iterations/neb0_image02_iter51_OUTCAR.out output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.19 19:37:36
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.848 0.307 0.063- 13 2.36 3 2.38 24 2.38 19 2.38
2 0.849 0.385 0.445- 12 2.35 4 2.36 25 2.36 18 2.37
3 0.098 0.307 0.193- 4 2.36 1 2.38 22 2.38 10 2.38
4 0.098 0.383 0.318- 9 2.34 2 2.36 3 2.36 23 2.36
5 0.855 0.541 0.436- 51 1.66 6 2.35 27 2.36 18 2.39
6 0.103 0.537 0.308- 44 1.69 26 2.35 5 2.35 9 2.36
7 0.850 0.459 0.065- 13 2.34 16 2.36 9 2.36 30 2.36
8 0.845 0.229 0.442- 53 1.69 10 2.36 31 2.37 12 2.39
9 0.099 0.458 0.193- 4 2.34 6 2.36 28 2.36 7 2.36
10 0.095 0.228 0.314- 46 1.69 8 2.36 29 2.36 3 2.38
11 0.338 0.656 0.525- 76 1.59 78 1.62 43 1.63 74 1.68
12 0.848 0.308 0.564- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.849 0.383 0.939- 7 2.34 35 2.36 1 2.36 15 2.36
14 0.099 0.308 0.694- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.099 0.386 0.812- 14 2.36 33 2.36 13 2.36 20 2.38
16 0.850 0.537 0.949- 55 1.68 17 2.35 37 2.36 7 2.36
17 0.100 0.541 0.823- 48 1.66 16 2.35 36 2.35 20 2.39
18 0.850 0.464 0.563- 2 2.37 20 2.37 40 2.38 5 2.39
19 0.845 0.228 0.943- 57 1.69 41 2.36 21 2.36 1 2.38
20 0.099 0.465 0.693- 18 2.37 38 2.38 15 2.38 17 2.39
21 0.095 0.229 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.348 0.307 0.063- 33 2.36 24 2.38 3 2.38 39 2.38
23 0.348 0.385 0.445- 32 2.36 4 2.36 25 2.36 38 2.37
24 0.598 0.307 0.193- 25 2.36 22 2.38 1 2.38 31 2.38
25 0.599 0.383 0.318- 30 2.34 24 2.36 2 2.36 23 2.36
26 0.355 0.539 0.432- 43 1.65 27 2.35 6 2.35 38 2.38
27 0.606 0.538 0.308- 52 1.68 26 2.35 5 2.36 30 2.36
28 0.350 0.458 0.066- 33 2.34 36 2.35 9 2.36 30 2.36
29 0.345 0.229 0.442- 45 1.69 31 2.36 10 2.36 32 2.39
30 0.601 0.459 0.193- 25 2.34 27 2.36 7 2.36 28 2.36
31 0.595 0.228 0.314- 54 1.69 29 2.36 8 2.37 24 2.38
32 0.348 0.307 0.564- 23 2.36 14 2.37 34 2.37 29 2.39
33 0.349 0.383 0.939- 28 2.34 22 2.36 15 2.36 35 2.36
34 0.598 0.308 0.693- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.599 0.386 0.812- 34 2.36 13 2.36 33 2.36 40 2.37
36 0.348 0.537 0.951- 47 1.68 37 2.35 28 2.35 17 2.35
37 0.597 0.539 0.825- 56 1.65 36 2.35 16 2.36 40 2.38
38 0.349 0.464 0.564- 23 2.37 40 2.37 20 2.38 26 2.38
39 0.345 0.228 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.600 0.464 0.692- 35 2.37 38 2.37 18 2.38 37 2.38
41 0.595 0.229 0.815- 58 1.69 19 2.36 39 2.36 34 2.39
42 0.601 0.658 0.743- 77 1.60 75 1.61 56 1.63 74 1.69
43 0.358 0.592 0.520- 11 1.63 26 1.65
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 0.362 0.589 0.046- 62 1.01 36 1.68
48 0.121 0.598 0.748- 63 0.98 17 1.66
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.084 0.178 0.715- 65 1.01 21 1.69
51 0.848 0.595 0.522- 66 0.98 5 1.66
52 0.614 0.590 0.211- 67 1.01 27 1.68
53 0.834 0.178 0.542- 60 1.01 8 1.69
54 0.584 0.177 0.216- 69 1.00 31 1.69
55 0.862 0.590 0.044- 70 1.01 16 1.68
56 0.594 0.594 0.744- 42 1.63 37 1.65
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.584 0.178 0.715- 72 1.01 41 1.69
59 0.012 0.593 0.152- 44 1.01
60 0.933 0.175 0.602- 53 1.01
61 0.183 0.173 0.156- 46 1.00
62 0.262 0.593 0.106- 47 1.01
63 0.023 0.622 0.738- 48 0.98
64 0.933 0.173 0.101- 57 1.00
65 0.183 0.175 0.655- 50 1.01
66 0.942 0.621 0.519- 51 0.98
67 0.513 0.593 0.152- 52 1.01
68 0.433 0.174 0.602- 45 1.01
69 0.683 0.173 0.156- 54 1.00
70 0.762 0.594 0.105- 55 1.01
71 0.433 0.173 0.101- 49 1.00
72 0.683 0.175 0.655- 58 1.01
73 0.454 0.724 0.641- 74 1.04
74 0.460 0.683 0.638- 73 1.04 11 1.68 42 1.69
75 0.802 0.674 0.721- 42 1.61
76 0.376 0.680 0.392- 11 1.59
77 0.561 0.681 0.877- 42 1.60
78 0.132 0.669 0.543- 11 1.62
79 0.438 0.792 0.656- 80 1.64
80 0.573 0.782 0.541- 79 1.64
LATTYP: Found a simple orthorhombic cell.
ALAT = 7.6631000000
B/A-ratio = 1.4142135689
C/A-ratio = 3.3049549138
Lattice vectors:
A1 = ( -7.6631000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 10.8372600000)
A3 = ( 0.0000000000, 25.3262000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2103.2651
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
position of ions in fractional coordinates (direct lattice)
0.848223570 0.306926960 0.063215750
0.848518960 0.385155370 0.444827010
0.098086700 0.306876490 0.193056400
0.098310450 0.383143450 0.317896300
0.854684070 0.540924790 0.435597130
0.103114360 0.537329120 0.308156440
0.849994960 0.458510990 0.064765670
0.844678160 0.229111270 0.442048730
0.099440210 0.458407030 0.193065630
0.094619530 0.228395980 0.314154990
0.337624680 0.656372530 0.525087560
0.848462500 0.307533450 0.564466140
0.849159530 0.383463430 0.939063670
0.098544310 0.307871280 0.693510750
0.099295730 0.385986310 0.812168080
0.850255480 0.537249730 0.948660890
0.100103690 0.541170350 0.823240500
0.850078620 0.464031240 0.562842530
0.844726020 0.228338750 0.942638460
0.098866620 0.464838830 0.693227900
0.094795460 0.229159890 0.814987730
0.348042110 0.306891710 0.063249800
0.348498230 0.385117770 0.444630540
0.598119920 0.306853400 0.192892510
0.598723680 0.383097980 0.317773200
0.354897840 0.538831820 0.432454900
0.606171830 0.537636190 0.307961640
0.349638530 0.458149390 0.066163400
0.344721380 0.228993880 0.441972590
0.600627490 0.458552540 0.193143520
0.594686700 0.228431490 0.314082090
0.348375040 0.307471820 0.564270810
0.349023680 0.383444160 0.939406060
0.598359940 0.307717070 0.693411220
0.598996580 0.385609400 0.812292970
0.347929240 0.536549660 0.950790680
0.597109720 0.538664360 0.825153770
0.348972700 0.463562150 0.563570890
0.344703620 0.228313170 0.942729090
0.599633700 0.463851580 0.692181890
0.594693370 0.229112080 0.814965000
0.600549170 0.657866640 0.742843030
0.358053540 0.592439800 0.519576740
0.111528470 0.589696430 0.212400280
0.333834770 0.177745350 0.541319170
0.083587230 0.176714850 0.216014720
0.361911730 0.588726920 0.046383710
0.121066700 0.597778230 0.747714000
0.333677000 0.176708210 0.041053560
0.083862750 0.178226960 0.714760490
0.848106200 0.594873730 0.522118290
0.613896710 0.589536050 0.211226640
0.833703350 0.177937790 0.541579980
0.583787220 0.176745560 0.215962210
0.861673220 0.589542290 0.044407000
0.593717450 0.593693780 0.743523200
0.833810060 0.176754660 0.041014210
0.583748970 0.178133750 0.714894010
0.011777690 0.593162620 0.151987940
0.932971970 0.174687160 0.601763650
0.182578560 0.173276290 0.155826670
0.261991540 0.593380700 0.106083730
0.022954770 0.622071710 0.737728250
0.932733010 0.173362130 0.101294270
0.183212670 0.174829050 0.654690250
0.941731510 0.621178410 0.519440240
0.512830710 0.593316720 0.151888000
0.433008530 0.174461830 0.601548270
0.682725290 0.173333700 0.155722270
0.761902230 0.593651030 0.104884870
0.432646890 0.173300440 0.101275320
0.683076350 0.174813640 0.654777160
0.454494180 0.724056820 0.640703100
0.460146790 0.682928230 0.638132210
0.801822960 0.673803780 0.721206270
0.375635810 0.680358560 0.391861680
0.560664920 0.680686320 0.877177860
0.131964690 0.669076360 0.543035600
0.438188910 0.792245030 0.656046870
0.572959210 0.781683910 0.540610840
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)
0.84822357 0.30692696 0.06321575
0.84851896 0.38515537 0.44482701
0.09808670 0.30687649 0.19305640
0.09831045 0.38314345 0.31789630
0.85468407 0.54092479 0.43559713
0.10311436 0.53732912 0.30815644
0.84999496 0.45851099 0.06476567
0.84467816 0.22911127 0.44204873
0.09944021 0.45840703 0.19306563
0.09461953 0.22839598 0.31415499
0.33762468 0.65637253 0.52508756
0.84846250 0.30753345 0.56446614
0.84915953 0.38346343 0.93906367
0.09854431 0.30787128 0.69351075
0.09929573 0.38598631 0.81216808
0.85025548 0.53724973 0.94866089
0.10010369 0.54117035 0.82324050
0.85007862 0.46403124 0.56284253
0.84472602 0.22833875 0.94263846
0.09886662 0.46483883 0.69322790
0.09479546 0.22915989 0.81498773
0.34804211 0.30689171 0.06324980
0.34849823 0.38511777 0.44463054
0.59811992 0.30685340 0.19289251
0.59872368 0.38309798 0.31777320
0.35489784 0.53883182 0.43245490
0.60617183 0.53763619 0.30796164
0.34963853 0.45814939 0.06616340
0.34472138 0.22899388 0.44197259
0.60062749 0.45855254 0.19314352
0.59468670 0.22843149 0.31408209
0.34837504 0.30747182 0.56427081
0.34902368 0.38344416 0.93940606
0.59835994 0.30771707 0.69341122
0.59899658 0.38560940 0.81229297
0.34792924 0.53654966 0.95079068
0.59710972 0.53866436 0.82515377
0.34897270 0.46356215 0.56357089
0.34470362 0.22831317 0.94272909
0.59963370 0.46385158 0.69218189
0.59469337 0.22911208 0.81496500
0.60054917 0.65786664 0.74284303
0.35805354 0.59243980 0.51957674
0.11152847 0.58969643 0.21240028
0.33383477 0.17774535 0.54131917
0.08358723 0.17671485 0.21601472
0.36191173 0.58872692 0.04638371
0.12106670 0.59777823 0.74771400
0.33367700 0.17670821 0.04105356
0.08386275 0.17822696 0.71476049
0.84810620 0.59487373 0.52211829
0.61389671 0.58953605 0.21122664
0.83370335 0.17793779 0.54157998
0.58378722 0.17674556 0.21596221
0.86167322 0.58954229 0.04440700
0.59371745 0.59369378 0.74352320
0.83381006 0.17675466 0.04101421
0.58374897 0.17813375 0.71489401
0.01177769 0.59316262 0.15198794
0.93297197 0.17468716 0.60176365
0.18257856 0.17327629 0.15582667
0.26199154 0.59338070 0.10608373
0.02295477 0.62207171 0.73772825
0.93273301 0.17336213 0.10129427
0.18321267 0.17482905 0.65469025
0.94173151 0.62117841 0.51944024
0.51283071 0.59331672 0.15188800
0.43300853 0.17446183 0.60154827
0.68272529 0.17333370 0.15572227
0.76190223 0.59365103 0.10488487
0.43264689 0.17330044 0.10127532
0.68307635 0.17481364 0.65477716
0.45449418 0.72405682 0.64070310
0.46014679 0.68292823 0.63813221
0.80182296 0.67380378 0.72120627
0.37563581 0.68035856 0.39186168
0.56066492 0.68068632 0.87717786
0.13196469 0.66907636 0.54303560
0.43818891 0.79224503 0.65604687
0.57295921 0.78168391 0.54061084
position of ions in cartesian coordinates (Angst):
6.50002204 7.77329357 0.68508552
6.50228564 9.75452193 4.82070596
0.75164819 7.77201536 2.09220240
0.75336281 9.70356764 3.44512486
6.54952950 13.69956942 4.72067935
0.79017565 13.60850476 3.33957146
6.51359638 11.61234103 0.70188240
6.47285321 5.80251785 4.79059702
0.76202027 11.60970812 2.09230243
0.72507892 5.78440227 3.40457931
2.58725169 16.62342197 5.69051041
6.50185298 7.78865366 6.11726632
6.50719439 9.71167152 10.17687715
0.75515490 7.79720961 7.51575631
0.76091311 9.77556648 8.80167665
6.51559277 13.60649411 10.28088472
0.76710459 13.70578852 8.92167134
6.51423747 11.75214799 6.09967084
6.47321996 5.78295285 10.21561808
0.75762480 11.77260118 7.51269099
0.72642709 5.80374921 8.83223393
2.66708149 7.77240083 0.68545453
2.67057679 9.75356967 4.81857677
4.58345276 7.77143058 2.09042628
4.58807943 9.70241606 3.44379079
2.71961764 13.64656244 4.68662619
4.64515535 13.61628168 3.33746036
2.67931502 11.60318308 0.71702997
2.64163441 5.79954480 4.78977187
4.60266852 11.61339334 2.09314654
4.55714365 5.78530160 3.40378927
2.66963277 7.78709281 6.11514948
2.67460336 9.71118348 10.18058772
4.58529206 7.79330406 7.51467768
4.59017069 9.76602079 8.80303011
2.66621656 13.58876400 10.30396580
4.57571150 13.64232131 8.94240595
2.67421270 11.74026772 6.10756426
2.64149831 5.78230501 10.21660026
4.59505301 11.74759789 7.50135511
4.55719476 5.80253836 8.83198760
4.60206834 16.66126210 8.05038306
2.74380008 15.00424886 5.63078822
0.85465382 14.93476973 2.30183706
2.55820923 4.50161428 5.86641659
0.64053730 4.47551563 2.34100768
2.77336578 14.91021572 0.50267233
0.92774623 15.13945101 8.10317102
2.55700022 4.47534747 0.44490810
0.64264864 4.51381163 7.74604527
6.49912262 15.06589106 5.65833166
4.70435188 14.93070791 2.28911802
6.38875214 4.50648806 5.86924305
4.47361985 4.47629340 2.34043862
6.60308805 14.93086594 0.48125020
4.54971619 15.03600741 8.05775423
6.38956987 4.47652387 0.44448166
4.47332673 4.51145098 7.74749226
0.09025362 15.02255515 1.64713282
7.14945750 4.42416195 6.52146913
1.39911776 4.38842998 1.68873414
2.00766737 15.02807828 1.14965696
0.17590470 15.75471254 7.99495285
7.14762633 4.39060398 1.09775234
1.40397701 4.42775549 7.09504846
7.21658273 15.73208865 5.62930894
3.92987301 15.02645791 1.64604975
3.31818767 4.41845520 6.51913500
5.23179217 4.38988395 1.68760273
5.83853298 15.03492472 1.13666461
3.31541638 4.38904160 1.09754697
5.23448238 4.42736521 7.09599032
3.48283435 18.33760783 6.94346608
3.52615087 17.29597694 6.91560467
6.14444952 17.06488929 7.81589986
2.87853478 17.23089696 4.24670691
4.29643135 17.23919788 9.50620454
1.01125862 16.94516171 5.88501799
3.35788544 20.06455608 7.10975050
4.39064372 19.79708304 5.85874023
--------------------------------------------------------------------------------------------------------
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 810210. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9195. 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 2346
Maximum index for augmentation-charges 4212 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) : 0.2097086E+04 (-0.1159961E+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 = 22054.29739861
-Hartree energ DENC = -36237.09282001
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.78956569
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.02641461
eigenvalues EBANDS = -530.02148497
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2097.08642681 eV
energy without entropy = 2097.06001220 energy(sigma->0) = 2097.07762194
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) :-0.2237998E+04 (-0.2151363E+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 = 22054.29739861
-Hartree energ DENC = -36237.09282001
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.78956569
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00391353
eigenvalues EBANDS = -2767.99651031
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -140.91109961 eV
energy without entropy = -140.91501314 energy(sigma->0) = -140.91240412
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.3210913E+03 (-0.3174178E+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 = 22054.29739861
-Hartree energ DENC = -36237.09282001
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.78956569
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00617295
eigenvalues EBANDS = -3089.09011450
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -462.00244438 eV
energy without entropy = -462.00861733 energy(sigma->0) = -462.00450203
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.1360247E+02 (-0.1339984E+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 = 22054.29739861
-Hartree energ DENC = -36237.09282001
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.78956569
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02756638
eigenvalues EBANDS = -3102.65884936
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.60491856 eV
energy without entropy = -475.57735219 energy(sigma->0) = -475.59572977
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.5052780E+00 (-0.5048954E+00)
number of electron 325.9999683 magnetization
augmentation part 12.3508698 magnetization
Broyden mixing:
rms(total) = 0.43406E+01 rms(broyden)= 0.43375E+01
rms(prec ) = 0.45462E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22054.29739861
-Hartree energ DENC = -36237.09282001
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.78956569
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02856726
eigenvalues EBANDS = -3103.16312646
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -476.11019655 eV
energy without entropy = -476.08162929 energy(sigma->0) = -476.10067413
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) : 0.1930876E+02 (-0.1953015E+02)
number of electron 325.9999697 magnetization
augmentation part 7.8808399 magnetization
Broyden mixing:
rms(total) = 0.41023E+01 rms(broyden)= 0.41004E+01
rms(prec ) = 0.45012E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5410
0.5410
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22054.29739861
-Hartree energ DENC = -36623.86114196
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.10735852
PAW double counting = 19964.56355784 -19296.18650543
entropy T*S EENTRO = 0.01927689
eigenvalues EBANDS = -2717.62325254
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -456.80143386 eV
energy without entropy = -456.82071075 energy(sigma->0) = -456.80785949
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) : 0.4551531E+01 (-0.4235805E+01)
number of electron 325.9999722 magnetization
augmentation part 9.6095958 magnetization
Broyden mixing:
rms(total) = 0.21994E+01 rms(broyden)= 0.21969E+01
rms(prec ) = 0.23409E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7630
1.1625 0.3636
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22054.29739861
-Hartree energ DENC = -36662.63816363
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.52023329
PAW double counting = 23599.72972608 -22929.31147564
entropy T*S EENTRO = -0.02150313
eigenvalues EBANDS = -2674.70799312
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -452.24990334 eV
energy without entropy = -452.22840020 energy(sigma->0) = -452.24273562
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) : 0.6892219E+01 (-0.9822029E+00)
number of electron 325.9999722 magnetization
augmentation part 9.3751192 magnetization
Broyden mixing:
rms(total) = 0.10575E+01 rms(broyden)= 0.10552E+01
rms(prec ) = 0.11195E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0092
0.3813 0.9543 1.6919
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22054.29739861
-Hartree energ DENC = -36707.82187015
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.37645231
PAW double counting = 29117.19215836 -28447.72407527
entropy T*S EENTRO = -0.07354756
eigenvalues EBANDS = -2626.48607446
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.35768396 eV
energy without entropy = -445.28413640 energy(sigma->0) = -445.33316810
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.1175747E+00 (-0.1195686E+01)
number of electron 325.9999735 magnetization
augmentation part 8.9460988 magnetization
Broyden mixing:
rms(total) = 0.91204E+00 rms(broyden)= 0.90546E+00
rms(prec ) = 0.94496E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9107
1.6832 0.9628 0.4061 0.5907
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22054.29739861
-Hartree energ DENC = -36735.96379034
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.02039224
PAW double counting = 33669.92132220 -33001.04832911
entropy T*S EENTRO = 0.00322346
eigenvalues EBANDS = -2602.58734990
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.47525862 eV
energy without entropy = -445.47848209 energy(sigma->0) = -445.47633311
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) : 0.7402704E+00 (-0.9219257E-01)
number of electron 325.9999728 magnetization
augmentation part 8.9517209 magnetization
Broyden mixing:
rms(total) = 0.67234E+00 rms(broyden)= 0.67180E+00
rms(prec ) = 0.70701E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1906
1.9826 1.9826 0.9937 0.3909 0.6031
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22054.29739861
-Hartree energ DENC = -36742.92937632
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.51392658
PAW double counting = 34106.88464467 -33437.76957307
entropy T*S EENTRO = 0.00329411
eigenvalues EBANDS = -2595.61717698
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.73498820 eV
energy without entropy = -444.73828231 energy(sigma->0) = -444.73608624
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.1701850E+01 (-0.2256875E+01)
number of electron 325.9999719 magnetization
augmentation part 9.7490077 magnetization
Broyden mixing:
rms(total) = 0.13847E+01 rms(broyden)= 0.13747E+01
rms(prec ) = 0.15148E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9839
2.1902 1.0895 1.0895 0.3788 0.5776 0.5776
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22054.29739861
-Hartree energ DENC = -36760.50687274
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.93824658
PAW double counting = 34295.75765832 -33625.94047721
entropy T*S EENTRO = -0.00810290
eigenvalues EBANDS = -2580.85656322
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.43683834 eV
energy without entropy = -446.42873544 energy(sigma->0) = -446.43413738
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) : 0.2254304E+01 (-0.1016997E+00)
number of electron 325.9999728 magnetization
augmentation part 9.1552952 magnetization
Broyden mixing:
rms(total) = 0.13442E+00 rms(broyden)= 0.83694E-01
rms(prec ) = 0.88611E-01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9857
2.3903 1.1489 1.1489 0.7803 0.3732 0.5290 0.5290
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22054.29739861
-Hartree energ DENC = -36759.11966552
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.04631429
PAW double counting = 35055.30621514 -34385.85623265
entropy T*S EENTRO = -0.02502141
eigenvalues EBANDS = -2580.71341748
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.18253480 eV
energy without entropy = -444.15751339 energy(sigma->0) = -444.17419433
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.1663543E+00 (-0.2177990E-01)
number of electron 325.9999728 magnetization
augmentation part 9.1539739 magnetization
Broyden mixing:
rms(total) = 0.55559E-01 rms(broyden)= 0.53835E-01
rms(prec ) = 0.58775E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9691
2.2634 1.6324 0.8237 0.8237 0.8198 0.5092 0.5092 0.3719
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22054.29739861
-Hartree energ DENC = -36764.01699327
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.27153557
PAW double counting = 35222.29200644 -34552.84143462
entropy T*S EENTRO = -0.01802926
eigenvalues EBANDS = -2576.21524678
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.34888909 eV
energy without entropy = -444.33085984 energy(sigma->0) = -444.34287934
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) :-0.9447843E-02 (-0.1260919E-02)
number of electron 325.9999728 magnetization
augmentation part 9.1504177 magnetization
Broyden mixing:
rms(total) = 0.39584E-01 rms(broyden)= 0.39386E-01
rms(prec ) = 0.42166E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1100
2.3991 2.3991 1.0158 1.0158 0.8696 0.8696 0.5242 0.5242 0.3729
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22054.29739861
-Hartree energ DENC = -36764.22205289
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.23827111
PAW double counting = 35111.48243426 -34441.98911529
entropy T*S EENTRO = -0.01822226
eigenvalues EBANDS = -2576.02892469
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.35833694 eV
energy without entropy = -444.34011468 energy(sigma->0) = -444.35226285
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.6253275E-02 (-0.7723589E-03)
number of electron 325.9999728 magnetization
augmentation part 9.1528885 magnetization
Broyden mixing:
rms(total) = 0.21856E-01 rms(broyden)= 0.21854E-01
rms(prec ) = 0.25359E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1279
2.5380 2.5380 1.1628 1.1628 0.8121 0.8121 0.8347 0.5228 0.5228 0.3729
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22054.29739861
-Hartree energ DENC = -36766.37316216
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.31315410
PAW double counting = 34951.66339857 -34282.09977458
entropy T*S EENTRO = -0.01882786
eigenvalues EBANDS = -2574.02865110
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.36459021 eV
energy without entropy = -444.34576236 energy(sigma->0) = -444.35831426
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.1628950E-02 (-0.2417634E-03)
number of electron 325.9999728 magnetization
augmentation part 9.1426606 magnetization
Broyden mixing:
rms(total) = 0.12420E-01 rms(broyden)= 0.12105E-01
rms(prec ) = 0.13828E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0963
2.5831 2.5831 1.1648 1.1648 0.8956 0.8956 0.3728 0.6743 0.6743 0.5252
0.5252
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22054.29739861
-Hartree energ DENC = -36767.10567221
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.35349732
PAW double counting = 34932.80840247 -34263.24280765
entropy T*S EENTRO = -0.01880025
eigenvalues EBANDS = -2573.34011165
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.36621916 eV
energy without entropy = -444.34741891 energy(sigma->0) = -444.35995241
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.1291383E-02 (-0.7358572E-04)
number of electron 325.9999728 magnetization
augmentation part 9.1451753 magnetization
Broyden mixing:
rms(total) = 0.67162E-02 rms(broyden)= 0.67141E-02
rms(prec ) = 0.83958E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1355
2.5240 2.5240 1.7204 1.0914 1.0914 0.8157 0.8157 0.8813 0.3728 0.7460
0.5217 0.5217
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22054.29739861
-Hartree energ DENC = -36767.53070957
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.36288756
PAW double counting = 34922.12911812 -34252.56096885
entropy T*S EENTRO = -0.01864703
eigenvalues EBANDS = -2572.92846360
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.36751055 eV
energy without entropy = -444.34886351 energy(sigma->0) = -444.36129487
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.1412975E-02 (-0.2742599E-04)
number of electron 325.9999728 magnetization
augmentation part 9.1423442 magnetization
Broyden mixing:
rms(total) = 0.10219E-01 rms(broyden)= 0.10191E-01
rms(prec ) = 0.11512E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1737
2.6769 2.3372 2.3372 1.1163 1.0416 1.0416 0.8628 0.8628 0.3728 0.5234
0.5234 0.7812 0.7812
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22054.29739861
-Hartree energ DENC = -36768.10533291
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.38501587
PAW double counting = 34929.77063919 -34260.20443082
entropy T*S EENTRO = -0.01902193
eigenvalues EBANDS = -2572.37506574
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.36892352 eV
energy without entropy = -444.34990159 energy(sigma->0) = -444.36258288
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.2251779E-02 (-0.4514208E-04)
number of electron 325.9999728 magnetization
augmentation part 9.1494964 magnetization
Broyden mixing:
rms(total) = 0.83978E-02 rms(broyden)= 0.82844E-02
rms(prec ) = 0.96118E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2047
3.0738 2.5945 2.0613 1.2641 1.2641 0.9233 0.9233 0.8879 0.8879 0.3728
0.5231 0.5231 0.7830 0.7830
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22054.29739861
-Hartree energ DENC = -36768.85262562
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.38937295
PAW double counting = 34921.37672239 -34251.80750454
entropy T*S EENTRO = -0.01840096
eigenvalues EBANDS = -2571.63801234
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.37117530 eV
energy without entropy = -444.35277434 energy(sigma->0) = -444.36504165
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.8712314E-03 (-0.1624629E-04)
number of electron 325.9999728 magnetization
augmentation part 9.1452457 magnetization
Broyden mixing:
rms(total) = 0.44933E-02 rms(broyden)= 0.44028E-02
rms(prec ) = 0.49954E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1763
3.2138 2.4731 1.6049 1.6049 1.1938 1.1938 1.2291 0.8421 0.8421 0.7461
0.7461 0.3728 0.5233 0.5233 0.5352
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22054.29739861
-Hartree energ DENC = -36769.10232969
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.39393590
PAW double counting = 34918.70974959 -34249.14170553
entropy T*S EENTRO = -0.01876763
eigenvalues EBANDS = -2571.39220198
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.37204653 eV
energy without entropy = -444.35327890 energy(sigma->0) = -444.36579065
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.7833974E-03 (-0.1564458E-04)
number of electron 325.9999728 magnetization
augmentation part 9.1487410 magnetization
Broyden mixing:
rms(total) = 0.53731E-02 rms(broyden)= 0.53393E-02
rms(prec ) = 0.60069E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2087
3.5047 2.3689 2.3689 1.2503 1.2503 1.0927 1.0927 1.0323 0.8409 0.8409
0.8331 0.8331 0.3728 0.5235 0.5235 0.6113
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22054.29739861
-Hartree energ DENC = -36769.35091432
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.39288101
PAW double counting = 34918.79465246 -34249.22548512
entropy T*S EENTRO = -0.01846854
eigenvalues EBANDS = -2571.14476824
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.37282993 eV
energy without entropy = -444.35436139 energy(sigma->0) = -444.36667375
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) :-0.5869146E-03 (-0.7524933E-05)
number of electron 325.9999728 magnetization
augmentation part 9.1475440 magnetization
Broyden mixing:
rms(total) = 0.23353E-02 rms(broyden)= 0.23266E-02
rms(prec ) = 0.26448E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3070
4.3408 2.4872 2.4872 1.5393 1.5393 1.2259 1.2259 1.1209 0.8650 0.8650
0.9038 0.8042 0.8042 0.3728 0.5236 0.5236 0.5908
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22054.29739861
-Hartree energ DENC = -36769.58856550
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.39774525
PAW double counting = 34924.28350717 -34254.71494418
entropy T*S EENTRO = -0.01858347
eigenvalues EBANDS = -2570.91184894
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.37341684 eV
energy without entropy = -444.35483337 energy(sigma->0) = -444.36722235
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1656
total energy-change (2. order) :-0.4803467E-03 (-0.7049018E-05)
number of electron 325.9999728 magnetization
augmentation part 9.1467974 magnetization
Broyden mixing:
rms(total) = 0.16339E-02 rms(broyden)= 0.16275E-02
rms(prec ) = 0.17653E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4150
6.2507 2.9087 2.5235 1.4665 1.4665 1.4373 0.9837 0.9837 1.1026 1.1026
0.8394 0.8394 0.3728 0.7787 0.7787 0.5235 0.5235 0.5884
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22054.29739861
-Hartree energ DENC = -36769.79854532
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.39930365
PAW double counting = 34928.78948029 -34259.22159103
entropy T*S EENTRO = -0.01863822
eigenvalues EBANDS = -2570.70317938
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.37389719 eV
energy without entropy = -444.35525897 energy(sigma->0) = -444.36768445
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1400
total energy-change (2. order) :-0.1361303E-03 (-0.1559469E-05)
number of electron 325.9999728 magnetization
augmentation part 9.1464478 magnetization
Broyden mixing:
rms(total) = 0.75019E-03 rms(broyden)= 0.74103E-03
rms(prec ) = 0.79415E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4328
6.6091 2.9022 2.4504 1.8253 1.2097 1.2097 1.3258 1.3258 1.0482 1.0482
0.8652 0.8652 0.3728 0.9251 0.8014 0.8014 0.5235 0.5235 0.5897
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22054.29739861
-Hartree energ DENC = -36769.85761938
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.39830118
PAW double counting = 34929.36621575 -34259.79920813
entropy T*S EENTRO = -0.01867482
eigenvalues EBANDS = -2570.64232073
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.37403332 eV
energy without entropy = -444.35535850 energy(sigma->0) = -444.36780838
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) :-0.5021165E-04 (-0.2603201E-05)
number of electron 325.9999728 magnetization
augmentation part 9.1465502 magnetization
Broyden mixing:
rms(total) = 0.67939E-03 rms(broyden)= 0.67746E-03
rms(prec ) = 0.72526E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3982
6.7106 3.0472 2.4170 1.6252 1.6252 1.0617 1.0617 1.1339 1.1339 1.1589
0.8831 0.8831 0.8326 0.8326 0.3728 0.7735 0.7735 0.5235 0.5235 0.5897
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22054.29739861
-Hartree energ DENC = -36769.87367118
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.39742459
PAW double counting = 34927.71821607 -34258.15132279
entropy T*S EENTRO = -0.01867919
eigenvalues EBANDS = -2570.62532386
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.37408353 eV
energy without entropy = -444.35540434 energy(sigma->0) = -444.36785713
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.2134068E-04 (-0.4146474E-06)
number of electron 325.9999728 magnetization
augmentation part 9.1464164 magnetization
Broyden mixing:
rms(total) = 0.49959E-03 rms(broyden)= 0.49871E-03
rms(prec ) = 0.54459E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4141
6.7466 3.0025 2.2519 2.2519 1.0838 1.0838 1.3124 1.3124 1.2063 1.2063
1.0545 1.0545 0.8646 0.8646 0.3728 0.8216 0.7839 0.7839 0.5235 0.5235
0.5894
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22054.29739861
-Hartree energ DENC = -36769.88663786
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.39784098
PAW double counting = 34928.58840706 -34259.02154143
entropy T*S EENTRO = -0.01869232
eigenvalues EBANDS = -2570.61275411
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.37410487 eV
energy without entropy = -444.35541255 energy(sigma->0) = -444.36787410
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1048
total energy-change (2. order) :-0.2891270E-04 (-0.8196090E-06)
number of electron 325.9999728 magnetization
augmentation part 9.1464382 magnetization
Broyden mixing:
rms(total) = 0.39882E-03 rms(broyden)= 0.39809E-03
rms(prec ) = 0.42484E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4599
7.2094 3.1634 2.5364 2.4141 1.6426 1.6426 1.0127 1.0127 1.2521 1.0669
1.0669 0.8531 0.8531 0.9772 0.9083 0.9083 0.3728 0.7944 0.7944 0.5235
0.5235 0.5900
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22054.29739861
-Hartree energ DENC = -36769.90690494
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.39793369
PAW double counting = 34928.04345215 -34258.47620028
entropy T*S EENTRO = -0.01867973
eigenvalues EBANDS = -2570.59300750
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.37413378 eV
energy without entropy = -444.35545406 energy(sigma->0) = -444.36790721
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1064
total energy-change (2. order) :-0.2327855E-04 (-0.1573237E-06)
number of electron 325.9999728 magnetization
augmentation part 9.1464748 magnetization
Broyden mixing:
rms(total) = 0.29615E-03 rms(broyden)= 0.29606E-03
rms(prec ) = 0.31424E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4710
7.2786 3.4200 2.5863 2.5863 1.8553 1.4049 1.4049 0.9888 0.9888 1.1455
1.1455 1.0040 1.0040 0.8633 0.8633 0.3728 0.8463 0.8463 0.7953 0.7953
0.5235 0.5235 0.5896
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22054.29739861
-Hartree energ DENC = -36769.91483311
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.39762459
PAW double counting = 34927.54661696 -34257.97926890
entropy T*S EENTRO = -0.01867722
eigenvalues EBANDS = -2570.58489220
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.37415706 eV
energy without entropy = -444.35547984 energy(sigma->0) = -444.36793132
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.8890907E-05 (-0.6805797E-07)
number of electron 325.9999728 magnetization
augmentation part 9.1464748 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22054.29739861
-Hartree energ DENC = -36769.91667161
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.39736122
PAW double counting = 34927.16350021 -34257.59616786
entropy T*S EENTRO = -0.01867792
eigenvalues EBANDS = -2570.58278282
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.37416595 eV
energy without entropy = -444.35548803 energy(sigma->0) = -444.36793998
--------------------------------------------------------------------------------------------------------
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 -89.6083 2 -89.6504 3 -89.6078 4 -89.6179 5 -89.7432
6 -89.7543 7 -89.4745 8 -89.9514 9 -89.4760 10 -89.9449
11 -90.5010 12 -89.5789 13 -89.6209 14 -89.5853 15 -89.6660
16 -89.7375 17 -89.7431 18 -89.5927 19 -89.9420 20 -89.6028
21 -89.9520 22 -89.6053 23 -89.6573 24 -89.6074 25 -89.6204
26 -89.8724 27 -89.7280 28 -89.4535 29 -89.9530 30 -89.4712
31 -89.9431 32 -89.5818 33 -89.6218 34 -89.5830 35 -89.6625
36 -89.6856 37 -89.8540 38 -89.6148 39 -89.9406 40 -89.6198
41 -89.9499 42 -90.4434 43 -76.5618 44 -76.6014 45 -76.7439
46 -76.7491 47 -76.5292 48 -76.3470 49 -76.7473 50 -76.7469
51 -76.3039 52 -76.5557 53 -76.7413 54 -76.7459 55 -76.5672
56 -76.5282 57 -76.7478 58 -76.7416 59 -39.8088 60 -40.0514
61 -40.0841 62 -39.7548 63 -40.2492 64 -40.0807 65 -40.0541
66 -40.1676 67 -39.7290 68 -40.0561 69 -40.0815 70 -39.7300
71 -40.0819 72 -40.0498 73 -38.5082 74 -68.3393 75 -80.7942
76 -80.5553 77 -80.5351 78 -80.9689 79 -79.8674 80 -79.6425
E-fermi : -0.5817 XC(G=0): -5.5570 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -25.1296 2.00000
3 -24.6058 2.00000
4 -24.5422 2.00000
5 -23.9938 2.00000
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133 -3.2514 2.00000
134 -3.2268 2.00000
135 -3.2187 2.00000
136 -2.9603 2.00000
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139 -2.4386 2.00000
140 -2.4119 2.00000
141 -2.3275 2.00000
142 -2.2637 2.00000
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144 -2.1131 2.00000
145 -2.0997 2.00000
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149 -2.0201 2.00000
150 -2.0098 2.00000
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160 -1.2192 2.00006
161 -1.0240 2.00762
162 -0.7598 2.01935
163 -0.5109 0.44042
164 -0.4401 0.07463
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166 0.8598 -0.00000
167 0.8659 -0.00000
168 0.9318 -0.00000
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174 1.2240 -0.00000
175 1.2750 -0.00000
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177 1.4535 -0.00000
178 1.6006 -0.00000
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180 1.7933 -0.00000
181 1.9181 -0.00000
182 1.9221 -0.00000
183 2.2939 -0.00000
184 2.3022 -0.00000
185 2.3789 -0.00000
186 2.4538 -0.00000
187 2.4570 -0.00000
188 2.4957 -0.00000
189 2.6208 -0.00000
190 2.6689 -0.00000
191 2.6858 -0.00000
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195 2.7711 -0.00000
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198 3.1211 -0.00000
199 3.2006 -0.00000
200 3.3882 -0.00000
201 3.4082 -0.00000
202 3.4136 -0.00000
203 3.4288 -0.00000
204 3.4409 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2571 2.00000
2 -25.1298 2.00000
3 -24.6052 2.00000
4 -24.5417 2.00000
5 -23.9935 2.00000
6 -21.3269 2.00000
7 -21.3249 2.00000
8 -21.2939 2.00000
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10 -21.2069 2.00000
11 -21.1874 2.00000
12 -20.9016 2.00000
13 -20.6886 2.00000
14 -20.6495 2.00000
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18 -20.5907 2.00000
19 -20.5704 2.00000
20 -20.5510 2.00000
21 -20.3979 2.00000
22 -20.3682 2.00000
23 -16.4036 2.00000
24 -11.6048 2.00000
25 -11.5910 2.00000
26 -11.0098 2.00000
27 -10.9646 2.00000
28 -10.7922 2.00000
29 -10.7073 2.00000
30 -10.6015 2.00000
31 -10.5835 2.00000
32 -10.5532 2.00000
33 -10.4184 2.00000
34 -10.3572 2.00000
35 -10.2853 2.00000
36 -10.1409 2.00000
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38 -10.0526 2.00000
39 -10.0139 2.00000
40 -9.5995 2.00000
41 -9.5670 2.00000
42 -9.4503 2.00000
43 -9.3878 2.00000
44 -9.3250 2.00000
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50 -8.5775 2.00000
51 -8.4718 2.00000
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55 -8.1407 2.00000
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k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 28008.01511-33436.89921 27483.11596 79.07540 -75.76735 -137.33214
Hartree 32441.27681-27167.48999 31496.16969 70.35375 -83.35676 -86.67854
E(xc) -1327.93373 -1329.51306 -1327.35084 0.09297 0.00977 -0.20391
Local -64698.91135 56326.74022-63206.55363 -163.30895 164.85471 201.37836
n-local 896.81668 907.54331 909.45428 -2.66605 1.88013 0.36619
augment -25.96667 -17.59149 -26.20764 1.51624 -1.13744 5.07126
Kinetic 4559.07568 4554.91848 4507.21922 14.73433 -7.13094 15.97388
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0708160 -17.7350834 -19.5962994 -0.2023055 -0.6478831 -1.4248851
in kB -2.3392162 -13.5098274 -14.9276220 -0.1541076 -0.4935296 -1.0854165
external PRESSURE = -10.2588885 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
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length of vectors
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-.412E+02 0.108E+03 0.305E+02 0.465E+02 -.109E+03 -.352E+02 -.527E+01 0.830E+00 0.466E+01 -.337E-04 -.997E-05 0.767E-04
-.378E+02 -.116E+03 0.209E+02 0.436E+02 0.122E+03 -.210E+02 -.578E+01 -.567E+01 0.675E-01 0.133E-05 0.468E-04 0.357E-04
0.379E+02 -.819E+02 0.295E+02 -.430E+02 0.828E+02 -.339E+02 0.515E+01 -.891E+00 0.440E+01 0.147E-03 0.148E-04 0.102E-03
-.412E+02 0.108E+03 -.309E+02 0.465E+02 -.109E+03 0.355E+02 -.527E+01 0.812E+00 -.467E+01 -.115E-04 -.386E-05 0.284E-04
-.416E+02 0.109E+03 0.312E+02 0.469E+02 -.110E+03 -.359E+02 -.530E+01 0.840E+00 0.471E+01 -.149E-04 -.127E-03 -.524E-04
0.348E+02 -.848E+02 -.333E+02 -.398E+02 0.857E+02 0.378E+02 0.504E+01 -.938E+00 -.444E+01 0.161E-03 -.693E-05 -.147E-03
-.416E+02 0.109E+03 -.311E+02 0.469E+02 -.110E+03 0.358E+02 -.530E+01 0.839E+00 -.470E+01 -.712E-05 -.140E-03 -.273E-04
-.412E+02 0.108E+03 0.305E+02 0.464E+02 -.109E+03 -.352E+02 -.527E+01 0.817E+00 0.466E+01 -.148E-04 -.138E-04 0.595E-04
0.116E+02 -.139E+03 -.120E+02 -.119E+02 0.146E+03 0.122E+02 0.260E+00 -.668E+01 -.164E+00 0.602E-04 0.365E-03 -.296E-04
0.165E+02 -.480E+03 -.209E+02 -.173E+02 0.477E+03 0.219E+02 0.856E+00 0.293E+01 -.970E+00 0.162E-03 0.786E-03 -.722E-04
-.209E+03 -.752E+03 -.530E+02 0.251E+03 0.766E+03 0.458E+02 -.413E+02 -.142E+02 0.709E+01 -.806E-03 0.653E-03 -.204E-03
-.410E+02 -.766E+03 0.332E+03 0.501E+02 0.786E+03 -.375E+03 -.896E+01 -.196E+02 0.431E+02 0.176E-03 0.424E-03 0.136E-02
0.487E+02 -.784E+03 -.327E+03 -.582E+02 0.802E+03 0.370E+03 0.946E+01 -.182E+02 -.432E+02 0.514E-04 0.649E-03 -.103E-02
0.200E+03 -.744E+03 0.512E+02 -.240E+03 0.757E+03 -.451E+02 0.400E+02 -.128E+02 -.606E+01 0.569E-03 0.575E-03 0.306E-03
0.159E+03 -.762E+03 -.199E+03 -.168E+03 0.771E+03 0.210E+03 0.919E+01 -.881E+01 -.111E+02 0.160E-02 0.245E-03 -.122E-02
-.192E+03 -.695E+03 0.248E+03 0.202E+03 0.695E+03 -.260E+03 -.102E+02 -.187E-01 0.124E+02 -.129E-02 0.840E-03 0.180E-02
-----------------------------------------------------------------------------------------------
-.710E+02 0.448E+01 0.606E+01 -.227E-12 -.114E-11 -.568E-13 0.710E+02 -.449E+01 -.609E+01 0.973E-03 0.483E-02 0.107E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50002 7.77329 0.68509 0.000779 0.007907 -0.000086
6.50229 9.75452 4.82071 -0.004472 0.003611 -0.004402
0.75165 7.77202 2.09220 0.001419 0.004891 0.004481
0.75336 9.70357 3.44512 -0.004153 0.000423 0.010219
6.54953 13.69957 4.72068 0.002195 0.024645 0.024231
0.79018 13.60850 3.33957 0.001621 -0.018272 -0.011241
6.51360 11.61234 0.70188 0.004739 -0.021644 0.010928
6.47285 5.80252 4.79060 0.002753 0.000406 0.002291
0.76202 11.60971 2.09230 -0.009252 -0.020222 -0.009665
0.72508 5.78440 3.40458 0.001761 -0.000277 0.001136
2.58725 16.62342 5.69051 -0.051818 -0.022645 0.077808
6.50185 7.78865 6.11727 0.002313 0.003788 0.002971
6.50719 9.71167 10.17688 0.006281 0.007046 -0.003376
0.75515 7.79721 7.51576 0.001396 0.002696 -0.001401
0.76091 9.77557 8.80168 -0.004818 -0.010517 0.003012
6.51559 13.60649 10.28088 -0.002896 -0.008923 0.024138
0.76710 13.70579 8.92167 0.004504 0.039217 -0.000464
6.51424 11.75215 6.09967 -0.003424 -0.008638 -0.005745
6.47322 5.78295 10.21562 0.001259 0.000092 -0.000749
0.75762 11.77260 7.51269 -0.002828 -0.026314 -0.002917
0.72643 5.80375 8.83223 0.001996 0.003510 -0.003299
2.66708 7.77240 0.68545 0.000063 -0.000357 0.000163
2.67058 9.75357 4.81858 0.005415 -0.026602 -0.020487
4.58345 7.77143 2.09043 0.000805 0.009729 0.006721
4.58808 9.70242 3.44379 0.002515 0.015126 0.001877
2.71962 13.64656 4.68663 -0.008251 0.036530 0.038231
4.64516 13.61628 3.33746 -0.008493 -0.011178 0.003803
2.67932 11.60318 0.71703 0.003364 -0.023055 0.025315
2.64163 5.79954 4.78977 0.000391 0.001790 0.001746
4.60267 11.61339 2.09315 0.016290 -0.016762 -0.021381
4.55714 5.78530 3.40379 0.000992 -0.001823 0.002109
2.66963 7.78709 6.11515 0.000396 -0.003194 0.003042
2.67460 9.71118 10.18059 -0.005448 -0.001584 -0.005042
4.58529 7.79330 7.51468 0.000498 -0.008135 -0.006342
4.59017 9.76602 8.80303 0.004594 -0.019729 0.012463
2.66622 13.58876 10.30397 0.030510 -0.003145 0.012652
4.57571 13.64232 8.94241 0.030076 0.028320 -0.021173
2.67421 11.74027 6.10756 0.000437 -0.027394 -0.003745
2.64150 5.78231 10.21660 0.000349 -0.002218 0.000348
4.59505 11.74760 7.50136 0.004048 -0.015859 0.012977
4.55719 5.80254 8.83199 -0.000681 -0.002928 -0.000435
4.60207 16.66126 8.05038 -0.052443 0.012174 -0.052908
2.74380 15.00425 5.63079 0.000170 0.041538 -0.013006
0.85465 14.93477 2.30184 -0.009857 -0.006479 0.000060
2.55821 4.50161 5.86642 0.001455 0.006077 0.000207
0.64054 4.47552 2.34101 0.002208 0.003713 0.001893
2.77337 14.91022 0.50267 -0.004480 -0.002856 0.009284
0.92775 15.13945 8.10317 -0.067443 -0.032547 0.029752
2.55700 4.47535 0.44491 0.002607 0.001607 -0.000663
0.64265 4.51381 7.74605 0.002277 0.003464 0.002079
6.49912 15.06589 5.65833 -0.044262 -0.054891 -0.021514
4.70435 14.93071 2.28912 0.000077 0.001052 0.002221
6.38875 4.50649 5.86924 0.002065 0.001603 -0.001081
4.47362 4.47629 2.34044 0.001651 0.000740 0.001873
6.60309 14.93087 0.48125 -0.001202 0.010291 0.005386
4.54972 15.03601 8.05775 -0.030825 -0.011512 0.022985
6.38957 4.47652 0.44448 0.001132 0.002832 -0.001416
4.47333 4.51145 7.74749 0.001937 0.000213 0.001408
0.09025 15.02256 1.64713 -0.003484 0.014816 0.001626
7.14946 4.42416 6.52147 0.002343 -0.000925 0.000589
1.39912 4.38843 1.68873 0.002304 -0.000547 -0.000339
2.00767 15.02808 1.14966 -0.001762 0.009207 0.004882
0.17590 15.75471 7.99495 -0.037029 -0.007931 0.022068
7.14763 4.39060 1.09775 0.001639 -0.000997 0.000270
1.40398 4.42776 7.09505 0.002028 -0.000667 0.000463
7.21658 15.73209 5.62931 0.011390 0.035226 -0.027257
3.92987 15.02646 1.64605 0.001401 0.005405 0.007585
3.31819 4.41846 6.51914 0.002573 0.001923 0.000684
5.23179 4.38988 1.68760 0.002068 -0.001104 -0.000260
5.83853 15.03492 1.13666 0.004448 -0.001287 -0.016777
3.31542 4.38904 1.09755 0.002562 -0.000625 0.001273
5.23448 4.42737 7.09599 0.002661 -0.001109 -0.000452
3.48283 18.33761 6.94347 -0.033270 -0.032234 0.018143
3.52615 17.29598 6.91560 0.050085 -0.064330 0.001157
6.14445 17.06489 7.81590 0.041795 -0.017318 -0.047078
2.87853 17.23090 4.24671 0.117454 0.013031 -0.086047
4.29643 17.23920 9.50620 -0.031502 -0.034953 0.084452
1.01126 16.94516 5.88502 -0.044005 -0.052228 -0.021558
3.35789 20.06456 7.10975 0.052038 0.055974 -0.064750
4.39064 19.79708 5.85874 0.021969 0.215345 -0.025950
-----------------------------------------------------------------------------------
total drift: -0.001903 -0.002358 -0.027535
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.3741659534 eV
energy without entropy= -444.3554880343 energy(sigma->0) = -444.36793998
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.724 0.924 0.061 1.708
3 0.724 0.925 0.057 1.706
4 0.723 0.931 0.062 1.716
5 0.704 0.925 0.163 1.793
6 0.709 0.930 0.151 1.790
7 0.726 0.939 0.059 1.723
8 0.706 0.915 0.148 1.769
9 0.725 0.940 0.059 1.725
10 0.706 0.917 0.148 1.771
11 0.628 0.956 0.485 2.070
12 0.725 0.926 0.057 1.708
13 0.723 0.930 0.062 1.715
14 0.725 0.925 0.057 1.707
15 0.724 0.921 0.060 1.705
16 0.709 0.929 0.151 1.789
17 0.705 0.925 0.163 1.792
18 0.725 0.920 0.056 1.701
19 0.706 0.917 0.148 1.772
20 0.726 0.918 0.055 1.699
21 0.706 0.915 0.148 1.770
22 0.724 0.925 0.057 1.706
23 0.723 0.925 0.061 1.709
24 0.724 0.925 0.057 1.706
25 0.723 0.930 0.062 1.715
26 0.705 0.920 0.165 1.790
27 0.709 0.928 0.152 1.790
28 0.725 0.942 0.060 1.727
29 0.706 0.915 0.148 1.769
30 0.725 0.938 0.059 1.723
31 0.706 0.917 0.148 1.771
32 0.725 0.926 0.057 1.708
33 0.723 0.930 0.062 1.715
34 0.725 0.926 0.057 1.708
35 0.723 0.924 0.060 1.708
36 0.710 0.933 0.153 1.795
37 0.704 0.921 0.167 1.792
38 0.724 0.923 0.056 1.703
39 0.706 0.917 0.148 1.772
40 0.724 0.921 0.056 1.702
41 0.706 0.916 0.148 1.770
42 0.628 0.958 0.488 2.074
43 1.236 2.975 0.005 4.216
44 1.247 2.934 0.009 4.190
45 1.247 2.932 0.009 4.188
46 1.247 2.931 0.009 4.187
47 1.247 2.935 0.009 4.192
48 1.245 2.940 0.010 4.195
49 1.247 2.931 0.009 4.187
50 1.247 2.932 0.009 4.188
51 1.244 2.942 0.010 4.196
52 1.247 2.935 0.009 4.191
53 1.247 2.932 0.009 4.188
54 1.247 2.931 0.009 4.187
55 1.247 2.933 0.009 4.190
56 1.235 2.978 0.005 4.218
57 1.247 2.931 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 0.137 0.006 0.000 0.143
63 0.148 0.006 0.000 0.154
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.146 0.006 0.000 0.153
67 0.136 0.006 0.000 0.143
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.136 0.006 0.000 0.142
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.144 0.004 0.000 0.149
74 0.960 2.266 0.008 3.234
75 1.472 3.754 0.005 5.231
76 1.474 3.751 0.006 5.231
77 1.474 3.751 0.006 5.231
78 1.471 3.756 0.005 5.232
79 1.503 3.556 0.004 5.063
80 1.505 3.547 0.003 5.055
--------------------------------------------------
tot 61.83 110.41 5.01 177.24
total amount of memory used by VASP MPI-rank0 810210. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9195. 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): 762.444
User time (sec): 760.564
System time (sec): 1.880
Elapsed time (sec): 762.543
Maximum memory used (kb): 1592128.
Average memory used (kb): N/A
Minor page faults: 174912
Major page faults: 0
Voluntary context switches: 8462