./iterations/neb0_image02_iter34_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 15:50:32
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 25 2.36 4 2.36 18 2.37
3 0.098 0.307 0.193- 4 2.36 1 2.38 22 2.38 10 2.38
4 0.098 0.383 0.318- 9 2.34 2 2.36 3 2.36 23 2.36
5 0.855 0.541 0.435- 51 1.66 6 2.36 27 2.36 18 2.39
6 0.104 0.537 0.308- 44 1.69 5 2.36 26 2.36 9 2.36
7 0.849 0.458 0.065- 13 2.34 30 2.36 16 2.36 9 2.37
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 28 2.36 6 2.36 7 2.37
10 0.095 0.228 0.314- 46 1.69 8 2.36 29 2.36 3 2.38
11 0.337 0.657 0.524- 76 1.59 78 1.62 43 1.62 74 1.68
12 0.848 0.308 0.564- 2 2.36 34 2.37 14 2.37 8 2.39
13 0.849 0.383 0.939- 7 2.34 35 2.36 1 2.36 15 2.36
14 0.098 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 2.38
16 0.849 0.537 0.949- 55 1.69 17 2.35 37 2.36 7 2.36
17 0.099 0.541 0.823- 48 1.66 16 2.35 36 2.35 20 2.39
18 0.850 0.464 0.563- 2 2.37 20 2.38 40 2.38 5 2.39
19 0.845 0.228 0.943- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.099 0.465 0.693- 18 2.38 15 2.38 38 2.38 17 2.39
21 0.095 0.229 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.348 0.307 0.063- 33 2.36 24 2.38 3 2.38 39 2.38
23 0.349 0.385 0.444- 25 2.36 32 2.36 4 2.36 38 2.38
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 24 2.36 23 2.36
26 0.355 0.540 0.433- 43 1.65 27 2.35 6 2.36 38 2.38
27 0.605 0.538 0.308- 52 1.68 26 2.35 5 2.36 30 2.36
28 0.350 0.458 0.066- 33 2.34 36 2.35 9 2.36 30 2.36
29 0.345 0.229 0.442- 45 1.69 31 2.36 10 2.36 32 2.39
30 0.600 0.458 0.194- 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 2.36 14 2.37 34 2.37 29 2.39
33 0.349 0.383 0.939- 28 2.34 22 2.36 15 2.36 35 2.36
34 0.598 0.308 0.693- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.599 0.386 0.812- 13 2.36 34 2.36 33 2.36 40 2.37
36 0.348 0.537 0.950- 47 1.68 37 2.35 28 2.35 17 2.35
37 0.597 0.539 0.824- 56 1.65 36 2.35 16 2.36 40 2.38
38 0.349 0.464 0.563- 23 2.38 40 2.38 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 0.693- 35 2.37 38 2.38 18 2.38 37 2.38
41 0.595 0.229 0.815- 58 1.69 19 2.36 39 2.36 34 2.39
42 0.602 0.658 0.742- 77 1.60 75 1.62 56 1.63 74 1.68
43 0.361 0.593 0.519- 11 1.62 26 1.65
44 0.112 0.590 0.212- 59 1.01 6 1.69
45 0.334 0.178 0.541- 68 1.01 29 1.69
46 0.083 0.177 0.216- 61 1.00 10 1.69
47 0.362 0.589 0.046- 62 1.01 36 1.68
48 0.121 0.598 0.747- 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 0.589 0.211- 67 1.01 27 1.68
53 0.834 0.178 0.542- 60 1.01 8 1.69
54 0.584 0.177 0.216- 69 1.00 31 1.69
55 0.862 0.589 0.044- 70 1.01 16 1.69
56 0.593 0.594 0.743- 42 1.63 37 1.65
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.584 0.178 0.715- 72 1.01 41 1.69
59 0.012 0.593 0.152- 44 1.01
60 0.933 0.175 0.602- 53 1.01
61 0.182 0.173 0.156- 46 1.00
62 0.262 0.593 0.106- 47 1.01
63 0.024 0.622 0.737- 48 0.98
64 0.933 0.173 0.101- 57 1.00
65 0.183 0.175 0.655- 50 1.01
66 0.943 0.621 0.520- 51 0.98
67 0.513 0.593 0.151- 52 1.01
68 0.433 0.174 0.602- 45 1.01
69 0.683 0.173 0.156- 54 1.00
70 0.762 0.594 0.105- 55 1.01
71 0.433 0.173 0.101- 49 1.00
72 0.683 0.175 0.655- 58 1.01
73 0.456 0.724 0.640- 74 1.04
74 0.462 0.683 0.637- 73 1.04 11 1.68 42 1.68
75 0.805 0.674 0.722- 42 1.62
76 0.377 0.680 0.390- 11 1.59
77 0.560 0.681 0.877- 42 1.60
78 0.132 0.670 0.545- 11 1.62
79 0.435 0.792 0.659- 80 1.65
80 0.571 0.780 0.545- 79 1.65
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)
0.848112710 0.306895240 0.063236900
0.848397100 0.385098800 0.444663180
0.097996710 0.306844700 0.192990750
0.098222480 0.383036890 0.317940830
0.854604330 0.540992330 0.435495930
0.103717980 0.537362950 0.308477540
0.849130990 0.458250490 0.065140670
0.844590540 0.229084670 0.442025790
0.099445760 0.458301810 0.192931930
0.094520970 0.228389010 0.314156660
0.337368560 0.656969110 0.524437890
0.848367340 0.307505820 0.564456270
0.849146730 0.383341820 0.938985300
0.098337140 0.307776500 0.693463180
0.099245340 0.385806630 0.812294860
0.849004470 0.537113100 0.948529850
0.099075010 0.541162300 0.823144880
0.849953830 0.463986990 0.562521830
0.844651140 0.228324200 0.942650260
0.098835180 0.464702710 0.693164130
0.094665420 0.229141000 0.815004540
0.347995620 0.306872630 0.063276990
0.348680610 0.384927990 0.444283880
0.598061970 0.306848440 0.192851190
0.598835180 0.382974550 0.317824970
0.355141560 0.539561200 0.433491510
0.605404380 0.537752890 0.308356180
0.349836260 0.458143010 0.066023300
0.344645250 0.228928950 0.441928420
0.600104880 0.458447090 0.193555520
0.594620920 0.228416300 0.314037680
0.348198250 0.307334290 0.564420330
0.349014700 0.383396870 0.939381170
0.598273620 0.307665350 0.693298620
0.599025450 0.385609330 0.812397130
0.347825360 0.536678770 0.950086890
0.596712770 0.539283400 0.824185800
0.349341320 0.463695990 0.563258160
0.344571010 0.228300640 0.942747040
0.599875710 0.464110930 0.692550550
0.594587100 0.229082260 0.815040340
0.601829330 0.658437230 0.742276580
0.361351840 0.593311310 0.518801000
0.111633480 0.589620670 0.212271440
0.333682440 0.177712390 0.541359930
0.083447420 0.176717290 0.215997090
0.361867060 0.588680710 0.046310920
0.121272540 0.597694980 0.747082020
0.333511210 0.176697260 0.041079930
0.083701470 0.178220460 0.714759100
0.847696160 0.595080000 0.521689120
0.613928160 0.589372580 0.210860790
0.833577560 0.177937700 0.541630060
0.583666180 0.176728200 0.215912320
0.862057890 0.589338190 0.044472580
0.592638720 0.594238540 0.742584500
0.833692650 0.176748370 0.041051550
0.583588180 0.178132730 0.714881740
0.011821620 0.593239150 0.151824290
0.932884990 0.174665380 0.601803950
0.182497020 0.173248230 0.155844280
0.261781580 0.593315830 0.106032660
0.024386860 0.622472600 0.736535930
0.932641440 0.173332830 0.101330060
0.183103510 0.174808920 0.654719390
0.942513630 0.621082700 0.520310740
0.512898590 0.593310770 0.151426570
0.432883910 0.174423620 0.601594850
0.682642630 0.173279180 0.155683410
0.762115190 0.593535420 0.104824470
0.432547740 0.173254510 0.101263240
0.682972830 0.174798070 0.654787440
0.456152410 0.723872890 0.639759060
0.462096170 0.682760580 0.636835610
0.804561650 0.673732910 0.721543720
0.377059350 0.679815570 0.390271480
0.559549160 0.681027500 0.876747140
0.132054890 0.669602960 0.545122140
0.434588630 0.792329650 0.659019500
0.571004960 0.779738520 0.545241900
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)
0.84811271 0.30689524 0.06323690
0.84839710 0.38509880 0.44466318
0.09799671 0.30684470 0.19299075
0.09822248 0.38303689 0.31794083
0.85460433 0.54099233 0.43549593
0.10371798 0.53736295 0.30847754
0.84913099 0.45825049 0.06514067
0.84459054 0.22908467 0.44202579
0.09944576 0.45830181 0.19293193
0.09452097 0.22838901 0.31415666
0.33736856 0.65696911 0.52443789
0.84836734 0.30750582 0.56445627
0.84914673 0.38334182 0.93898530
0.09833714 0.30777650 0.69346318
0.09924534 0.38580663 0.81229486
0.84900447 0.53711310 0.94852985
0.09907501 0.54116230 0.82314488
0.84995383 0.46398699 0.56252183
0.84465114 0.22832420 0.94265026
0.09883518 0.46470271 0.69316413
0.09466542 0.22914100 0.81500454
0.34799562 0.30687263 0.06327699
0.34868061 0.38492799 0.44428388
0.59806197 0.30684844 0.19285119
0.59883518 0.38297455 0.31782497
0.35514156 0.53956120 0.43349151
0.60540438 0.53775289 0.30835618
0.34983626 0.45814301 0.06602330
0.34464525 0.22892895 0.44192842
0.60010488 0.45844709 0.19355552
0.59462092 0.22841630 0.31403768
0.34819825 0.30733429 0.56442033
0.34901470 0.38339687 0.93938117
0.59827362 0.30766535 0.69329862
0.59902545 0.38560933 0.81239713
0.34782536 0.53667877 0.95008689
0.59671277 0.53928340 0.82418580
0.34934132 0.46369599 0.56325816
0.34457101 0.22830064 0.94274704
0.59987571 0.46411093 0.69255055
0.59458710 0.22908226 0.81504034
0.60182933 0.65843723 0.74227658
0.36135184 0.59331131 0.51880100
0.11163348 0.58962067 0.21227144
0.33368244 0.17771239 0.54135993
0.08344742 0.17671729 0.21599709
0.36186706 0.58868071 0.04631092
0.12127254 0.59769498 0.74708202
0.33351121 0.17669726 0.04107993
0.08370147 0.17822046 0.71475910
0.84769616 0.59508000 0.52168912
0.61392816 0.58937258 0.21086079
0.83357756 0.17793770 0.54163006
0.58366618 0.17672820 0.21591232
0.86205789 0.58933819 0.04447258
0.59263872 0.59423854 0.74258450
0.83369265 0.17674837 0.04105155
0.58358818 0.17813273 0.71488174
0.01182162 0.59323915 0.15182429
0.93288499 0.17466538 0.60180395
0.18249702 0.17324823 0.15584428
0.26178158 0.59331583 0.10603266
0.02438686 0.62247260 0.73653593
0.93264144 0.17333283 0.10133006
0.18310351 0.17480892 0.65471939
0.94251363 0.62108270 0.52031074
0.51289859 0.59331077 0.15142657
0.43288391 0.17442362 0.60159485
0.68264263 0.17327918 0.15568341
0.76211519 0.59353542 0.10482447
0.43254774 0.17325451 0.10126324
0.68297283 0.17479807 0.65478744
0.45615241 0.72387289 0.63975906
0.46209617 0.68276058 0.63683561
0.80456165 0.67373291 0.72154372
0.37705935 0.67981557 0.39027148
0.55954916 0.68102750 0.87674714
0.13205489 0.66960296 0.54512214
0.43458863 0.79232965 0.65901950
0.57100496 0.77973852 0.54524190
position of ions in cartesian coordinates (Angst):
6.49917251 7.77249023 0.68531473
6.50135182 9.75308923 4.81893049
0.75095859 7.77121024 2.09149094
0.75268869 9.70086888 3.44560744
6.54891844 13.70127995 4.71958262
0.79480125 13.60936154 3.34305131
6.50697569 11.60574356 0.70594638
6.47218177 5.80184417 4.79034841
0.76206280 11.60704330 2.09085349
0.72432365 5.78422575 3.40459741
2.58528901 16.63853107 5.68346977
6.50112376 7.78795390 6.11715936
6.50709631 9.70859160 10.17602783
0.75356734 7.79480919 7.51524078
0.76052696 9.77101587 8.80305059
6.50600615 13.60303379 10.27946460
0.75922171 13.70558464 8.92063508
6.51328119 11.75102731 6.09619533
6.47264615 5.78258435 10.21574596
0.75738387 11.76915377 7.51199990
0.72543058 5.80327079 8.83241610
2.66672524 7.77191760 0.68574919
2.67197438 9.74876326 4.81481992
4.58300868 7.77130496 2.08997849
4.58893387 9.69929005 3.44435183
2.72148529 13.66503486 4.69786020
4.63927430 13.61923724 3.34173610
2.68083024 11.60302150 0.71551167
2.64105102 5.79790037 4.78929319
4.59866371 11.61072269 2.09761149
4.55663957 5.78491690 3.40330799
2.66827801 7.78360970 6.11676987
2.67453455 9.70998581 10.18031798
4.58463058 7.79199419 7.51345740
4.59039193 9.76601901 8.80415892
2.66542052 13.59203386 10.29633865
4.57266963 13.65799925 8.93191580
2.67703747 11.74365738 6.10417513
2.64048211 5.78198767 10.21679479
4.59690755 11.75416624 7.50535037
4.55638041 5.80178313 8.83280408
4.61187834 16.67571297 8.04424429
2.76907529 15.02632090 5.62238133
0.85545852 14.93285101 2.30044079
2.55704191 4.50077953 5.86685831
0.63946592 4.47557743 2.34081662
2.77302347 14.90904540 0.50188348
0.92932360 15.13734260 8.09632209
2.55572975 4.47507015 0.44519388
0.64141273 4.51364701 7.74603020
6.49598044 15.07111510 5.65368063
4.70459288 14.92656784 2.28515321
6.38778820 4.50648578 5.86978578
4.47269230 4.47585374 2.33989795
6.60603582 14.92569687 0.48196091
4.54144978 15.04980411 8.04758130
6.38867015 4.47636457 0.44488632
4.47209458 4.51142515 7.74735929
0.09059026 15.02449336 1.64535931
7.14879097 4.42361035 6.52190588
1.39849291 4.38771932 1.68892498
2.00605843 15.02643537 1.14910350
0.18687895 15.76486556 7.98203137
7.14692462 4.38986192 1.09814021
1.40314051 4.42724567 7.09536426
7.22257620 15.72966468 5.63874277
3.93039319 15.02630722 1.64104911
3.31723269 4.41748748 6.51963980
5.23115874 4.38850317 1.68718159
5.84016491 15.03199675 1.13601004
3.31465659 4.38787837 1.09741606
5.23368909 4.42697088 7.09610173
3.49554153 18.33294959 6.93323527
3.54108916 17.29173100 6.90155308
6.16543638 17.06309443 7.81955690
2.88944350 17.21714509 4.22947350
4.28788117 17.24783867 9.50153671
1.01194983 16.95849849 5.90763036
3.33029613 20.06669918 7.14196567
4.37566811 19.74781371 5.90892823
--------------------------------------------------------------------------------------------------------
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 810212. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9197. 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 2347
Maximum index for augmentation-charges 4217 (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) : 0.2097044E+04 (-0.1159913E+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 = 22061.28790004
-Hartree energ DENC = -36244.59501262
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.76573712
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.02656476
eigenvalues EBANDS = -529.52902557
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2097.04351663 eV
energy without entropy = 2097.01695186 energy(sigma->0) = 2097.03466171
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2152
total energy-change (2. order) :-0.2236739E+04 (-0.2149395E+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 = 22061.28790004
-Hartree energ DENC = -36244.59501262
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.76573712
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00575467
eigenvalues EBANDS = -2766.24696996
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.69523787 eV
energy without entropy = -139.70099253 energy(sigma->0) = -139.69715609
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.3223087E+03 (-0.3185010E+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 = 22061.28790004
-Hartree energ DENC = -36244.59501262
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.76573712
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00357531
eigenvalues EBANDS = -3088.55353558
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -462.00398284 eV
energy without entropy = -462.00755815 energy(sigma->0) = -462.00517461
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.1364900E+02 (-0.1346407E+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 = 22061.28790004
-Hartree energ DENC = -36244.59501262
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.76573712
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02923100
eigenvalues EBANDS = -3102.16973166
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.65298524 eV
energy without entropy = -475.62375423 energy(sigma->0) = -475.64324157
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.5043486E+00 (-0.5039518E+00)
number of electron 325.9999774 magnetization
augmentation part 12.3485273 magnetization
Broyden mixing:
rms(total) = 0.43398E+01 rms(broyden)= 0.43367E+01
rms(prec ) = 0.45449E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22061.28790004
-Hartree energ DENC = -36244.59501262
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.76573712
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02976746
eigenvalues EBANDS = -3102.67354378
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -476.15733381 eV
energy without entropy = -476.12756635 energy(sigma->0) = -476.14741132
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) : 0.1965226E+02 (-0.1944227E+02)
number of electron 325.9999820 magnetization
augmentation part 7.8807753 magnetization
Broyden mixing:
rms(total) = 0.40892E+01 rms(broyden)= 0.40874E+01
rms(prec ) = 0.44881E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5430
0.5430
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22061.28790004
-Hartree energ DENC = -36631.86704084
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.05418907
PAW double counting = 19959.56210223 -19291.16825148
entropy T*S EENTRO = 0.01900239
eigenvalues EBANDS = -2716.27484840
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -456.50507279 eV
energy without entropy = -456.52407517 energy(sigma->0) = -456.51140692
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) : 0.4157885E+01 (-0.4286747E+01)
number of electron 325.9999802 magnetization
augmentation part 9.6102103 magnetization
Broyden mixing:
rms(total) = 0.21991E+01 rms(broyden)= 0.21966E+01
rms(prec ) = 0.23410E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7631
1.1622 0.3640
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22061.28790004
-Hartree energ DENC = -36670.45032878
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.46805207
PAW double counting = 23602.16874548 -22931.72669698
entropy T*S EENTRO = -0.02118127
eigenvalues EBANDS = -2673.95555238
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -452.34718761 eV
energy without entropy = -452.32600634 energy(sigma->0) = -452.34012719
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) : 0.6982388E+01 (-0.9799935E+00)
number of electron 325.9999795 magnetization
augmentation part 9.5345987 magnetization
Broyden mixing:
rms(total) = 0.11617E+01 rms(broyden)= 0.11611E+01
rms(prec ) = 0.12676E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0844
0.3943 0.9555 1.9034
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22061.28790004
-Hartree energ DENC = -36716.33879932
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.31834390
PAW double counting = 29095.94150361 -28426.44925503
entropy T*S EENTRO = -0.05383924
eigenvalues EBANDS = -2624.95252750
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.36479934 eV
energy without entropy = -445.31096010 energy(sigma->0) = -445.34685292
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) :-0.1263701E+01 (-0.4664161E+01)
number of electron 325.9999769 magnetization
augmentation part 8.8778216 magnetization
Broyden mixing:
rms(total) = 0.10406E+01 rms(broyden)= 0.10317E+01
rms(prec ) = 0.10816E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8823
1.8750 0.9685 0.3429 0.3429
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22061.28790004
-Hartree energ DENC = -36743.69334060
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.18773900
PAW double counting = 34496.27205031 -33827.74187067
entropy T*S EENTRO = 0.02660997
eigenvalues EBANDS = -2603.84946241
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.62850015 eV
energy without entropy = -446.65511012 energy(sigma->0) = -446.63737014
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) : 0.6842251E+00 (-0.1739658E+00)
number of electron 325.9999772 magnetization
augmentation part 8.8682518 magnetization
Broyden mixing:
rms(total) = 0.91638E+00 rms(broyden)= 0.91607E+00
rms(prec ) = 0.96293E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9871
1.4988 0.4035 1.0482 1.0482 0.9367
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22061.28790004
-Hartree energ DENC = -36744.76562770
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.25163656
PAW double counting = 34576.15401815 -33907.37138767
entropy T*S EENTRO = 0.02874281
eigenvalues EBANDS = -2602.41143143
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.94427504 eV
energy without entropy = -445.97301784 energy(sigma->0) = -445.95385597
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2088
total energy-change (2. order) : 0.1420394E+01 (-0.2329054E+00)
number of electron 325.9999774 magnetization
augmentation part 8.9807583 magnetization
Broyden mixing:
rms(total) = 0.52870E+00 rms(broyden)= 0.52836E+00
rms(prec ) = 0.56811E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1842
2.1188 2.1188 1.0702 0.4059 0.6959 0.6959
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22061.28790004
-Hartree energ DENC = -36743.46581697
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.53815586
PAW double counting = 33735.26481780 -33065.70630499
entropy T*S EENTRO = 0.00695263
eigenvalues EBANDS = -2602.33145912
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.52388054 eV
energy without entropy = -444.53083317 energy(sigma->0) = -444.52619809
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) :-0.2175026E+01 (-0.2520905E+01)
number of electron 325.9999804 magnetization
augmentation part 9.7490287 magnetization
Broyden mixing:
rms(total) = 0.14713E+01 rms(broyden)= 0.14618E+01
rms(prec ) = 0.15977E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9972
2.3165 1.1009 1.1009 0.8373 0.8373 0.3939 0.3939
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22061.28790004
-Hartree energ DENC = -36759.68537830
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.78382363
PAW double counting = 33829.58136349 -33159.60495035
entropy T*S EENTRO = -0.00869631
eigenvalues EBANDS = -2588.93484245
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.69890606 eV
energy without entropy = -446.69020974 energy(sigma->0) = -446.69600729
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) : 0.2532499E+01 (-0.1252829E+00)
number of electron 325.9999775 magnetization
augmentation part 9.0925706 magnetization
Broyden mixing:
rms(total) = 0.21028E+00 rms(broyden)= 0.17372E+00
rms(prec ) = 0.19287E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9191
2.3454 1.1119 1.1119 0.7351 0.7351 0.6102 0.4080 0.2948
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22061.28790004
-Hartree energ DENC = -36757.77922391
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.96435823
PAW double counting = 34748.77217190 -34079.18534187
entropy T*S EENTRO = -0.02674475
eigenvalues EBANDS = -2589.08140136
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.16640752 eV
energy without entropy = -444.13966277 energy(sigma->0) = -444.15749261
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.1668419E+00 (-0.3533879E-01)
number of electron 325.9999779 magnetization
augmentation part 9.1359643 magnetization
Broyden mixing:
rms(total) = 0.77806E-01 rms(broyden)= 0.77244E-01
rms(prec ) = 0.83568E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9254
2.3165 1.1618 1.1618 0.8087 0.8087 0.6596 0.6596 0.3759 0.3759
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22061.28790004
-Hartree energ DENC = -36760.73546033
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.94083771
PAW double counting = 34803.67528669 -34134.10990943
entropy T*S EENTRO = -0.02495502
eigenvalues EBANDS = -2586.24882328
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.33324942 eV
energy without entropy = -444.30829440 energy(sigma->0) = -444.32493108
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.3293630E-02 (-0.2865740E-02)
number of electron 325.9999778 magnetization
augmentation part 9.1022618 magnetization
Broyden mixing:
rms(total) = 0.11634E+00 rms(broyden)= 0.11599E+00
rms(prec ) = 0.13056E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0214
2.3916 1.6805 1.0303 1.0303 1.0576 0.7670 0.7670 0.7554 0.3967 0.3378
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22061.28790004
-Hartree energ DENC = -36763.18969699
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.05233147
PAW double counting = 34848.08351536 -34178.52042953
entropy T*S EENTRO = -0.02779743
eigenvalues EBANDS = -2583.90424018
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.33654305 eV
energy without entropy = -444.30874562 energy(sigma->0) = -444.32727724
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) : 0.9300124E-02 (-0.1159406E-01)
number of electron 325.9999780 magnetization
augmentation part 9.1557803 magnetization
Broyden mixing:
rms(total) = 0.41845E-01 rms(broyden)= 0.39841E-01
rms(prec ) = 0.43311E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0633
2.3563 2.3563 1.2258 1.2258 0.8828 0.8828 0.6814 0.6814 0.6706 0.3970
0.3360
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22061.28790004
-Hartree energ DENC = -36768.98166376
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.19352793
PAW double counting = 34882.71954755 -34213.13293056
entropy T*S EENTRO = -0.01873643
eigenvalues EBANDS = -2578.27676191
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.32724293 eV
energy without entropy = -444.30850649 energy(sigma->0) = -444.32099745
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.7825139E-02 (-0.9236045E-03)
number of electron 325.9999780 magnetization
augmentation part 9.1430869 magnetization
Broyden mixing:
rms(total) = 0.16768E-01 rms(broyden)= 0.16762E-01
rms(prec ) = 0.18047E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0677
2.6617 2.2996 1.2111 1.2111 0.9250 0.9250 0.6958 0.6958 0.7942 0.6603
0.3971 0.3360
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22061.28790004
-Hartree energ DENC = -36772.62071689
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.29662841
PAW double counting = 34910.91212362 -34241.32804782
entropy T*S EENTRO = -0.01879680
eigenvalues EBANDS = -2574.74603284
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.33506807 eV
energy without entropy = -444.31627127 energy(sigma->0) = -444.32880247
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) :-0.1191274E-02 (-0.1658246E-03)
number of electron 325.9999780 magnetization
augmentation part 9.1478750 magnetization
Broyden mixing:
rms(total) = 0.12251E-01 rms(broyden)= 0.12181E-01
rms(prec ) = 0.13508E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0358
2.6946 2.3333 1.1670 1.1670 1.0019 1.0019 0.7407 0.7407 0.7193 0.7193
0.3973 0.3357 0.4469
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22061.28790004
-Hartree energ DENC = -36773.64086305
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.31771272
PAW double counting = 34908.01494632 -34238.43090924
entropy T*S EENTRO = -0.01889026
eigenvalues EBANDS = -2573.74803007
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.33625934 eV
energy without entropy = -444.31736908 energy(sigma->0) = -444.32996259
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.7612528E-03 (-0.8484713E-04)
number of electron 325.9999780 magnetization
augmentation part 9.1480215 magnetization
Broyden mixing:
rms(total) = 0.74312E-02 rms(broyden)= 0.74283E-02
rms(prec ) = 0.86363E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0527
2.6102 1.8779 1.8779 0.8806 0.8806 0.9332 0.9332 1.0317 1.0317 0.6724
0.6724 0.6026 0.3971 0.3359
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22061.28790004
-Hartree energ DENC = -36774.14754592
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.32471223
PAW double counting = 34906.03825029 -34236.45587766
entropy T*S EENTRO = -0.01881596
eigenvalues EBANDS = -2573.24751782
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.33702059 eV
energy without entropy = -444.31820464 energy(sigma->0) = -444.33074861
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) :-0.6288383E-03 (-0.1744806E-04)
number of electron 325.9999780 magnetization
augmentation part 9.1414415 magnetization
Broyden mixing:
rms(total) = 0.13069E-01 rms(broyden)= 0.12988E-01
rms(prec ) = 0.14372E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1406
2.6452 2.6452 1.6652 1.6652 1.1116 1.1116 0.8901 0.8901 0.8844 0.8844
0.6933 0.6933 0.5959 0.3971 0.3359
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22061.28790004
-Hartree energ DENC = -36774.52466174
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.33749475
PAW double counting = 34912.91318946 -34243.33616290
entropy T*S EENTRO = -0.01895669
eigenvalues EBANDS = -2572.87832654
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.33764943 eV
energy without entropy = -444.31869274 energy(sigma->0) = -444.33133053
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.2129032E-02 (-0.4395389E-04)
number of electron 325.9999780 magnetization
augmentation part 9.1528132 magnetization
Broyden mixing:
rms(total) = 0.15128E-01 rms(broyden)= 0.14952E-01
rms(prec ) = 0.16702E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1344
2.6582 2.6582 2.0660 1.3111 1.2597 1.0081 1.0081 0.8917 0.8917 0.8508
0.8508 0.6838 0.6838 0.5960 0.3971 0.3359
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22061.28790004
-Hartree energ DENC = -36776.18902238
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.34599959
PAW double counting = 34897.33494607 -34227.75132582
entropy T*S EENTRO = -0.01907734
eigenvalues EBANDS = -2571.23107284
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.33977846 eV
energy without entropy = -444.32070113 energy(sigma->0) = -444.33341935
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.1579238E-03 (-0.1263965E-04)
number of electron 325.9999780 magnetization
augmentation part 9.1494654 magnetization
Broyden mixing:
rms(total) = 0.65912E-02 rms(broyden)= 0.65735E-02
rms(prec ) = 0.73828E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1477
2.9468 2.5307 1.8697 1.8697 1.0078 1.0078 1.0737 1.0737 1.0106 0.8500
0.8500 0.6816 0.6816 0.7129 0.6110 0.3971 0.3359
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22061.28790004
-Hartree energ DENC = -36776.49961408
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.35065449
PAW double counting = 34898.57016041 -34228.98771741
entropy T*S EENTRO = -0.01873389
eigenvalues EBANDS = -2570.92446014
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.33993639 eV
energy without entropy = -444.32120249 energy(sigma->0) = -444.33369176
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.6643061E-03 (-0.2598970E-04)
number of electron 325.9999780 magnetization
augmentation part 9.1472792 magnetization
Broyden mixing:
rms(total) = 0.28825E-02 rms(broyden)= 0.28145E-02
rms(prec ) = 0.31719E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1187
3.0574 2.5515 1.8172 1.8172 1.0253 1.0253 1.0504 1.0504 0.7949 0.7949
0.8986 0.8986 0.6790 0.6790 0.3971 0.3359 0.6088 0.6554
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22061.28790004
-Hartree energ DENC = -36776.98372985
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.35618765
PAW double counting = 34900.44797666 -34230.86629087
entropy T*S EENTRO = -0.01870000
eigenvalues EBANDS = -2570.44581854
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.34060069 eV
energy without entropy = -444.32190070 energy(sigma->0) = -444.33436736
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1728
total energy-change (2. order) :-0.1793444E-03 (-0.4095475E-05)
number of electron 325.9999780 magnetization
augmentation part 9.1480590 magnetization
Broyden mixing:
rms(total) = 0.39837E-02 rms(broyden)= 0.39821E-02
rms(prec ) = 0.43965E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1767
3.2256 2.6514 1.8222 1.8222 1.2962 1.2962 0.9684 0.9684 1.1161 1.1161
0.8674 0.8674 0.8177 0.8177 0.6842 0.6842 0.6023 0.3359 0.3971
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22061.28790004
-Hartree energ DENC = -36777.08386569
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.35499870
PAW double counting = 34899.73407917 -34230.15195209
entropy T*S EENTRO = -0.01872566
eigenvalues EBANDS = -2570.34508871
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.34078004 eV
energy without entropy = -444.32205438 energy(sigma->0) = -444.33453815
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1568
total energy-change (2. order) :-0.4584645E-03 (-0.4487814E-05)
number of electron 325.9999780 magnetization
augmentation part 9.1457662 magnetization
Broyden mixing:
rms(total) = 0.38036E-02 rms(broyden)= 0.37622E-02
rms(prec ) = 0.41042E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2779
4.7875 2.8847 2.2173 1.8109 1.8109 1.0196 1.0196 1.1358 1.1358 0.8465
0.8465 0.3359 0.3971 0.6813 0.6813 0.8514 0.8514 0.8211 0.8211 0.6014
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22061.28790004
-Hartree energ DENC = -36777.48483122
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.35669863
PAW double counting = 34902.13863761 -34232.55648507
entropy T*S EENTRO = -0.01872959
eigenvalues EBANDS = -2569.94630310
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.34123850 eV
energy without entropy = -444.32250891 energy(sigma->0) = -444.33499531
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1720
total energy-change (2. order) :-0.2394061E-03 (-0.5127298E-05)
number of electron 325.9999780 magnetization
augmentation part 9.1452921 magnetization
Broyden mixing:
rms(total) = 0.40858E-02 rms(broyden)= 0.40815E-02
rms(prec ) = 0.44551E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2806
5.0489 2.8297 2.4490 1.7960 1.7960 1.0885 1.0885 1.0671 1.0671 0.9277
0.9277 0.8298 0.8298 0.3359 0.3971 0.6802 0.6802 0.8367 0.8367 0.7761
0.6031
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22061.28790004
-Hartree energ DENC = -36777.80682539
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.35864097
PAW double counting = 34903.55715526 -34233.97518546
entropy T*S EENTRO = -0.01874591
eigenvalues EBANDS = -2569.62629163
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.34147791 eV
energy without entropy = -444.32273200 energy(sigma->0) = -444.33522927
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1088
total energy-change (2. order) :-0.8824405E-05 (-0.7508972E-06)
number of electron 325.9999780 magnetization
augmentation part 9.1452921 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22061.28790004
-Hartree energ DENC = -36777.85896956
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.35961331
PAW double counting = 34903.77659914 -34234.19470904
entropy T*S EENTRO = -0.01872760
eigenvalues EBANDS = -2569.57506722
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.34148673 eV
energy without entropy = -444.32275913 energy(sigma->0) = -444.33524420
--------------------------------------------------------------------------------------------------------
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 -89.6003 2 -89.6468 3 -89.6012 4 -89.6129 5 -89.7381
6 -89.7555 7 -89.4780 8 -89.9465 9 -89.4795 10 -89.9390
11 -90.5250 12 -89.5748 13 -89.6144 14 -89.5804 15 -89.6608
16 -89.7374 17 -89.7395 18 -89.5849 19 -89.9356 20 -89.5946
21 -89.9465 22 -89.5989 23 -89.6578 24 -89.6003 25 -89.6112
26 -89.8715 27 -89.7215 28 -89.4498 29 -89.9490 30 -89.4666
31 -89.9388 32 -89.5786 33 -89.6135 34 -89.5798 35 -89.6609
36 -89.6826 37 -89.8514 38 -89.6152 39 -89.9361 40 -89.6167
41 -89.9459 42 -90.4626 43 -76.5825 44 -76.5866 45 -76.7399
46 -76.7432 47 -76.5137 48 -76.3354 49 -76.7423 50 -76.7428
51 -76.3056 52 -76.5419 53 -76.7370 54 -76.7403 55 -76.5570
56 -76.5151 57 -76.7414 58 -76.7380 59 -39.7831 60 -40.0448
61 -40.0769 62 -39.7267 63 -40.2243 64 -40.0724 65 -40.0491
66 -40.1718 67 -39.7046 68 -40.0498 69 -40.0731 70 -39.7150
71 -40.0749 72 -40.0438 73 -38.5091 74 -68.3215 75 -80.8186
76 -80.5911 77 -80.5427 78 -81.0509 79 -79.8124 80 -79.6316
E-fermi : -0.5833 XC(G=0): -5.5684 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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204 3.4545 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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3 -24.6602 2.00000
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k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.165 26.742 0.001 0.001 0.000 0.003 0.002 0.000
26.742 37.321 0.002 0.002 0.000 0.004 0.003 0.000
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0.000 0.000 -0.000 -0.000 8.002 -0.000 -0.000 14.932
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 28021.78506-33429.89199 27469.32933 61.94250 -49.93038 -135.16615
Hartree 32453.29907-27160.59774 31486.26380 57.44404 -64.02745 -83.97913
E(xc) -1327.87442 -1329.44765 -1327.29659 0.09089 0.00567 -0.20229
Local -64723.82671 56312.93455-63183.63206 -134.40322 120.98479 196.75735
n-local 897.04408 906.92451 909.19656 -2.87901 2.25497 0.36480
augment -26.13417 -17.59686 -26.07578 1.72506 -1.38216 5.09804
Kinetic 4557.36766 4555.65142 4507.54690 15.82272 -8.43113 15.90726
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.7827738 -17.4671110 -20.1111806 -0.2570213 -0.5256877 -1.2201165
in kB -2.8815552 -13.3056975 -15.3198365 -0.1957878 -0.4004464 -0.9294325
external PRESSURE = -10.5023630 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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-.194E+03 -.702E+03 0.246E+03 0.205E+03 0.702E+03 -.258E+03 -.103E+02 0.808E-01 0.121E+02 -.481E-01 0.216E-01 0.571E-01
-----------------------------------------------------------------------------------------------
-.703E+02 0.808E+00 0.566E+01 0.114E-12 -.318E-11 0.114E-12 0.703E+02 -.117E+01 -.569E+01 0.275E-03 0.337E+00 0.209E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.49917 7.77249 0.68531 0.004008 -0.001343 -0.003712
6.50135 9.75309 4.81893 0.005811 0.001271 0.017905
0.75096 7.77121 2.09149 0.000548 0.000695 0.007910
0.75269 9.70087 3.44561 0.003996 0.014738 -0.010895
6.54892 13.70128 4.71958 0.004814 0.024182 0.021428
0.79480 13.60936 3.34305 -0.029452 -0.008790 -0.036053
6.50698 11.60574 0.70595 0.031398 0.040406 -0.029896
6.47218 5.80184 4.79035 -0.000459 -0.000633 0.004198
0.76206 11.60704 2.09085 -0.001765 0.014796 0.017830
0.72432 5.78423 3.40460 0.002188 -0.002379 -0.004105
2.58529 16.63853 5.68347 0.096987 -0.065657 0.098029
6.50112 7.78795 6.11716 -0.000884 0.001726 -0.006808
6.50710 9.70859 10.17603 -0.002662 0.009395 0.012433
0.75357 7.79481 7.51524 0.004025 0.008296 0.006261
0.76053 9.77102 8.80305 0.003225 0.023104 -0.022960
6.50601 13.60303 10.27946 0.048088 -0.001044 0.037061
0.75922 13.70558 8.92064 0.025183 0.063187 -0.036448
6.51328 11.75103 6.09620 0.005054 0.004365 0.024277
6.47265 5.78258 10.21575 -0.000370 -0.002085 0.005780
0.75738 11.76915 7.51200 0.003570 -0.017556 -0.012796
0.72543 5.80327 8.83242 0.001748 -0.000927 -0.004546
2.66673 7.77192 0.68575 0.000200 0.000078 -0.003958
2.67197 9.74876 4.81482 -0.010144 0.024373 0.034646
4.58301 7.77130 2.08998 -0.000191 -0.006253 0.004772
4.58893 9.69929 3.44435 -0.006136 0.011543 -0.013445
2.72149 13.66503 4.69786 -0.018274 -0.151448 -0.089681
4.63927 13.61924 3.34174 0.038061 -0.040097 -0.045660
2.68083 11.60302 0.71551 -0.013366 0.005012 -0.006314
2.64105 5.79790 4.78929 0.000520 0.004793 0.006070
4.59866 11.61072 2.09761 0.012156 0.022224 -0.007134
4.55664 5.78492 3.40331 0.000536 -0.004404 -0.003280
2.66828 7.78361 6.11677 0.003787 0.016915 -0.014845
2.67453 9.70999 10.18032 -0.000385 -0.000173 0.007050
4.58463 7.79199 7.51346 0.001519 0.005870 0.012727
4.59039 9.76602 8.80416 -0.003923 -0.003634 -0.014362
2.66542 13.59203 10.29634 0.014812 -0.022398 0.065660
4.57267 13.65800 8.93192 0.013639 -0.007782 0.019492
2.67704 11.74366 6.10418 -0.010784 -0.038341 0.023438
2.64048 5.78199 10.21679 0.000816 -0.002270 0.004754
4.59691 11.75417 7.50535 -0.011771 -0.056970 -0.034591
4.55638 5.80178 8.83280 0.002079 0.002193 -0.008595
4.61188 16.67571 8.04424 0.017489 -0.114285 0.015816
2.76908 15.02632 5.62238 -0.131214 -0.061596 0.071192
0.85546 14.93285 2.30044 -0.015677 0.005206 0.000204
2.55704 4.50078 5.86686 0.006918 0.001220 0.001515
0.63947 4.47558 2.34082 0.006584 -0.002592 -0.000888
2.77302 14.90905 0.50188 -0.028529 0.000092 0.007512
0.92932 15.13734 8.09632 -0.111042 -0.046890 0.038742
2.55573 4.47507 0.44519 0.007416 -0.001838 0.001023
0.64141 4.51365 7.74603 0.007427 -0.004033 -0.000811
6.49598 15.07112 5.65368 0.015888 -0.019735 -0.023298
4.70459 14.92657 2.28515 -0.016851 0.015647 -0.005438
6.38779 4.50649 5.86979 0.006196 -0.001969 0.000677
4.47269 4.47585 2.33990 0.006234 -0.001662 0.000478
6.60604 14.92570 0.48196 -0.035720 0.016055 0.005553
4.54145 15.04980 8.04758 0.036310 -0.049761 0.068789
6.38867 4.47636 0.44489 0.006169 -0.002722 0.000476
4.47209 4.51143 7.74736 0.007237 -0.002649 -0.000572
0.09059 15.02449 1.64536 0.014962 -0.016937 0.025556
7.14879 4.42361 6.52191 -0.001965 0.001890 -0.003031
1.39849 4.38772 1.68892 -0.002321 0.002316 0.002194
2.00606 15.02644 1.14910 0.023609 -0.000453 -0.011843
0.18688 15.76487 7.98203 -0.007884 -0.067804 0.057414
7.14692 4.38986 1.09814 -0.002180 0.002320 -0.003397
1.40314 4.42725 7.09536 -0.001787 0.000262 0.002228
7.22258 15.72966 5.63874 -0.052236 -0.017330 -0.035547
3.93039 15.02631 1.64105 0.010578 -0.010037 0.027016
3.31723 4.41749 6.51964 -0.001636 0.004233 -0.003363
5.23116 4.38850 1.68718 -0.002683 0.003330 0.003854
5.84016 15.03200 1.13601 0.015396 -0.003001 -0.014883
3.31466 4.38788 1.09742 -0.002117 0.002967 -0.002248
5.23369 4.42697 7.09610 -0.002102 0.001281 0.003107
3.49554 18.33295 6.93324 -0.033876 -0.051101 0.015817
3.54109 17.29173 6.90155 0.000197 0.206950 0.034119
6.16544 17.06309 7.81956 -0.144226 -0.017895 -0.001037
2.88944 17.21715 4.22947 -0.015444 0.102696 -0.024458
4.28788 17.24784 9.50154 0.046047 -0.033571 -0.029932
1.01195 16.95850 5.90763 0.058789 -0.051230 -0.132099
3.33030 20.06670 7.14197 0.034785 0.063447 -0.040486
4.37567 19.74781 5.90893 0.063057 0.284201 -0.071584
-----------------------------------------------------------------------------------
total drift: -0.009365 -0.022620 -0.028422
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.3414867334 eV
energy without entropy= -444.3227591303 energy(sigma->0) = -444.33524420
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.926 0.057 1.707
2 0.723 0.925 0.061 1.709
3 0.724 0.926 0.057 1.707
4 0.723 0.931 0.062 1.717
5 0.704 0.924 0.163 1.791
6 0.709 0.927 0.151 1.787
7 0.725 0.937 0.059 1.722
8 0.706 0.915 0.148 1.769
9 0.725 0.938 0.059 1.722
10 0.706 0.917 0.148 1.771
11 0.629 0.958 0.487 2.074
12 0.725 0.926 0.057 1.708
13 0.723 0.931 0.062 1.716
14 0.725 0.926 0.057 1.708
15 0.724 0.922 0.060 1.705
16 0.710 0.927 0.151 1.787
17 0.705 0.923 0.161 1.789
18 0.726 0.919 0.055 1.700
19 0.706 0.918 0.148 1.772
20 0.726 0.916 0.055 1.696
21 0.706 0.916 0.148 1.770
22 0.724 0.926 0.057 1.707
23 0.723 0.924 0.060 1.707
24 0.724 0.926 0.057 1.707
25 0.723 0.932 0.062 1.717
26 0.704 0.923 0.169 1.796
27 0.710 0.927 0.152 1.789
28 0.725 0.941 0.059 1.726
29 0.706 0.915 0.148 1.769
30 0.725 0.938 0.059 1.723
31 0.706 0.917 0.148 1.771
32 0.725 0.926 0.057 1.708
33 0.723 0.931 0.062 1.716
34 0.725 0.926 0.057 1.708
35 0.723 0.923 0.060 1.707
36 0.710 0.931 0.152 1.793
37 0.704 0.922 0.168 1.793
38 0.725 0.919 0.055 1.699
39 0.706 0.918 0.148 1.772
40 0.724 0.920 0.056 1.700
41 0.706 0.916 0.148 1.770
42 0.627 0.955 0.485 2.067
43 1.236 2.980 0.005 4.222
44 1.247 2.934 0.009 4.190
45 1.247 2.932 0.009 4.188
46 1.247 2.931 0.009 4.187
47 1.247 2.935 0.009 4.191
48 1.245 2.939 0.010 4.194
49 1.247 2.931 0.009 4.187
50 1.247 2.932 0.009 4.188
51 1.245 2.940 0.010 4.195
52 1.247 2.936 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 1.236 2.977 0.005 4.218
57 1.247 2.931 0.009 4.188
58 1.247 2.932 0.009 4.188
59 0.137 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.137 0.006 0.000 0.143
63 0.147 0.006 0.000 0.153
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 0.142
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.136 0.006 0.000 0.142
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.145 0.004 0.000 0.149
74 0.960 2.270 0.008 3.238
75 1.472 3.752 0.005 5.229
76 1.474 3.750 0.006 5.231
77 1.474 3.749 0.006 5.229
78 1.472 3.754 0.005 5.231
79 1.503 3.555 0.004 5.062
80 1.504 3.549 0.003 5.057
--------------------------------------------------
tot 61.82 110.39 5.01 177.22
total amount of memory used by VASP MPI-rank0 810212. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9197. 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): 769.675
User time (sec): 768.044
System time (sec): 1.632
Elapsed time (sec): 770.118
Maximum memory used (kb): 1583068.
Average memory used (kb): N/A
Minor page faults: 159412
Major page faults: 0
Voluntary context switches: 9951