iterations/neb0_image05_iter37_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 16:31:39
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 0.307 0.063- 13 2.36 3 2.37 24 2.37 19 2.38
2 0.849 0.385 0.444- 25 2.35 4 2.35 12 2.36 18 2.38
3 0.099 0.307 0.192- 4 2.36 1 2.37 22 2.37 10 2.38
4 0.099 0.383 0.318- 9 2.35 2 2.35 23 2.35 3 2.36
5 0.856 0.541 0.436- 51 1.68 27 2.35 6 2.35 18 2.38
6 0.103 0.537 0.308- 44 1.69 26 2.35 5 2.35 9 2.36
7 0.849 0.459 0.066- 13 2.34 30 2.35 9 2.36 16 2.37
8 0.845 0.229 0.442- 53 1.69 10 2.36 31 2.36 12 2.39
9 0.100 0.459 0.192- 4 2.35 28 2.35 7 2.36 6 2.36
10 0.095 0.229 0.314- 46 1.69 8 2.36 29 2.36 3 2.38
11 0.327 0.656 0.520- 76 1.59 43 1.60 78 1.61 74 1.76
12 0.849 0.308 0.565- 2 2.36 34 2.36 14 2.37 8 2.39
13 0.849 0.384 0.938- 7 2.34 35 2.35 15 2.35 1 2.36
14 0.099 0.308 0.693- 12 2.37 32 2.37 15 2.37 21 2.39
15 0.100 0.387 0.814- 13 2.35 33 2.35 14 2.37 20 2.40
16 0.849 0.538 0.948- 55 1.69 17 2.35 37 2.36 7 2.37
17 0.101 0.541 0.825- 48 1.69 36 2.34 16 2.35 20 2.40
18 0.850 0.464 0.563- 20 2.37 40 2.37 2 2.38 5 2.38
19 0.845 0.229 0.942- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.099 0.466 0.692- 18 2.37 38 2.37 15 2.40 17 2.40
21 0.095 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.349 0.307 0.064- 33 2.36 24 2.37 3 2.37 39 2.38
23 0.349 0.385 0.443- 25 2.35 4 2.35 32 2.36 38 2.38
24 0.599 0.307 0.192- 25 2.36 22 2.37 1 2.37 31 2.38
25 0.600 0.383 0.319- 2 2.35 30 2.35 23 2.35 24 2.36
26 0.354 0.539 0.432- 43 1.68 27 2.34 6 2.35 38 2.38
27 0.607 0.539 0.310- 52 1.69 26 2.34 5 2.35 30 2.37
28 0.351 0.459 0.068- 33 2.35 9 2.35 36 2.35 30 2.35
29 0.345 0.229 0.442- 45 1.69 31 2.36 10 2.36 32 2.39
30 0.601 0.459 0.194- 25 2.35 28 2.35 7 2.35 27 2.37
31 0.595 0.229 0.314- 54 1.69 29 2.36 8 2.36 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 0.939- 28 2.35 35 2.35 15 2.35 22 2.36
34 0.599 0.308 0.693- 12 2.36 32 2.37 35 2.37 41 2.39
35 0.599 0.386 0.813- 13 2.35 33 2.35 34 2.37 40 2.39
36 0.348 0.537 0.951- 47 1.69 17 2.34 37 2.35 28 2.35
37 0.596 0.540 0.824- 56 1.68 36 2.35 16 2.36 40 2.39
38 0.350 0.464 0.564- 40 2.36 20 2.37 26 2.38 23 2.38
39 0.345 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.600 0.465 0.691- 38 2.36 18 2.37 35 2.39 37 2.39
41 0.595 0.229 0.815- 58 1.69 19 2.36 39 2.36 34 2.39
42 0.607 0.659 0.737- 77 1.60 75 1.60 56 1.61 74 1.79
43 0.355 0.593 0.520- 11 1.60 26 1.68
44 0.112 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 0.363 0.589 0.046- 62 1.01 36 1.69
48 0.138 0.601 0.760- 63 0.98 17 1.69
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 0.853 0.594 0.529- 66 0.98 5 1.68
52 0.614 0.591 0.212- 67 1.01 27 1.69
53 0.834 0.178 0.541- 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 1.69
56 0.591 0.596 0.742- 42 1.61 37 1.68
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 0.151- 44 1.01
60 0.933 0.175 0.602- 53 1.01
61 0.183 0.174 0.156- 46 1.00
62 0.263 0.593 0.106- 47 1.01
63 0.040 0.622 0.727- 48 0.98
64 0.933 0.174 0.101- 57 1.00
65 0.184 0.175 0.654- 50 1.01
66 0.943 0.621 0.521- 51 0.98
67 0.513 0.594 0.152- 52 1.01
68 0.433 0.175 0.601- 45 1.01
69 0.683 0.174 0.156- 54 1.00
70 0.762 0.594 0.105- 55 1.01
71 0.433 0.174 0.101- 49 1.00
72 0.683 0.175 0.655- 58 1.01
73 0.431 0.752 0.657- 79 0.99
74 0.482 0.687 0.614- 80 1.43 11 1.76 42 1.79
75 0.805 0.678 0.719- 42 1.60
76 0.342 0.678 0.383- 11 1.59
77 0.548 0.682 0.868- 42 1.60
78 0.130 0.670 0.563- 11 1.61
79 0.419 0.790 0.678- 73 0.99
80 0.586 0.718 0.531- 74 1.43
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)
0.848591430 0.307329300 0.063472400
0.849192280 0.385149190 0.443903760
0.098564370 0.307154420 0.192346830
0.098654160 0.383336890 0.318265370
0.855663410 0.540838620 0.436092620
0.103241800 0.537452550 0.307829470
0.848773260 0.458666670 0.065922360
0.845126010 0.229494290 0.441960600
0.099539160 0.458500430 0.191572810
0.094956880 0.228731200 0.314112050
0.326710280 0.656035630 0.520144440
0.849018550 0.307808120 0.565193940
0.849208330 0.383855030 0.938467260
0.098851070 0.308402020 0.693430090
0.099657990 0.386645210 0.813503190
0.849438210 0.537589710 0.947709750
0.100923820 0.541469290 0.824631670
0.850432240 0.463975890 0.562880710
0.845112320 0.228706780 0.942466980
0.099066540 0.465714760 0.692120720
0.095210900 0.229617040 0.815137180
0.348721020 0.307331060 0.063529990
0.349122530 0.385106300 0.443314760
0.598670020 0.307386190 0.192412210
0.599649460 0.383403700 0.318692890
0.354447540 0.538678980 0.431828970
0.606514230 0.538716620 0.309618410
0.351143930 0.458517870 0.067632610
0.345022860 0.229293280 0.441771410
0.600767560 0.459200510 0.194102800
0.595117950 0.228979140 0.314158620
0.348525340 0.307660720 0.565001800
0.349848380 0.384021860 0.939071450
0.598737710 0.308093360 0.692871700
0.599387100 0.386086140 0.813028180
0.347758450 0.536638080 0.950612940
0.596054350 0.539808230 0.824058680
0.349613580 0.463786550 0.564005270
0.345146520 0.228696540 0.942606530
0.600440050 0.464563920 0.691115340
0.595058340 0.229433100 0.815035260
0.607401720 0.659461430 0.737478920
0.355089010 0.593251240 0.519568790
0.111748240 0.590036120 0.211770820
0.334112570 0.177866400 0.540924440
0.083811660 0.176939750 0.216008840
0.363449650 0.589086350 0.046277100
0.137634810 0.601314350 0.760005550
0.333940050 0.177028470 0.041028940
0.084150070 0.178757910 0.714454160
0.853040010 0.593815470 0.529174900
0.613752340 0.590685020 0.212194340
0.833935580 0.178139330 0.541280520
0.584142050 0.177211460 0.215974320
0.861714830 0.589926050 0.044193630
0.590848830 0.596097270 0.742346920
0.834054180 0.177066100 0.040940500
0.583991140 0.178455050 0.714677620
0.012275460 0.593309560 0.150843070
0.933229810 0.174995660 0.601517120
0.182876710 0.173579410 0.155805880
0.262938800 0.593450430 0.105611210
0.040094540 0.621990170 0.726762250
0.933058420 0.173694590 0.101206170
0.183635740 0.175346400 0.654448450
0.943446840 0.620990400 0.521066150
0.513420910 0.593623570 0.151632900
0.433292180 0.174641200 0.601199380
0.683124110 0.173810870 0.155712090
0.762307670 0.593800020 0.104968880
0.432996090 0.173713980 0.101253220
0.683406000 0.175188980 0.654554730
0.430798350 0.752161470 0.656501720
0.481974730 0.687339150 0.614120230
0.805124860 0.677928140 0.719343420
0.342360750 0.678452180 0.383454810
0.547791080 0.681984950 0.868330720
0.130302880 0.669907160 0.562880550
0.418895360 0.789786960 0.678122720
0.586194700 0.717726130 0.530981280
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)
0.84859143 0.30732930 0.06347240
0.84919228 0.38514919 0.44390376
0.09856437 0.30715442 0.19234683
0.09865416 0.38333689 0.31826537
0.85566341 0.54083862 0.43609262
0.10324180 0.53745255 0.30782947
0.84877326 0.45866667 0.06592236
0.84512601 0.22949429 0.44196060
0.09953916 0.45850043 0.19157281
0.09495688 0.22873120 0.31411205
0.32671028 0.65603563 0.52014444
0.84901855 0.30780812 0.56519394
0.84920833 0.38385503 0.93846726
0.09885107 0.30840202 0.69343009
0.09965799 0.38664521 0.81350319
0.84943821 0.53758971 0.94770975
0.10092382 0.54146929 0.82463167
0.85043224 0.46397589 0.56288071
0.84511232 0.22870678 0.94246698
0.09906654 0.46571476 0.69212072
0.09521090 0.22961704 0.81513718
0.34872102 0.30733106 0.06352999
0.34912253 0.38510630 0.44331476
0.59867002 0.30738619 0.19241221
0.59964946 0.38340370 0.31869289
0.35444754 0.53867898 0.43182897
0.60651423 0.53871662 0.30961841
0.35114393 0.45851787 0.06763261
0.34502286 0.22929328 0.44177141
0.60076756 0.45920051 0.19410280
0.59511795 0.22897914 0.31415862
0.34852534 0.30766072 0.56500180
0.34984838 0.38402186 0.93907145
0.59873771 0.30809336 0.69287170
0.59938710 0.38608614 0.81302818
0.34775845 0.53663808 0.95061294
0.59605435 0.53980823 0.82405868
0.34961358 0.46378655 0.56400527
0.34514652 0.22869654 0.94260653
0.60044005 0.46456392 0.69111534
0.59505834 0.22943310 0.81503526
0.60740172 0.65946143 0.73747892
0.35508901 0.59325124 0.51956879
0.11174824 0.59003612 0.21177082
0.33411257 0.17786640 0.54092444
0.08381166 0.17693975 0.21600884
0.36344965 0.58908635 0.04627710
0.13763481 0.60131435 0.76000555
0.33394005 0.17702847 0.04102894
0.08415007 0.17875791 0.71445416
0.85304001 0.59381547 0.52917490
0.61375234 0.59068502 0.21219434
0.83393558 0.17813933 0.54128052
0.58414205 0.17721146 0.21597432
0.86171483 0.58992605 0.04419363
0.59084883 0.59609727 0.74234692
0.83405418 0.17706610 0.04094050
0.58399114 0.17845505 0.71467762
0.01227546 0.59330956 0.15084307
0.93322981 0.17499566 0.60151712
0.18287671 0.17357941 0.15580588
0.26293880 0.59345043 0.10561121
0.04009454 0.62199017 0.72676225
0.93305842 0.17369459 0.10120617
0.18363574 0.17534640 0.65444845
0.94344684 0.62099040 0.52106615
0.51342091 0.59362357 0.15163290
0.43329218 0.17464120 0.60119938
0.68312411 0.17381087 0.15571209
0.76230767 0.59380002 0.10496888
0.43299609 0.17371398 0.10125322
0.68340600 0.17518898 0.65455473
0.43079835 0.75216147 0.65650172
0.48197473 0.68733915 0.61412023
0.80512486 0.67792814 0.71934342
0.34236075 0.67845218 0.38345481
0.54779108 0.68198495 0.86833072
0.13030288 0.66990716 0.56288055
0.41889536 0.78978696 0.67812272
0.58619470 0.71772613 0.53098128
position of ions in cartesian coordinates (Angst):
6.50284099 7.78348332 0.68786690
6.50744536 9.75436542 4.81070046
0.75530862 7.77905427 2.08451261
0.75599669 9.70846674 3.44912456
6.55703428 13.69738706 4.72604911
0.79115224 13.61163077 3.33602800
6.50423437 11.61628382 0.71441776
6.47628513 5.81221829 4.78964193
0.76277854 11.61207359 2.07612435
0.72766407 5.79289212 3.40411395
2.50361355 16.61488957 5.63694053
6.50611405 7.79561001 6.12515368
6.50756835 9.72158926 10.17041370
0.75750563 7.81065124 7.51488218
0.76368914 9.79225392 8.81614558
6.50932995 13.61510451 10.27057697
0.77338933 13.71335953 8.93674781
6.51694730 11.75074619 6.10008460
6.47618022 5.79227365 10.21375970
0.75915680 11.79478515 7.50069219
0.72961065 5.81532708 8.83385356
2.67228405 7.78352789 0.68849102
2.67536086 9.75327918 4.80431732
4.58766823 7.78492413 2.08522115
4.59517378 9.71015879 3.45375771
2.71616694 13.64269158 4.67984282
4.64777920 13.64364486 3.35541521
2.69085105 11.61251528 0.73295218
2.64394468 5.80712747 4.78759163
4.60374189 11.62980396 2.10354251
4.56044836 5.79917150 3.40461865
2.67078453 7.79187693 6.12307141
2.68092312 9.72581443 10.17696146
4.58818695 7.80283405 7.50883076
4.59316329 9.77809480 8.81099777
2.66490778 13.59100334 10.30203959
4.56762409 13.67129119 8.93053817
2.67912382 11.74595092 6.11227175
2.64489230 5.79201431 10.21527204
4.60123215 11.76563875 7.48979663
4.55999157 5.81066858 8.83274902
4.65458012 16.70165207 7.99225080
2.72108259 15.02479955 5.63070207
0.85633794 14.94337278 2.29501544
2.56033804 4.50468002 5.86213880
0.64225713 4.48121150 2.34094396
2.78515101 14.91931872 0.50151696
1.05470931 15.22900749 8.23637775
2.55901600 4.48345844 0.44464129
0.64485040 4.52725858 7.74272549
6.53693090 15.03908936 5.73480598
4.70324556 14.95980695 2.29960523
6.39053174 4.51159230 5.86599773
4.47633894 4.48809288 2.34056986
6.60340691 14.94058513 0.47893786
4.52773367 15.09687868 8.04500658
6.39144059 4.48441146 0.44368284
4.47518250 4.51958829 7.74514718
0.09406808 15.02627658 1.63472557
7.15143336 4.43197508 6.51879742
1.40140252 4.39610685 1.68850883
2.01492632 15.02984428 1.14453614
0.30724847 15.75264744 7.87611146
7.15011998 4.39902393 1.09679758
1.40721904 4.44085800 7.09242801
7.22972748 15.72732707 5.64692934
3.93439578 15.03422926 1.64328516
3.32036130 4.42299796 6.51535399
5.23484837 4.40196886 1.68749240
5.84163991 15.03869807 1.13757504
3.31809234 4.39951500 1.09730747
5.23700852 4.43687115 7.09357979
3.30125084 19.04939182 7.11467983
3.69342055 17.40768878 6.65538060
6.16975231 17.16934366 7.79571167
2.62354466 17.18261560 4.15559947
4.19777783 17.27208724 9.41032578
0.99852400 16.96620272 6.10008287
3.21003703 20.00230251 7.34899223
4.49206861 18.17727551 5.75438219
--------------------------------------------------------------------------------------------------------
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 810231. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9216. 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 2363
Maximum index for augmentation-charges 4213 (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) : 0.2099772E+04 (-0.1160247E+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 = 23121.30691456
-Hartree energ DENC = -37300.89955640
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.31120576
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01308050
eigenvalues EBANDS = -531.02129731
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2099.77153900 eV
energy without entropy = 2099.78461950 energy(sigma->0) = 2099.77589916
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2152
total energy-change (2. order) :-0.2239985E+04 (-0.2149742E+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 = 23121.30691456
-Hartree energ DENC = -37300.89955640
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.31120576
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00363317
eigenvalues EBANDS = -2771.02253325
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -140.21298327 eV
energy without entropy = -140.21661644 energy(sigma->0) = -140.21419433
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.3224753E+03 (-0.3193375E+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 = 23121.30691456
-Hartree energ DENC = -37300.89955640
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.31120576
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00326936
eigenvalues EBANDS = -3093.49745500
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -462.68826884 eV
energy without entropy = -462.69153819 energy(sigma->0) = -462.68935862
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.1208708E+02 (-0.1202971E+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 = 23121.30691456
-Hartree energ DENC = -37300.89955640
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.31120576
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00352867
eigenvalues EBANDS = -3105.58479329
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -474.77534781 eV
energy without entropy = -474.77887648 energy(sigma->0) = -474.77652403
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2168
total energy-change (2. order) :-0.4509757E+00 (-0.4505594E+00)
number of electron 325.9999999 magnetization
augmentation part 11.8293743 magnetization
Broyden mixing:
rms(total) = 0.42033E+01 rms(broyden)= 0.41993E+01
rms(prec ) = 0.43581E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23121.30691456
-Hartree energ DENC = -37300.89955640
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.31120576
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00353932
eigenvalues EBANDS = -3106.03577969
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.22632356 eV
energy without entropy = -475.22986288 energy(sigma->0) = -475.22750333
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.2929583E+02 (-0.1260807E+02)
number of electron 326.0000001 magnetization
augmentation part 9.4833146 magnetization
Broyden mixing:
rms(total) = 0.24771E+01 rms(broyden)= 0.24762E+01
rms(prec ) = 0.25038E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0672
1.0672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23121.30691456
-Hartree energ DENC = -37693.44283649
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.12925337
PAW double counting = 19862.82683463 -19193.34677404
entropy T*S EENTRO = 0.00393182
eigenvalues EBANDS = -2703.28969002
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.93049195 eV
energy without entropy = -445.93442378 energy(sigma->0) = -445.93180256
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1752
total energy-change (2. order) :-0.1547932E+00 (-0.1589762E+01)
number of electron 326.0000003 magnetization
augmentation part 8.9268933 magnetization
Broyden mixing:
rms(total) = 0.10494E+01 rms(broyden)= 0.10492E+01
rms(prec ) = 0.10745E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1941
1.1941 1.1941
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23121.30691456
-Hartree energ DENC = -37760.81992102
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.91958640
PAW double counting = 28151.10147520 -27481.63582671
entropy T*S EENTRO = 0.00332463
eigenvalues EBANDS = -2641.84271242
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.08528515 eV
energy without entropy = -446.08860978 energy(sigma->0) = -446.08639336
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) : 0.5034182E+00 (-0.1849784E+00)
number of electron 326.0000003 magnetization
augmentation part 9.1556296 magnetization
Broyden mixing:
rms(total) = 0.45037E+00 rms(broyden)= 0.45032E+00
rms(prec ) = 0.46392E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4746
1.0378 1.0378 2.3482
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23121.30691456
-Hartree energ DENC = -37775.24412491
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.79977973
PAW double counting = 31437.20531036 -30767.49520138
entropy T*S EENTRO = 0.00318558
eigenvalues EBANDS = -2629.03960515
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.58186700 eV
energy without entropy = -445.58505258 energy(sigma->0) = -445.58292886
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) : 0.5252128E-01 (-0.5218507E-01)
number of electron 326.0000003 magnetization
augmentation part 9.2089614 magnetization
Broyden mixing:
rms(total) = 0.84063E-01 rms(broyden)= 0.84038E-01
rms(prec ) = 0.89312E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4421
2.5073 1.0921 1.0921 1.0767
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23121.30691456
-Hartree energ DENC = -37823.44460454
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.00020490
PAW double counting = 34497.35004687 -33827.87731555
entropy T*S EENTRO = 0.00320782
eigenvalues EBANDS = -2584.74967399
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.52934571 eV
energy without entropy = -445.53255353 energy(sigma->0) = -445.53041499
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.9692213E-02 (-0.1353454E-01)
number of electron 326.0000003 magnetization
augmentation part 9.1659493 magnetization
Broyden mixing:
rms(total) = 0.51157E-01 rms(broyden)= 0.51114E-01
rms(prec ) = 0.54698E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4474
2.3919 1.6961 0.9976 1.0756 1.0756
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23121.30691456
-Hartree energ DENC = -37834.41503534
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.73924485
PAW double counting = 34872.76310742 -34203.24019817
entropy T*S EENTRO = 0.00319914
eigenvalues EBANDS = -2574.57814459
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.53903793 eV
energy without entropy = -445.54223707 energy(sigma->0) = -445.54010431
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2096
total energy-change (2. order) :-0.3748913E-02 (-0.2219980E-02)
number of electron 326.0000003 magnetization
augmentation part 9.1822527 magnetization
Broyden mixing:
rms(total) = 0.18993E-01 rms(broyden)= 0.18977E-01
rms(prec ) = 0.22561E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4428
2.5435 1.8695 1.1479 0.9940 1.0509 1.0509
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23121.30691456
-Hartree energ DENC = -37833.25881391
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.58656238
PAW double counting = 34715.34811894 -34045.70851488
entropy T*S EENTRO = 0.00318644
eigenvalues EBANDS = -2575.70211458
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.54278684 eV
energy without entropy = -445.54597327 energy(sigma->0) = -445.54384898
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.2511318E-02 (-0.6168050E-03)
number of electron 326.0000003 magnetization
augmentation part 9.1840959 magnetization
Broyden mixing:
rms(total) = 0.11125E-01 rms(broyden)= 0.11120E-01
rms(prec ) = 0.14239E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4905
2.7794 2.4229 0.9346 1.1006 1.1006 1.0476 1.0476
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23121.30691456
-Hartree energ DENC = -37836.38564028
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.76922774
PAW double counting = 34726.48163187 -34056.84790513
entropy T*S EENTRO = 0.00318555
eigenvalues EBANDS = -2572.75458668
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.54529816 eV
energy without entropy = -445.54848371 energy(sigma->0) = -445.54636001
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.2285191E-02 (-0.2792205E-03)
number of electron 326.0000003 magnetization
augmentation part 9.1788015 magnetization
Broyden mixing:
rms(total) = 0.61361E-02 rms(broyden)= 0.61300E-02
rms(prec ) = 0.85009E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4153
2.6815 2.2827 1.1001 1.0298 1.1003 1.1003 1.0140 1.0140
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23121.30691456
-Hartree energ DENC = -37838.42609941
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.86138257
PAW double counting = 34711.57250778 -34041.92635533
entropy T*S EENTRO = 0.00318135
eigenvalues EBANDS = -2570.82098907
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.54758335 eV
energy without entropy = -445.55076470 energy(sigma->0) = -445.54864380
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.9912693E-03 (-0.5789690E-04)
number of electron 326.0000003 magnetization
augmentation part 9.1814791 magnetization
Broyden mixing:
rms(total) = 0.45037E-02 rms(broyden)= 0.45016E-02
rms(prec ) = 0.68631E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4191
2.8135 2.0900 1.8924 1.1061 1.1061 1.0074 1.0074 0.9666 0.7822
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23121.30691456
-Hartree energ DENC = -37838.41127074
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.85677221
PAW double counting = 34704.44172911 -34034.79808293
entropy T*S EENTRO = 0.00318140
eigenvalues EBANDS = -2570.82969244
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.54857462 eV
energy without entropy = -445.55175602 energy(sigma->0) = -445.54963508
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) :-0.2185870E-02 (-0.4599396E-04)
number of electron 326.0000003 magnetization
augmentation part 9.1804388 magnetization
Broyden mixing:
rms(total) = 0.28508E-02 rms(broyden)= 0.28487E-02
rms(prec ) = 0.44947E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5076
3.4083 2.3785 2.3785 1.0090 1.0090 1.0588 1.0588 1.1229 0.8694 0.7832
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23121.30691456
-Hartree energ DENC = -37839.24556200
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.89547838
PAW double counting = 34697.57710873 -34027.94603156
entropy T*S EENTRO = 0.00318097
eigenvalues EBANDS = -2570.02372378
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.55076049 eV
energy without entropy = -445.55394146 energy(sigma->0) = -445.55182081
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.2049456E-02 (-0.3568093E-04)
number of electron 326.0000003 magnetization
augmentation part 9.1813418 magnetization
Broyden mixing:
rms(total) = 0.25735E-02 rms(broyden)= 0.25721E-02
rms(prec ) = 0.32572E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5307
3.8277 2.5550 2.3401 1.0011 1.0011 1.0425 1.0425 1.1111 1.1111 0.9829
0.8229
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23121.30691456
-Hartree energ DENC = -37839.48123676
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.89717629
PAW double counting = 34687.16687690 -34017.53481404
entropy T*S EENTRO = 0.00317993
eigenvalues EBANDS = -2569.79278104
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.55280994 eV
energy without entropy = -445.55598988 energy(sigma->0) = -445.55386992
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.9832221E-03 (-0.2414388E-04)
number of electron 326.0000003 magnetization
augmentation part 9.1829420 magnetization
Broyden mixing:
rms(total) = 0.18771E-02 rms(broyden)= 0.18753E-02
rms(prec ) = 0.22701E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5468
4.1317 2.6042 2.3540 1.2972 1.2972 1.0169 1.0169 1.0549 0.9596 0.9596
0.9348 0.9348
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23121.30691456
-Hartree energ DENC = -37839.36962068
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.89201104
PAW double counting = 34690.74160324 -34021.10545785
entropy T*S EENTRO = 0.00318001
eigenvalues EBANDS = -2569.90429769
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.55379317 eV
energy without entropy = -445.55697317 energy(sigma->0) = -445.55485317
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.5316075E-03 (-0.8903923E-05)
number of electron 326.0000003 magnetization
augmentation part 9.1825267 magnetization
Broyden mixing:
rms(total) = 0.15908E-02 rms(broyden)= 0.15896E-02
rms(prec ) = 0.18200E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6431
5.2494 2.7703 2.3531 2.0385 0.9979 0.9979 1.0014 1.0014 1.0508 1.0508
1.0649 0.8923 0.8923
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23121.30691456
-Hartree energ DENC = -37839.28352818
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.89274039
PAW double counting = 34698.59219102 -34028.95652731
entropy T*S EENTRO = 0.00317999
eigenvalues EBANDS = -2569.99116946
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.55432477 eV
energy without entropy = -445.55750476 energy(sigma->0) = -445.55538477
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1608
total energy-change (2. order) :-0.2890025E-03 (-0.4116629E-05)
number of electron 326.0000003 magnetization
augmentation part 9.1823265 magnetization
Broyden mixing:
rms(total) = 0.10662E-02 rms(broyden)= 0.10657E-02
rms(prec ) = 0.12012E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6983
6.0509 3.0619 2.3820 2.3228 1.0832 1.0832 0.9590 0.9590 1.0283 1.0283
0.9194 0.9194 0.9897 0.9897
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23121.30691456
-Hartree energ DENC = -37839.16568732
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.89095148
PAW double counting = 34701.85300669 -34032.21793650
entropy T*S EENTRO = 0.00318019
eigenvalues EBANDS = -2570.10691709
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.55461378 eV
energy without entropy = -445.55779396 energy(sigma->0) = -445.55567384
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1736
total energy-change (2. order) :-0.1135078E-03 (-0.3998259E-05)
number of electron 326.0000003 magnetization
augmentation part 9.1822622 magnetization
Broyden mixing:
rms(total) = 0.69162E-03 rms(broyden)= 0.69058E-03
rms(prec ) = 0.77158E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6629
6.2507 3.0565 2.3658 2.3658 1.0291 1.0291 1.0000 1.0000 1.1170 1.1170
1.0086 1.0086 0.9130 0.9130 0.7687
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23121.30691456
-Hartree energ DENC = -37839.03497893
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.88863899
PAW double counting = 34702.59566790 -34032.96054525
entropy T*S EENTRO = 0.00318033
eigenvalues EBANDS = -2570.23547910
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.55472728 eV
energy without entropy = -445.55790762 energy(sigma->0) = -445.55578739
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1056
total energy-change (2. order) :-0.3843118E-04 (-0.7235382E-06)
number of electron 326.0000003 magnetization
augmentation part 9.1821077 magnetization
Broyden mixing:
rms(total) = 0.48651E-03 rms(broyden)= 0.48635E-03
rms(prec ) = 0.55405E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6907
6.8146 3.0833 2.4048 2.4048 1.0446 1.0446 1.3223 1.3223 0.9413 0.9413
1.0335 1.0335 0.9941 0.8680 0.8988 0.8988
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23121.30691456
-Hartree energ DENC = -37838.98765122
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.88901046
PAW double counting = 34702.35581865 -34032.72046210
entropy T*S EENTRO = 0.00318029
eigenvalues EBANDS = -2570.28345057
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.55476571 eV
energy without entropy = -445.55794600 energy(sigma->0) = -445.55582581
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1136
total energy-change (2. order) :-0.3728467E-04 (-0.4446319E-06)
number of electron 326.0000003 magnetization
augmentation part 9.1820823 magnetization
Broyden mixing:
rms(total) = 0.32847E-03 rms(broyden)= 0.32833E-03
rms(prec ) = 0.38091E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7040
7.1456 3.1464 2.4692 2.4692 1.7181 1.0235 1.0235 1.0052 1.0052 1.0906
1.0906 1.0753 1.0753 0.9793 0.9793 0.8361 0.8361
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23121.30691456
-Hartree energ DENC = -37838.91743625
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.88857875
PAW double counting = 34701.50987926 -34031.87408135
entropy T*S EENTRO = 0.00318025
eigenvalues EBANDS = -2570.35371242
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.55480300 eV
energy without entropy = -445.55798325 energy(sigma->0) = -445.55586308
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1096
total energy-change (2. order) :-0.2941301E-04 (-0.2455222E-06)
number of electron 326.0000003 magnetization
augmentation part 9.1820351 magnetization
Broyden mixing:
rms(total) = 0.26147E-03 rms(broyden)= 0.26135E-03
rms(prec ) = 0.29503E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7365
7.4324 3.5400 2.6383 2.3089 2.3089 1.0476 1.0476 1.1614 1.1614 0.9604
0.9604 1.0016 1.0016 1.0688 1.0688 0.8913 0.8913 0.7656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23121.30691456
-Hartree energ DENC = -37838.85310606
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.88874394
PAW double counting = 34700.74100071 -34031.10539392
entropy T*S EENTRO = 0.00318022
eigenvalues EBANDS = -2570.41804607
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.55483241 eV
energy without entropy = -445.55801263 energy(sigma->0) = -445.55589249
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1096
total energy-change (2. order) :-0.1861659E-04 (-0.2034618E-06)
number of electron 326.0000003 magnetization
augmentation part 9.1820523 magnetization
Broyden mixing:
rms(total) = 0.16375E-03 rms(broyden)= 0.16361E-03
rms(prec ) = 0.18354E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7508
7.6839 3.9123 2.8358 2.3478 2.3478 1.0776 1.0776 1.1146 1.1146 0.9775
0.9775 1.1354 1.1354 0.9716 0.9716 0.9837 0.8788 0.8614 0.8614
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23121.30691456
-Hartree energ DENC = -37838.78950910
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.88815340
PAW double counting = 34700.07427369 -34030.43893424
entropy T*S EENTRO = 0.00318021
eigenvalues EBANDS = -2570.48080376
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.55485103 eV
energy without entropy = -445.55803124 energy(sigma->0) = -445.55591110
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 992
total energy-change (2. order) :-0.8994008E-05 (-0.1434212E-06)
number of electron 326.0000003 magnetization
augmentation part 9.1820523 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23121.30691456
-Hartree energ DENC = -37838.75362071
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.88782238
PAW double counting = 34699.75098878 -34030.11554342
entropy T*S EENTRO = 0.00318020
eigenvalues EBANDS = -2570.51647603
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.55486002 eV
energy without entropy = -445.55804022 energy(sigma->0) = -445.55592009
--------------------------------------------------------------------------------------------------------
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 -89.2643 2 -89.3074 3 -89.2627 4 -89.2808 5 -89.6104
6 -89.5761 7 -89.1944 8 -89.6242 9 -89.1869 10 -89.6177
11 -91.5784 12 -89.2317 13 -89.2792 14 -89.2462 15 -89.3457
16 -89.5663 17 -89.5767 18 -89.2974 19 -89.6136 20 -89.3281
21 -89.6260 22 -89.2618 23 -89.3279 24 -89.2646 25 -89.2790
26 -89.7910 27 -89.5583 28 -89.1464 29 -89.6274 30 -89.1837
31 -89.6170 32 -89.2378 33 -89.2818 34 -89.2419 35 -89.3362
36 -89.4770 37 -89.7925 38 -89.3402 39 -89.6137 40 -89.3504
41 -89.6247 42 -91.4901 43 -76.9577 44 -76.4538 45 -76.4346
46 -76.4376 47 -76.3759 48 -76.3318 49 -76.4376 50 -76.4401
51 -76.4345 52 -76.4256 53 -76.4296 54 -76.4345 55 -76.4321
56 -76.8870 57 -76.4371 58 -76.4325 59 -39.6511 60 -39.7405
61 -39.7721 62 -39.6130 63 -40.2913 64 -39.7692 65 -39.7448
66 -40.4700 67 -39.5782 68 -39.7477 69 -39.7686 70 -39.6237
71 -39.7717 72 -39.7379 73 -39.2646 74 -71.2977 75 -81.6413
76 -81.4464 77 -81.2619 78 -81.9984 79 -79.1147 80 -82.1441
E-fermi : -0.0400 XC(G=0): -5.5309 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.7465 2.00000
2 -26.2342 2.00000
3 -25.9318 2.00000
4 -25.5334 2.00000
5 -25.3162 2.00000
6 -23.3386 2.00000
7 -21.2191 2.00000
8 -21.1687 2.00000
9 -21.1254 2.00000
10 -21.0749 2.00000
11 -20.9041 2.00000
12 -20.6933 2.00000
13 -20.6418 2.00000
14 -20.6369 2.00000
15 -20.6356 2.00000
16 -20.6332 2.00000
17 -20.6311 2.00000
18 -20.6176 2.00000
19 -20.5077 2.00000
20 -20.1958 2.00000
21 -20.1351 2.00000
22 -20.0716 2.00000
23 -16.6346 2.00000
24 -11.8377 2.00000
25 -11.2457 2.00000
26 -11.0927 2.00000
27 -10.7826 2.00000
28 -10.7557 2.00000
29 -10.6348 2.00000
30 -10.3681 2.00000
31 -10.3142 2.00000
32 -10.1883 2.00000
33 -10.0518 2.00000
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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
19.125 26.686 0.002 0.001 0.000 0.003 0.001 0.000
26.686 37.243 0.002 0.001 0.000 0.004 0.002 0.000
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0.003 0.004 7.991 -0.001 -0.000 14.910 -0.001 -0.000
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0.000 0.000 -0.000 -0.000 7.990 -0.000 -0.000 14.909
total augmentation occupancy 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 29224.14833-34609.34237 28506.43528 129.79160 -36.09272 -52.87227
Hartree 33640.21695-28349.01950 32547.46810 45.60202 7.62085 1.86104
E(xc) -1328.57491 -1329.51117 -1327.36498 0.29872 -0.10510 -0.20147
Local -67123.33510 58695.32382-65284.94012 -166.64158 14.75124 35.98275
n-local 902.97505 904.69772 904.15967 2.11285 -3.00111 0.10020
augment -24.78475 -20.22484 -22.93416 -1.18321 1.44834 2.40834
Kinetic 4565.27153 4541.66338 4510.51575 -9.84846 15.76519 10.89266
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 0.4737470 -21.8563064 -22.1037991 0.1319377 0.3867003 -1.8287541
in kB 0.3608802 -16.6491987 -16.8377280 0.1005045 0.2945717 -1.3930666
external PRESSURE = -11.0420155 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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-----------------------------------------------------------------------------------------------
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POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50284 7.78348 0.68787 0.005053 0.009172 -0.010792
6.50745 9.75437 4.81070 0.013877 0.003632 0.042461
0.75531 7.77905 2.08451 0.002315 0.020095 0.020138
0.75600 9.70847 3.44912 0.005708 0.013397 -0.036428
6.55703 13.69739 4.72605 0.012519 -0.008222 0.049037
0.79115 13.61163 3.33603 -0.041548 -0.015089 -0.059110
6.50423 11.61628 0.71442 0.020847 0.045484 -0.074541
6.47629 5.81222 4.78964 -0.000857 -0.000288 0.012931
0.76278 11.61207 2.07612 -0.013665 0.005231 0.039946
0.72766 5.79289 3.40411 0.000043 0.000996 -0.011687
2.50361 16.61489 5.63694 -0.129797 -0.273567 -0.453866
6.50611 7.79561 6.12515 0.000430 0.011742 -0.019596
6.50757 9.72159 10.17041 0.003594 0.010201 0.031354
0.75751 7.81065 7.51488 0.007117 0.034589 0.017274
0.76369 9.79225 8.81615 0.003414 0.041539 -0.065030
6.50933 13.61510 10.27058 -0.039804 0.063991 0.021574
0.77339 13.71336 8.93675 0.151965 0.397534 -0.149923
6.51695 11.75075 6.10008 0.005429 -0.025043 0.016135
6.47618 5.79227 10.21376 -0.003840 0.000317 0.013369
0.75916 11.79479 7.50069 0.003917 -0.086790 -0.013178
0.72961 5.81533 8.83385 -0.000437 0.003143 -0.011464
2.67228 7.78353 0.68849 -0.001917 0.013410 -0.013607
2.67536 9.75328 4.80432 -0.016299 0.029170 0.057274
4.58767 7.78492 2.08522 0.001399 0.007230 0.014275
4.59517 9.71016 3.45376 -0.007683 0.038825 -0.041139
2.71617 13.64269 4.67984 -0.044033 -0.177922 -0.059122
4.64778 13.64364 3.35542 0.041176 -0.044252 -0.088506
2.69085 11.61252 0.73295 -0.002554 -0.027131 -0.011773
2.64394 5.80713 4.78759 -0.000497 0.007413 0.015028
4.60374 11.62980 2.10354 0.026133 0.002352 -0.006937
4.56045 5.79917 3.40462 -0.002073 -0.007747 -0.005097
2.67078 7.79188 6.12307 0.004291 0.033614 -0.033125
2.68092 9.72581 10.17696 -0.007425 -0.005645 0.025205
4.58819 7.80283 7.50883 -0.002236 0.020497 0.019668
4.59316 9.77809 8.81100 -0.004632 0.006343 -0.037989
2.66491 13.59100 10.30204 0.149488 -0.021469 0.084793
4.56762 13.67129 8.93054 0.031306 -0.116958 0.066226
2.67912 11.74595 6.11227 -0.014331 -0.083531 0.011939
2.64489 5.79201 10.21527 0.000193 0.000490 0.012013
4.60123 11.76564 7.48980 -0.019247 -0.020380 0.013378
4.55999 5.81067 8.83275 -0.001201 0.004784 -0.017407
4.65458 16.70165 7.99225 0.113419 -0.166270 0.208737
2.72108 15.02480 5.63070 -0.162492 0.153719 0.124315
0.85634 14.94337 2.29502 -0.022461 -0.003235 0.036155
2.56034 4.50468 5.86214 0.013322 0.013964 -0.005952
0.64226 4.48121 2.34094 0.013252 0.006566 0.006255
2.78515 14.91932 0.50152 -0.034815 -0.009827 -0.010406
1.05471 15.22901 8.23638 -0.349702 -0.298929 0.011906
2.55902 4.48346 0.44464 0.013858 0.006260 -0.003622
0.64485 4.52726 7.74273 0.015199 0.004044 0.007685
6.53693 15.03909 5.73481 0.101164 0.106325 -0.038919
4.70325 14.95981 2.29961 -0.024344 0.001108 0.024408
6.39053 4.51159 5.86600 0.013932 0.006215 -0.006465
4.47634 4.48809 2.34057 0.012429 0.005760 0.005871
6.60341 14.94059 0.47894 -0.040152 0.025845 -0.000331
4.52773 15.09688 8.04501 -0.039942 0.279306 -0.190646
6.39144 4.48441 0.44368 0.011741 0.003780 -0.004343
4.47518 4.51959 7.74515 0.014794 0.005488 0.007402
0.09407 15.02628 1.63473 0.008501 -0.017274 0.023399
7.15143 4.43198 6.51880 -0.006617 0.008441 -0.004395
1.40140 4.39611 1.68851 -0.006637 0.008479 0.004023
2.01493 15.02984 1.14454 0.011485 0.015984 0.013751
0.30725 15.75265 7.87611 0.128611 -0.219109 0.197658
7.15012 4.39902 1.09680 -0.006468 0.008345 -0.004449
1.40722 4.44086 7.09243 -0.006345 0.007848 0.004369
7.22973 15.72733 5.64693 -0.199211 -0.149885 -0.074627
3.93440 15.03423 1.64329 0.010706 -0.019051 0.029076
3.32036 4.42300 6.51535 -0.005439 0.012956 -0.004849
5.23485 4.40197 1.68749 -0.006321 0.010219 0.005160
5.84164 15.03870 1.13758 0.013293 -0.012150 -0.013802
3.31809 4.39952 1.09731 -0.006331 0.008525 -0.002776
5.23701 4.43687 7.09358 -0.006372 0.007912 0.005071
3.30125 19.04939 7.11468 -0.342702 1.370291 0.541975
3.69342 17.40769 6.65538 -0.322986 -0.503636 0.751183
6.16975 17.16934 7.79571 -0.142910 -0.008183 -0.111243
2.62354 17.18262 4.15560 0.013380 0.122117 0.193867
4.19778 17.27209 9.41033 -0.119994 0.146693 -0.388950
0.99852 16.96620 6.10008 0.272338 0.053419 -0.044402
3.21004 20.00230 7.34899 0.048167 -1.118660 -0.230696
4.49207 18.17728 5.75438 0.886510 0.215444 -0.425095
-----------------------------------------------------------------------------------
total drift: 0.025607 -0.014424 0.000723
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.5548600229 eV
energy without entropy= -445.5580402209 energy(sigma->0) = -445.55592009
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.723 0.927 0.057 1.707
2 0.722 0.930 0.061 1.713
3 0.723 0.927 0.057 1.707
4 0.722 0.934 0.062 1.718
5 0.705 0.922 0.154 1.781
6 0.707 0.929 0.149 1.786
7 0.724 0.940 0.060 1.723
8 0.706 0.915 0.147 1.768
9 0.723 0.942 0.060 1.726
10 0.706 0.917 0.147 1.770
11 0.629 0.951 0.481 2.061
12 0.724 0.929 0.058 1.710
13 0.722 0.934 0.062 1.718
14 0.724 0.925 0.057 1.707
15 0.722 0.921 0.060 1.703
16 0.709 0.925 0.148 1.782
17 0.706 0.917 0.149 1.772
18 0.723 0.926 0.057 1.706
19 0.706 0.917 0.148 1.771
20 0.724 0.919 0.055 1.698
21 0.706 0.915 0.147 1.769
22 0.723 0.927 0.057 1.707
23 0.722 0.926 0.061 1.709
24 0.723 0.927 0.057 1.708
25 0.722 0.935 0.063 1.719
26 0.708 0.917 0.154 1.778
27 0.708 0.928 0.150 1.787
28 0.723 0.947 0.061 1.731
29 0.706 0.915 0.147 1.768
30 0.723 0.941 0.059 1.724
31 0.706 0.916 0.147 1.770
32 0.724 0.928 0.057 1.709
33 0.722 0.933 0.062 1.717
34 0.724 0.927 0.057 1.708
35 0.722 0.925 0.061 1.707
36 0.708 0.935 0.150 1.794
37 0.706 0.909 0.152 1.767
38 0.722 0.925 0.057 1.704
39 0.706 0.917 0.148 1.771
40 0.722 0.922 0.056 1.701
41 0.706 0.915 0.147 1.768
42 0.623 0.938 0.474 2.036
43 1.238 2.972 0.006 4.216
44 1.247 2.932 0.009 4.188
45 1.247 2.931 0.009 4.187
46 1.247 2.931 0.009 4.187
47 1.247 2.934 0.009 4.190
48 1.248 2.923 0.010 4.180
49 1.247 2.931 0.009 4.187
50 1.247 2.932 0.009 4.187
51 1.245 2.934 0.010 4.189
52 1.247 2.932 0.009 4.189
53 1.247 2.931 0.009 4.187
54 1.247 2.931 0.009 4.187
55 1.247 2.932 0.009 4.189
56 1.235 2.971 0.005 4.212
57 1.247 2.931 0.009 4.187
58 1.247 2.931 0.009 4.187
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 0.138 0.006 0.000 0.144
63 0.149 0.006 0.000 0.155
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.148 0.006 0.000 0.155
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 0.133 0.006 0.000 0.139
74 0.981 2.076 0.021 3.079
75 1.474 3.750 0.006 5.230
76 1.475 3.747 0.006 5.228
77 1.476 3.744 0.006 5.225
78 1.473 3.751 0.005 5.230
79 1.472 3.733 0.007 5.212
80 1.494 3.644 0.011 5.149
--------------------------------------------------
tot 61.77 110.42 4.96 177.16
total amount of memory used by VASP MPI-rank0 810231. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9216. 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): 714.600
User time (sec): 712.748
System time (sec): 1.852
Elapsed time (sec): 714.667
Maximum memory used (kb): 1570268.
Average memory used (kb): N/A
Minor page faults: 164035
Major page faults: 0
Voluntary context switches: 7726