iterations/neb0_image02_iter65_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 22:44:19
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.848 0.307 0.063- 13 2.36 3 2.38 24 2.38 19 2.38
2 0.848 0.385 0.445- 12 2.36 4 2.36 25 2.36 18 2.37
3 0.098 0.307 0.193- 4 2.36 1 2.38 22 2.38 10 2.38
4 0.098 0.383 0.318- 9 2.34 2 2.36 23 2.36 3 2.36
5 0.855 0.541 0.436- 51 1.66 6 2.35 27 2.36 18 2.39
6 0.103 0.537 0.308- 44 1.69 5 2.35 9 2.36 26 2.36
7 0.851 0.458 0.065- 13 2.34 16 2.36 9 2.36 30 2.36
8 0.845 0.229 0.442- 53 1.69 10 2.36 31 2.37 12 2.39
9 0.099 0.458 0.193- 4 2.34 6 2.36 28 2.36 7 2.36
10 0.095 0.228 0.314- 46 1.69 8 2.36 29 2.36 3 2.38
11 0.336 0.656 0.525- 76 1.59 78 1.62 43 1.63 74 1.69
12 0.849 0.308 0.565- 2 2.36 34 2.37 14 2.37 8 2.39
13 0.849 0.384 0.939- 7 2.34 35 2.36 15 2.36 1 2.36
14 0.099 0.308 0.693- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.099 0.386 0.812- 13 2.36 14 2.36 33 2.36 20 2.37
16 0.851 0.537 0.949- 55 1.68 17 2.35 7 2.36 37 2.36
17 0.101 0.541 0.824- 48 1.66 16 2.35 36 2.35 20 2.40
18 0.850 0.464 0.563- 2 2.37 20 2.37 40 2.38 5 2.39
19 0.845 0.228 0.943- 57 1.69 41 2.36 21 2.36 1 2.38
20 0.099 0.465 0.693- 18 2.37 15 2.37 38 2.38 17 2.40
21 0.095 0.229 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.348 0.307 0.063- 33 2.36 3 2.38 24 2.38 39 2.38
23 0.349 0.385 0.444- 32 2.35 4 2.36 25 2.36 38 2.37
24 0.598 0.307 0.193- 25 2.36 22 2.38 1 2.38 31 2.38
25 0.599 0.383 0.318- 30 2.34 2 2.36 23 2.36 24 2.36
26 0.355 0.539 0.433- 43 1.65 6 2.36 27 2.36 38 2.38
27 0.606 0.538 0.308- 52 1.68 26 2.36 5 2.36 30 2.36
28 0.350 0.458 0.067- 33 2.34 36 2.35 9 2.36 30 2.36
29 0.345 0.229 0.442- 45 1.69 31 2.36 10 2.36 32 2.39
30 0.601 0.459 0.193- 25 2.34 7 2.36 27 2.36 28 2.36
31 0.595 0.228 0.314- 54 1.69 29 2.36 8 2.37 24 2.38
32 0.348 0.307 0.564- 23 2.35 14 2.37 34 2.37 29 2.39
33 0.349 0.383 0.939- 28 2.34 22 2.36 15 2.36 35 2.36
34 0.598 0.308 0.693- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.599 0.385 0.813- 34 2.36 13 2.36 33 2.36 40 2.37
36 0.349 0.536 0.951- 47 1.68 37 2.35 28 2.35 17 2.35
37 0.598 0.539 0.825- 56 1.65 36 2.35 16 2.36 40 2.38
38 0.349 0.463 0.564- 23 2.37 40 2.37 20 2.38 26 2.38
39 0.345 0.228 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.600 0.464 0.692- 35 2.37 38 2.37 18 2.38 37 2.38
41 0.595 0.229 0.815- 58 1.69 39 2.36 19 2.36 34 2.39
42 0.600 0.658 0.743- 77 1.60 75 1.61 56 1.62 74 1.69
43 0.357 0.592 0.520- 11 1.63 26 1.65
44 0.111 0.590 0.212- 59 1.01 6 1.69
45 0.334 0.178 0.541- 68 1.01 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.362 0.589 0.047- 62 1.01 36 1.68
48 0.120 0.598 0.749- 63 0.98 17 1.66
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.084 0.178 0.715- 65 1.01 21 1.69
51 0.848 0.595 0.522- 66 0.98 5 1.66
52 0.614 0.590 0.212- 67 1.01 27 1.68
53 0.834 0.178 0.542- 60 1.01 8 1.69
54 0.584 0.177 0.216- 69 1.00 31 1.69
55 0.862 0.590 0.044- 70 1.01 16 1.68
56 0.593 0.594 0.744- 42 1.62 37 1.65
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.584 0.178 0.715- 72 1.01 41 1.69
59 0.012 0.593 0.152- 44 1.01
60 0.933 0.175 0.602- 53 1.01
61 0.183 0.173 0.156- 46 1.00
62 0.262 0.594 0.106- 47 1.01
63 0.021 0.622 0.739- 48 0.98
64 0.933 0.173 0.101- 57 1.00
65 0.183 0.175 0.655- 50 1.01
66 0.941 0.621 0.519- 51 0.98
67 0.513 0.593 0.152- 52 1.01
68 0.433 0.175 0.602- 45 1.01
69 0.683 0.173 0.156- 54 1.00
70 0.762 0.594 0.105- 55 1.01
71 0.433 0.173 0.101- 49 1.00
72 0.683 0.175 0.655- 58 1.01
73 0.452 0.724 0.642- 74 1.04
74 0.459 0.683 0.639- 73 1.04 11 1.69 42 1.69
75 0.801 0.674 0.720- 42 1.61
76 0.377 0.680 0.393- 11 1.59
77 0.560 0.680 0.878- 42 1.60
78 0.130 0.668 0.542- 11 1.62
79 0.442 0.792 0.653- 80 1.64
80 0.575 0.784 0.536- 79 1.64
LATTYP: Found a simple orthorhombic cell.
ALAT = 7.6631000000
B/A-ratio = 1.4142135689
C/A-ratio = 3.3049549138
Lattice vectors:
A1 = ( -7.6631000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 10.8372600000)
A3 = ( 0.0000000000, 25.3262000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2103.2651
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
position of ions in fractional coordinates (direct lattice)
0.848311250 0.307026550 0.063233880
0.848446570 0.385200150 0.444820330
0.098197530 0.306943050 0.193163470
0.098203460 0.383171590 0.318096390
0.854787120 0.540843090 0.435763590
0.102916520 0.537183520 0.307914810
0.850507770 0.458468610 0.064774280
0.844810190 0.229149340 0.442084370
0.099292350 0.458262240 0.193010160
0.094734360 0.228431400 0.314182700
0.336411840 0.656232710 0.525320980
0.848612660 0.307590700 0.564523960
0.849343860 0.383558650 0.938993470
0.098701860 0.307952010 0.693498130
0.099228540 0.385992940 0.812189250
0.850900090 0.537250180 0.949137610
0.100705680 0.541159140 0.823811680
0.850025650 0.463970370 0.562877140
0.844839650 0.228387300 0.942602920
0.098796900 0.464752660 0.693267180
0.094937580 0.229227390 0.814934940
0.348117400 0.306912390 0.063256960
0.348574540 0.384988600 0.444340830
0.598206060 0.306965590 0.193045570
0.598826050 0.383285400 0.317784250
0.354504240 0.538811290 0.432727460
0.606246960 0.537562620 0.307967290
0.349712190 0.457963890 0.066678710
0.344816740 0.229057220 0.441999440
0.601271760 0.458512800 0.192686340
0.594785330 0.228463410 0.314137030
0.348486770 0.307494500 0.564283350
0.348901680 0.383457590 0.939337730
0.598450990 0.307667650 0.693338480
0.599096130 0.385442920 0.812522350
0.348983250 0.536435420 0.951315680
0.598099610 0.538505920 0.825383830
0.348842760 0.463301330 0.563606930
0.344805450 0.228327020 0.942713870
0.599641080 0.463615980 0.692341370
0.594761390 0.229113100 0.814941280
0.599699820 0.657721090 0.743445460
0.356514150 0.592373050 0.519864230
0.111234560 0.589667400 0.212454370
0.333970550 0.177811020 0.541330730
0.083746130 0.176749810 0.216037620
0.361992070 0.588739050 0.046672980
0.119678820 0.597890500 0.748604550
0.333848410 0.176726700 0.041053550
0.084025060 0.178274130 0.714763920
0.848146290 0.594681980 0.522460180
0.613954970 0.589611790 0.211564210
0.833850960 0.177953140 0.541554220
0.583924900 0.176772830 0.216007510
0.861652620 0.589730700 0.044385820
0.593220100 0.593604960 0.744120990
0.833926250 0.176793110 0.040982990
0.583907010 0.178130140 0.714889280
0.011552990 0.593285780 0.152034900
0.933099160 0.174695870 0.601741630
0.182698090 0.173294370 0.155824630
0.261981160 0.593506270 0.106253010
0.021156620 0.621886410 0.738572000
0.932832420 0.173377520 0.101265880
0.183348390 0.174849600 0.654684550
0.940724810 0.621351000 0.518502050
0.512827980 0.593419160 0.152292060
0.433164450 0.174502680 0.601524820
0.682840370 0.173364830 0.155748130
0.761716950 0.593750210 0.104695340
0.432789790 0.173329210 0.101303080
0.683220820 0.174819070 0.654762590
0.451991900 0.723871440 0.642037490
0.459064700 0.682757180 0.638619610
0.800719550 0.673696800 0.720059930
0.377402270 0.680402060 0.392548260
0.560371280 0.680021030 0.878465410
0.130081280 0.668364110 0.542006150
0.442228600 0.792266100 0.652532240
0.575094510 0.783753920 0.535975010
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)
0.84831125 0.30702655 0.06323388
0.84844657 0.38520015 0.44482033
0.09819753 0.30694305 0.19316347
0.09820346 0.38317159 0.31809639
0.85478712 0.54084309 0.43576359
0.10291652 0.53718352 0.30791481
0.85050777 0.45846861 0.06477428
0.84481019 0.22914934 0.44208437
0.09929235 0.45826224 0.19301016
0.09473436 0.22843140 0.31418270
0.33641184 0.65623271 0.52532098
0.84861266 0.30759070 0.56452396
0.84934386 0.38355865 0.93899347
0.09870186 0.30795201 0.69349813
0.09922854 0.38599294 0.81218925
0.85090009 0.53725018 0.94913761
0.10070568 0.54115914 0.82381168
0.85002565 0.46397037 0.56287714
0.84483965 0.22838730 0.94260292
0.09879690 0.46475266 0.69326718
0.09493758 0.22922739 0.81493494
0.34811740 0.30691239 0.06325696
0.34857454 0.38498860 0.44434083
0.59820606 0.30696559 0.19304557
0.59882605 0.38328540 0.31778425
0.35450424 0.53881129 0.43272746
0.60624696 0.53756262 0.30796729
0.34971219 0.45796389 0.06667871
0.34481674 0.22905722 0.44199944
0.60127176 0.45851280 0.19268634
0.59478533 0.22846341 0.31413703
0.34848677 0.30749450 0.56428335
0.34890168 0.38345759 0.93933773
0.59845099 0.30766765 0.69333848
0.59909613 0.38544292 0.81252235
0.34898325 0.53643542 0.95131568
0.59809961 0.53850592 0.82538383
0.34884276 0.46330133 0.56360693
0.34480545 0.22832702 0.94271387
0.59964108 0.46361598 0.69234137
0.59476139 0.22911310 0.81494128
0.59969982 0.65772109 0.74344546
0.35651415 0.59237305 0.51986423
0.11123456 0.58966740 0.21245437
0.33397055 0.17781102 0.54133073
0.08374613 0.17674981 0.21603762
0.36199207 0.58873905 0.04667298
0.11967882 0.59789050 0.74860455
0.33384841 0.17672670 0.04105355
0.08402506 0.17827413 0.71476392
0.84814629 0.59468198 0.52246018
0.61395497 0.58961179 0.21156421
0.83385096 0.17795314 0.54155422
0.58392490 0.17677283 0.21600751
0.86165262 0.58973070 0.04438582
0.59322010 0.59360496 0.74412099
0.83392625 0.17679311 0.04098299
0.58390701 0.17813014 0.71488928
0.01155299 0.59328578 0.15203490
0.93309916 0.17469587 0.60174163
0.18269809 0.17329437 0.15582463
0.26198116 0.59350627 0.10625301
0.02115662 0.62188641 0.73857200
0.93283242 0.17337752 0.10126588
0.18334839 0.17484960 0.65468455
0.94072481 0.62135100 0.51850205
0.51282798 0.59341916 0.15229206
0.43316445 0.17450268 0.60152482
0.68284037 0.17336483 0.15574813
0.76171695 0.59375021 0.10469534
0.43278979 0.17332921 0.10130308
0.68322082 0.17481907 0.65476259
0.45199190 0.72387144 0.64203749
0.45906470 0.68275718 0.63861961
0.80071955 0.67369680 0.72005993
0.37740227 0.68040206 0.39254826
0.56037128 0.68002103 0.87846541
0.13008128 0.66836411 0.54200615
0.44222860 0.79226610 0.65253224
0.57509451 0.78375392 0.53597501
position of ions in cartesian coordinates (Angst):
6.50069394 7.77581581 0.68528200
6.50173091 9.75565604 4.82063357
0.75249749 7.77370107 2.09336275
0.75254293 9.70428032 3.44729328
6.55031918 13.69750027 4.72248332
0.78865958 13.60481726 3.33695285
6.51752609 11.61126771 0.70197571
6.47386497 5.80348201 4.79098326
0.76088721 11.60604114 2.09170129
0.72595887 5.78529932 3.40487961
2.57795757 16.61988086 5.69304004
6.50300367 7.79010359 6.11789293
6.50860693 9.71408308 10.17611637
0.75636222 7.79925420 7.51561954
0.76039822 9.77573440 8.80190607
6.52053248 13.60650551 10.28605106
0.77171770 13.70550461 8.92786137
6.51383156 11.75060638 6.10004591
6.47409072 5.78418244 10.21523292
0.75709052 11.77041882 7.51311668
0.72751617 5.80545872 8.83166183
2.66765845 7.77292457 0.68553212
2.67116156 9.75029828 4.81543710
4.58411286 7.77427193 2.09208503
4.58886390 9.70716270 3.44391054
2.71660144 13.64604249 4.68957999
4.64573108 13.61441843 3.33752159
2.67987948 11.59848507 0.72261452
2.64236516 5.80114897 4.79006285
4.60760562 11.61238688 2.08819197
4.55789946 5.78611001 3.40438467
2.67048897 7.78766721 6.11528538
2.67366846 9.71152362 10.17984721
4.58598978 7.79205244 7.51388938
4.59093355 9.76180448 8.80551596
2.67429354 13.58587073 10.30965537
4.58329712 13.63830863 8.94489917
2.67321695 11.73366214 6.10795484
2.64227864 5.78265577 10.21643531
4.59510956 11.74163103 7.50308344
4.55771601 5.80256419 8.83173054
4.59555969 16.65757587 8.05691175
2.73200358 15.00255834 5.63390383
0.85240156 14.93403451 2.30242325
2.55924972 4.50327745 5.86654187
0.64175497 4.47640104 2.34125586
2.77398143 14.91052293 0.50580722
0.91711077 15.14229438 8.11282215
2.55831375 4.47581575 0.44490800
0.64389244 4.51500627 7.74608244
6.49942983 15.06103476 5.66203681
4.70479833 14.93262612 2.29277635
6.38988329 4.50687681 5.86896389
4.47467490 4.47698405 2.34092955
6.60293019 14.93563765 0.48102067
4.54590495 15.03375794 8.06423264
6.39046025 4.47749766 0.44414332
4.47453781 4.51135955 7.74744100
0.08853172 15.02567432 1.64764174
7.15043217 4.42438254 6.52123050
1.40003373 4.38888787 1.68871203
2.00758783 15.03125850 1.15149150
0.16212529 15.75001960 8.00409679
7.14838812 4.39099375 1.09744467
1.40501705 4.42827594 7.09498669
7.20886829 15.73645970 5.61914153
3.92985209 15.02905233 1.65042865
3.31938250 4.41948977 6.51888087
5.23267404 4.39067236 1.68788298
5.83711316 15.03743657 1.13461062
3.31651144 4.38977024 1.09784782
5.23558947 4.42750273 7.09583243
3.46365913 18.33291286 6.95792721
3.51785870 17.29164489 6.92088675
6.13599398 17.06217990 7.80347668
2.89207134 17.23199865 4.25414756
4.29418116 17.22234861 9.52015805
0.99682586 16.92712312 5.87386157
3.38884198 20.06508970 7.07166154
4.40700674 19.84950853 5.80850054
--------------------------------------------------------------------------------------------------------
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 810213. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9198. 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 2348
Maximum index for augmentation-charges 4212 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) : 0.2096821E+04 (-0.1159969E+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 = 22047.83780680
-Hartree energ DENC = -36230.63702624
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.78889899
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.02481201
eigenvalues EBANDS = -530.28068109
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2096.82116335 eV
energy without entropy = 2096.79635134 energy(sigma->0) = 2096.81289268
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2140
total energy-change (2. order) :-0.2235996E+04 (-0.2148448E+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 = 22047.83780680
-Hartree energ DENC = -36230.63702624
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.78889899
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00559688
eigenvalues EBANDS = -2766.25754260
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.17491328 eV
energy without entropy = -139.18051016 energy(sigma->0) = -139.17677890
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.3225725E+03 (-0.3188600E+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 = 22047.83780680
-Hartree energ DENC = -36230.63702624
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.78889899
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01425789
eigenvalues EBANDS = -3088.83865407
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -461.74736374 eV
energy without entropy = -461.76162164 energy(sigma->0) = -461.75211637
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.1373369E+02 (-0.1343757E+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 = 22047.83780680
-Hartree energ DENC = -36230.63702624
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.78889899
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02005551
eigenvalues EBANDS = -3102.53802935
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.48105242 eV
energy without entropy = -475.46099691 energy(sigma->0) = -475.47436725
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2120
total energy-change (2. order) :-0.5483654E+00 (-0.5479457E+00)
number of electron 325.9999604 magnetization
augmentation part 12.3541468 magnetization
Broyden mixing:
rms(total) = 0.43421E+01 rms(broyden)= 0.43391E+01
rms(prec ) = 0.45483E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22047.83780680
-Hartree energ DENC = -36230.63702624
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.78889899
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02367586
eigenvalues EBANDS = -3103.08277442
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -476.02941784 eV
energy without entropy = -476.00574198 energy(sigma->0) = -476.02152589
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) : 0.1879389E+02 (-0.1975658E+02)
number of electron 325.9999691 magnetization
augmentation part 7.8824946 magnetization
Broyden mixing:
rms(total) = 0.41150E+01 rms(broyden)= 0.41130E+01
rms(prec ) = 0.45142E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5391
0.5391
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22047.83780680
-Hartree energ DENC = -36616.98686778
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.13235895
PAW double counting = 19964.23190805 -19295.86475992
entropy T*S EENTRO = 0.02049496
eigenvalues EBANDS = -2718.48834423
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -457.23552897 eV
energy without entropy = -457.25602393 energy(sigma->0) = -457.24236062
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1760
total energy-change (2. order) : 0.5154355E+01 (-0.4214846E+01)
number of electron 325.9999641 magnetization
augmentation part 9.6091139 magnetization
Broyden mixing:
rms(total) = 0.22014E+01 rms(broyden)= 0.21988E+01
rms(prec ) = 0.23424E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7624
1.1620 0.3628
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22047.83780680
-Hartree energ DENC = -36656.33122464
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.53779073
PAW double counting = 23589.36547208 -22918.95875601
entropy T*S EENTRO = -0.02036745
eigenvalues EBANDS = -2674.39376942
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -452.08117371 eV
energy without entropy = -452.06080626 energy(sigma->0) = -452.07438456
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) : 0.6717457E+01 (-0.9814946E+00)
number of electron 325.9999640 magnetization
augmentation part 9.2124478 magnetization
Broyden mixing:
rms(total) = 0.10682E+01 rms(broyden)= 0.10623E+01
rms(prec ) = 0.10972E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9195
1.4669 0.9236 0.3678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22047.83780680
-Hartree energ DENC = -36701.16471141
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.38747927
PAW double counting = 29107.84840965 -28438.39682402
entropy T*S EENTRO = -0.04660548
eigenvalues EBANDS = -2626.71114604
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.36371702 eV
energy without entropy = -445.31711154 energy(sigma->0) = -445.34818186
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) : 0.5804535E+00 (-0.4400852E+00)
number of electron 325.9999625 magnetization
augmentation part 9.0122873 magnetization
Broyden mixing:
rms(total) = 0.83429E+00 rms(broyden)= 0.82997E+00
rms(prec ) = 0.86011E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9047
1.5934 0.3809 0.8222 0.8222
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22047.83780680
-Hartree energ DENC = -36728.85282914
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.80348816
PAW double counting = 32676.68671269 -32007.54316430
entropy T*S EENTRO = -0.00106895
eigenvalues EBANDS = -2601.59608300
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.78326353 eV
energy without entropy = -444.78219458 energy(sigma->0) = -444.78290721
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) : 0.3441056E+00 (-0.3336290E+00)
number of electron 325.9999640 magnetization
augmentation part 9.3386088 magnetization
Broyden mixing:
rms(total) = 0.38094E+00 rms(broyden)= 0.37447E+00
rms(prec ) = 0.43136E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0032
2.1871 0.9219 0.9219 0.3890 0.5962
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22047.83780680
-Hartree energ DENC = -36744.04214738
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.04738958
PAW double counting = 33726.09799872 -33056.82530962
entropy T*S EENTRO = -0.06648181
eigenvalues EBANDS = -2587.37028841
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.43915791 eV
energy without entropy = -444.37267610 energy(sigma->0) = -444.41699731
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) :-0.2338743E+00 (-0.2011776E+00)
number of electron 325.9999635 magnetization
augmentation part 8.9674274 magnetization
Broyden mixing:
rms(total) = 0.51847E+00 rms(broyden)= 0.51400E+00
rms(prec ) = 0.55065E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0126
2.2914 1.3649 0.9919 0.4036 0.5120 0.5120
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22047.83780680
-Hartree energ DENC = -36756.00474381
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.07479238
PAW double counting = 35177.01593655 -34507.82915428
entropy T*S EENTRO = 0.00829039
eigenvalues EBANDS = -2577.65783441
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.67303218 eV
energy without entropy = -444.68132256 energy(sigma->0) = -444.67579564
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) : 0.3085828E+00 (-0.1810390E-01)
number of electron 325.9999636 magnetization
augmentation part 9.0516265 magnetization
Broyden mixing:
rms(total) = 0.20967E+00 rms(broyden)= 0.20946E+00
rms(prec ) = 0.22515E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0481
2.0981 2.0981 0.7869 0.7869 0.3981 0.5842 0.5842
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22047.83780680
-Hartree energ DENC = -36760.33790349
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.26151650
PAW double counting = 35176.97146248 -34507.56093393
entropy T*S EENTRO = -0.02687074
eigenvalues EBANDS = -2573.39140124
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.36444941 eV
energy without entropy = -444.33757868 energy(sigma->0) = -444.35549250
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) :-0.2817317E-01 (-0.5559316E-01)
number of electron 325.9999637 magnetization
augmentation part 9.2523511 magnetization
Broyden mixing:
rms(total) = 0.25277E+00 rms(broyden)= 0.24913E+00
rms(prec ) = 0.27608E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0401
2.3376 1.8601 0.9196 0.9196 0.7290 0.3948 0.5802 0.5802
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22047.83780680
-Hartree energ DENC = -36760.58822999
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.14718453
PAW double counting = 34981.07427414 -34311.48305498
entropy T*S EENTRO = -0.05039210
eigenvalues EBANDS = -2573.21208519
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39262259 eV
energy without entropy = -444.34223048 energy(sigma->0) = -444.37582522
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) : 0.1371855E-01 (-0.1533494E-01)
number of electron 325.9999635 magnetization
augmentation part 9.0969991 magnetization
Broyden mixing:
rms(total) = 0.12209E+00 rms(broyden)= 0.11866E+00
rms(prec ) = 0.13004E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0689
2.3308 2.3308 0.9651 0.9651 0.7869 0.7869 0.3937 0.5305 0.5305
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22047.83780680
-Hartree energ DENC = -36760.45254414
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.33359570
PAW double counting = 35031.14333629 -34361.61078504
entropy T*S EENTRO = -0.02741373
eigenvalues EBANDS = -2573.48477412
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.37890403 eV
energy without entropy = -444.35149031 energy(sigma->0) = -444.36976612
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) :-0.1884161E-02 (-0.6707474E-02)
number of electron 325.9999636 magnetization
augmentation part 9.1423584 magnetization
Broyden mixing:
rms(total) = 0.16601E-01 rms(broyden)= 0.15717E-01
rms(prec ) = 0.18682E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1140
2.4390 2.4390 1.4431 0.9530 0.8400 0.8400 0.7151 0.3938 0.5384 0.5384
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22047.83780680
-Hartree energ DENC = -36761.36597549
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.32406219
PAW double counting = 34953.72727848 -34284.16606906
entropy T*S EENTRO = -0.01946628
eigenvalues EBANDS = -2572.60029905
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.38078819 eV
energy without entropy = -444.36132191 energy(sigma->0) = -444.37429943
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.5669827E-02 (-0.2522309E-03)
number of electron 325.9999635 magnetization
augmentation part 9.1245874 magnetization
Broyden mixing:
rms(total) = 0.53649E-01 rms(broyden)= 0.53505E-01
rms(prec ) = 0.59090E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1223
2.6761 2.2828 1.7090 0.8720 0.8720 0.8845 0.8845 0.3937 0.6982 0.5363
0.5363
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22047.83780680
-Hartree energ DENC = -36761.88872957
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.36961555
PAW double counting = 34937.15690068 -34267.59321311
entropy T*S EENTRO = -0.02301661
eigenvalues EBANDS = -2572.12769596
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.38645802 eV
energy without entropy = -444.36344141 energy(sigma->0) = -444.37878582
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) : 0.7335395E-03 (-0.1622094E-03)
number of electron 325.9999636 magnetization
augmentation part 9.1413664 magnetization
Broyden mixing:
rms(total) = 0.11925E-01 rms(broyden)= 0.11418E-01
rms(prec ) = 0.13158E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1465
2.9753 2.4377 1.9830 0.9338 0.9338 0.9214 0.3937 0.7027 0.7046 0.7046
0.5334 0.5334
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22047.83780680
-Hartree energ DENC = -36762.73409162
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.38161132
PAW double counting = 34924.74094484 -34255.16847815
entropy T*S EENTRO = -0.01971635
eigenvalues EBANDS = -2571.30567553
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.38572448 eV
energy without entropy = -444.36600813 energy(sigma->0) = -444.37915237
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.3301498E-02 (-0.7730201E-04)
number of electron 325.9999636 magnetization
augmentation part 9.1447304 magnetization
Broyden mixing:
rms(total) = 0.67755E-02 rms(broyden)= 0.66865E-02
rms(prec ) = 0.78654E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2088
3.2982 2.4073 2.2415 1.0159 1.0159 1.0566 1.0566 0.7448 0.7448 0.3937
0.6682 0.5351 0.5351
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22047.83780680
-Hartree energ DENC = -36763.34884082
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.39020317
PAW double counting = 34913.72820240 -34244.15562401
entropy T*S EENTRO = -0.01943773
eigenvalues EBANDS = -2570.70321001
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.38902598 eV
energy without entropy = -444.36958825 energy(sigma->0) = -444.38254674
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.2782502E-02 (-0.4650833E-04)
number of electron 325.9999636 magnetization
augmentation part 9.1548381 magnetization
Broyden mixing:
rms(total) = 0.19318E-01 rms(broyden)= 0.19150E-01
rms(prec ) = 0.21401E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2351
3.3744 2.4819 2.4819 1.2910 1.2910 0.9275 0.9275 0.3937 0.5358 0.5358
0.8952 0.7461 0.7461 0.6631
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22047.83780680
-Hartree energ DENC = -36764.12003241
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.39224815
PAW double counting = 34914.74973041 -34245.18085282
entropy T*S EENTRO = -0.01896335
eigenvalues EBANDS = -2569.93361947
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39180848 eV
energy without entropy = -444.37284514 energy(sigma->0) = -444.38548737
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.9054439E-03 (-0.2481158E-04)
number of electron 325.9999636 magnetization
augmentation part 9.1508395 magnetization
Broyden mixing:
rms(total) = 0.87395E-02 rms(broyden)= 0.87193E-02
rms(prec ) = 0.98855E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2835
3.9140 2.4514 2.4514 1.3062 1.3062 1.0350 1.0350 1.0587 1.0587 0.3937
0.5358 0.5358 0.7491 0.7491 0.6727
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22047.83780680
-Hartree energ DENC = -36764.52078836
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.40152929
PAW double counting = 34924.88099720 -34255.31587813
entropy T*S EENTRO = -0.01894664
eigenvalues EBANDS = -2569.53930831
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39271393 eV
energy without entropy = -444.37376729 energy(sigma->0) = -444.38639838
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.7275526E-03 (-0.1084055E-04)
number of electron 325.9999636 magnetization
augmentation part 9.1489007 magnetization
Broyden mixing:
rms(total) = 0.45691E-02 rms(broyden)= 0.45350E-02
rms(prec ) = 0.51684E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3125
3.7856 2.9783 2.4558 1.9316 1.2018 1.2018 0.9185 0.9185 0.9942 0.9942
0.3937 0.5357 0.5357 0.6721 0.7415 0.7415
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22047.83780680
-Hartree energ DENC = -36764.72807195
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.40495416
PAW double counting = 34926.67260782 -34257.10674790
entropy T*S EENTRO = -0.01907778
eigenvalues EBANDS = -2569.33678683
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39344148 eV
energy without entropy = -444.37436370 energy(sigma->0) = -444.38708222
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1656
total energy-change (2. order) :-0.3388317E-03 (-0.3421223E-05)
number of electron 325.9999636 magnetization
augmentation part 9.1474145 magnetization
Broyden mixing:
rms(total) = 0.18443E-02 rms(broyden)= 0.17915E-02
rms(prec ) = 0.20547E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3288
4.4601 2.8124 2.5691 1.9626 1.0423 1.0423 1.1083 1.1083 0.9667 0.9667
0.3937 0.5357 0.5357 0.9180 0.7491 0.7491 0.6695
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22047.83780680
-Hartree energ DENC = -36764.81289180
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.40556732
PAW double counting = 34928.24539391 -34258.67930303
entropy T*S EENTRO = -0.01919149
eigenvalues EBANDS = -2569.25303622
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39378031 eV
energy without entropy = -444.37458881 energy(sigma->0) = -444.38738314
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1400
total energy-change (2. order) :-0.2269640E-03 (-0.1861425E-05)
number of electron 325.9999636 magnetization
augmentation part 9.1459592 magnetization
Broyden mixing:
rms(total) = 0.20492E-02 rms(broyden)= 0.20071E-02
rms(prec ) = 0.21850E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4086
5.4345 2.7714 2.3489 2.3489 1.3883 1.3883 1.2062 1.2062 0.9546 0.9546
0.3937 0.5357 0.5357 0.9467 0.7463 0.7463 0.6725 0.7758
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22047.83780680
-Hartree energ DENC = -36764.87783631
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.40728415
PAW double counting = 34928.75172996 -34259.18646671
entropy T*S EENTRO = -0.01935315
eigenvalues EBANDS = -2569.18904623
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39400727 eV
energy without entropy = -444.37465412 energy(sigma->0) = -444.38755622
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1640
total energy-change (2. order) :-0.1443434E-03 (-0.2976824E-05)
number of electron 325.9999636 magnetization
augmentation part 9.1460326 magnetization
Broyden mixing:
rms(total) = 0.18593E-02 rms(broyden)= 0.18573E-02
rms(prec ) = 0.20300E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4195
6.0507 2.7443 2.2860 2.2860 1.4929 1.4929 1.0348 1.0348 1.2646 0.3937
0.5357 0.5357 0.9596 0.9596 0.8658 0.8658 0.7478 0.7478 0.6710
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22047.83780680
-Hartree energ DENC = -36764.88426796
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.40486683
PAW double counting = 34926.55140597 -34256.98613156
entropy T*S EENTRO = -0.01936240
eigenvalues EBANDS = -2569.18034351
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39415162 eV
energy without entropy = -444.37478922 energy(sigma->0) = -444.38769749
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1040
total energy-change (2. order) :-0.1952444E-04 (-0.6434124E-06)
number of electron 325.9999636 magnetization
augmentation part 9.1466281 magnetization
Broyden mixing:
rms(total) = 0.62756E-03 rms(broyden)= 0.61830E-03
rms(prec ) = 0.67675E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4726
6.8177 2.9190 2.4196 2.4196 2.0875 1.1181 1.1181 1.2110 1.2110 0.9204
0.9204 0.3937 0.5357 0.5357 0.9176 0.9176 0.7456 0.7456 0.6712 0.8271
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22047.83780680
-Hartree energ DENC = -36764.89369536
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.40411358
PAW double counting = 34926.12096690 -34256.55487000
entropy T*S EENTRO = -0.01930221
eigenvalues EBANDS = -2569.17106505
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39417114 eV
energy without entropy = -444.37486893 energy(sigma->0) = -444.38773707
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1264
total energy-change (2. order) :-0.3683015E-04 (-0.1338124E-05)
number of electron 325.9999636 magnetization
augmentation part 9.1465775 magnetization
Broyden mixing:
rms(total) = 0.66541E-03 rms(broyden)= 0.66487E-03
rms(prec ) = 0.74518E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4466
7.0384 2.9594 2.2982 2.2982 2.3044 0.9747 0.9747 1.1683 1.1683 0.9993
0.9993 0.3937 0.5357 0.5357 0.8987 0.8987 0.8825 0.8825 0.7482 0.7482
0.6706
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22047.83780680
-Hartree energ DENC = -36764.90469883
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.40403378
PAW double counting = 34926.35387768 -34256.78736646
entropy T*S EENTRO = -0.01931616
eigenvalues EBANDS = -2569.16041899
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39420797 eV
energy without entropy = -444.37489182 energy(sigma->0) = -444.38776925
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.7402992E-05 (-0.1210825E-06)
number of electron 325.9999636 magnetization
augmentation part 9.1465775 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22047.83780680
-Hartree energ DENC = -36764.91223280
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.40408864
PAW double counting = 34926.58659697 -34257.02033604
entropy T*S EENTRO = -0.01930997
eigenvalues EBANDS = -2569.15270319
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39421537 eV
energy without entropy = -444.37490540 energy(sigma->0) = -444.38777872
--------------------------------------------------------------------------------------------------------
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 -89.7425 7 -89.4640 8 -89.9370 9 -89.4642 10 -89.9295
11 -90.5337 12 -89.5654 13 -89.6075 14 -89.5722 15 -89.6488
16 -89.7254 17 -89.7300 18 -89.5751 19 -89.9286 20 -89.5855
21 -89.9380 22 -89.5881 23 -89.6423 24 -89.5906 25 -89.6043
26 -89.8651 27 -89.7144 28 -89.4401 29 -89.9375 30 -89.4581
31 -89.9290 32 -89.5689 33 -89.6067 34 -89.5691 35 -89.6471
36 -89.6740 37 -89.8466 38 -89.5986 39 -89.9261 40 -89.6064
41 -89.9351 42 -90.4744 43 -76.5714 44 -76.5914 45 -76.7298
46 -76.7351 47 -76.5160 48 -76.3361 49 -76.7333 50 -76.7328
51 -76.2904 52 -76.5383 53 -76.7282 54 -76.7334 55 -76.5671
56 -76.5316 57 -76.7348 58 -76.7277 59 -39.7994 60 -40.0394
61 -40.0707 62 -39.7437 63 -40.2694 64 -40.0684 65 -40.0407
66 -40.1427 67 -39.7144 68 -40.0435 69 -40.0692 70 -39.7318
71 -40.0686 72 -40.0370 73 -38.5442 74 -68.3768 75 -80.8105
76 -80.5654 77 -80.5741 78 -81.0169 79 -79.9318 80 -79.6676
E-fermi : -0.5614 XC(G=0): -5.5568 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
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k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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3 -24.6238 2.00000
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k-point 3 : 0.0000 0.0000 0.5000
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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 28005.13726-33457.17272 27499.80771 90.71796 -97.20065 -146.93336
Hartree 32439.99639-27188.29818 31513.46674 80.00225 -99.46307 -92.53735
E(xc) -1327.94979 -1329.53068 -1327.35824 0.09047 0.00609 -0.20326
Local -64695.25971 56367.59106-63239.98562 -184.10562 201.16494 216.16120
n-local 896.84195 907.47007 909.49131 -2.50598 1.62383 0.21729
augment -25.91581 -17.46173 -26.35124 1.32723 -0.88768 5.17630
Kinetic 4559.43827 4555.32329 4506.56130 14.19147 -5.85256 16.73822
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1547765 -17.5222422 -19.8113884 -0.2822175 -0.6091014 -1.3809683
in kB -2.4031737 -13.3476940 -15.0914677 -0.2149812 -0.4639874 -1.0519626
external PRESSURE = -10.2807785 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
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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0.197E+03 -.744E+03 0.527E+02 -.237E+03 0.756E+03 -.470E+02 0.401E+02 -.122E+02 -.573E+01 0.191E-02 0.604E-02 0.155E-02
0.157E+03 -.754E+03 -.200E+03 -.166E+03 0.763E+03 0.212E+03 0.924E+01 -.867E+01 -.115E+02 0.114E-01 -.263E-03 -.121E-01
-.189E+03 -.688E+03 0.250E+03 0.200E+03 0.688E+03 -.263E+03 -.103E+02 -.125E+00 0.127E+02 -.862E-02 0.391E-02 0.113E-01
-----------------------------------------------------------------------------------------------
-.703E+02 0.223E+01 0.601E+01 -.142E-12 0.114E-11 -.227E-12 0.703E+02 -.229E+01 -.601E+01 0.531E-02 0.654E-01 -.266E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50069 7.77582 0.68528 -0.000124 -0.000765 0.008424
6.50173 9.75566 4.82063 -0.004376 -0.009002 0.002918
0.75250 7.77370 2.09336 -0.002000 -0.003018 -0.006188
0.75254 9.70428 3.44729 -0.006846 -0.019241 0.001125
6.55032 13.69750 4.72248 -0.012558 -0.007539 -0.007915
0.78866 13.60482 3.33695 0.011392 0.005256 0.020878
6.51753 11.61127 0.70198 -0.007657 -0.011209 0.000013
6.47386 5.80348 4.79098 0.000482 -0.000005 -0.000223
0.76089 11.60604 2.09170 0.013354 -0.006601 0.013151
0.72596 5.78530 3.40488 0.000227 0.003818 -0.002299
2.57796 16.61988 5.69304 0.016255 0.005941 0.047359
6.50300 7.79010 6.11789 0.000819 -0.001951 -0.002642
6.50861 9.71408 10.17612 -0.001170 -0.022578 -0.000619
0.75636 7.79925 7.51562 -0.001376 -0.008782 -0.006369
0.76040 9.77573 8.80191 0.004880 -0.009013 0.000279
6.52053 13.60651 10.28605 0.006914 -0.010299 -0.007576
0.77172 13.70550 8.92786 0.004741 0.013067 -0.013616
6.51383 11.75061 6.10005 -0.003621 -0.007208 0.010564
6.47409 5.78418 10.21523 0.001553 0.008268 0.004931
0.75709 11.77042 7.51312 -0.000296 0.010139 0.007755
0.72752 5.80546 8.83166 -0.000483 -0.001392 0.002193
2.66766 7.77292 0.68553 0.007046 0.000657 0.008730
2.67116 9.75030 4.81544 0.001780 -0.002163 -0.002654
4.58411 7.77427 2.09209 0.003649 0.002879 -0.001905
4.58886 9.70716 3.44391 0.009036 -0.013081 -0.005667
2.71660 13.64604 4.68958 0.005575 -0.032471 -0.008567
4.64573 13.61442 3.33752 -0.027523 0.004744 0.022691
2.67988 11.59849 0.72261 0.007486 -0.000801 -0.014605
2.64237 5.80115 4.79006 0.004316 -0.005357 -0.001818
4.60761 11.61239 2.08819 -0.012563 0.008237 0.027312
4.55790 5.78611 3.40438 0.004457 0.006350 -0.003666
2.67049 7.78767 6.11529 0.001149 -0.011159 0.003821
2.67367 9.71152 10.17985 0.000113 -0.012672 0.004096
4.58599 7.79205 7.51389 0.003723 -0.008846 -0.002661
4.59093 9.76180 8.80552 -0.002866 -0.007815 0.003741
2.67429 13.58587 10.30966 0.004883 0.003739 -0.003551
4.58330 13.63831 8.94490 -0.008047 -0.000130 0.001841
2.67322 11.73366 6.10795 0.006917 0.015672 0.000599
2.64228 5.78266 10.21644 0.001399 0.002637 0.005390
4.59511 11.74163 7.50308 0.001800 0.006426 0.007705
4.55772 5.80256 8.83173 0.002367 -0.005775 0.002204
4.59556 16.65758 8.05691 -0.032577 0.014379 -0.080706
2.73200 15.00256 5.63390 0.034632 0.002737 -0.005379
0.85240 14.93403 2.30242 -0.004630 -0.006132 0.002197
2.55925 4.50328 5.86654 -0.000744 -0.001357 0.001790
0.64175 4.47640 2.34126 0.000450 0.002384 0.001326
2.77398 14.91052 0.50581 0.009973 -0.006988 0.007481
0.91711 15.14229 8.11282 0.038112 -0.086724 0.035797
2.55831 4.47582 0.44491 -0.000259 -0.001588 -0.001040
0.64389 4.51501 7.74608 -0.000837 0.001562 0.000854
6.49943 15.06103 5.66204 -0.018928 -0.011078 -0.014776
4.70480 14.93263 2.29278 0.001662 -0.009665 0.000491
6.38988 4.50688 5.86896 0.000273 0.000850 0.000515
4.47467 4.47698 2.34093 0.000691 0.003091 0.002093
6.60293 14.93564 0.48102 -0.005225 -0.001765 0.002286
4.54590 15.03376 8.06423 -0.024138 -0.036628 -0.009713
6.39046 4.47750 0.44414 0.001138 0.004846 -0.002750
4.47454 4.51136 7.74744 -0.000528 -0.004533 0.000542
0.08853 15.02567 1.64764 -0.004770 0.007181 0.005310
7.15043 4.42438 6.52123 0.003294 0.000188 0.001279
1.40003 4.38889 1.68871 0.002648 0.001825 0.000890
2.00759 15.03126 1.15149 -0.000953 -0.009729 -0.004447
0.16213 15.75002 8.00410 -0.115104 0.044624 0.005356
7.14839 4.39099 1.09744 0.001041 0.001817 -0.001296
1.40502 4.42828 7.09499 0.002869 0.002091 0.000410
7.20887 15.73646 5.61914 -0.017783 0.001194 -0.013319
3.92985 15.02905 1.65043 0.002202 0.003009 0.008263
3.31938 4.41949 6.51888 0.003099 0.002231 0.001927
5.23267 4.39067 1.68788 0.001480 0.000689 0.000666
5.83711 15.03744 1.13461 0.001578 0.006003 -0.001216
3.31651 4.38977 1.09785 0.001761 0.000644 -0.000146
5.23559 4.42750 7.09583 0.002831 -0.000630 -0.000520
3.46366 18.33291 6.95793 -0.006569 -0.004044 -0.005058
3.51786 17.29164 6.92089 -0.014410 -0.008984 0.032746
6.13599 17.06218 7.80348 -0.005948 -0.000039 0.013306
2.89207 17.23200 4.25415 0.054819 -0.003942 -0.029297
4.29418 17.22235 9.52016 -0.004724 -0.004365 0.010438
0.99683 16.92712 5.87386 0.014459 0.029603 -0.025399
3.38884 20.06509 7.07166 0.029043 0.039376 -0.040458
4.40701 19.84951 5.80850 0.015260 0.148909 -0.015621
-----------------------------------------------------------------------------------
total drift: 0.037226 0.006071 -0.011383
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.3942153747 eV
energy without entropy= -444.3749054047 energy(sigma->0) = -444.38777872
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.705
2 0.723 0.925 0.061 1.710
3 0.724 0.925 0.057 1.706
4 0.723 0.932 0.062 1.718
5 0.704 0.926 0.164 1.794
6 0.709 0.929 0.151 1.789
7 0.725 0.941 0.060 1.726
8 0.706 0.915 0.148 1.769
9 0.725 0.942 0.060 1.727
10 0.706 0.917 0.148 1.771
11 0.628 0.955 0.484 2.067
12 0.725 0.926 0.057 1.708
13 0.723 0.931 0.062 1.716
14 0.725 0.925 0.057 1.707
15 0.724 0.923 0.060 1.707
16 0.709 0.930 0.151 1.790
17 0.705 0.924 0.163 1.791
18 0.725 0.921 0.056 1.702
19 0.706 0.917 0.148 1.771
20 0.726 0.917 0.055 1.698
21 0.706 0.915 0.148 1.769
22 0.724 0.925 0.057 1.706
23 0.723 0.926 0.061 1.710
24 0.724 0.925 0.057 1.705
25 0.723 0.931 0.062 1.716
26 0.704 0.919 0.165 1.789
27 0.710 0.927 0.151 1.788
28 0.725 0.943 0.060 1.728
29 0.706 0.915 0.148 1.770
30 0.725 0.940 0.059 1.724
31 0.706 0.917 0.148 1.771
32 0.725 0.927 0.057 1.709
33 0.723 0.931 0.062 1.716
34 0.725 0.927 0.057 1.709
35 0.723 0.925 0.061 1.709
36 0.709 0.932 0.152 1.794
37 0.704 0.921 0.167 1.792
38 0.724 0.922 0.056 1.702
39 0.706 0.917 0.148 1.772
40 0.724 0.921 0.056 1.701
41 0.706 0.916 0.148 1.770
42 0.628 0.956 0.487 2.071
43 1.236 2.976 0.005 4.217
44 1.247 2.934 0.009 4.190
45 1.247 2.932 0.009 4.188
46 1.247 2.931 0.009 4.187
47 1.247 2.936 0.009 4.192
48 1.245 2.942 0.010 4.197
49 1.247 2.931 0.009 4.188
50 1.247 2.932 0.009 4.188
51 1.244 2.942 0.010 4.196
52 1.247 2.935 0.009 4.191
53 1.247 2.932 0.009 4.188
54 1.247 2.931 0.009 4.187
55 1.247 2.933 0.009 4.190
56 1.235 2.979 0.005 4.219
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 0.137 0.006 0.000 0.143
63 0.148 0.006 0.000 0.155
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.146 0.006 0.000 0.152
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 0.143
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.144 0.004 0.000 0.149
74 0.959 2.264 0.008 3.231
75 1.472 3.753 0.005 5.230
76 1.474 3.750 0.006 5.230
77 1.474 3.750 0.006 5.230
78 1.471 3.756 0.005 5.232
79 1.503 3.557 0.004 5.064
80 1.505 3.545 0.004 5.054
--------------------------------------------------
tot 61.82 110.41 5.01 177.25
total amount of memory used by VASP MPI-rank0 810213. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9198. 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): 751.877
User time (sec): 750.046
System time (sec): 1.832
Elapsed time (sec): 751.937
Maximum memory used (kb): 1577924.
Average memory used (kb): N/A
Minor page faults: 162843
Major page faults: 0
Voluntary context switches: 8147