iterations/neb0_image06_iter71_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 2024.09.20 00:04:37
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 0.064- 13 2.37 3 2.37 24 2.37 19 2.39
2 0.850 0.385 0.444- 25 2.34 4 2.35 12 2.35 18 2.37
3 0.099 0.308 0.193- 4 2.36 22 2.37 1 2.37 10 2.38
4 0.099 0.384 0.319- 9 2.34 2 2.35 23 2.35 3 2.36
5 0.857 0.540 0.437- 51 1.68 6 2.35 27 2.35 18 2.37
6 0.102 0.537 0.307- 44 1.69 26 2.34 5 2.35 9 2.35
7 0.851 0.459 0.064- 13 2.34 30 2.35 9 2.35 16 2.37
8 0.845 0.230 0.442- 53 1.69 10 2.36 31 2.36 12 2.39
9 0.099 0.458 0.192- 4 2.34 28 2.35 7 2.35 6 2.35
10 0.095 0.229 0.314- 46 1.69 29 2.36 8 2.36 3 2.38
11 0.319 0.656 0.522- 76 1.58 43 1.59 78 1.60 74 1.76
12 0.850 0.308 0.566- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.850 0.384 0.938- 7 2.34 15 2.35 35 2.35 1 2.37
14 0.100 0.309 0.694- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.100 0.387 0.813- 13 2.35 33 2.35 14 2.36 20 2.38
16 0.852 0.538 0.948- 55 1.69 37 2.35 17 2.35 7 2.37
17 0.108 0.541 0.828- 48 1.66 36 2.34 16 2.35 20 2.40
18 0.851 0.463 0.564- 40 2.37 20 2.37 2 2.37 5 2.37
19 0.846 0.229 0.942- 57 1.69 21 2.36 41 2.36 1 2.39
20 0.100 0.466 0.693- 18 2.37 38 2.37 15 2.38 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 0.064- 33 2.36 3 2.37 24 2.37 39 2.38
23 0.350 0.385 0.444- 4 2.35 25 2.35 32 2.36 38 2.38
24 0.599 0.308 0.193- 25 2.36 22 2.37 1 2.37 31 2.39
25 0.600 0.384 0.319- 30 2.34 2 2.34 23 2.35 24 2.36
26 0.354 0.538 0.430- 43 1.68 6 2.34 27 2.35 38 2.38
27 0.608 0.538 0.309- 52 1.69 26 2.35 5 2.35 30 2.37
28 0.352 0.458 0.069- 33 2.34 36 2.34 30 2.35 9 2.35
29 0.345 0.230 0.442- 45 1.69 10 2.36 31 2.36 32 2.39
30 0.604 0.459 0.193- 25 2.34 28 2.35 7 2.35 27 2.37
31 0.595 0.229 0.314- 54 1.69 29 2.36 8 2.36 24 2.39
32 0.349 0.308 0.565- 23 2.36 14 2.37 34 2.37 29 2.39
33 0.349 0.384 0.939- 28 2.34 35 2.35 15 2.35 22 2.36
34 0.599 0.308 0.693- 35 2.36 32 2.37 12 2.37 41 2.39
35 0.600 0.386 0.813- 13 2.35 33 2.35 34 2.36 40 2.38
36 0.355 0.536 0.954- 47 1.69 17 2.34 28 2.34 37 2.34
37 0.600 0.539 0.825- 56 1.69 36 2.34 16 2.35 40 2.38
38 0.349 0.464 0.565- 40 2.36 20 2.37 23 2.38 26 2.38
39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.600 0.464 0.691- 38 2.36 18 2.37 35 2.38 37 2.38
41 0.595 0.230 0.815- 58 1.69 39 2.36 19 2.36 34 2.39
42 0.600 0.659 0.739- 77 1.59 75 1.59 56 1.59 74 1.77
43 0.347 0.594 0.514- 11 1.59 26 1.68
44 0.110 0.590 0.212- 59 1.01 6 1.69
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 0.366 0.589 0.048- 62 1.01 36 1.69
48 0.140 0.600 0.763- 63 0.97 17 1.66
49 0.335 0.177 0.041- 71 1.00 39 1.69
50 0.085 0.179 0.714- 65 1.00 21 1.69
51 0.858 0.591 0.534- 66 0.98 5 1.68
52 0.614 0.591 0.214- 67 1.01 27 1.69
53 0.835 0.178 0.541- 60 1.00 8 1.69
54 0.585 0.178 0.216- 69 1.00 31 1.69
55 0.860 0.591 0.044- 70 1.01 16 1.69
56 0.592 0.596 0.743- 42 1.59 37 1.69
57 0.835 0.177 0.041- 64 1.00 19 1.69
58 0.585 0.179 0.715- 72 1.01 41 1.69
59 0.011 0.593 0.151- 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 0.043 0.619 0.725- 48 0.97
64 0.933 0.174 0.101- 57 1.00
65 0.184 0.176 0.654- 50 1.00
66 0.931 0.622 0.514- 51 0.98
67 0.514 0.594 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 0.761 0.594 0.105- 55 1.01
71 0.433 0.174 0.101- 49 1.00
72 0.684 0.175 0.654- 58 1.01
73 0.429 0.756 0.657- 79 0.95
74 0.481 0.686 0.614- 80 1.47 11 1.76 42 1.77
75 0.795 0.679 0.718- 42 1.59
76 0.323 0.682 0.389- 11 1.58
77 0.527 0.684 0.862- 42 1.59
78 0.129 0.669 0.575- 11 1.60
79 0.426 0.793 0.669- 73 0.95
80 0.613 0.697 0.519- 74 1.47
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)
0.849312850 0.307842970 0.063531620
0.849692700 0.385101550 0.444312550
0.099328220 0.307598440 0.192596810
0.099082530 0.383615810 0.318797000
0.856555530 0.539716430 0.436887250
0.102459390 0.537034890 0.307273690
0.851074780 0.459265600 0.063876550
0.845464550 0.229819030 0.442023490
0.099173550 0.458449050 0.191601470
0.095314450 0.229188800 0.314172100
0.319378400 0.655936930 0.521795350
0.849697390 0.307984150 0.565507450
0.850272080 0.384212360 0.937828770
0.099724980 0.309196870 0.693548260
0.100046970 0.387408160 0.812647640
0.852257710 0.538390340 0.947748770
0.107564480 0.541478130 0.828124440
0.850959880 0.463422820 0.564221720
0.845553210 0.229161540 0.942433260
0.099692270 0.466215070 0.693316100
0.095754200 0.230303050 0.815023560
0.349260010 0.307609420 0.063543230
0.349505360 0.385390940 0.443502750
0.599203970 0.307979590 0.192764520
0.600298050 0.384102260 0.318948170
0.353713570 0.538032040 0.430289120
0.607956360 0.538255390 0.309299550
0.352315220 0.457856550 0.069332310
0.345260060 0.229917130 0.441828100
0.604060440 0.459118080 0.192618220
0.595389930 0.229430160 0.314221580
0.348924030 0.308170070 0.564830930
0.349490250 0.384094750 0.938726160
0.598933740 0.308407200 0.692796310
0.599554650 0.386150500 0.813367880
0.354976710 0.536074180 0.953678610
0.600212220 0.539144710 0.824563200
0.349029330 0.463545240 0.564704260
0.345578270 0.229046120 0.942571190
0.600156020 0.464250310 0.691427350
0.595408530 0.229793170 0.814932810
0.599991230 0.658757250 0.738625460
0.346970460 0.593721280 0.514442300
0.110119520 0.590022980 0.212312120
0.334743700 0.178446740 0.540757060
0.084478350 0.177368080 0.216191810
0.365659380 0.589153600 0.048013040
0.140056640 0.600006260 0.762535480
0.334579450 0.177386270 0.040939670
0.084810750 0.179425340 0.714440690
0.858461480 0.591395370 0.533561910
0.613776210 0.590978060 0.213901500
0.834592220 0.178330190 0.540933600
0.584785610 0.177659870 0.216057100
0.859959330 0.590743610 0.044364850
0.591521080 0.595878510 0.742918000
0.834704540 0.177443760 0.040700980
0.584787710 0.178766510 0.714732670
0.011472100 0.593352250 0.151031640
0.933583530 0.175305320 0.601319960
0.183239010 0.173952380 0.155873160
0.263958390 0.593900260 0.105877820
0.043291470 0.618920120 0.725024980
0.933447220 0.174047180 0.101053560
0.184079270 0.175896340 0.654409420
0.931031340 0.622006630 0.514310360
0.513536040 0.593818230 0.153265700
0.433833660 0.175080370 0.600911700
0.683551410 0.174280890 0.155719970
0.760932200 0.594220640 0.105407640
0.433387740 0.174111810 0.101276150
0.683908560 0.175489700 0.654492480
0.429417370 0.756223330 0.656820720
0.480591890 0.686171360 0.614102680
0.795116430 0.678703170 0.718312860
0.322562560 0.682347700 0.389223400
0.526697000 0.684186740 0.862355470
0.128629940 0.668967660 0.574687490
0.425600840 0.793415290 0.669004730
0.612590260 0.696843440 0.519127030
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)
0.84931285 0.30784297 0.06353162
0.84969270 0.38510155 0.44431255
0.09932822 0.30759844 0.19259681
0.09908253 0.38361581 0.31879700
0.85655553 0.53971643 0.43688725
0.10245939 0.53703489 0.30727369
0.85107478 0.45926560 0.06387655
0.84546455 0.22981903 0.44202349
0.09917355 0.45844905 0.19160147
0.09531445 0.22918880 0.31417210
0.31937840 0.65593693 0.52179535
0.84969739 0.30798415 0.56550745
0.85027208 0.38421236 0.93782877
0.09972498 0.30919687 0.69354826
0.10004697 0.38740816 0.81264764
0.85225771 0.53839034 0.94774877
0.10756448 0.54147813 0.82812444
0.85095988 0.46342282 0.56422172
0.84555321 0.22916154 0.94243326
0.09969227 0.46621507 0.69331610
0.09575420 0.23030305 0.81502356
0.34926001 0.30760942 0.06354323
0.34950536 0.38539094 0.44350275
0.59920397 0.30797959 0.19276452
0.60029805 0.38410226 0.31894817
0.35371357 0.53803204 0.43028912
0.60795636 0.53825539 0.30929955
0.35231522 0.45785655 0.06933231
0.34526006 0.22991713 0.44182810
0.60406044 0.45911808 0.19261822
0.59538993 0.22943016 0.31422158
0.34892403 0.30817007 0.56483093
0.34949025 0.38409475 0.93872616
0.59893374 0.30840720 0.69279631
0.59955465 0.38615050 0.81336788
0.35497671 0.53607418 0.95367861
0.60021222 0.53914471 0.82456320
0.34902933 0.46354524 0.56470426
0.34557827 0.22904612 0.94257119
0.60015602 0.46425031 0.69142735
0.59540853 0.22979317 0.81493281
0.59999123 0.65875725 0.73862546
0.34697046 0.59372128 0.51444230
0.11011952 0.59002298 0.21231212
0.33474370 0.17844674 0.54075706
0.08447835 0.17736808 0.21619181
0.36565938 0.58915360 0.04801304
0.14005664 0.60000626 0.76253548
0.33457945 0.17738627 0.04093967
0.08481075 0.17942534 0.71444069
0.85846148 0.59139537 0.53356191
0.61377621 0.59097806 0.21390150
0.83459222 0.17833019 0.54093360
0.58478561 0.17765987 0.21605710
0.85995933 0.59074361 0.04436485
0.59152108 0.59587851 0.74291800
0.83470454 0.17744376 0.04070098
0.58478771 0.17876651 0.71473267
0.01147210 0.59335225 0.15103164
0.93358353 0.17530532 0.60131996
0.18323901 0.17395238 0.15587316
0.26395839 0.59390026 0.10587782
0.04329147 0.61892012 0.72502498
0.93344722 0.17404718 0.10105356
0.18407927 0.17589634 0.65440942
0.93103134 0.62200663 0.51431036
0.51353604 0.59381823 0.15326570
0.43383366 0.17508037 0.60091170
0.68355141 0.17428089 0.15571997
0.76093220 0.59422064 0.10540764
0.43338774 0.17411181 0.10127615
0.68390856 0.17548970 0.65449248
0.42941737 0.75622333 0.65682072
0.48059189 0.68617136 0.61410268
0.79511643 0.67870317 0.71831286
0.32256256 0.68234770 0.38922340
0.52669700 0.68418674 0.86235547
0.12862994 0.66896766 0.57468749
0.42560084 0.79341529 0.66900473
0.61259026 0.69684344 0.51912703
position of ions in cartesian coordinates (Angst):
6.50836930 7.79649263 0.68850868
6.51128013 9.75315888 4.81513063
0.76116208 7.79029961 2.08722171
0.75927934 9.71553073 3.45488598
6.56387068 13.66896625 4.73466072
0.78515655 13.60105303 3.33000487
6.52187115 11.63145244 0.69224678
6.47887939 5.82044272 4.79032349
0.75997683 11.61077233 2.07643495
0.73040416 5.80448139 3.40476473
2.44742862 16.61238988 5.65483187
6.51131607 7.80006818 6.12855127
6.51571998 9.73063907 10.16349422
0.76420249 7.83078177 7.51616282
0.76666994 9.81157654 8.80687376
6.53093606 13.63538143 10.27099984
0.82427737 13.71358342 8.97459987
6.52099066 11.73673902 6.11461748
6.47955880 5.80379099 10.21339427
0.76395183 11.80745611 7.51364684
0.73377401 5.83270110 8.83262223
2.67641438 7.79057769 0.68863450
2.67829452 9.76048802 4.80635461
4.59175994 7.79995269 2.08903922
4.60014399 9.72785066 3.45652424
2.71054246 13.62630705 4.66315507
4.65883038 13.63196366 3.35195964
2.69982676 11.59576656 0.75137227
2.64576237 5.82292722 4.78820600
4.62897556 11.62771632 2.08745373
4.56253257 5.81059412 3.40530096
2.67383973 7.80477683 6.12121964
2.67817873 9.72766046 10.17321946
4.58968914 7.81078243 7.50801374
4.59444724 9.77972479 8.81467919
2.72022203 13.57672190 10.33526305
4.59948626 13.65448675 8.93600578
2.67464666 11.73983946 6.11984689
2.64820084 5.80086784 10.21488905
4.59905560 11.75769620 7.49317796
4.56267511 5.81978778 8.83163874
4.59779279 16.68381786 8.00467615
2.65886933 15.03670388 5.57514496
0.84385689 14.94304000 2.30088165
2.56517445 4.51937783 5.86032486
0.64736604 4.49205947 2.34292685
2.80208439 14.92102190 0.52032980
1.07326804 15.19587854 8.26379526
2.56391578 4.49252015 0.44367385
0.64991326 4.54416205 7.74257951
6.57847617 14.97779742 5.78234914
4.70342847 14.96722854 2.31810617
6.39556364 4.51642606 5.86223807
4.48127061 4.49944940 2.34146697
6.58995434 14.96129082 0.48079341
4.53288519 15.09133832 8.05119552
6.39642436 4.49397615 0.44108710
4.48128670 4.52747639 7.74574378
0.08791185 15.02735775 1.63676915
7.15414395 4.43981760 6.51666075
1.40417886 4.40555277 1.68923796
2.02273954 15.04123676 1.14742546
0.33174686 15.67489474 7.85728421
7.15309939 4.40795369 1.09514370
1.41061785 4.45478589 7.09200503
7.13458626 15.75306431 5.57371509
3.93527803 15.03915926 1.66098024
3.32451072 4.43412047 6.51223633
5.23812281 4.41387268 1.68757780
5.83109954 15.04935077 1.14233000
3.32109359 4.40959052 1.09755597
5.24085969 4.44448724 7.09290517
3.29066825 19.15226330 7.11813692
3.68282371 17.37811310 6.65519041
6.09305671 17.18897222 7.78454323
2.47182915 17.28127432 4.21811518
4.03613178 17.32785021 9.34557044
0.98570409 16.94240875 6.22803775
3.26142180 20.09419432 7.25017820
4.69434042 17.64839633 5.62591460
--------------------------------------------------------------------------------------------------------
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 810216. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9201. kBytes
fftplans : 75476. kBytes
grid : 187729. kBytes
one-center: 245. kBytes
wavefun : 507565. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 25 NGY = 83 NGZ = 35
(NGX = 80 NGY =252 NGZ =108)
gives a total of 72625 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 326.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2354
Maximum index for augmentation-charges 4208 (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) : 0.2102551E+04 (-0.1160641E+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 = 23489.08318474
-Hartree energ DENC = -37662.11458190
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.50993149
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02343157
eigenvalues EBANDS = -534.99145644
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2102.55099922 eV
energy without entropy = 2102.57443078 energy(sigma->0) = 2102.55880974
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.2242296E+04 (-0.2155090E+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 = 23489.08318474
-Hartree energ DENC = -37662.11458190
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.50993149
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00649984
eigenvalues EBANDS = -2777.31775019
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.74536312 eV
energy without entropy = -139.75186296 energy(sigma->0) = -139.74752974
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.3229010E+03 (-0.3197240E+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 = 23489.08318474
-Hartree energ DENC = -37662.11458190
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.50993149
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00338065
eigenvalues EBANDS = -3100.21567552
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -462.64640765 eV
energy without entropy = -462.64978830 energy(sigma->0) = -462.64753453
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.1236589E+02 (-0.1230763E+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 = 23489.08318474
-Hartree energ DENC = -37662.11458190
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.50993149
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00354332
eigenvalues EBANDS = -3112.58172346
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.01229292 eV
energy without entropy = -475.01583624 energy(sigma->0) = -475.01347403
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.4484815E+00 (-0.4480313E+00)
number of electron 326.0000103 magnetization
augmentation part 11.8324983 magnetization
Broyden mixing:
rms(total) = 0.42247E+01 rms(broyden)= 0.42205E+01
rms(prec ) = 0.43786E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23489.08318474
-Hartree energ DENC = -37662.11458190
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.50993149
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00355076
eigenvalues EBANDS = -3113.03021244
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.46077447 eV
energy without entropy = -475.46432522 energy(sigma->0) = -475.46195805
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.2936955E+02 (-0.1259059E+02)
number of electron 326.0000097 magnetization
augmentation part 9.5006293 magnetization
Broyden mixing:
rms(total) = 0.24890E+01 rms(broyden)= 0.24881E+01
rms(prec ) = 0.25156E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0727
1.0727
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23489.08318474
-Hartree energ DENC = -38056.10201311
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.41789446
PAW double counting = 19931.11075099 -19261.68577598
entropy T*S EENTRO = 0.00405912
eigenvalues EBANDS = -2708.80120299
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.09122856 eV
energy without entropy = -446.09528768 energy(sigma->0) = -446.09258160
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1752
total energy-change (2. order) :-0.1631274E+00 (-0.1593337E+01)
number of electron 326.0000098 magnetization
augmentation part 8.9392867 magnetization
Broyden mixing:
rms(total) = 0.10506E+01 rms(broyden)= 0.10503E+01
rms(prec ) = 0.10755E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1973
1.1973 1.1973
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23489.08318474
-Hartree energ DENC = -38125.67221986
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.33608766
PAW double counting = 28351.83833742 -27682.50103892
entropy T*S EENTRO = 0.00340284
eigenvalues EBANDS = -2645.22398401
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.25435592 eV
energy without entropy = -446.25775876 energy(sigma->0) = -446.25549020
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) : 0.5046252E+00 (-0.1815173E+00)
number of electron 326.0000097 magnetization
augmentation part 9.1599435 magnetization
Broyden mixing:
rms(total) = 0.44982E+00 rms(broyden)= 0.44978E+00
rms(prec ) = 0.46319E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4738
1.0392 1.0392 2.3430
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23489.08318474
-Hartree energ DENC = -38140.94676891
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.26390876
PAW double counting = 31702.93486059 -31033.36848863
entropy T*S EENTRO = 0.00323606
eigenvalues EBANDS = -2631.60153749
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.74973068 eV
energy without entropy = -445.75296674 energy(sigma->0) = -445.75080937
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) : 0.4924331E-01 (-0.5240688E-01)
number of electron 326.0000097 magnetization
augmentation part 9.2202484 magnetization
Broyden mixing:
rms(total) = 0.86054E-01 rms(broyden)= 0.86021E-01
rms(prec ) = 0.91323E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4353
2.5000 1.0963 1.0963 1.0487
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23489.08318474
-Hartree energ DENC = -38188.41168345
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.41588936
PAW double counting = 34788.08749205 -34118.73369559
entropy T*S EENTRO = 0.00326145
eigenvalues EBANDS = -2588.02681014
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.70048737 eV
energy without entropy = -445.70374882 energy(sigma->0) = -445.70157452
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.8201571E-02 (-0.1295979E-01)
number of electron 326.0000097 magnetization
augmentation part 9.1761469 magnetization
Broyden mixing:
rms(total) = 0.50588E-01 rms(broyden)= 0.50545E-01
rms(prec ) = 0.54146E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4638
2.3882 1.7794 0.9921 1.0796 1.0796
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23489.08318474
-Hartree energ DENC = -38199.74697880
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.18292889
PAW double counting = 35174.07745825 -34504.68147682
entropy T*S EENTRO = 0.00325346
eigenvalues EBANDS = -2577.50893287
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.70868894 eV
energy without entropy = -445.71194240 energy(sigma->0) = -445.70977343
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) :-0.4404103E-02 (-0.2050152E-02)
number of electron 326.0000097 magnetization
augmentation part 9.1899658 magnetization
Broyden mixing:
rms(total) = 0.18512E-01 rms(broyden)= 0.18497E-01
rms(prec ) = 0.22071E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4512
2.5364 1.9804 1.1203 0.9664 1.0517 1.0517
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23489.08318474
-Hartree energ DENC = -38198.87437712
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.04998749
PAW double counting = 35018.45973183 -34348.93805094
entropy T*S EENTRO = 0.00323675
eigenvalues EBANDS = -2578.37868001
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.71309304 eV
energy without entropy = -445.71632979 energy(sigma->0) = -445.71417196
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.2352437E-02 (-0.5654586E-03)
number of electron 326.0000097 magnetization
augmentation part 9.1929301 magnetization
Broyden mixing:
rms(total) = 0.11472E-01 rms(broyden)= 0.11468E-01
rms(prec ) = 0.14516E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5047
2.7794 2.4544 0.9502 1.1172 1.1172 1.0574 1.0574
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23489.08318474
-Hartree energ DENC = -38201.78953883
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.22306862
PAW double counting = 35021.31271939 -34351.79281984
entropy T*S EENTRO = 0.00323530
eigenvalues EBANDS = -2575.63716908
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.71544548 eV
energy without entropy = -445.71868078 energy(sigma->0) = -445.71652392
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) :-0.2441331E-02 (-0.3582807E-03)
number of electron 326.0000097 magnetization
augmentation part 9.1860088 magnetization
Broyden mixing:
rms(total) = 0.71687E-02 rms(broyden)= 0.71611E-02
rms(prec ) = 0.92961E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4119
2.6897 2.3041 1.0514 1.0514 1.1017 1.1017 0.9977 0.9977
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23489.08318474
-Hartree energ DENC = -38204.01406538
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.33172835
PAW double counting = 35000.79557430 -34331.27255188
entropy T*S EENTRO = 0.00323059
eigenvalues EBANDS = -2573.52686174
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.71788681 eV
energy without entropy = -445.72111740 energy(sigma->0) = -445.71896368
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) :-0.7421029E-03 (-0.5694264E-04)
number of electron 326.0000097 magnetization
augmentation part 9.1888629 magnetization
Broyden mixing:
rms(total) = 0.50211E-02 rms(broyden)= 0.50190E-02
rms(prec ) = 0.73131E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3978
2.7800 2.2299 1.5523 1.1172 1.1172 1.0177 1.0177 0.9731 0.7748
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23489.08318474
-Hartree energ DENC = -38203.83875679
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.32036815
PAW double counting = 34994.61909249 -34325.09693279
entropy T*S EENTRO = 0.00323074
eigenvalues EBANDS = -2573.69068966
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.71862892 eV
energy without entropy = -445.72185966 energy(sigma->0) = -445.71970583
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) :-0.1798410E-02 (-0.4499984E-04)
number of electron 326.0000097 magnetization
augmentation part 9.1890298 magnetization
Broyden mixing:
rms(total) = 0.30068E-02 rms(broyden)= 0.30042E-02
rms(prec ) = 0.48904E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4932
3.3509 2.4184 2.2123 1.0028 1.0028 1.0735 1.0735 1.1437 0.8751 0.7789
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23489.08318474
-Hartree energ DENC = -38204.38438253
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.34698739
PAW double counting = 34984.76718789 -34315.25531111
entropy T*S EENTRO = 0.00323048
eigenvalues EBANDS = -2573.16319840
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.72042733 eV
energy without entropy = -445.72365781 energy(sigma->0) = -445.72150415
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.2377839E-02 (-0.3835981E-04)
number of electron 326.0000097 magnetization
augmentation part 9.1897291 magnetization
Broyden mixing:
rms(total) = 0.28174E-02 rms(broyden)= 0.28162E-02
rms(prec ) = 0.35290E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5486
3.9261 2.6188 2.3451 0.9967 0.9967 1.0665 1.0665 1.1167 1.1167 0.8925
0.8925
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23489.08318474
-Hartree energ DENC = -38204.68388378
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.35565081
PAW double counting = 34972.03100058 -34302.52046758
entropy T*S EENTRO = 0.00322900
eigenvalues EBANDS = -2572.87339314
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.72280516 eV
energy without entropy = -445.72603416 energy(sigma->0) = -445.72388150
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.1147722E-02 (-0.3032225E-04)
number of electron 326.0000097 magnetization
augmentation part 9.1914672 magnetization
Broyden mixing:
rms(total) = 0.21463E-02 rms(broyden)= 0.21446E-02
rms(prec ) = 0.24950E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5255
4.1760 2.5897 2.3832 1.0651 1.0651 1.1492 1.1492 1.0478 1.0478 1.0040
0.8142 0.8142
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23489.08318474
-Hartree energ DENC = -38204.54808568
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.35087290
PAW double counting = 34975.99768929 -34306.48496203
entropy T*S EENTRO = 0.00322877
eigenvalues EBANDS = -2573.00775508
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.72395289 eV
energy without entropy = -445.72718165 energy(sigma->0) = -445.72502914
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.4244318E-03 (-0.1120677E-04)
number of electron 326.0000097 magnetization
augmentation part 9.1909964 magnetization
Broyden mixing:
rms(total) = 0.18238E-02 rms(broyden)= 0.18222E-02
rms(prec ) = 0.20544E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6226
5.0150 2.7104 2.1564 2.1564 1.0246 1.0246 1.0184 1.0184 1.1116 1.0459
1.0459 0.8833 0.8833
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23489.08318474
-Hartree energ DENC = -38204.46338089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.35382676
PAW double counting = 34986.31553415 -34316.80269945
entropy T*S EENTRO = 0.00322886
eigenvalues EBANDS = -2573.09594570
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.72437732 eV
energy without entropy = -445.72760618 energy(sigma->0) = -445.72545360
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1576
total energy-change (2. order) :-0.3096126E-03 (-0.4400610E-05)
number of electron 326.0000097 magnetization
augmentation part 9.1905671 magnetization
Broyden mixing:
rms(total) = 0.12594E-02 rms(broyden)= 0.12591E-02
rms(prec ) = 0.13937E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7110
6.3697 2.9950 2.3841 2.3467 1.0481 1.0481 1.0223 1.0223 0.9340 0.9340
1.0041 1.0041 0.9207 0.9207
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23489.08318474
-Hartree energ DENC = -38204.32051791
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.35250947
PAW double counting = 34991.65762525 -34322.14485719
entropy T*S EENTRO = 0.00322908
eigenvalues EBANDS = -2573.23773459
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.72468693 eV
energy without entropy = -445.72791601 energy(sigma->0) = -445.72576329
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1680
total energy-change (2. order) :-0.1180742E-03 (-0.3487575E-05)
number of electron 326.0000097 magnetization
augmentation part 9.1903651 magnetization
Broyden mixing:
rms(total) = 0.72162E-03 rms(broyden)= 0.72100E-03
rms(prec ) = 0.79689E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6816
6.5693 3.0702 2.4193 2.3025 1.0570 1.0570 0.9959 0.9959 1.0643 1.0643
1.0057 1.0057 0.9389 0.9389 0.7385
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23489.08318474
-Hartree energ DENC = -38204.18162824
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.35033376
PAW double counting = 34993.06851644 -34323.55571438
entropy T*S EENTRO = 0.00322929
eigenvalues EBANDS = -2573.37460082
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.72480500 eV
energy without entropy = -445.72803429 energy(sigma->0) = -445.72588143
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1104
total energy-change (2. order) :-0.4167905E-04 (-0.8764627E-06)
number of electron 326.0000097 magnetization
augmentation part 9.1903853 magnetization
Broyden mixing:
rms(total) = 0.43021E-03 rms(broyden)= 0.42995E-03
rms(prec ) = 0.49969E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6907
6.9952 3.0814 2.3710 2.3710 1.0523 1.0523 1.2842 1.2842 0.9096 0.9096
1.0193 1.0193 0.9378 0.9378 0.9131 0.9131
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23489.08318474
-Hartree energ DENC = -38204.09149266
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.34838564
PAW double counting = 34991.03774448 -34321.52432007
entropy T*S EENTRO = 0.00322930
eigenvalues EBANDS = -2573.46345231
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.72484668 eV
energy without entropy = -445.72807598 energy(sigma->0) = -445.72592312
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1104
total energy-change (2. order) :-0.3951748E-04 (-0.3687717E-06)
number of electron 326.0000097 magnetization
augmentation part 9.1904592 magnetization
Broyden mixing:
rms(total) = 0.31432E-03 rms(broyden)= 0.31423E-03
rms(prec ) = 0.37210E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7246
7.3030 3.2058 2.4923 2.2196 2.2196 1.0159 1.0159 1.0197 1.0197 1.0760
1.0760 1.0411 1.0411 0.9314 0.9314 0.8550 0.8550
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23489.08318474
-Hartree energ DENC = -38204.01281257
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.34781362
PAW double counting = 34988.97709056 -34319.46349154
entropy T*S EENTRO = 0.00322927
eigenvalues EBANDS = -2573.54177449
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.72488620 eV
energy without entropy = -445.72811548 energy(sigma->0) = -445.72596263
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1152
total energy-change (2. order) :-0.3777936E-04 (-0.2556837E-06)
number of electron 326.0000097 magnetization
augmentation part 9.1904418 magnetization
Broyden mixing:
rms(total) = 0.25069E-03 rms(broyden)= 0.25064E-03
rms(prec ) = 0.28112E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7579
7.5678 3.6807 2.7294 2.2843 2.2843 1.0608 1.0608 1.1967 1.1967 0.9779
0.9779 0.9691 0.9691 1.0725 0.9702 0.9702 0.8366 0.8366
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23489.08318474
-Hartree energ DENC = -38203.92368513
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.34803906
PAW double counting = 34987.73954263 -34318.22643571
entropy T*S EENTRO = 0.00322922
eigenvalues EBANDS = -2573.63067301
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.72492398 eV
energy without entropy = -445.72815320 energy(sigma->0) = -445.72600039
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1088
total energy-change (2. order) :-0.1663511E-04 (-0.3219439E-06)
number of electron 326.0000097 magnetization
augmentation part 9.1903881 magnetization
Broyden mixing:
rms(total) = 0.18478E-03 rms(broyden)= 0.18460E-03
rms(prec ) = 0.20061E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6809
7.5917 3.7291 2.7522 2.2839 2.2839 1.0569 1.0569 1.1845 1.1845 0.9700
0.9700 0.9666 0.9666 1.0276 0.9802 0.9802 0.8200 0.8200 0.3126
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23489.08318474
-Hartree energ DENC = -38203.86507501
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.34794557
PAW double counting = 34988.08187595 -34318.56904226
entropy T*S EENTRO = 0.00322918
eigenvalues EBANDS = -2573.68893299
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.72494062 eV
energy without entropy = -445.72816980 energy(sigma->0) = -445.72601701
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.3545636E-05 (-0.1036051E-06)
number of electron 326.0000097 magnetization
augmentation part 9.1903881 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23489.08318474
-Hartree energ DENC = -38203.85080513
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.34779584
PAW double counting = 34988.08154152 -34318.56851450
entropy T*S EENTRO = 0.00322918
eigenvalues EBANDS = -2573.70325001
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.72494416 eV
energy without entropy = -445.72817334 energy(sigma->0) = -445.72602055
--------------------------------------------------------------------------------------------------------
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 -89.2840 2 -89.3193 3 -89.2756 4 -89.3037 5 -89.6079
6 -89.5627 7 -89.2051 8 -89.6360 9 -89.1938 10 -89.6276
11 -91.4392 12 -89.2414 13 -89.2965 14 -89.2603 15 -89.3439
16 -89.5811 17 -89.5530 18 -89.3217 19 -89.6323 20 -89.3286
21 -89.6395 22 -89.2743 23 -89.3532 24 -89.2809 25 -89.2984
26 -89.7996 27 -89.5662 28 -89.1599 29 -89.6388 30 -89.1907
31 -89.6321 32 -89.2561 33 -89.2983 34 -89.2583 35 -89.3498
36 -89.5132 37 -89.8396 38 -89.3643 39 -89.6245 40 -89.3849
41 -89.6397 42 -91.3085 43 -76.9607 44 -76.4705 45 -76.4499
46 -76.4494 47 -76.4441 48 -76.3839 49 -76.4490 50 -76.4517
51 -76.4612 52 -76.4284 53 -76.4413 54 -76.4519 55 -76.4737
56 -76.9069 57 -76.4562 58 -76.4458 59 -39.6954 60 -39.7655
61 -39.7951 62 -39.6999 63 -40.4238 64 -39.7984 65 -39.7670
66 -40.5454 67 -39.5902 68 -39.7769 69 -39.7965 70 -39.6720
71 -39.7942 72 -39.7627 73 -39.5780 74 -71.0603 75 -81.4857
76 -81.3741 77 -81.3339 78 -81.9070 79 -79.2280 80 -81.9210
E-fermi : -0.0593 XC(G=0): -5.5263 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.3499 2.00000
2 -26.1478 2.00000
3 -25.8169 2.00000
4 -25.4660 2.00000
5 -25.3493 2.00000
6 -23.6152 2.00000
7 -21.2509 2.00000
8 -21.1831 2.00000
9 -21.1398 2.00000
10 -21.0809 2.00000
11 -20.9484 2.00000
12 -20.7573 2.00000
13 -20.6781 2.00000
14 -20.6697 2.00000
15 -20.6548 2.00000
16 -20.6524 2.00000
17 -20.6522 2.00000
18 -20.6514 2.00000
19 -20.6462 2.00000
20 -20.2157 2.00000
21 -20.1548 2.00000
22 -20.1054 2.00000
23 -16.5280 2.00000
24 -11.8747 2.00000
25 -11.2650 2.00000
26 -11.1043 2.00000
27 -10.8067 2.00000
28 -10.7702 2.00000
29 -10.6234 2.00000
30 -10.3589 2.00000
31 -10.3064 2.00000
32 -10.2027 2.00000
33 -10.0711 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.127 26.689 0.002 0.001 0.000 0.003 0.001 0.000
26.689 37.247 0.002 0.001 0.000 0.004 0.002 0.000
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0.000 0.000 -0.000 -0.000 7.991 -0.000 -0.000 14.910
total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 29725.50000-35142.72598 28906.24353 53.72533 -35.91276 -69.00019
Hartree 34111.98364-28837.11358 32928.86410 11.87902 2.92624 7.92966
E(xc) -1329.14613 -1330.30290 -1327.91087 0.19394 -0.08566 -0.24445
Local -68094.95887 59711.13481-66062.74690 -65.33294 23.36638 38.74678
n-local 905.04446 904.68877 906.04949 0.10331 -1.90839 -1.48666
augment -25.22886 -19.40450 -23.24523 -0.24835 0.75940 3.26169
Kinetic 4563.81200 4552.19312 4508.61770 -0.67220 10.09881 20.36415
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 1.5628861 -16.9736134 -19.5715200 -0.3518849 -0.7559718 -0.4290172
in kB 1.1905397 -12.9297721 -14.9087461 -0.2680508 -0.5758669 -0.3268069
external PRESSURE = -8.8826595 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-----------------------------------------------------------------------------------------------
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POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50837 7.79649 0.68851 -0.002868 0.004843 0.003881
6.51128 9.75316 4.81513 0.008188 -0.002836 0.035652
0.76116 7.79030 2.08722 -0.003940 0.006346 -0.002609
0.75928 9.71553 3.45489 -0.009350 0.001450 -0.043446
6.56387 13.66897 4.73466 -0.017690 -0.029898 -0.007792
0.78516 13.60105 3.33000 -0.022323 -0.016064 -0.073768
6.52187 11.63145 0.69225 -0.018301 -0.024917 0.014211
6.47888 5.82044 4.79032 -0.000376 -0.006392 0.011357
0.75998 11.61077 2.07643 0.022173 -0.004706 -0.010697
0.73040 5.80448 3.40476 -0.004651 -0.003378 -0.011907
2.44743 16.61239 5.65483 -0.012987 0.250247 -0.088688
6.51132 7.80007 6.12855 -0.002745 -0.005875 -0.007560
6.51572 9.73064 10.16349 -0.015140 -0.016762 0.021079
0.76420 7.83078 7.51616 -0.006400 -0.029247 -0.003024
0.76667 9.81158 8.80687 0.015125 -0.056098 0.012436
6.53094 13.63538 10.27100 0.080363 0.018721 0.054072
0.82428 13.71358 8.97460 -0.039896 -0.163391 0.015033
6.52099 11.73674 6.11462 -0.001159 -0.000904 0.017352
6.47956 5.80379 10.21339 0.002013 0.015262 0.013853
0.76395 11.80746 7.51365 0.005640 -0.040212 -0.007525
0.73377 5.83270 8.83262 -0.000341 -0.009231 -0.001165
2.67641 7.79058 0.68863 0.006386 0.011013 0.003920
2.67829 9.76049 4.80635 0.001976 0.037348 0.013230
4.59176 7.79995 2.08904 0.010996 -0.003592 -0.006991
4.60014 9.72785 3.45652 0.019120 -0.021533 -0.032393
2.71054 13.62631 4.66316 -0.030692 -0.066356 -0.005390
4.65883 13.63196 3.35196 -0.014973 0.014999 -0.012085
2.69983 11.59577 0.75137 0.013623 -0.001980 -0.038454
2.64576 5.82293 4.78821 0.005252 -0.019868 -0.000611
4.62898 11.62772 2.08745 -0.017689 0.022374 0.061097
4.56253 5.81059 3.40530 0.009179 0.004324 -0.010219
2.67384 7.80478 6.12122 0.008712 -0.004734 -0.000048
2.67818 9.72766 10.17322 0.015470 -0.002034 0.028716
4.58969 7.81078 7.50801 0.016129 0.000628 0.008982
4.59445 9.77972 8.81468 -0.005015 -0.006873 -0.012844
2.72022 13.57672 10.33526 -0.049437 0.020233 0.037360
4.59949 13.65449 8.93601 -0.016759 0.110367 -0.057038
2.67465 11.73984 6.11985 0.003975 0.045742 -0.009445
2.64820 5.80087 10.21489 0.006203 -0.001310 0.016335
4.59906 11.75770 7.49318 0.001405 -0.008696 -0.015860
4.56268 5.81979 8.83164 0.006869 -0.003205 -0.007529
4.59779 16.68382 8.00468 0.087749 0.346767 0.064660
2.65887 15.03670 5.57514 0.036788 -0.314567 -0.032578
0.84386 14.94304 2.30088 0.046672 -0.022685 0.051134
2.56517 4.51938 5.86032 -0.014443 -0.002992 -0.006308
0.64737 4.49206 2.34293 -0.010416 0.002343 0.011588
2.80208 14.92102 0.52033 0.043148 -0.021395 -0.037250
1.07327 15.19588 8.26380 0.066847 0.020250 -0.014571
2.56392 4.49252 0.44367 -0.011716 -0.004537 -0.012538
0.64991 4.54416 7.74258 -0.012722 0.004106 0.010307
6.57848 14.97780 5.78235 0.042790 0.057646 -0.009105
4.70343 14.96723 2.31811 0.043652 -0.027726 0.051794
6.39556 4.51643 5.86224 -0.009990 -0.001654 -0.011856
4.48127 4.49945 2.34147 -0.012354 0.008658 0.014015
6.58995 14.96129 0.48079 0.016088 0.006721 -0.045241
4.53289 15.09134 8.05120 -0.050247 -0.467835 0.158981
6.39642 4.49398 0.44109 -0.006148 0.012427 -0.016238
4.48129 4.52748 7.74574 -0.010962 0.005735 0.015959
0.08791 15.02736 1.63677 -0.044631 0.004944 0.006776
7.15414 4.43982 6.51666 0.012187 0.005515 0.006742
1.40418 4.40555 1.68924 0.013360 0.010501 -0.003744
2.02274 15.04124 1.14743 -0.018680 -0.023998 0.026309
0.33175 15.67489 7.85728 -0.144512 0.035891 -0.036258
7.15310 4.40795 1.09514 0.011135 0.008618 0.004667
1.41062 4.45479 7.09201 0.012552 0.013490 -0.004249
7.13459 15.75306 5.57372 -0.129994 -0.041135 -0.018786
3.93528 15.03916 1.66098 -0.016274 -0.012597 0.014830
3.32451 4.43412 6.51224 0.013277 0.012815 0.009337
5.23812 4.41387 1.68758 0.010214 0.008035 -0.002940
5.83110 15.04935 1.14233 -0.012658 -0.014577 0.018589
3.32109 4.40959 1.09756 0.010688 0.005921 0.005194
5.24086 4.44449 7.09291 0.013938 0.005161 -0.004124
3.29067 19.15226 7.11814 0.066542 -0.126112 -0.085959
3.68282 17.37811 6.65519 -0.186498 0.098695 -0.051448
6.09306 17.18897 7.78454 0.049624 -0.043338 0.220438
2.47183 17.28127 4.21812 0.038798 0.079635 -0.037463
4.03613 17.32785 9.34557 -0.036778 -0.039251 -0.123313
0.98570 16.94241 6.22804 0.055601 0.167631 0.015776
3.26142 20.09419 7.25018 -0.061799 0.126316 0.046293
4.69434 17.64840 5.62591 0.133115 0.102777 -0.100897
-----------------------------------------------------------------------------------
total drift: 0.054207 0.019698 0.024816
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.7249441616 eV
energy without entropy= -445.7281733403 energy(sigma->0) = -445.72602055
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 11.4 %
volume of typ 2: 1.2 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.723 0.925 0.057 1.705
2 0.722 0.932 0.062 1.716
3 0.723 0.927 0.057 1.708
4 0.722 0.936 0.063 1.720
5 0.705 0.925 0.155 1.785
6 0.708 0.933 0.150 1.791
7 0.724 0.944 0.060 1.727
8 0.706 0.915 0.147 1.769
9 0.723 0.947 0.061 1.730
10 0.706 0.917 0.148 1.771
11 0.630 0.961 0.494 2.086
12 0.724 0.930 0.058 1.712
13 0.722 0.935 0.063 1.720
14 0.724 0.927 0.057 1.708
15 0.722 0.926 0.061 1.710
16 0.708 0.929 0.149 1.786
17 0.706 0.928 0.161 1.795
18 0.723 0.929 0.057 1.709
19 0.706 0.916 0.148 1.770
20 0.724 0.922 0.056 1.702
21 0.706 0.915 0.147 1.768
22 0.723 0.927 0.057 1.707
23 0.722 0.929 0.061 1.713
24 0.723 0.926 0.057 1.706
25 0.722 0.935 0.063 1.720
26 0.708 0.914 0.152 1.774
27 0.708 0.927 0.149 1.785
28 0.723 0.950 0.061 1.734
29 0.706 0.916 0.148 1.769
30 0.723 0.944 0.060 1.728
31 0.706 0.916 0.147 1.770
32 0.724 0.930 0.058 1.711
33 0.722 0.934 0.062 1.718
34 0.724 0.928 0.057 1.709
35 0.722 0.927 0.061 1.710
36 0.708 0.936 0.150 1.795
37 0.706 0.909 0.149 1.764
38 0.722 0.926 0.057 1.705
39 0.706 0.918 0.148 1.772
40 0.722 0.925 0.057 1.704
41 0.706 0.915 0.147 1.769
42 0.628 0.960 0.494 2.083
43 1.236 2.980 0.005 4.222
44 1.247 2.932 0.009 4.188
45 1.247 2.932 0.009 4.188
46 1.247 2.931 0.009 4.187
47 1.247 2.936 0.009 4.191
48 1.247 2.941 0.010 4.198
49 1.247 2.931 0.009 4.187
50 1.246 2.932 0.009 4.188
51 1.246 2.936 0.010 4.192
52 1.247 2.932 0.009 4.188
53 1.247 2.931 0.009 4.188
54 1.247 2.931 0.009 4.187
55 1.247 2.933 0.009 4.189
56 1.236 2.974 0.005 4.216
57 1.247 2.931 0.009 4.187
58 1.247 2.932 0.009 4.188
59 0.137 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.138 0.006 0.000 0.144
63 0.151 0.006 0.000 0.158
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.150 0.006 0.000 0.156
67 0.136 0.006 0.000 0.142
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.137 0.006 0.000 0.143
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.141 0.007 0.001 0.149
74 0.998 2.045 0.019 3.062
75 1.474 3.752 0.006 5.232
76 1.475 3.750 0.006 5.231
77 1.476 3.746 0.006 5.227
78 1.473 3.756 0.005 5.234
79 1.472 3.748 0.008 5.227
80 1.494 3.636 0.009 5.139
--------------------------------------------------
tot 61.81 110.55 5.01 177.37
total amount of memory used by VASP MPI-rank0 810216. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9201. 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): 712.246
User time (sec): 710.718
System time (sec): 1.528
Elapsed time (sec): 712.334
Maximum memory used (kb): 1569796.
Average memory used (kb): N/A
Minor page faults: 162796
Major page faults: 0
Voluntary context switches: 7423