iterations/neb0_image08_iter47_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 18:44:42
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.849 0.308 0.063- 13 2.36 3 2.38 24 2.38 19 2.38
2 0.850 0.385 0.444- 12 2.35 25 2.35 4 2.35 18 2.37
3 0.099 0.307 0.193- 4 2.35 1 2.38 22 2.38 10 2.38
4 0.099 0.383 0.318- 9 2.34 2 2.35 3 2.35 23 2.36
5 0.858 0.542 0.439- 51 1.64 6 2.37 27 2.38 18 2.38
6 0.105 0.538 0.307- 44 1.68 9 2.36 26 2.37 5 2.37
7 0.850 0.459 0.066- 13 2.34 16 2.35 30 2.36 9 2.37
8 0.846 0.230 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.100 0.459 0.194- 4 2.34 6 2.36 28 2.36 7 2.37
10 0.095 0.229 0.314- 46 1.69 8 2.37 29 2.37 3 2.38
11 0.350 0.662 0.517- 76 1.64 43 1.70 80 1.71 78 1.72 74 1.75
12 0.850 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.850 0.384 0.939- 7 2.34 35 2.36 1 2.36 15 2.36
14 0.100 0.309 0.694- 15 2.37 12 2.37 32 2.37 21 2.39
15 0.100 0.388 0.813- 13 2.36 33 2.36 14 2.37 20 2.39
16 0.851 0.537 0.951- 55 1.67 7 2.35 17 2.38 37 2.38
17 0.102 0.543 0.822- 48 1.61 16 2.38 36 2.38 20 2.40
18 0.851 0.464 0.561- 2 2.37 20 2.38 5 2.38 40 2.38
19 0.846 0.229 0.943- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.100 0.467 0.691- 18 2.38 38 2.38 15 2.39 17 2.40
21 0.096 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.349 0.308 0.063- 33 2.36 24 2.38 3 2.38 39 2.38
23 0.349 0.386 0.444- 25 2.36 4 2.36 32 2.36 38 2.38
24 0.599 0.308 0.193- 25 2.36 22 2.38 1 2.38 31 2.38
25 0.600 0.384 0.318- 30 2.34 2 2.35 23 2.36 24 2.36
26 0.356 0.542 0.434- 43 1.62 27 2.35 6 2.37 38 2.38
27 0.608 0.540 0.309- 52 1.67 26 2.35 30 2.37 5 2.38
28 0.352 0.459 0.068- 33 2.34 36 2.34 9 2.36 30 2.37
29 0.345 0.230 0.442- 45 1.69 10 2.37 31 2.37 32 2.39
30 0.602 0.460 0.196- 25 2.34 7 2.36 28 2.37 27 2.37
31 0.596 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38
32 0.349 0.308 0.564- 23 2.36 14 2.37 34 2.37 29 2.39
33 0.350 0.384 0.940- 28 2.34 35 2.36 22 2.36 15 2.36
34 0.599 0.308 0.694- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.600 0.386 0.813- 13 2.36 33 2.36 34 2.36 40 2.38
36 0.352 0.537 0.953- 47 1.67 28 2.34 37 2.38 17 2.38
37 0.600 0.541 0.821- 56 1.63 36 2.38 40 2.38 16 2.38
38 0.351 0.465 0.561- 23 2.38 26 2.38 40 2.38 20 2.38
39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.601 0.465 0.691- 35 2.38 38 2.38 18 2.38 37 2.38
41 0.596 0.230 0.815- 58 1.69 39 2.36 19 2.36 34 2.39
42 0.591 0.662 0.747- 75 1.60 77 1.60 56 1.65 74 1.69
43 0.363 0.595 0.517- 26 1.62 11 1.70
44 0.112 0.589 0.209- 59 1.01 6 1.68
45 0.335 0.178 0.541- 68 1.00 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.364 0.589 0.047- 62 1.01 36 1.67
48 0.120 0.604 0.779- 63 0.99 17 1.61
49 0.335 0.178 0.041- 71 1.00 39 1.69
50 0.085 0.180 0.714- 65 1.01 21 1.69
51 0.869 0.592 0.536- 66 0.99 5 1.64
52 0.615 0.591 0.212- 67 1.01 27 1.67
53 0.834 0.178 0.541- 60 1.00 8 1.69
54 0.585 0.178 0.216- 69 1.00 31 1.69
55 0.861 0.590 0.044- 70 1.01 16 1.67
56 0.597 0.596 0.746- 37 1.63 42 1.65
57 0.835 0.178 0.041- 64 1.00 19 1.69
58 0.585 0.179 0.714- 72 1.01 41 1.69
59 0.012 0.594 0.150- 44 1.01
60 0.934 0.175 0.601- 53 1.00
61 0.183 0.174 0.156- 46 1.00
62 0.264 0.594 0.106- 47 1.01
63 0.091 0.624 0.705- 48 0.99
64 0.934 0.174 0.101- 57 1.00
65 0.184 0.176 0.654- 50 1.01
66 0.946 0.622 0.525- 51 0.99
67 0.514 0.595 0.153- 52 1.01
68 0.434 0.175 0.601- 45 1.00
69 0.684 0.174 0.156- 54 1.00
70 0.762 0.595 0.105- 55 1.01
71 0.433 0.174 0.101- 49 1.00
72 0.684 0.175 0.654- 58 1.01
73 0.437 0.753 0.658- 79 0.96
74 0.438 0.689 0.653- 42 1.69 11 1.75
75 0.786 0.679 0.719- 42 1.60
76 0.274 0.680 0.383- 11 1.64
77 0.551 0.679 0.886- 42 1.60
78 0.142 0.664 0.576- 11 1.72
79 0.436 0.791 0.659- 73 0.96
80 0.557 0.676 0.467- 11 1.71
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)
0.849339260 0.307678850 0.062804800
0.849961260 0.385164500 0.444428190
0.099254090 0.307453510 0.192702720
0.099386210 0.383448310 0.317808160
0.858498120 0.542071960 0.438532060
0.105252500 0.538240860 0.306897890
0.849558740 0.458672240 0.066135510
0.845582300 0.229755600 0.442178870
0.100162630 0.458779340 0.193565630
0.095384960 0.229021930 0.313745140
0.349960190 0.662345600 0.517357000
0.849725900 0.308008570 0.564985890
0.849712040 0.384255450 0.938909220
0.099607000 0.309173030 0.694260940
0.100342810 0.387721380 0.812805810
0.851139870 0.537243840 0.950809400
0.101791560 0.542992150 0.822307590
0.850870030 0.464097340 0.561182890
0.845591230 0.229032580 0.942604920
0.100494550 0.466559560 0.691498800
0.095751900 0.230137080 0.814948940
0.349229170 0.307729790 0.062827370
0.349456130 0.385857770 0.444275520
0.599287260 0.307828990 0.192606340
0.600035770 0.383737780 0.318389660
0.356342380 0.541981880 0.433733150
0.607796260 0.539870780 0.309119930
0.352285720 0.458608010 0.068040310
0.345391920 0.229625660 0.441984230
0.602347750 0.459796280 0.196374950
0.595551030 0.229411670 0.313869900
0.349031410 0.308172360 0.564495840
0.350412070 0.384472070 0.939608780
0.599205370 0.308466110 0.693573310
0.599802310 0.386475210 0.812532640
0.351604040 0.536842010 0.952676400
0.599814020 0.540649250 0.821288800
0.350751190 0.465357030 0.560832970
0.345780380 0.229021250 0.942721830
0.600575130 0.464753960 0.691443730
0.595595530 0.229750010 0.814684420
0.590534330 0.661512000 0.747382500
0.362956220 0.595358020 0.516670350
0.112342500 0.589405320 0.209086280
0.334657670 0.178177490 0.540601100
0.084312660 0.177305250 0.215937310
0.364130940 0.588967200 0.046810720
0.119929550 0.603695120 0.779074240
0.334509090 0.177524210 0.041082930
0.084640070 0.179546150 0.714014670
0.868586650 0.591658170 0.535678580
0.615311570 0.591062260 0.211618160
0.834396130 0.178384490 0.540937620
0.584708250 0.177770320 0.215861580
0.861106640 0.589737880 0.044386260
0.597442390 0.596286940 0.745645320
0.834585420 0.177524090 0.040917530
0.584521690 0.178920900 0.714431170
0.012095520 0.593906520 0.149555540
0.933527920 0.175152900 0.601169210
0.183271310 0.173754290 0.155808840
0.263638640 0.594038640 0.106201720
0.091171510 0.624322380 0.704709040
0.933530610 0.173902050 0.101046630
0.184154400 0.175765550 0.654256020
0.946075280 0.622384550 0.525208880
0.514237370 0.594924940 0.152509880
0.433716100 0.174697630 0.600776620
0.683649990 0.174173660 0.155733730
0.762166260 0.594543270 0.105173980
0.433478940 0.174020810 0.101221780
0.683814010 0.175407470 0.654401070
0.436589300 0.752563010 0.657722710
0.437926170 0.688574680 0.653480260
0.786088070 0.679437790 0.718551010
0.274495270 0.680451600 0.382701470
0.551248050 0.678970040 0.886409720
0.141629920 0.664179370 0.575849710
0.436095170 0.790555750 0.658621370
0.557109170 0.675610040 0.467455400
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)
0.84933926 0.30767885 0.06280480
0.84996126 0.38516450 0.44442819
0.09925409 0.30745351 0.19270272
0.09938621 0.38344831 0.31780816
0.85849812 0.54207196 0.43853206
0.10525250 0.53824086 0.30689789
0.84955874 0.45867224 0.06613551
0.84558230 0.22975560 0.44217887
0.10016263 0.45877934 0.19356563
0.09538496 0.22902193 0.31374514
0.34996019 0.66234560 0.51735700
0.84972590 0.30800857 0.56498589
0.84971204 0.38425545 0.93890922
0.09960700 0.30917303 0.69426094
0.10034281 0.38772138 0.81280581
0.85113987 0.53724384 0.95080940
0.10179156 0.54299215 0.82230759
0.85087003 0.46409734 0.56118289
0.84559123 0.22903258 0.94260492
0.10049455 0.46655956 0.69149880
0.09575190 0.23013708 0.81494894
0.34922917 0.30772979 0.06282737
0.34945613 0.38585777 0.44427552
0.59928726 0.30782899 0.19260634
0.60003577 0.38373778 0.31838966
0.35634238 0.54198188 0.43373315
0.60779626 0.53987078 0.30911993
0.35228572 0.45860801 0.06804031
0.34539192 0.22962566 0.44198423
0.60234775 0.45979628 0.19637495
0.59555103 0.22941167 0.31386990
0.34903141 0.30817236 0.56449584
0.35041207 0.38447207 0.93960878
0.59920537 0.30846611 0.69357331
0.59980231 0.38647521 0.81253264
0.35160404 0.53684201 0.95267640
0.59981402 0.54064925 0.82128880
0.35075119 0.46535703 0.56083297
0.34578038 0.22902125 0.94272183
0.60057513 0.46475396 0.69144373
0.59559553 0.22975001 0.81468442
0.59053433 0.66151200 0.74738250
0.36295622 0.59535802 0.51667035
0.11234250 0.58940532 0.20908628
0.33465767 0.17817749 0.54060110
0.08431266 0.17730525 0.21593731
0.36413094 0.58896720 0.04681072
0.11992955 0.60369512 0.77907424
0.33450909 0.17752421 0.04108293
0.08464007 0.17954615 0.71401467
0.86858665 0.59165817 0.53567858
0.61531157 0.59106226 0.21161816
0.83439613 0.17838449 0.54093762
0.58470825 0.17777032 0.21586158
0.86110664 0.58973788 0.04438626
0.59744239 0.59628694 0.74564532
0.83458542 0.17752409 0.04091753
0.58452169 0.17892090 0.71443117
0.01209552 0.59390652 0.14955554
0.93352792 0.17515290 0.60116921
0.18327131 0.17375429 0.15580884
0.26363864 0.59403864 0.10620172
0.09117151 0.62432238 0.70470904
0.93353061 0.17390205 0.10104663
0.18415440 0.17576555 0.65425602
0.94607528 0.62238455 0.52520888
0.51423737 0.59492494 0.15250988
0.43371610 0.17469763 0.60077662
0.68364999 0.17417366 0.15573373
0.76216626 0.59454327 0.10517398
0.43347894 0.17402081 0.10122178
0.68381401 0.17540747 0.65440107
0.43658930 0.75256301 0.65772271
0.43792617 0.68857468 0.65348026
0.78608807 0.67943779 0.71855101
0.27449527 0.68045160 0.38270147
0.55124805 0.67897004 0.88640972
0.14162992 0.66417937 0.57584971
0.43609517 0.79055575 0.65862137
0.55710917 0.67561004 0.46745540
position of ions in cartesian coordinates (Angst):
6.50857168 7.79233609 0.68063195
6.51333813 9.75475316 4.81638385
0.76059402 7.78662908 2.08836948
0.76160647 9.71128859 3.44416966
6.57875694 13.72862287 4.75248595
0.80656043 13.63159567 3.32593223
6.51025358 11.61642488 0.71672772
6.47978172 5.81883628 4.79200738
0.76755625 11.61913732 2.09772106
0.73094449 5.80025520 3.40013766
2.68177993 16.77469713 5.60673232
6.51153454 7.80068665 6.12289899
6.51142833 9.73173038 10.17520333
0.76329840 7.83017799 7.52388631
0.76893699 9.81950921 8.80858789
6.52236994 13.60634494 10.30416868
0.78003890 13.75192779 8.91156115
6.52030213 11.75382205 6.08168489
6.47985015 5.80052493 10.21525460
0.77009979 11.81618073 7.49395229
0.73375638 5.82849772 8.83181355
2.67617805 7.79362621 0.68087654
2.67791727 9.77231105 4.81472932
4.59239820 7.79613857 2.08732498
4.59813411 9.71861976 3.45047153
2.73068729 13.72634149 4.70047892
4.65760352 13.67287535 3.35001305
2.69960070 11.61479818 0.73737053
2.64677282 5.81554539 4.78989802
4.61585104 11.64489255 2.12816639
4.56376710 5.81012584 3.40148971
2.67466260 7.80483482 6.11758819
2.68524273 9.73721654 10.18278465
4.59177067 7.81227440 7.51643429
4.59634508 9.78794846 8.80562748
2.69437692 13.59616811 10.32440184
4.59643482 13.69259104 8.90052026
2.68784144 11.78572521 6.07789271
2.64974963 5.80023798 10.21652158
4.60226728 11.77045174 7.49335548
4.56410811 5.81869470 8.82894688
4.52532362 16.75358521 8.09957847
2.78136981 15.07815629 5.59929092
0.86089181 14.92739702 2.26592238
2.56451519 4.51255875 5.85863468
0.64609634 4.49046822 2.34016877
2.79037181 14.91630110 0.50729994
0.91903213 15.28930335 8.44303010
2.56337661 4.49601365 0.44522639
0.64860532 4.54722170 7.73796262
6.65606636 14.98445315 5.80528805
4.71519409 14.96936101 2.29336102
6.39406098 4.51780127 5.86228163
4.48067779 4.50224668 2.33934807
6.59874629 14.93581950 0.48102544
4.57826078 15.10168230 8.08075220
6.39551153 4.49601061 0.44343391
4.47924816 4.53138650 7.74247634
0.09268918 15.04139531 1.62077227
7.15371780 4.43595738 6.51502703
1.40442638 4.40053590 1.68854091
2.02028926 15.04474140 1.15093565
0.69865640 15.81171346 7.63711509
7.15373842 4.40427810 1.09506860
1.41119358 4.45147347 7.09034260
7.24986948 15.76263559 5.69182519
3.94065239 15.06718802 1.65278922
3.32360985 4.42442712 6.51077243
5.23887824 4.41115695 1.68772692
5.84055627 15.05752176 1.13979777
3.32179247 4.40728584 1.09696675
5.24013514 4.44240467 7.09191454
3.34562746 19.05956130 7.12791202
3.35587203 17.43898006 7.08193548
6.02387149 17.20757736 7.78712412
2.10348470 17.23325331 4.14743533
4.22426893 17.19573103 9.60625260
1.08532424 16.82113956 6.24063303
3.34184090 20.02177304 7.13765103
4.26918328 17.11063500 5.06593571
--------------------------------------------------------------------------------------------------------
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 810203. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9188. 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 2345
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 : 1704
total energy-change (2. order) : 0.2095639E+04 (-0.1161263E+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 = 23819.45844868
-Hartree energ DENC = -37993.13819611
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.18806823
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00345985
eigenvalues EBANDS = -540.96003925
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2095.63909429 eV
energy without entropy = 2095.63563444 energy(sigma->0) = 2095.63794101
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2168
total energy-change (2. order) :-0.2238752E+04 (-0.2148081E+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 = 23819.45844868
-Hartree energ DENC = -37993.13819611
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.18806823
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01272336
eigenvalues EBANDS = -2779.72084835
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.11245130 eV
energy without entropy = -143.12517466 energy(sigma->0) = -143.11669242
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.3230715E+03 (-0.3197629E+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 = 23819.45844868
-Hartree energ DENC = -37993.13819611
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.18806823
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02157678
eigenvalues EBANDS = -3102.75802218
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -466.18392527 eV
energy without entropy = -466.16234849 energy(sigma->0) = -466.17673301
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) :-0.1279156E+02 (-0.1274081E+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 = 23819.45844868
-Hartree energ DENC = -37993.13819611
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.18806823
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02379561
eigenvalues EBANDS = -3115.54736729
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -478.97548922 eV
energy without entropy = -478.95169360 energy(sigma->0) = -478.96755735
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2096
total energy-change (2. order) :-0.4461310E+00 (-0.4459283E+00)
number of electron 325.9999937 magnetization
augmentation part 12.2252239 magnetization
Broyden mixing:
rms(total) = 0.42766E+01 rms(broyden)= 0.42732E+01
rms(prec ) = 0.44636E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23819.45844868
-Hartree energ DENC = -37993.13819611
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.18806823
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02384983
eigenvalues EBANDS = -3115.99344406
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -479.42162020 eV
energy without entropy = -479.39777037 energy(sigma->0) = -479.41367026
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) : 0.3180507E+02 (-0.1442270E+02)
number of electron 325.9999952 magnetization
augmentation part 9.4464137 magnetization
Broyden mixing:
rms(total) = 0.27069E+01 rms(broyden)= 0.27049E+01
rms(prec ) = 0.27652E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9080
0.9080
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23819.45844868
-Hartree energ DENC = -38400.03324180
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.53526643
PAW double counting = 19902.91096156 -19233.98019098
entropy T*S EENTRO = 0.01613061
eigenvalues EBANDS = -2697.40580237
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.61655367 eV
energy without entropy = -447.63268428 energy(sigma->0) = -447.62193054
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) :-0.6116934E+00 (-0.5386926E+01)
number of electron 325.9999940 magnetization
augmentation part 9.1270704 magnetization
Broyden mixing:
rms(total) = 0.13584E+01 rms(broyden)= 0.13566E+01
rms(prec ) = 0.14270E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9982
1.1982 0.7982
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23819.45844868
-Hartree energ DENC = -38452.35641123
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.55780805
PAW double counting = 26870.18077549 -26201.27600642
entropy T*S EENTRO = -0.01394135
eigenvalues EBANDS = -2649.66079446
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -448.22824703 eV
energy without entropy = -448.21430567 energy(sigma->0) = -448.22359991
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2440
total energy-change (2. order) : 0.1294144E+01 (-0.8011648E+00)
number of electron 325.9999953 magnetization
augmentation part 9.0203540 magnetization
Broyden mixing:
rms(total) = 0.99413E+00 rms(broyden)= 0.99158E+00
rms(prec ) = 0.10724E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0209
1.2818 1.2818 0.4990
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23819.45844868
-Hartree energ DENC = -38459.79594582
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.16066404
PAW double counting = 30829.89470436 -30160.62852444
entropy T*S EENTRO = 0.00425329
eigenvalues EBANDS = -2643.90957698
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.93410266 eV
energy without entropy = -446.93835595 energy(sigma->0) = -446.93552042
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) : 0.5840518E+00 (-0.1239990E+01)
number of electron 325.9999942 magnetization
augmentation part 9.4300303 magnetization
Broyden mixing:
rms(total) = 0.55698E+00 rms(broyden)= 0.55260E+00
rms(prec ) = 0.64421E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1412
2.2230 0.9632 0.9632 0.4155
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23819.45844868
-Hartree energ DENC = -38475.55574671
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.42921933
PAW double counting = 32866.45434809 -32196.99033141
entropy T*S EENTRO = -0.01307670
eigenvalues EBANDS = -2629.01478631
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.35005081 eV
energy without entropy = -446.33697412 energy(sigma->0) = -446.34569191
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2224
total energy-change (2. order) : 0.2390191E+00 (-0.8965564E-01)
number of electron 325.9999956 magnetization
augmentation part 9.0956499 magnetization
Broyden mixing:
rms(total) = 0.61655E+00 rms(broyden)= 0.61231E+00
rms(prec ) = 0.69698E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0822
2.2762 1.0489 1.0489 0.6914 0.3456
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23819.45844868
-Hartree energ DENC = -38506.33149622
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.50782750
PAW double counting = 34981.80182105 -34312.56970829
entropy T*S EENTRO = 0.00838859
eigenvalues EBANDS = -2600.86818721
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.11103169 eV
energy without entropy = -446.11942029 energy(sigma->0) = -446.11382789
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) : 0.3566224E+00 (-0.3561962E+00)
number of electron 325.9999944 magnetization
augmentation part 9.2950432 magnetization
Broyden mixing:
rms(total) = 0.28297E+00 rms(broyden)= 0.27769E+00
rms(prec ) = 0.32414E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0636
2.3156 1.2973 0.9456 0.9456 0.5563 0.3211
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23819.45844868
-Hartree energ DENC = -38511.68777388
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.78711169
PAW double counting = 35001.91836283 -34332.58934757
entropy T*S EENTRO = -0.06146391
eigenvalues EBANDS = -2595.46162136
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.75440931 eV
energy without entropy = -445.69294541 energy(sigma->0) = -445.73392135
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.3267121E-02 (-0.9235495E-01)
number of electron 325.9999950 magnetization
augmentation part 9.1614467 magnetization
Broyden mixing:
rms(total) = 0.22395E+00 rms(broyden)= 0.22204E+00
rms(prec ) = 0.25112E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0586
2.2308 1.6237 0.9752 0.8595 0.8595 0.5498 0.3116
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23819.45844868
-Hartree energ DENC = -38510.33138983
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.95225838
PAW double counting = 34978.24528664 -34308.88180281
entropy T*S EENTRO = -0.04840512
eigenvalues EBANDS = -2597.03394659
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.75767644 eV
energy without entropy = -445.70927132 energy(sigma->0) = -445.74154140
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) :-0.9178740E-02 (-0.7040745E-01)
number of electron 325.9999945 magnetization
augmentation part 9.2965938 magnetization
Broyden mixing:
rms(total) = 0.24890E+00 rms(broyden)= 0.24700E+00
rms(prec ) = 0.28634E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1078
2.2788 2.2788 0.8793 0.8793 0.8884 0.8884 0.4684 0.3008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23819.45844868
-Hartree energ DENC = -38510.20915557
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.88456770
PAW double counting = 34820.49451665 -34151.05060102
entropy T*S EENTRO = -0.06611259
eigenvalues EBANDS = -2597.16039324
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.76685518 eV
energy without entropy = -445.70074259 energy(sigma->0) = -445.74481765
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) : 0.3122769E-01 (-0.2819335E-01)
number of electron 325.9999949 magnetization
augmentation part 9.2136371 magnetization
Broyden mixing:
rms(total) = 0.57852E-01 rms(broyden)= 0.54761E-01
rms(prec ) = 0.62112E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1685
2.7408 2.5228 0.9905 0.8374 0.8374 0.9209 0.9209 0.4474 0.2985
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23819.45844868
-Hartree energ DENC = -38510.13577290
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.98367692
PAW double counting = 34735.14224395 -34065.68519209
entropy T*S EENTRO = -0.07193339
eigenvalues EBANDS = -2597.30897287
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.73562749 eV
energy without entropy = -445.66369410 energy(sigma->0) = -445.71164969
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.6359978E-02 (-0.1669003E-02)
number of electron 325.9999949 magnetization
augmentation part 9.2229200 magnetization
Broyden mixing:
rms(total) = 0.43880E-01 rms(broyden)= 0.43783E-01
rms(prec ) = 0.50108E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1193
2.7700 2.4782 1.1418 0.8926 0.8926 0.8001 0.8001 0.6550 0.4628 0.2992
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23819.45844868
-Hartree energ DENC = -38509.81803373
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.01487008
PAW double counting = 34647.67358450 -33978.17889174
entropy T*S EENTRO = -0.07379540
eigenvalues EBANDS = -2597.70004407
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.74198747 eV
energy without entropy = -445.66819207 energy(sigma->0) = -445.71738900
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) : 0.1153821E-03 (-0.4904482E-03)
number of electron 325.9999948 magnetization
augmentation part 9.2312920 magnetization
Broyden mixing:
rms(total) = 0.21186E-01 rms(broyden)= 0.21146E-01
rms(prec ) = 0.24640E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1081
2.9094 2.4301 1.2499 0.9697 0.9697 0.8691 0.7520 0.7520 0.2990 0.4487
0.5390
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23819.45844868
-Hartree energ DENC = -38510.17685766
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.04130563
PAW double counting = 34646.76451340 -33977.27164023
entropy T*S EENTRO = -0.07508955
eigenvalues EBANDS = -2597.36442656
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.74187209 eV
energy without entropy = -445.66678253 energy(sigma->0) = -445.71684223
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) :-0.1470626E-02 (-0.1799946E-03)
number of electron 325.9999948 magnetization
augmentation part 9.2374062 magnetization
Broyden mixing:
rms(total) = 0.16054E-01 rms(broyden)= 0.15808E-01
rms(prec ) = 0.19483E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1452
2.9495 2.2355 2.0269 0.9189 0.9189 0.9156 0.9156 0.7399 0.7399 0.2990
0.4532 0.6296
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23819.45844868
-Hartree energ DENC = -38510.56971296
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.06843841
PAW double counting = 34648.44228581 -33978.95505289
entropy T*S EENTRO = -0.07712961
eigenvalues EBANDS = -2596.99249436
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.74334271 eV
energy without entropy = -445.66621310 energy(sigma->0) = -445.71763284
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.2453747E-02 (-0.6392492E-04)
number of electron 325.9999948 magnetization
augmentation part 9.2294410 magnetization
Broyden mixing:
rms(total) = 0.98134E-02 rms(broyden)= 0.96973E-02
rms(prec ) = 0.11936E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2038
3.1948 2.5081 2.3106 0.9402 0.9402 1.0940 0.9912 0.7649 0.7649 0.2990
0.4520 0.7579 0.6316
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23819.45844868
-Hartree energ DENC = -38510.64847974
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.09019433
PAW double counting = 34657.52016506 -33988.04241800
entropy T*S EENTRO = -0.07585570
eigenvalues EBANDS = -2596.92972529
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.74579646 eV
energy without entropy = -445.66994076 energy(sigma->0) = -445.72051123
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) :-0.2381388E-02 (-0.7882086E-04)
number of electron 325.9999948 magnetization
augmentation part 9.2381007 magnetization
Broyden mixing:
rms(total) = 0.20193E-01 rms(broyden)= 0.20085E-01
rms(prec ) = 0.23521E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1863
3.1586 2.4900 2.4900 0.9819 0.9819 1.0455 1.0455 0.7594 0.7594 0.8817
0.2990 0.4518 0.6317 0.6317
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23819.45844868
-Hartree energ DENC = -38510.32647241
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.08039063
PAW double counting = 34645.25105561 -33975.77221217
entropy T*S EENTRO = -0.07740351
eigenvalues EBANDS = -2597.24385888
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.74817785 eV
energy without entropy = -445.67077434 energy(sigma->0) = -445.72237668
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.7657937E-03 (-0.3376259E-04)
number of electron 325.9999948 magnetization
augmentation part 9.2326500 magnetization
Broyden mixing:
rms(total) = 0.26827E-02 rms(broyden)= 0.23138E-02
rms(prec ) = 0.33586E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2088
3.5281 2.4597 2.4597 1.2691 1.2691 0.9409 0.9409 0.7683 0.7683 0.9277
0.2990 0.8337 0.4512 0.6082 0.6082
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23819.45844868
-Hartree energ DENC = -38510.23057853
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.08309821
PAW double counting = 34649.19105324 -33979.71404110
entropy T*S EENTRO = -0.07629600
eigenvalues EBANDS = -2597.34250234
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.74894364 eV
energy without entropy = -445.67264764 energy(sigma->0) = -445.72351164
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) :-0.1606988E-02 (-0.3258806E-04)
number of electron 325.9999948 magnetization
augmentation part 9.2307182 magnetization
Broyden mixing:
rms(total) = 0.96957E-02 rms(broyden)= 0.96457E-02
rms(prec ) = 0.11081E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3321
4.6644 2.8789 2.2379 2.2379 1.1003 1.1003 0.9797 0.9797 0.7628 0.7628
0.2990 0.8226 0.8226 0.4515 0.6068 0.6068
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23819.45844868
-Hartree energ DENC = -38509.92910262
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.07854637
PAW double counting = 34648.24397418 -33978.76430620
entropy T*S EENTRO = -0.07565941
eigenvalues EBANDS = -2597.64432584
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.75055063 eV
energy without entropy = -445.67489122 energy(sigma->0) = -445.72533082
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1760
total energy-change (2. order) :-0.6956718E-03 (-0.2032809E-04)
number of electron 325.9999948 magnetization
augmentation part 9.2349399 magnetization
Broyden mixing:
rms(total) = 0.45655E-02 rms(broyden)= 0.44660E-02
rms(prec ) = 0.52050E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4011
6.0050 2.9735 2.4360 1.8822 1.2599 1.2599 0.9280 0.9280 0.9715 0.9715
0.7450 0.7450 0.2990 0.4516 0.7109 0.6258 0.6258
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23819.45844868
-Hartree energ DENC = -38509.80033341
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.07525453
PAW double counting = 34649.04180332 -33979.56094695
entropy T*S EENTRO = -0.07653100
eigenvalues EBANDS = -2597.77081569
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.75124630 eV
energy without entropy = -445.67471530 energy(sigma->0) = -445.72573597
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) :-0.2207402E-03 (-0.4818105E-05)
number of electron 325.9999948 magnetization
augmentation part 9.2338344 magnetization
Broyden mixing:
rms(total) = 0.18554E-02 rms(broyden)= 0.18540E-02
rms(prec ) = 0.20946E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4569
6.8681 3.1773 2.4431 2.0016 1.3785 1.1646 1.1646 0.9445 0.9445 0.7496
0.7496 0.9106 0.8703 0.8703 0.2990 0.4516 0.6182 0.6182
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23819.45844868
-Hartree energ DENC = -38509.80661420
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.07914372
PAW double counting = 34651.27679466 -33981.79702642
entropy T*S EENTRO = -0.07637254
eigenvalues EBANDS = -2597.76771515
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.75146704 eV
energy without entropy = -445.67509450 energy(sigma->0) = -445.72600953
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1160
total energy-change (2. order) :-0.1161231E-03 (-0.1563107E-05)
number of electron 325.9999948 magnetization
augmentation part 9.2335082 magnetization
Broyden mixing:
rms(total) = 0.12614E-02 rms(broyden)= 0.12602E-02
rms(prec ) = 0.14353E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4319
6.9001 3.0705 2.3401 2.3401 1.2706 1.2706 1.2295 0.9133 0.9133 0.9688
0.9688 0.2990 0.7452 0.7452 0.7735 0.7735 0.4516 0.6165 0.6165
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23819.45844868
-Hartree energ DENC = -38509.75936408
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.07751383
PAW double counting = 34651.80216518 -33982.32252386
entropy T*S EENTRO = -0.07634994
eigenvalues EBANDS = -2597.81334719
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.75158316 eV
energy without entropy = -445.67523322 energy(sigma->0) = -445.72613318
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 968
total energy-change (2. order) :-0.3797796E-04 (-0.8128999E-06)
number of electron 325.9999948 magnetization
augmentation part 9.2329298 magnetization
Broyden mixing:
rms(total) = 0.12528E-02 rms(broyden)= 0.12364E-02
rms(prec ) = 0.14301E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4574
7.1988 3.0719 2.4085 2.4085 1.5340 1.0570 1.0570 1.2406 1.2406 0.9376
0.9376 0.2990 0.7517 0.7517 0.8682 0.8682 0.8242 0.4516 0.6211 0.6211
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23819.45844868
-Hartree energ DENC = -38509.72453611
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.07668421
PAW double counting = 34650.68610554 -33981.20615006
entropy T*S EENTRO = -0.07620279
eigenvalues EBANDS = -2597.84784482
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.75162114 eV
energy without entropy = -445.67541835 energy(sigma->0) = -445.72622021
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1040
total energy-change (2. order) :-0.4872788E-04 (-0.3236234E-06)
number of electron 325.9999948 magnetization
augmentation part 9.2330046 magnetization
Broyden mixing:
rms(total) = 0.10348E-02 rms(broyden)= 0.10346E-02
rms(prec ) = 0.11888E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5002
7.4793 3.3250 2.5384 2.5384 1.6823 1.6823 1.1639 1.1639 1.0823 1.0823
0.9339 0.9339 0.2990 0.7493 0.7493 0.4516 0.8092 0.8092 0.7882 0.6209
0.6209
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23819.45844868
-Hartree energ DENC = -38509.70073687
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.07648742
PAW double counting = 34650.49887728 -33981.01859892
entropy T*S EENTRO = -0.07620866
eigenvalues EBANDS = -2597.87181299
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.75166987 eV
energy without entropy = -445.67546120 energy(sigma->0) = -445.72626698
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1080
total energy-change (2. order) :-0.3637870E-04 (-0.4594633E-06)
number of electron 325.9999948 magnetization
augmentation part 9.2333154 magnetization
Broyden mixing:
rms(total) = 0.25448E-03 rms(broyden)= 0.23969E-03
rms(prec ) = 0.25961E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4935
7.5823 3.3192 2.6363 2.4571 1.7452 1.7452 1.1536 1.1536 1.2551 0.9474
0.9474 0.2990 0.7498 0.7498 0.8662 0.8662 0.9328 0.9328 0.8238 0.4516
0.6208 0.6208
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23819.45844868
-Hartree energ DENC = -38509.68183481
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.07645994
PAW double counting = 34650.74757416 -33981.26700836
entropy T*S EENTRO = -0.07627501
eigenvalues EBANDS = -2597.89094504
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.75170625 eV
energy without entropy = -445.67543124 energy(sigma->0) = -445.72628124
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.7616040E-05 (-0.8489382E-07)
number of electron 325.9999948 magnetization
augmentation part 9.2333154 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23819.45844868
-Hartree energ DENC = -38509.67446461
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.07639610
PAW double counting = 34650.63745197 -33981.15708844
entropy T*S EENTRO = -0.07629091
eigenvalues EBANDS = -2597.89804086
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.75171386 eV
energy without entropy = -445.67542295 energy(sigma->0) = -445.72628356
--------------------------------------------------------------------------------------------------------
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)
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6 -90.0473 7 -89.7609 8 -90.2418 9 -89.7647 10 -90.2342
11 -89.9333 12 -89.8628 13 -89.8999 14 -89.8867 15 -89.9809
16 -90.1181 17 -90.1197 18 -89.8839 19 -90.2297 20 -89.9432
21 -90.2448 22 -89.8953 23 -89.9283 24 -89.8986 25 -89.8796
26 -89.9862 27 -90.0587 28 -89.7495 29 -90.2488 30 -89.7725
31 -90.2352 32 -89.8719 33 -89.9007 34 -89.8735 35 -89.9494
36 -90.0892 37 -90.2112 38 -89.9008 39 -90.2284 40 -89.9293
41 -90.2397 42 -90.1328 43 -76.0708 44 -76.7768 45 -77.0203
46 -77.0169 47 -76.7494 48 -76.4196 49 -77.0181 50 -77.0257
51 -76.4429 52 -76.7853 53 -77.0092 54 -77.0159 55 -76.8046
56 -76.5485 57 -77.0199 58 -77.0139 59 -39.9800 60 -40.3257
61 -40.3551 62 -39.9069 63 -39.8964 64 -40.3546 65 -40.3318
66 -40.0776 67 -39.9593 68 -40.3372 69 -40.3535 70 -39.9553
71 -40.3546 72 -40.3244 73 -37.7792 74 -68.1909 75 -80.3435
76 -79.3962 77 -80.3097 78 -79.9028 79 -77.8696 80 -79.3644
E-fermi : -0.9299 XC(G=0): -5.5308 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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178 1.3205 -0.00000
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200 3.0504 -0.00000
201 3.1272 -0.00000
202 3.1404 -0.00000
203 3.1473 -0.00000
204 3.1735 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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2 -24.2483 2.00000
3 -24.1585 2.00000
4 -23.5050 2.00000
5 -22.9744 2.00000
6 -22.2178 2.00000
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17 -20.7136 2.00000
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20 -20.5782 2.00000
21 -20.5533 2.00000
22 -20.0308 2.00000
23 -14.9579 2.00000
24 -11.8772 2.00000
25 -11.8656 2.00000
26 -11.2385 2.00000
27 -11.2271 2.00000
28 -10.9938 2.00000
29 -10.9866 2.00000
30 -10.8699 2.00000
31 -10.8554 2.00000
32 -10.7151 2.00000
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k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
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k-point 4 : 0.5000 0.0000 0.5000
band No. band energies occupation
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 29968.82244-35746.18094 29596.75106 103.05211 36.91264 66.17372
Hartree 34367.22289-29376.18880 33518.53895 36.32494 48.51231 54.71783
E(xc) -1328.30801 -1329.81034 -1327.58914 0.31295 -0.14476 -0.06961
Local -68593.97986 60856.49560-67337.50374 -137.00005 -93.38056 -125.66575
n-local 890.98421 906.17623 907.70027 -0.82014 0.25178 3.07680
augment -22.52145 -20.45430 -23.99661 -0.41534 0.33751 0.74058
Kinetic 4566.91919 4546.72130 4503.92723 -2.48029 6.97900 -0.34057
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.3039296 -18.6846001 -17.6153318 -1.0258220 -0.5320776 -1.3669891
in kB -4.8020637 -14.2331286 -13.4186057 -0.7814273 -0.4053139 -1.0413138
external PRESSURE = -10.8179327 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
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0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
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length of vectors
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-.413E+02 0.110E+03 0.305E+02 0.465E+02 -.111E+03 -.351E+02 -.528E+01 0.855E+00 0.466E+01 -.598E-04 0.325E-03 0.535E-04
0.401E+01 -.523E+02 -.650E+01 -.406E+01 0.443E+02 0.647E+01 -.140E-01 0.742E+01 0.626E-01 -.637E-04 0.102E-02 0.632E-04
0.485E+02 -.575E+03 -.872E+02 -.552E+02 0.588E+03 0.879E+02 0.659E+01 -.132E+02 -.859E+00 -.479E-03 -.520E-03 -.359E-03
-.216E+03 -.808E+03 -.542E+02 0.260E+03 0.823E+03 0.447E+02 -.439E+02 -.149E+02 0.941E+01 0.370E-02 -.290E-02 0.166E-02
0.119E+03 -.829E+03 0.346E+03 -.133E+03 0.842E+03 -.384E+03 0.146E+02 -.133E+02 0.389E+02 -.181E-02 -.277E-02 -.248E-02
0.368E+02 -.801E+03 -.324E+03 -.462E+02 0.816E+03 0.368E+03 0.940E+01 -.148E+02 -.441E+02 0.151E-02 -.311E-02 0.416E-02
0.203E+03 -.738E+03 -.268E+02 -.230E+03 0.746E+03 0.365E+02 0.274E+02 -.821E+01 -.973E+01 -.434E-02 -.406E-02 -.197E-02
0.141E+02 -.830E+03 -.269E+02 -.143E+02 0.879E+03 0.274E+02 0.255E+00 -.479E+02 -.485E+00 -.194E-03 0.420E-02 0.260E-03
-.247E+03 -.761E+03 0.239E+03 0.279E+03 0.770E+03 -.251E+03 -.319E+02 -.901E+01 0.119E+02 0.252E-02 -.363E-02 -.663E-02
-----------------------------------------------------------------------------------------------
-.642E+02 0.671E+02 0.361E+02 -.568E-13 0.682E-12 -.853E-13 0.643E+02 -.670E+02 -.360E+02 0.438E-03 -.630E-01 -.630E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50857 7.79234 0.68063 0.005706 -0.001400 -0.007543
6.51334 9.75475 4.81638 -0.006644 0.003398 0.006741
0.76059 7.78663 2.08837 0.010479 -0.002670 0.010601
0.76161 9.71129 3.44417 0.017735 0.007271 0.016582
6.57876 13.72862 4.75249 0.049792 -0.064403 -0.020199
0.80656 13.63160 3.32593 -0.049811 -0.016325 -0.073965
6.51025 11.61642 0.71673 0.018836 0.007020 -0.007895
6.47978 5.81884 4.79201 0.000920 0.005426 0.008682
0.76756 11.61914 2.09772 -0.002002 0.017737 0.032267
0.73094 5.80026 3.40014 0.004703 -0.000499 -0.002655
2.68178 16.77470 5.60673 0.327704 -0.116683 -0.266776
6.51153 7.80069 6.12290 0.001364 -0.002983 -0.005368
6.51143 9.73173 10.17520 0.015825 0.004685 -0.008012
0.76330 7.83018 7.52389 0.010162 0.013873 0.009108
0.76894 9.81951 8.80859 0.003249 0.012299 -0.032233
6.52237 13.60634 10.30417 0.002250 0.018134 0.036947
0.78004 13.75193 8.91156 -0.001507 -0.222382 0.078331
6.52030 11.75382 6.08168 -0.000653 0.022813 -0.009222
6.47985 5.80052 10.21525 0.003914 0.002211 0.005478
0.77010 11.81618 7.49395 0.012261 0.025439 0.005966
0.73376 5.82850 8.83181 0.005415 0.015310 -0.013601
2.67618 7.79363 0.68088 -0.000422 -0.011701 -0.011645
2.67792 9.77231 4.81473 0.005380 -0.001310 0.025365
4.59240 7.79614 2.08732 -0.004906 0.003674 0.016797
4.59813 9.71862 3.45047 -0.012119 0.018177 0.008392
2.73069 13.72634 4.70048 -0.005797 0.257275 0.202637
4.65760 13.67288 3.35001 0.098252 -0.024047 -0.041906
2.69960 11.61480 0.73737 0.004752 -0.011362 -0.010238
2.64677 5.81555 4.78990 0.001977 0.026241 0.011362
4.61585 11.64489 2.12817 0.033340 0.002648 -0.017648
4.56377 5.81013 3.40149 -0.000128 -0.003913 -0.000745
2.67466 7.80483 6.11759 0.001317 0.022857 -0.024204
2.68524 9.73722 10.18278 -0.010533 -0.020513 -0.000060
4.59177 7.81227 7.51643 -0.006502 0.001576 0.002952
4.59635 9.78795 8.80563 -0.000873 0.017935 -0.021429
2.69438 13.59617 10.32440 0.017165 -0.025592 0.043977
4.59643 13.69259 8.90052 -0.008228 0.045756 -0.029861
2.68784 11.78573 6.07789 -0.010177 -0.099230 0.025489
2.64975 5.80024 10.21652 0.000818 0.005707 0.007676
4.60227 11.77045 7.49336 -0.005263 0.006252 0.006357
4.56411 5.81869 8.82895 -0.000084 0.001997 -0.009263
4.52532 16.75359 8.09958 -0.067217 0.143464 0.043488
2.78137 15.07816 5.59929 -0.171192 -0.035981 0.009995
0.86089 14.92740 2.26592 0.007271 0.020470 -0.013592
2.56452 4.51256 5.85863 -0.004465 0.017946 -0.004732
0.64610 4.49047 2.34017 -0.004430 -0.000622 0.005076
2.79037 14.91630 0.50730 0.005054 0.000535 0.009353
0.91903 15.28930 8.44303 0.018729 0.182763 -0.122011
2.56338 4.49601 0.44523 -0.005335 -0.004609 -0.003285
0.64861 4.54722 7.73796 -0.004211 0.002511 0.006514
6.65607 14.98445 5.80529 0.076959 0.030273 0.073873
4.71519 14.96936 2.29336 0.039133 -0.005026 -0.035096
6.39406 4.51780 5.86228 -0.005033 -0.004009 -0.005820
4.48068 4.50225 2.33935 -0.005681 -0.006628 0.002670
6.59875 14.93582 0.48103 0.009066 -0.000224 -0.008649
4.57826 15.10168 8.08075 -0.087229 -0.052972 0.019620
6.39551 4.49601 0.44343 -0.005948 -0.006279 -0.003544
4.47925 4.53139 7.74248 -0.002967 -0.004602 0.005254
0.09269 15.04140 1.62077 -0.012164 -0.013795 -0.000013
7.15372 4.43596 6.51503 0.006051 -0.003061 0.002772
1.40443 4.40054 1.68854 0.006760 -0.001838 -0.004032
2.02029 15.04474 1.15094 -0.019334 0.017478 0.020445
0.69866 15.81171 7.63712 0.137473 0.027137 -0.060215
7.15374 4.40428 1.09507 0.007088 -0.002942 0.003379
1.41119 4.45147 7.09034 0.005873 0.002110 -0.003035
7.24987 15.76264 5.69183 -0.065794 0.042151 -0.053443
3.94065 15.06719 1.65279 -0.015058 0.030211 -0.016982
3.32361 4.42443 6.51077 0.007261 0.005532 0.001747
5.23888 4.41116 1.68773 0.006815 -0.004033 -0.005898
5.84056 15.05752 1.13980 -0.029539 0.012481 0.023597
3.32179 4.40729 1.09697 0.007624 -0.003175 0.004587
5.24014 4.44240 7.09191 0.008552 -0.003813 -0.004087
3.34563 19.05956 7.12791 -0.061156 -0.546849 0.034784
3.35587 17.43898 7.08194 -0.074871 -0.165847 -0.096345
6.02387 17.20758 7.78712 -0.050918 0.080269 -0.049277
2.10348 17.23325 4.14744 -0.044297 0.022070 0.320290
4.22427 17.19573 9.60625 0.010368 -0.081688 0.043086
1.08532 16.82114 6.24063 -0.147364 -0.167775 0.045819
3.34184 20.02177 7.13765 0.006201 0.795281 0.015306
4.26918 17.11063 5.06594 -0.009743 -0.257610 -0.148840
-----------------------------------------------------------------------------------
total drift: 0.038883 -0.016360 0.092407
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.7517138638 eV
energy without entropy= -445.6754229509 energy(sigma->0) = -445.72628356
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 11.4 %
volume of typ 2: 1.2 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.724 0.925 0.057 1.706
2 0.723 0.929 0.061 1.714
3 0.724 0.926 0.057 1.707
4 0.723 0.934 0.062 1.720
5 0.706 0.919 0.170 1.794
6 0.713 0.919 0.154 1.786
7 0.727 0.940 0.059 1.726
8 0.707 0.914 0.148 1.769
9 0.727 0.937 0.059 1.723
10 0.706 0.916 0.149 1.771
11 0.591 0.883 0.456 1.931
12 0.725 0.927 0.057 1.709
13 0.723 0.932 0.062 1.717
14 0.726 0.921 0.056 1.703
15 0.724 0.917 0.059 1.700
16 0.717 0.912 0.153 1.782
17 0.707 0.914 0.184 1.805
18 0.727 0.919 0.055 1.701
19 0.706 0.917 0.149 1.773
20 0.726 0.910 0.054 1.690
21 0.706 0.914 0.149 1.769
22 0.724 0.925 0.057 1.706
23 0.723 0.923 0.060 1.707
24 0.724 0.925 0.057 1.706
25 0.723 0.933 0.062 1.719
26 0.704 0.924 0.182 1.810
27 0.714 0.916 0.154 1.783
28 0.727 0.941 0.059 1.727
29 0.706 0.913 0.148 1.768
30 0.727 0.935 0.059 1.721
31 0.706 0.916 0.149 1.771
32 0.725 0.924 0.057 1.706
33 0.723 0.932 0.062 1.717
34 0.725 0.925 0.057 1.707
35 0.723 0.924 0.060 1.707
36 0.716 0.915 0.154 1.785
37 0.706 0.910 0.174 1.790
38 0.727 0.916 0.055 1.697
39 0.706 0.917 0.149 1.772
40 0.725 0.916 0.055 1.697
41 0.706 0.915 0.149 1.770
42 0.629 0.951 0.481 2.062
43 1.239 2.957 0.005 4.201
44 1.247 2.938 0.009 4.195
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.247 2.937 0.009 4.194
48 1.240 2.960 0.009 4.209
49 1.247 2.932 0.009 4.188
50 1.246 2.933 0.009 4.189
51 1.244 2.945 0.010 4.198
52 1.247 2.937 0.009 4.194
53 1.247 2.932 0.009 4.188
54 1.247 2.932 0.009 4.188
55 1.247 2.937 0.009 4.193
56 1.237 2.969 0.005 4.212
57 1.247 2.932 0.009 4.188
58 1.247 2.933 0.009 4.189
59 0.137 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.136 0.006 0.000 0.142
63 0.140 0.006 0.000 0.146
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.142 0.006 0.000 0.149
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 0.136 0.008 0.001 0.144
74 1.017 2.050 0.006 3.074
75 1.474 3.749 0.006 5.229
76 1.473 3.747 0.005 5.225
77 1.474 3.749 0.006 5.228
78 1.471 3.746 0.003 5.220
79 1.471 3.752 0.007 5.229
80 1.480 3.711 0.004 5.195
--------------------------------------------------
tot 61.81 110.35 5.03 177.19
total amount of memory used by VASP MPI-rank0 810203. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9188. 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): 764.083
User time (sec): 762.471
System time (sec): 1.612
Elapsed time (sec): 764.224
Maximum memory used (kb): 1590352.
Average memory used (kb): N/A
Minor page faults: 170878
Major page faults: 0
Voluntary context switches: 8091