization
Broyden mixing:
rms(total) = 0.12624E+01 rms(broyden)= 0.12621E+01
rms(prec ) = 0.12934E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1001
1.1001 1.1001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23620.67090518
-Hartree energ DENC = -38246.44789211
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.42988543
PAW double counting = 26887.90159731 -26218.86528568
entropy T*S EENTRO = -0.02247960
eigenvalues EBANDS = -2654.30628256
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.75767781 eV
energy without entropy = -445.73519822 energy(sigma->0) = -445.75018461
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) :-0.4470478E+00 (-0.1103846E+01)
number of electron 325.9999981 magnetization
augmentation part 9.4662157 magnetization
Broyden mixing:
rms(total) = 0.97177E+00 rms(broyden)= 0.96755E+00
rms(prec ) = 0.10815E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0485
1.5852 0.7801 0.7801
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23620.67090518
-Hartree energ DENC = -38253.03103605
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.99183474
PAW double counting = 30775.79718981 -30106.08490886
entropy T*S EENTRO = -0.01981699
eigenvalues EBANDS = -2650.41076767
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.20472562 eV
energy without entropy = -446.18490863 energy(sigma->0) = -446.19811996
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2408
total energy-change (2. order) :-0.1549967E+00 (-0.6189348E+00)
number of electron 325.9999974 magnetization
augmentation part 9.0874637 magnetization
Broyden mixing:
rms(total) = 0.66188E+00 rms(broyden)= 0.65551E+00
rms(prec ) = 0.71516E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1005
2.2013 0.9019 0.9019 0.3969
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23620.67090518
-Hartree energ DENC = -38281.02491348
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.90217917
PAW double counting = 32665.41290468 -31996.11996507
entropy T*S EENTRO = 0.00361810
eigenvalues EBANDS = -2625.08632511
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.35972232 eV
energy without entropy = -446.36334042 energy(sigma->0) = -446.36092835
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) : 0.3301270E+00 (-0.1194062E+00)
number of electron 325.9999973 magnetization
augmentation part 9.0318308 magnetization
Broyden mixing:
rms(total) = 0.55179E+00 rms(broyden)= 0.55153E+00
rms(prec ) = 0.61516E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1192
2.2928 1.0515 1.0515 0.6002 0.6002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23620.67090518
-Hartree energ DENC = -38308.62231151
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.37947163
PAW double counting = 34724.62424616 -34055.43550657
entropy T*S EENTRO = 0.00346182
eigenvalues EBANDS = -2599.53173627
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.02959535 eV
energy without entropy = -446.03305717 energy(sigma->0) = -446.03074929
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2288
total energy-change (2. order) : 0.7443904E+00 (-0.7194007E-01)
number of electron 325.9999974 magnetization
augmentation part 9.0988437 magnetization
Broyden mixing:
rms(total) = 0.29966E+00 rms(broyden)= 0.29956E+00
rms(prec ) = 0.34178E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1029
2.4261 1.1443 1.1443 0.7142 0.7142 0.4745
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23620.67090518
-Hartree energ DENC = -38309.63534819
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.41337821
PAW double counting = 34682.38346331 -34012.89954678
entropy T*S EENTRO = -0.01781737
eigenvalues EBANDS = -2598.08211352
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.28520495 eV
energy without entropy = -445.26738759 energy(sigma->0) = -445.27926583
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) : 0.5881382E-01 (-0.1074263E+00)
number of electron 325.9999977 magnetization
augmentation part 9.2455902 magnetization
Broyden mixing:
rms(total) = 0.14222E+00 rms(broyden)= 0.13783E+00
rms(prec ) = 0.15295E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1098
2.4917 1.4932 0.9431 0.9431 0.7110 0.7110 0.4753
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23620.67090518
-Hartree energ DENC = -38312.32090332
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.54939025
PAW double counting = 34717.43990865 -34047.87544186
entropy T*S EENTRO = -0.05926532
eigenvalues EBANDS = -2595.51285893
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.22639114 eV
energy without entropy = -445.16712582 energy(sigma->0) = -445.20663603
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.1878511E-01 (-0.6540535E-02)
number of electron 325.9999976 magnetization
augmentation part 9.1833559 magnetization
Broyden mixing:
rms(total) = 0.95436E-01 rms(broyden)= 0.94624E-01
rms(prec ) = 0.10839E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0766
2.4764 1.6934 0.8605 0.8605 0.8528 0.8528 0.6096 0.4065
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23620.67090518
-Hartree energ DENC = -38314.30334417
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.77522172
PAW double counting = 34788.56614183 -34119.02128510
entropy T*S EENTRO = -0.02089487
eigenvalues EBANDS = -2593.79379505
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.24517625 eV
energy without entropy = -445.22428138 energy(sigma->0) = -445.23821130
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) : 0.8717757E-02 (-0.1222847E-02)
number of electron 325.9999976 magnetization
augmentation part 9.1950476 magnetization
Broyden mixing:
rms(total) = 0.37669E-01 rms(broyden)= 0.37473E-01
rms(prec ) = 0.42825E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2099
2.7473 2.5012 1.0735 1.0735 0.7256 0.7256 0.8012 0.8012 0.4400
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23620.67090518
-Hartree energ DENC = -38315.28468567
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.82090714
PAW double counting = 34784.40228327 -34114.85270757
entropy T*S EENTRO = -0.03324140
eigenvalues EBANDS = -2592.84179365
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.23645850 eV
energy without entropy = -445.20321710 energy(sigma->0) = -445.22537803
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.8441380E-02 (-0.1615795E-02)
number of electron 325.9999975 magnetization
augmentation part 9.1725568 magnetization
Broyden mixing:
rms(total) = 0.70986E-01 rms(broyden)= 0.70930E-01
rms(prec ) = 0.81040E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1667
2.8108 2.4370 1.0328 1.0328 0.8264 0.8264 0.8191 0.8191 0.6315 0.4313
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23620.67090518
-Hartree energ DENC = -38317.52436667
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.97902508
PAW double counting = 34790.68038481 -34121.13712831
entropy T*S EENTRO = -0.02641315
eigenvalues EBANDS = -2590.76918102
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.24489988 eV
energy without entropy = -445.21848672 energy(sigma->0) = -445.23609549
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) : 0.2265011E-02 (-0.2108311E-03)
number of electron 325.9999976 magnetization
augmentation part 9.1851857 magnetization
Broyden mixing:
rms(total) = 0.45567E-01 rms(broyden)= 0.45522E-01
rms(prec ) = 0.51529E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1494
2.7180 2.5044 1.3385 1.0034 1.0034 0.7314 0.7314 0.7632 0.7071 0.7071
0.4356
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23620.67090518
-Hartree energ DENC = -38317.55276409
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.96681901
PAW double counting = 34774.88739408 -34105.33025832
entropy T*S EENTRO = -0.03133448
eigenvalues EBANDS = -2590.73527047
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.24263486 eV
energy without entropy = -445.21130039 energy(sigma->0) = -445.23219004
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.5283928E-03 (-0.3562821E-03)
number of electron 325.9999976 magnetization
augmentation part 9.2073219 magnetization
Broyden mixing:
rms(total) = 0.13506E-01 rms(broyden)= 0.12504E-01
rms(prec ) = 0.14888E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1281
2.7394 2.3593 0.9117 0.9117 1.0762 1.0762 0.8882 0.8882 0.7563 0.7563
0.7382 0.4351
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23620.67090518
-Hartree energ DENC = -38317.67580337
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.94986121
PAW double counting = 34750.46814969 -34080.90379551
entropy T*S EENTRO = -0.04153216
eigenvalues EBANDS = -2590.59282251
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.24316326 eV
energy without entropy = -445.20163109 energy(sigma->0) = -445.22931920
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.8657138E-03 (-0.9851451E-04)
number of electron 325.9999976 magnetization
augmentation part 9.2080790 magnetization
Broyden mixing:
rms(total) = 0.97609E-02 rms(broyden)= 0.97292E-02
rms(prec ) = 0.11913E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1834
2.9620 2.3578 1.1619 1.1619 1.0715 1.0715 1.2480 1.0671 0.7459 0.7459
0.6775 0.6775 0.4356
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23620.67090518
-Hartree energ DENC = -38317.72349446
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.95495998
PAW double counting = 34753.90470430 -34084.34746885
entropy T*S EENTRO = -0.04102067
eigenvalues EBANDS = -2590.54448865
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.24402897 eV
energy without entropy = -445.20300830 energy(sigma->0) = -445.23035541
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) :-0.2372352E-02 (-0.1086117E-03)
number of electron 325.9999976 magnetization
augmentation part 9.2007855 magnetization
Broyden mixing:
rms(total) = 0.87987E-02 rms(broyden)= 0.86993E-02
rms(prec ) = 0.99902E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2138
3.4653 2.5098 1.7643 1.1122 1.1122 0.9159 0.9159 1.0904 0.7292 0.7292
0.7371 0.7371 0.7390 0.4354
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23620.67090518
-Hartree energ DENC = -38318.19025274
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.98647511
PAW double counting = 34762.82274075 -34093.28303268
entropy T*S EENTRO = -0.03792920
eigenvalues EBANDS = -2590.09718197
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.24640132 eV
energy without entropy = -445.20847213 energy(sigma->0) = -445.23375826
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.1198571E-02 (-0.3478309E-04)
number of electron 325.9999976 magnetization
augmentation part 9.2025585 magnetization
Broyden mixing:
rms(total) = 0.58013E-02 rms(broyden)= 0.57964E-02
rms(prec ) = 0.64481E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1858
3.3309 2.5012 1.7620 1.2296 1.2296 0.9247 0.9247 1.0476 0.7575 0.7575
0.4354 0.7252 0.7252 0.7182 0.7182
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23620.67090518
-Hartree energ DENC = -38318.22866977
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.98948019
PAW double counting = 34758.82020309 -34089.28091797
entropy T*S EENTRO = -0.03896637
eigenvalues EBANDS = -2590.06150846
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.24759989 eV
energy without entropy = -445.20863352 energy(sigma->0) = -445.23461110
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.3522900E-03 (-0.2315947E-04)
number of electron 325.9999976 magnetization
augmentation part 9.2060200 magnetization
Broyden mixing:
rms(total) = 0.56104E-02 rms(broyden)= 0.55648E-02
rms(prec ) = 0.67130E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2233
3.4314 2.5926 2.1459 0.9769 0.9769 1.1357 1.1357 1.1900 0.8949 0.8949
0.4354 0.7431 0.7431 0.7508 0.7508 0.7748
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23620.67090518
-Hartree energ DENC = -38318.13862203
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.98433615
PAW double counting = 34755.42737582 -34085.88369691
entropy T*S EENTRO = -0.04042826
eigenvalues EBANDS = -2590.14969634
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.24795218 eV
energy without entropy = -445.20752392 energy(sigma->0) = -445.23447610
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) :-0.1168251E-02 (-0.2588587E-04)
number of electron 325.9999976 magnetization
augmentation part 9.2071520 magnetization
Broyden mixing:
rms(total) = 0.76641E-02 rms(broyden)= 0.76587E-02
rms(prec ) = 0.87962E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2674
3.8221 2.8194 2.3316 1.4615 1.2476 1.2476 0.9324 0.9324 0.4354 0.9661
0.7689 0.7689 0.7648 0.7648 0.8089 0.7366 0.7366
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23620.67090518
-Hartree energ DENC = -38317.96086760
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.97836625
PAW double counting = 34754.85648266 -34085.31015612
entropy T*S EENTRO = -0.04072158
eigenvalues EBANDS = -2590.32500344
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.24912044 eV
energy without entropy = -445.20839886 energy(sigma->0) = -445.23554658
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1560
total energy-change (2. order) :-0.5892369E-03 (-0.7533243E-05)
number of electron 325.9999976 magnetization
augmentation part 9.2074765 magnetization
Broyden mixing:
rms(total) = 0.78012E-02 rms(broyden)= 0.78009E-02
rms(prec ) = 0.88612E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3548
5.0274 2.8747 2.4939 1.5813 0.9703 0.9703 1.1923 1.1923 1.0616 1.0616
0.4354 0.8695 0.8695 0.7421 0.7421 0.8118 0.7449 0.7449
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23620.67090518
-Hartree energ DENC = -38317.80470130
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.97524848
PAW double counting = 34755.27432530 -34085.72638889
entropy T*S EENTRO = -0.04068612
eigenvalues EBANDS = -2590.48028654
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.24970967 eV
energy without entropy = -445.20902356 energy(sigma->0) = -445.23614763
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.2601760E-03 (-0.1322042E-04)
number of electron 325.9999976 magnetization
augmentation part 9.2025508 magnetization
Broyden mixing:
rms(total) = 0.64009E-02 rms(broyden)= 0.62744E-02
rms(prec ) = 0.71652E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3831
5.6459 2.9184 2.4812 1.7026 1.7026 0.9734 0.9734 1.0046 1.0046 1.0853
1.0853 0.4354 0.7883 0.7883 0.7429 0.7429 0.7664 0.7190 0.7190
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23620.67090518
-Hartree energ DENC = -38317.71990786
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.98067592
PAW double counting = 34761.23199447 -34091.68661412
entropy T*S EENTRO = -0.03789833
eigenvalues EBANDS = -2590.57099932
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.24996985 eV
energy without entropy = -445.21207152 energy(sigma->0) = -445.23733707
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) :-0.2792053E-04 (-0.5824388E-05)
number of electron 325.9999976 magnetization
augmentation part 9.2047907 magnetization
Broyden mixing:
rms(total) = 0.13568E-02 rms(broyden)= 0.12738E-02
rms(prec ) = 0.14702E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4207
6.4098 2.8790 2.5564 1.9043 1.9043 0.9766 0.9766 1.1331 1.1331 1.0035
1.0035 0.4354 0.7590 0.7590 0.8401 0.8401 0.7393 0.7393 0.7106 0.7106
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23620.67090518
-Hartree energ DENC = -38317.70445719
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.97968525
PAW double counting = 34759.88852456 -34090.34288893
entropy T*S EENTRO = -0.03946443
eigenvalues EBANDS = -2590.58417642
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.24999777 eV
energy without entropy = -445.21053334 energy(sigma->0) = -445.23684296
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1104
total energy-change (2. order) :-0.4345160E-04 (-0.8482481E-06)
number of electron 325.9999976 magnetization
augmentation part 9.2044588 magnetization
Broyden mixing:
rms(total) = 0.38762E-03 rms(broyden)= 0.38727E-03
rms(prec ) = 0.44388E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4494
7.0794 2.8143 2.4885 2.0005 2.0005 0.9784 0.9784 1.2021 1.2021 1.2170
0.9207 0.9207 0.4354 0.7609 0.7609 0.8944 0.8944 0.7264 0.7264 0.7184
0.7184
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23620.67090518
-Hartree energ DENC = -38317.68065233
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.98067389
PAW double counting = 34760.06368467 -34090.51810261
entropy T*S EENTRO = -0.03923889
eigenvalues EBANDS = -2590.60918533
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.25004122 eV
energy without entropy = -445.21080233 energy(sigma->0) = -445.23696159
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1016
total energy-change (2. order) :-0.2938934E-04 (-0.2119506E-06)
number of electron 325.9999976 magnetization
augmentation part 9.2045259 magnetization
Broyden mixing:
rms(total) = 0.54898E-03 rms(broyden)= 0.54812E-03
rms(prec ) = 0.64453E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4694
7.4146 3.0039 2.5980 2.1799 1.6919 1.6919 0.9780 0.9780 1.1338 1.1338
1.0146 1.0146 0.4354 0.9319 0.9319 0.7575 0.7575 0.8122 0.7214 0.7214
0.7128 0.7128
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23620.67090518
-Hartree energ DENC = -38317.62982023
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.97986971
PAW double counting = 34759.40803035 -34089.86204035
entropy T*S EENTRO = -0.03930880
eigenvalues EBANDS = -2590.65958069
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.25007061 eV
energy without entropy = -445.21076181 energy(sigma->0) = -445.23696768
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 976
total energy-change (2. order) :-0.2040476E-04 (-0.1629537E-06)
number of electron 325.9999976 magnetization
augmentation part 9.2042464 magnetization
Broyden mixing:
rms(total) = 0.49453E-03 rms(broyden)= 0.48607E-03
rms(prec ) = 0.55086E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4778
7.5487 3.0804 2.4359 2.4359 1.9283 1.9283 0.9776 0.9776 1.1783 1.1783
0.9201 0.9201 1.0075 1.0075 0.4354 0.7626 0.7626 0.7475 0.7475 0.7266
0.7266 0.7785 0.7785
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23620.67090518
-Hartree energ DENC = -38317.57118801
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.97876456
PAW double counting = 34759.15628411 -34089.60989316
entropy T*S EENTRO = -0.03909671
eigenvalues EBANDS = -2590.71774119
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.25009101 eV
energy without entropy = -445.21099430 energy(sigma->0) = -445.23705878
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 944
total energy-change (2. order) :-0.9987634E-05 (-0.8234074E-07)
number of electron 325.9999976 magnetization
augmentation part 9.2042464 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23620.67090518
-Hartree energ DENC = -38317.53776590
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.97805135
PAW double counting = 34758.68168010 -34089.13508930
entropy T*S EENTRO = -0.03912312
eigenvalues EBANDS = -2590.75063352
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.25010100 eV
energy without entropy = -445.21097788 energy(sigma->0) = -445.23705996
--------------------------------------------------------------------------------------------------------
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 -89.7096 2 -89.7381 3 -89.7054 4 -89.7091 5 -89.8633
6 -89.8493 7 -89.5718 8 -90.0574 9 -89.5852 10 -90.0498
11 -90.6389 12 -89.6826 13 -89.7220 14 -89.7043 15 -89.7987
16 -89.8273 17 -89.8693 18 -89.6969 19 -90.0443 20 -89.7426
21 -90.0588 22 -89.7077 23 -89.7697 24 -89.7099 25 -89.7070
26 -89.9431 27 -89.8420 28 -89.5508 29 -90.0647 30 -89.5842
31 -90.0511 32 -89.6946 33 -89.7242 34 -89.6913 35 -89.7682
36 -89.8054 37 -89.9999 38 -89.7408 39 -90.0447 40 -89.7368
41 -90.0551 42 -90.5892 43 -76.4973 44 -76.6199 45 -76.8482
46 -76.8442 47 -76.5713 48 -76.3415 49 -76.8453 50 -76.8516
51 -76.4293 52 -76.6161 53 -76.8377 54 -76.8431 55 -76.6313
56 -76.6380 57 -76.8456 58 -76.8410 59 -39.8268 60 -40.1519
61 -40.1812 62 -39.7550 63 -40.1190 64 -40.1785 65 -40.1583
66 -40.2368 67 -39.7665 68 -40.1631 69 -40.1783 70 -39.8204
71 -40.1804 72 -40.1494 73 -38.1409 74 -69.2965 75 -80.8319
76 -80.2558 77 -80.6686 78 -80.6541 79 -78.1518 80 -80.1064
E-fermi : -0.7240 XC(G=0): -5.5284 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2236 2.00000
2 -24.9685 2.00000
3 -24.6791 2.00000
4 -24.2944 2.00000
5 -23.4877 2.00000
6 -22.4696 2.00000
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21 -20.5313 2.00000
22 -20.2709 2.00000
23 -15.8133 2.00000
24 -12.2267 2.00000
25 -11.5517 2.00000
26 -11.2384 2.00000
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28 -10.8534 2.00000
29 -10.8121 2.00000
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31 -10.5291 2.00000
32 -10.3214 2.00000
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34 -10.1963 2.00000
35 -10.1817 2.00000
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38 -9.9660 2.00000
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119 -4.0515 2.00000
120 -3.9764 2.00000
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128 -3.5788 2.00000
129 -3.5627 2.00000
130 -3.4886 2.00000
131 -3.4081 2.00000
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133 -3.3504 2.00000
134 -3.3094 2.00000
135 -3.3000 2.00000
136 -3.0577 2.00000
137 -3.0250 2.00000
138 -2.5239 2.00000
139 -2.5134 2.00000
140 -2.5027 2.00000
141 -2.3750 2.00000
142 -2.3490 2.00000
143 -2.3210 2.00000
144 -2.2813 2.00000
145 -2.2216 2.00000
146 -2.2021 2.00000
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148 -2.1544 2.00000
149 -2.1167 2.00000
150 -2.1058 2.00000
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152 -2.0550 2.00000
153 -1.9452 2.00000
154 -1.9164 2.00000
155 -1.8278 2.00000
156 -1.8135 2.00000
157 -1.6976 2.00000
158 -1.6277 2.00000
159 -1.5052 2.00000
160 -1.3144 2.00024
161 -1.0314 2.05191
162 -0.8259 1.75084
163 -0.6755 0.60332
164 -0.5066 -0.06388
165 0.4413 -0.00000
166 0.7633 -0.00000
167 0.7693 -0.00000
168 0.8245 -0.00000
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170 0.8415 -0.00000
171 1.0174 -0.00000
172 1.0421 -0.00000
173 1.0907 -0.00000
174 1.1146 -0.00000
175 1.1677 -0.00000
176 1.3211 -0.00000
177 1.3429 -0.00000
178 1.5000 -0.00000
179 1.6850 -0.00000
180 1.7282 -0.00000
181 1.8261 -0.00000
182 1.8369 -0.00000
183 2.1946 -0.00000
184 2.2030 -0.00000
185 2.2685 -0.00000
186 2.3555 -0.00000
187 2.3821 -0.00000
188 2.4096 -0.00000
189 2.5280 -0.00000
190 2.5620 -0.00000
191 2.5955 -0.00000
192 2.6139 -0.00000
193 2.6548 -0.00000
194 2.6908 -0.00000
195 2.7234 -0.00000
196 2.9298 -0.00000
197 2.9402 -0.00000
198 2.9914 -0.00000
199 3.1134 -0.00000
200 3.2307 -0.00000
201 3.2905 -0.00000
202 3.3081 -0.00000
203 3.3241 -0.00000
204 3.3444 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2217 2.00000
2 -24.9693 2.00000
3 -24.6790 2.00000
4 -24.2934 2.00000
5 -23.4871 2.00000
6 -22.4686 2.00000
7 -21.4271 2.00000
8 -21.4235 2.00000
9 -21.3929 2.00000
10 -21.3902 2.00000
11 -21.2632 2.00000
12 -21.2378 2.00000
13 -20.7339 2.00000
14 -20.7305 2.00000
15 -20.7243 2.00000
16 -20.6955 2.00000
17 -20.6909 2.00000
18 -20.6741 2.00000
19 -20.5650 2.00000
20 -20.5352 2.00000
21 -20.4448 2.00000
22 -20.4124 2.00000
23 -15.8124 2.00000
24 -11.7025 2.00000
25 -11.6894 2.00000
26 -11.0800 2.00000
27 -11.0670 2.00000
28 -10.8791 2.00000
29 -10.8149 2.00000
30 -10.6938 2.00000
31 -10.6805 2.00000
32 -10.6532 2.00000
33 -10.5234 2.00000
34 -10.4312 2.00000
35 -10.4048 2.00000
36 -10.2507 2.00000
37 -10.1689 2.00000
38 -10.1526 2.00000
39 -10.1356 2.00000
40 -9.6855 2.00000
41 -9.6088 2.00000
42 -9.5731 2.00000
43 -9.4596 2.00000
44 -9.4325 2.00000
45 -9.3327 2.00000
46 -9.2653 2.00000
47 -9.2599 2.00000
48 -9.2467 2.00000
49 -9.1747 2.00000
50 -8.6700 2.00000
51 -8.5490 2.00000
52 -8.5438 2.00000
53 -8.3226 2.00000
54 -8.3121 2.00000
55 -8.2471 2.00000
56 -8.1673 2.00000
57 -7.9701 2.00000
58 -7.8186 2.00000
59 -7.6989 2.00000
60 -7.4182 2.00000
61 -7.4036 2.00000
62 -7.3796 2.00000
63 -7.3270 2.00000
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65 -7.2232 2.00000
66 -7.1584 2.00000
67 -6.9871 2.00000
68 -6.8469 2.00000
69 -6.7536 2.00000
70 -6.7181 2.00000
71 -6.5353 2.00000
72 -6.5117 2.00000
73 -6.3975 2.00000
74 -6.3520 2.00000
75 -6.2401 2.00000
76 -6.0729 2.00000
77 -5.9299 2.00000
78 -5.9079 2.00000
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80 -5.8146 2.00000
81 -5.8002 2.00000
82 -5.7593 2.00000
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84 -5.6575 2.00000
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91 -5.2646 2.00000
92 -5.2417 2.00000
93 -5.2347 2.00000
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95 -5.1163 2.00000
96 -5.0544 2.00000
97 -5.0443 2.00000
98 -5.0249 2.00000
99 -4.9011 2.00000
100 -4.8747 2.00000
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103 -4.7858 2.00000
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120 -4.0882 2.00000
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122 -3.9415 2.00000
123 -3.8985 2.00000
124 -3.8201 2.00000
125 -3.7862 2.00000
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128 -3.7037 2.00000
129 -3.6871 2.00000
130 -3.6568 2.00000
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136 -3.2077 2.00000
137 -3.1318 2.00000
138 -3.1087 2.00000
139 -2.9676 2.00000
140 -2.9482 2.00000
141 -2.9355 2.00000
142 -2.8926 2.00000
143 -2.7768 2.00000
144 -2.7710 2.00000
145 -2.5497 2.00000
146 -2.4872 2.00000
147 -2.4036 2.00000
148 -2.3482 2.00000
149 -2.3039 2.00000
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151 -2.1961 2.00000
152 -2.0837 2.00000
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154 -2.0333 2.00000
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159 -1.7774 2.00000
160 -1.7240 2.00000
161 -1.6966 2.00000
162 -1.5708 2.00000
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k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2231 2.00000
2 -24.9680 2.00000
3 -24.6787 2.00000
4 -24.2941 2.00000
5 -23.4872 2.00000
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160 -1.1227 2.01632
161 -1.1104 2.01979
162 -0.9111 2.03425
163 -0.8223 1.73116
164 -0.6743 0.59364
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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 29744.56459-35420.48027 29296.52064 124.35235 34.44716 73.02526
Hartree 34161.63227-29080.90014 33236.77313 51.28597 34.63026 53.51937
E(xc) -1328.32833 -1329.76155 -1327.56191 0.33651 -0.08926 -0.05913
Local -68168.06385 60233.71898-66752.31871 -172.90477 -74.48233 -131.43957
n-local 893.66339 905.95184 909.78702 -0.58261 0.22591 2.34870
augment -22.84736 -20.01645 -24.67344 -0.46251 0.14765 1.09187
Kinetic 4570.23144 4548.26096 4499.97259 -3.78968 4.73948 0.37434
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.5912034 -18.6699939 -16.9440220 -1.7647428 -0.3811276 -1.1391577
in kB -3.4973822 -14.2220022 -12.9072306 -1.3443055 -0.2903267 -0.8677616
external PRESSURE = -10.2088717 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-.413E+02 0.109E+03 0.302E+02 0.466E+02 -.110E+03 -.349E+02 -.528E+01 0.878E+00 0.464E+01 -.637E-04 -.188E-04 0.459E-04
-.327E+02 -.119E+03 0.259E+02 0.377E+02 0.125E+03 -.266E+02 -.509E+01 -.612E+01 0.570E+00 -.387E-04 0.637E-03 0.859E-04
0.364E+02 -.814E+02 0.308E+02 -.414E+02 0.822E+02 -.352E+02 0.507E+01 -.817E+00 0.444E+01 -.146E-03 0.481E-03 0.221E-04
-.413E+02 0.110E+03 -.310E+02 0.466E+02 -.111E+03 0.357E+02 -.528E+01 0.827E+00 -.469E+01 0.114E-04 -.315E-04 -.193E-04
-.416E+02 0.110E+03 0.312E+02 0.469E+02 -.111E+03 -.359E+02 -.530E+01 0.864E+00 0.470E+01 0.341E-04 -.193E-03 -.276E-04
0.349E+02 -.847E+02 -.335E+02 -.400E+02 0.857E+02 0.381E+02 0.504E+01 -.993E+00 -.452E+01 0.447E-04 0.431E-03 0.224E-05
-.417E+02 0.110E+03 -.311E+02 0.470E+02 -.111E+03 0.358E+02 -.530E+01 0.842E+00 -.470E+01 0.235E-04 -.187E-03 0.622E-04
-.412E+02 0.109E+03 0.305E+02 0.465E+02 -.110E+03 -.351E+02 -.527E+01 0.831E+00 0.466E+01 -.455E-04 -.217E-04 0.264E-04
0.459E+01 -.551E+02 -.254E+01 -.441E+01 0.481E+02 0.201E+01 -.213E+00 0.719E+01 0.633E+00 0.237E-03 -.153E-02 -.317E-03
0.544E+02 -.548E+03 -.101E+03 -.614E+02 0.561E+03 0.105E+03 0.678E+01 -.129E+02 -.370E+01 0.256E-02 0.868E-03 -.248E-02
-.220E+03 -.797E+03 -.739E+02 0.264E+03 0.813E+03 0.660E+02 -.445E+02 -.161E+02 0.774E+01 -.545E-02 0.207E-02 -.345E-02
0.901E+02 -.802E+03 0.360E+03 -.100E+03 0.815E+03 -.404E+03 0.999E+01 -.132E+02 0.441E+02 0.389E-02 0.199E-02 0.564E-02
0.473E+02 -.800E+03 -.334E+03 -.594E+02 0.817E+03 0.378E+03 0.121E+02 -.168E+02 -.439E+02 -.204E-02 0.187E-02 -.742E-02
0.200E+03 -.748E+03 -.163E+02 -.233E+03 0.758E+03 0.284E+02 0.330E+02 -.978E+01 -.121E+02 0.576E-02 0.277E-02 0.143E-02
0.251E+02 -.840E+03 -.441E+02 -.265E+02 0.888E+03 0.483E+02 0.144E+01 -.481E+02 -.424E+01 0.689E-03 -.615E-02 -.125E-02
-.229E+03 -.803E+03 0.265E+03 0.249E+03 0.814E+03 -.274E+03 -.203E+02 -.111E+02 0.920E+01 -.588E-02 0.414E-03 0.121E-01
-----------------------------------------------------------------------------------------------
-.770E+02 0.537E+02 0.390E+02 0.000E+00 0.102E-11 -.568E-13 0.770E+02 -.538E+02 -.389E+02 0.523E-03 0.543E-01 0.305E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50654 7.79124 0.68033 0.001606 -0.005881 0.014817
6.51092 9.75606 4.81696 0.011523 -0.000668 0.012065
0.75870 7.78438 2.08794 0.005148 0.005393 -0.003079
0.75849 9.71201 3.44162 0.014042 0.000720 -0.001214
6.57020 13.71868 4.74089 0.030697 0.019233 -0.016847
0.79736 13.62162 3.32858 0.016908 0.050473 0.033652
6.50056 11.62061 0.71609 0.051883 -0.000301 0.001589
6.47867 5.81784 4.79132 -0.002150 -0.004996 -0.002605
0.76342 11.61583 2.08676 0.027601 0.023399 0.058583
0.72990 5.79904 3.40123 -0.000516 -0.005331 0.003151
2.59420 16.73590 5.63164 0.255789 0.246567 -0.158487
6.51002 7.79961 6.12194 0.000051 0.002929 0.008660
6.50928 9.73254 10.17832 0.005585 -0.014189 -0.004368
0.76097 7.82413 7.52381 0.005936 0.017251 -0.013064
0.76660 9.80964 8.81092 0.009096 0.038095 -0.029149
6.51959 13.60321 10.29157 -0.045820 0.030332 -0.026341
0.77245 13.72840 8.92762 0.056373 0.123153 0.066881
6.52058 11.75595 6.07983 0.006587 -0.024751 0.062073
6.47881 5.79918 10.21496 -0.001868 -0.005270 -0.001804
0.76742 11.80346 7.49755 0.009690 0.017815 -0.024029
0.73255 5.82605 8.83190 0.000093 -0.005139 0.006793
2.67521 7.79105 0.68114 -0.001037 0.003163 0.011021
2.67892 9.75594 4.80842 -0.015377 0.085369 0.049380
4.59129 7.79467 2.08784 -0.002232 -0.008961 -0.011387
4.59916 9.71792 3.44756 -0.010715 0.020512 -0.011381
2.72077 13.72425 4.70584 -0.001186 -0.222482 -0.175510
4.64763 13.67147 3.36297 0.044861 -0.040037 -0.048075
2.70052 11.61998 0.73511 -0.012884 -0.032376 0.013078
2.64568 5.81198 4.78933 0.002229 0.006622 -0.004807
4.61143 11.64782 2.13027 0.006049 -0.002023 -0.020614
4.56261 5.80859 3.40220 0.001228 -0.013881 0.006543
2.67326 7.79607 6.11962 0.003572 0.045526 -0.000213
2.68515 9.73688 10.18500 -0.000870 -0.014537 -0.006084
4.59112 7.80976 7.51634 -0.003437 -0.003554 -0.009031
4.59674 9.78650 8.80262 -0.009163 -0.011127 0.015211
2.68220 13.59518 10.31322 0.040576 -0.003765 -0.000333
4.59039 13.67410 8.92297 -0.002150 -0.004647 0.054270
2.68692 11.76509 6.08737 -0.004239 0.069188 0.014273
2.64813 5.79885 10.21631 0.002844 -0.005841 -0.002798
4.60580 11.76719 7.49663 -0.027565 0.005973 -0.038722
4.56300 5.81710 8.82970 -0.000596 -0.006693 0.004624
4.58742 16.71459 8.06427 0.001219 -0.075623 0.146540
2.77689 15.10748 5.57615 0.082988 -0.192254 0.219750
0.85962 14.93210 2.27675 -0.019620 -0.013110 -0.009982
2.56313 4.50891 5.85916 0.001986 0.014444 -0.001204
0.64484 4.48846 2.34060 0.002542 0.002009 0.003039
2.79005 14.91904 0.50391 -0.013917 -0.030583 0.014484
0.97476 15.27361 8.41261 0.077412 -0.014874 -0.195418
2.56197 4.49278 0.44477 0.002020 0.003770 -0.002267
0.64751 4.54252 7.73927 0.001551 0.003684 0.002425
6.60796 15.00400 5.78710 0.121820 0.011528 0.006097
4.70897 14.96952 2.29865 0.016057 -0.011979 -0.032268
6.39284 4.51675 5.86319 0.001146 0.001606 -0.003599
4.47948 4.49933 2.33992 0.000130 0.000722 0.000019
6.60343 14.93643 0.47480 -0.014589 0.002537 0.029338
4.57571 15.08539 8.07298 -0.001087 -0.083204 -0.022749
6.39437 4.49319 0.44334 0.001487 0.002938 -0.003033
4.47789 4.52844 7.74322 0.002710 0.001169 0.001484
0.09528 15.03659 1.62469 -0.005948 -0.020244 0.009921
7.15294 4.43585 6.51595 0.000936 -0.001313 -0.000063
1.40349 4.40043 1.68870 0.000916 -0.001081 -0.001903
2.01836 15.03782 1.14675 0.014151 0.024124 0.001816
0.55645 15.80246 7.70003 0.010871 -0.188693 0.170509
7.15267 4.40397 1.09571 0.000799 -0.001272 -0.000777
1.41005 4.44978 7.09087 0.001114 -0.000597 -0.001648
7.25208 15.74113 5.69228 -0.146523 -0.012628 -0.110219
3.94043 15.05438 1.64476 0.001081 0.005985 0.035502
3.32233 4.42419 6.51208 0.003427 0.002900 -0.000170
5.23773 4.40971 1.68768 0.000822 0.000117 -0.001245
5.84614 15.04672 1.13487 -0.020146 0.015990 0.001787
3.32069 4.40623 1.09689 0.000290 -0.001449 0.000410
5.23913 4.44244 7.09223 0.002594 -0.004551 -0.002516
3.35826 19.02568 7.08327 -0.036857 0.123886 0.103605
3.44772 17.38475 6.97870 -0.225386 0.257313 0.458299
6.08078 17.19388 7.80113 0.029892 0.061185 -0.134404
2.23971 17.16287 4.13341 -0.106610 0.304382 -0.260900
4.19995 17.22785 9.51859 -0.066457 0.022882 0.179101
1.03645 16.90029 6.20920 0.062093 -0.103938 -0.031234
3.32812 19.99215 7.16800 -0.020459 0.147971 -0.000976
4.35133 17.50900 5.30605 -0.232623 -0.629011 -0.394278
-----------------------------------------------------------------------------------
total drift: 0.068558 0.012726 0.093526
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.2501010021 eV
energy without entropy= -445.2109778843 energy(sigma->0) = -445.23705996
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.929 0.061 1.713
3 0.724 0.926 0.057 1.707
4 0.723 0.933 0.062 1.718
5 0.705 0.922 0.163 1.789
6 0.710 0.923 0.152 1.785
7 0.726 0.941 0.060 1.727
8 0.706 0.915 0.148 1.769
9 0.726 0.938 0.059 1.723
10 0.706 0.916 0.148 1.771
11 0.604 0.911 0.473 1.988
12 0.725 0.927 0.057 1.709
13 0.723 0.932 0.062 1.717
14 0.725 0.923 0.057 1.705
15 0.724 0.917 0.060 1.701
16 0.712 0.925 0.152 1.789
17 0.705 0.916 0.171 1.793
18 0.726 0.920 0.056 1.702
19 0.706 0.917 0.149 1.772
20 0.726 0.911 0.054 1.692
21 0.706 0.915 0.148 1.770
22 0.724 0.925 0.057 1.706
23 0.723 0.923 0.060 1.706
24 0.724 0.925 0.057 1.706
25 0.723 0.934 0.063 1.720
26 0.703 0.921 0.174 1.798
27 0.711 0.922 0.152 1.785
28 0.726 0.942 0.059 1.727
29 0.706 0.915 0.148 1.769
30 0.726 0.936 0.059 1.721
31 0.706 0.916 0.148 1.771
32 0.725 0.925 0.057 1.707
33 0.723 0.930 0.062 1.715
34 0.725 0.925 0.057 1.707
35 0.723 0.924 0.060 1.707
36 0.712 0.926 0.153 1.790
37 0.705 0.914 0.167 1.786
38 0.725 0.913 0.054 1.693
39 0.706 0.917 0.149 1.772
40 0.725 0.918 0.055 1.698
41 0.706 0.915 0.148 1.770
42 0.628 0.962 0.495 2.085
43 1.236 2.980 0.005 4.220
44 1.247 2.936 0.009 4.192
45 1.247 2.932 0.009 4.188
46 1.247 2.931 0.009 4.188
47 1.247 2.935 0.009 4.192
48 1.241 2.950 0.009 4.200
49 1.247 2.931 0.009 4.188
50 1.247 2.933 0.009 4.188
51 1.244 2.940 0.010 4.194
52 1.247 2.934 0.009 4.191
53 1.247 2.932 0.009 4.188
54 1.247 2.932 0.009 4.188
55 1.247 2.935 0.009 4.191
56 1.236 2.975 0.005 4.216
57 1.247 2.932 0.009 4.188
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 0.136 0.006 0.000 0.143
63 0.144 0.006 0.000 0.150
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.145 0.006 0.000 0.151
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 0.137 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 0.135 0.007 0.000 0.142
74 1.026 2.035 0.008 3.070
75 1.474 3.752 0.006 5.232
76 1.474 3.755 0.006 5.235
77 1.475 3.749 0.006 5.230
78 1.471 3.752 0.004 5.227
79 1.471 3.747 0.007 5.225
80 1.493 3.634 0.003 5.130
--------------------------------------------------
tot 61.82 110.36 5.02 177.21
total amount of memory used by VASP MPI-rank0 810217. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9202. 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): 793.442
User time (sec): 791.746
System time (sec): 1.696
Elapsed time (sec): 793.539
Maximum memory used (kb): 1579400.
Average memory used (kb): N/A
Minor page faults: 178482
Major page faults: 0
Voluntary context switches: 8627