iterations/neb0_image05_iter17_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 11:51:11
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.849 0.307 0.063- 13 2.36 24 2.38 3 2.38 19 2.38
2 0.849 0.385 0.445- 12 2.35 25 2.35 4 2.36 18 2.37
3 0.099 0.307 0.193- 4 2.36 1 2.38 22 2.38 10 2.38
4 0.099 0.383 0.318- 9 2.34 2 2.36 3 2.36 23 2.36
5 0.857 0.542 0.437- 51 1.66 6 2.35 27 2.36 18 2.39
6 0.103 0.537 0.307- 44 1.68 5 2.35 26 2.35 9 2.35
7 0.848 0.459 0.066- 13 2.34 16 2.35 30 2.36 9 2.36
8 0.845 0.229 0.442- 53 1.69 10 2.36 31 2.36 12 2.39
9 0.099 0.458 0.192- 4 2.34 6 2.35 28 2.36 7 2.36
10 0.095 0.229 0.314- 46 1.69 29 2.36 8 2.36 3 2.38
11 0.333 0.658 0.522- 76 1.58 78 1.64 43 1.65 74 1.72
12 0.849 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.849 0.384 0.939- 7 2.34 35 2.36 1 2.36 15 2.36
14 0.099 0.309 0.694- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.100 0.387 0.813- 13 2.36 33 2.36 14 2.36 20 2.37
16 0.850 0.537 0.949- 55 1.68 17 2.34 7 2.35 37 2.36
17 0.099 0.541 0.825- 48 1.64 16 2.34 36 2.36 20 2.41
18 0.851 0.464 0.562- 2 2.37 20 2.37 40 2.38 5 2.39
19 0.845 0.229 0.943- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.100 0.465 0.691- 18 2.37 38 2.37 15 2.37 17 2.41
21 0.095 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.349 0.307 0.063- 33 2.36 24 2.38 3 2.38 39 2.38
23 0.349 0.385 0.444- 32 2.35 25 2.35 4 2.36 38 2.37
24 0.599 0.307 0.193- 25 2.36 1 2.38 22 2.38 31 2.38
25 0.600 0.384 0.318- 30 2.33 23 2.35 2 2.35 24 2.36
26 0.353 0.539 0.433- 43 1.66 6 2.35 27 2.36 38 2.38
27 0.606 0.539 0.310- 52 1.68 26 2.36 5 2.36 30 2.37
28 0.352 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 0.460 0.196- 25 2.33 7 2.36 28 2.36 27 2.37
31 0.595 0.229 0.314- 54 1.69 29 2.36 8 2.36 24 2.38
32 0.348 0.308 0.565- 23 2.35 34 2.37 14 2.37 29 2.39
33 0.350 0.384 0.940- 28 2.34 35 2.36 22 2.36 15 2.36
34 0.599 0.308 0.693- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.600 0.386 0.812- 13 2.36 34 2.36 33 2.36 40 2.38
36 0.351 0.537 0.951- 47 1.68 37 2.35 28 2.35 17 2.36
37 0.598 0.540 0.823- 56 1.66 36 2.35 16 2.36 40 2.39
38 0.350 0.463 0.563- 23 2.37 40 2.37 20 2.37 26 2.38
39 0.345 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.601 0.464 0.691- 38 2.37 18 2.38 35 2.38 37 2.39
41 0.595 0.229 0.815- 58 1.69 39 2.36 19 2.36 34 2.39
42 0.605 0.660 0.742- 75 1.60 77 1.60 56 1.63 74 1.74
43 0.350 0.593 0.522- 11 1.65 26 1.66
44 0.112 0.590 0.211- 59 1.01 6 1.68
45 0.334 0.178 0.541- 68 1.00 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.362 0.589 0.046- 62 1.01 36 1.68
48 0.125 0.599 0.764- 63 1.02 17 1.64
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.084 0.179 0.714- 65 1.01 21 1.69
51 0.856 0.594 0.529- 66 0.98 5 1.66
52 0.615 0.590 0.210- 67 1.01 27 1.68
53 0.834 0.178 0.541- 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 0.592 0.596 0.742- 42 1.63 37 1.66
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.584 0.179 0.715- 72 1.01 41 1.69
59 0.012 0.594 0.151- 44 1.01
60 0.933 0.175 0.601- 53 1.01
61 0.183 0.174 0.156- 46 1.00
62 0.262 0.594 0.106- 47 1.01
63 0.051 0.627 0.719- 48 1.02
64 0.933 0.174 0.101- 57 1.00
65 0.184 0.175 0.654- 50 1.01
66 0.947 0.621 0.526- 51 0.98
67 0.514 0.594 0.151- 52 1.01
68 0.433 0.175 0.601- 45 1.00
69 0.683 0.174 0.156- 54 1.00
70 0.763 0.594 0.105- 55 1.01
71 0.433 0.174 0.101- 49 1.00
72 0.683 0.175 0.655- 58 1.01
73 0.441 0.749 0.650- 79 0.92
74 0.469 0.686 0.629- 11 1.72 42 1.74
75 0.803 0.677 0.720- 42 1.60
76 0.341 0.679 0.385- 11 1.58
77 0.549 0.681 0.876- 42 1.60
78 0.131 0.668 0.565- 11 1.64
79 0.430 0.784 0.667- 73 0.92
80 0.571 0.727 0.514-
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)
0.848647780 0.307331460 0.062986650
0.849186020 0.385193430 0.444553970
0.098551080 0.307167480 0.192712060
0.098759650 0.383286660 0.317717380
0.857279920 0.541641670 0.436520890
0.102953410 0.537383680 0.306735880
0.847682460 0.458637160 0.066110510
0.845035300 0.229471370 0.442020200
0.099222570 0.458395960 0.192288200
0.094919540 0.228729580 0.314043500
0.333405670 0.657572000 0.522099800
0.848961860 0.307829330 0.564713750
0.849233580 0.383950820 0.939099720
0.098748780 0.308516940 0.693984480
0.099783430 0.386759070 0.812515390
0.849679490 0.537045710 0.949385210
0.099172150 0.540530390 0.825009890
0.850577100 0.464060580 0.561750610
0.845075490 0.228694860 0.942548060
0.099663700 0.464777050 0.691096110
0.095160560 0.229688880 0.815028820
0.348611200 0.307327980 0.063081190
0.349366960 0.384740240 0.443851760
0.598693070 0.307437070 0.192660040
0.599638740 0.383590450 0.317810800
0.352620950 0.539118150 0.433053840
0.606406580 0.539407900 0.310026190
0.351724330 0.458499430 0.067457380
0.344963240 0.229209530 0.441851700
0.600753770 0.459684520 0.196287540
0.595042840 0.228940720 0.314076710
0.348412430 0.307544710 0.564673630
0.349985870 0.384010930 0.939515400
0.598677150 0.308070260 0.693293520
0.599541050 0.386042400 0.812198680
0.350638170 0.536804330 0.950912110
0.598426980 0.540084160 0.823404140
0.350396440 0.463131360 0.562713530
0.345074680 0.228693330 0.942665760
0.600625430 0.464415070 0.691396050
0.595013690 0.229448450 0.814966280
0.604625840 0.659965760 0.742401350
0.350355740 0.592637010 0.521788770
0.112249030 0.589626350 0.211001390
0.334046650 0.177897070 0.540963220
0.083802330 0.177059470 0.215946350
0.362452640 0.589038290 0.046310860
0.124704740 0.599397810 0.763749550
0.333939340 0.177155530 0.041111580
0.084142710 0.178945780 0.714371710
0.856143470 0.593784300 0.529099960
0.614889000 0.590247330 0.210364680
0.833899640 0.178234080 0.541326220
0.584142780 0.177304260 0.215858100
0.862446400 0.589628440 0.043880040
0.591834450 0.595569300 0.742389140
0.834061410 0.177172880 0.041029990
0.583956270 0.178600590 0.714604890
0.012452470 0.593674290 0.150661910
0.933136890 0.174927080 0.601479640
0.182826410 0.173520640 0.155851790
0.262332650 0.593627490 0.106262000
0.050674740 0.626684430 0.719214270
0.933015130 0.173653620 0.101212940
0.183588400 0.175328330 0.654490340
0.946532230 0.621185240 0.525742590
0.513791050 0.594146670 0.150683130
0.433126000 0.174537440 0.601192640
0.683095490 0.173738760 0.155694070
0.762833980 0.593666600 0.104819900
0.432989360 0.173658320 0.101205660
0.683316790 0.175166940 0.654580670
0.440631410 0.749033590 0.649934370
0.468594400 0.686470090 0.629207190
0.802932430 0.676970000 0.720382750
0.340575700 0.679167700 0.385348040
0.549413580 0.680872380 0.876279930
0.131311880 0.667604090 0.564725460
0.429509140 0.784457930 0.666594330
0.571356990 0.727213380 0.513672570
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)
0.84864778 0.30733146 0.06298665
0.84918602 0.38519343 0.44455397
0.09855108 0.30716748 0.19271206
0.09875965 0.38328666 0.31771738
0.85727992 0.54164167 0.43652089
0.10295341 0.53738368 0.30673588
0.84768246 0.45863716 0.06611051
0.84503530 0.22947137 0.44202020
0.09922257 0.45839596 0.19228820
0.09491954 0.22872958 0.31404350
0.33340567 0.65757200 0.52209980
0.84896186 0.30782933 0.56471375
0.84923358 0.38395082 0.93909972
0.09874878 0.30851694 0.69398448
0.09978343 0.38675907 0.81251539
0.84967949 0.53704571 0.94938521
0.09917215 0.54053039 0.82500989
0.85057710 0.46406058 0.56175061
0.84507549 0.22869486 0.94254806
0.09966370 0.46477705 0.69109611
0.09516056 0.22968888 0.81502882
0.34861120 0.30732798 0.06308119
0.34936696 0.38474024 0.44385176
0.59869307 0.30743707 0.19266004
0.59963874 0.38359045 0.31781080
0.35262095 0.53911815 0.43305384
0.60640658 0.53940790 0.31002619
0.35172433 0.45849943 0.06745738
0.34496324 0.22920953 0.44185170
0.60075377 0.45968452 0.19628754
0.59504284 0.22894072 0.31407671
0.34841243 0.30754471 0.56467363
0.34998587 0.38401093 0.93951540
0.59867715 0.30807026 0.69329352
0.59954105 0.38604240 0.81219868
0.35063817 0.53680433 0.95091211
0.59842698 0.54008416 0.82340414
0.35039644 0.46313136 0.56271353
0.34507468 0.22869333 0.94266576
0.60062543 0.46441507 0.69139605
0.59501369 0.22944845 0.81496628
0.60462584 0.65996576 0.74240135
0.35035574 0.59263701 0.52178877
0.11224903 0.58962635 0.21100139
0.33404665 0.17789707 0.54096322
0.08380233 0.17705947 0.21594635
0.36245264 0.58903829 0.04631086
0.12470474 0.59939781 0.76374955
0.33393934 0.17715553 0.04111158
0.08414271 0.17894578 0.71437171
0.85614347 0.59378430 0.52909996
0.61488900 0.59024733 0.21036468
0.83389964 0.17823408 0.54132622
0.58414278 0.17730426 0.21585810
0.86244640 0.58962844 0.04388004
0.59183445 0.59556930 0.74238914
0.83406141 0.17717288 0.04102999
0.58395627 0.17860059 0.71460489
0.01245247 0.59367429 0.15066191
0.93313689 0.17492708 0.60147964
0.18282641 0.17352064 0.15585179
0.26233265 0.59362749 0.10626200
0.05067474 0.62668443 0.71921427
0.93301513 0.17365362 0.10121294
0.18358840 0.17532833 0.65449034
0.94653223 0.62118524 0.52574259
0.51379105 0.59414667 0.15068313
0.43312600 0.17453744 0.60119264
0.68309549 0.17373876 0.15569407
0.76283398 0.59366660 0.10481990
0.43298936 0.17365832 0.10120566
0.68331679 0.17516694 0.65458067
0.44063141 0.74903359 0.64993437
0.46859440 0.68647009 0.62920719
0.80293243 0.67697000 0.72038275
0.34057570 0.67916770 0.38534804
0.54941358 0.68087238 0.87627993
0.13131188 0.66760409 0.56472546
0.42950914 0.78445793 0.66659433
0.57135699 0.72721338 0.51367257
position of ions in cartesian coordinates (Angst):
6.50327280 7.78353802 0.68260270
6.50739739 9.75548585 4.81774696
0.75520678 7.77938503 2.08847070
0.75680507 9.70719461 3.44318585
6.56942175 13.71772526 4.73069038
0.78894228 13.60988656 3.32417648
6.49587546 11.61553644 0.71645679
6.47559001 5.81163781 4.79028783
0.76035248 11.60942776 2.08387722
0.72737793 5.79285109 3.40337106
2.55492099 16.65379999 5.65813128
6.50567963 7.79614718 6.11994973
6.50776185 9.72401526 10.17726783
0.75672178 7.81356173 7.52089025
0.76465040 9.79513756 8.80544054
6.51117890 13.60132706 10.28873436
0.75996610 13.68958076 8.94084668
6.51805738 11.75289106 6.08783742
6.47589799 5.79197176 10.21463839
0.76373290 11.77103652 7.48958823
0.72922489 5.81714651 8.83267923
2.67144249 7.78344989 0.68362726
2.67723395 9.74400827 4.81013692
4.58784486 7.78621272 2.08790695
4.59509163 9.71488845 3.44419827
2.70216960 13.65381409 4.69311706
4.64695426 13.66115236 3.35983443
2.69529871 11.61204826 0.73105317
2.64348780 5.80500640 4.78846175
4.60363621 11.64206209 2.12721911
4.55987279 5.79819846 3.40373097
2.66991929 7.78893883 6.11951494
2.68197672 9.72553762 10.18177266
4.58772287 7.80224902 7.51340213
4.59434302 9.77698703 8.80200827
2.68697536 13.59521382 10.30528177
4.58580579 13.67827945 8.92344475
2.68512296 11.72935745 6.09827283
2.64434178 5.79193301 10.21591393
4.60265273 11.76186895 7.49283876
4.55964941 5.81105733 8.83200147
4.63330827 16.71442483 8.04559645
2.68481107 15.00924344 5.65476057
0.86017554 14.93299487 2.28667692
2.55983288 4.50545677 5.86255907
0.64218564 4.48424355 2.34026674
2.77751083 14.91810154 0.50188283
0.95562489 15.18046882 8.27695245
2.55901056 4.48667638 0.44553688
0.64479400 4.53201661 7.74183196
6.56071302 15.03829994 5.73399383
4.71195590 14.94872193 2.27977673
6.39025633 4.51399196 5.86649299
4.47634454 4.49044315 2.33931035
6.60901301 14.93304780 0.47553940
4.53528657 15.08350721 8.04546413
6.39149599 4.48711579 0.44465267
4.47491529 4.52327426 7.74435899
0.09542452 15.03551380 1.63276229
7.15072130 4.43023821 6.51839124
1.40101706 4.39461843 1.68900637
2.01028133 15.03432854 1.15158892
0.38832560 15.87153521 7.79431204
7.14978824 4.39798631 1.09687095
1.40685627 4.44040035 7.09288198
7.25337113 15.73226163 5.69760914
3.93723220 15.04747739 1.63299226
3.31908785 4.42037011 6.51528095
5.23462905 4.40014258 1.68729712
5.84567307 15.03531904 1.13596051
3.31804076 4.39810534 1.09679205
5.23632489 4.43631296 7.09386091
3.37660256 18.97017451 7.04350775
3.59088575 17.38567879 6.81888191
6.15295150 17.14507761 7.80697516
2.60986565 17.20073700 4.17611690
4.21021120 17.24391007 9.49647343
1.00625607 16.90787470 6.12007664
3.29137149 19.86733843 7.22405607
4.37836575 18.41755150 5.56680320
--------------------------------------------------------------------------------------------------------
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 810214. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9199. 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 2351
Maximum index for augmentation-charges 4209 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) : 0.2093193E+04 (-0.1161032E+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 = 23089.38474638
-Hartree energ DENC = -37269.00410378
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.97217692
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.00076195
eigenvalues EBANDS = -537.24632485
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2093.19308561 eV
energy without entropy = 2093.19384756 energy(sigma->0) = 2093.19333959
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.2233129E+04 (-0.2141677E+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 = 23089.38474638
-Hartree energ DENC = -37269.00410378
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.97217692
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00365263
eigenvalues EBANDS = -2770.38002936
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.93620432 eV
energy without entropy = -139.93985695 energy(sigma->0) = -139.93742186
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.3228030E+03 (-0.3177656E+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 = 23089.38474638
-Hartree energ DENC = -37269.00410378
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.97217692
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03267701
eigenvalues EBANDS = -3093.14668852
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -462.73919312 eV
energy without entropy = -462.70651611 energy(sigma->0) = -462.72830079
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.1301639E+02 (-0.1296699E+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 = 23089.38474638
-Hartree energ DENC = -37269.00410378
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.97217692
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03115203
eigenvalues EBANDS = -3106.16459875
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.75557836 eV
energy without entropy = -475.72442633 energy(sigma->0) = -475.74519435
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2096
total energy-change (2. order) :-0.4523908E+00 (-0.4521021E+00)
number of electron 325.9999689 magnetization
augmentation part 12.2504094 magnetization
Broyden mixing:
rms(total) = 0.42914E+01 rms(broyden)= 0.42881E+01
rms(prec ) = 0.44910E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23089.38474638
-Hartree energ DENC = -37269.00410378
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.97217692
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03117103
eigenvalues EBANDS = -3106.61697050
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -476.20796912 eV
energy without entropy = -476.17679809 energy(sigma->0) = -476.19757877
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) : 0.2647907E+02 (-0.1509167E+02)
number of electron 325.9999761 magnetization
augmentation part 8.6756079 magnetization
Broyden mixing:
rms(total) = 0.33575E+01 rms(broyden)= 0.33554E+01
rms(prec ) = 0.35963E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6819
0.6819
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23089.38474638
-Hartree energ DENC = -37674.08356997
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.58565713
PAW double counting = 19892.82284175 -19224.06702924
entropy T*S EENTRO = -0.00347538
eigenvalues EBANDS = -2695.24994447
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -449.72889959 eV
energy without entropy = -449.72542422 energy(sigma->0) = -449.72774113
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) :-0.2824030E+00 (-0.1164441E+02)
number of electron 325.9999725 magnetization
augmentation part 9.4251408 magnetization
Broyden mixing:
rms(total) = 0.18987E+01 rms(broyden)= 0.18965E+01
rms(prec ) = 0.20308E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8325
1.1952 0.4697
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23089.38474638
-Hartree energ DENC = -37695.22626685
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.16763987
PAW double counting = 24650.91759648 -23981.07401636
entropy T*S EENTRO = -0.01042484
eigenvalues EBANDS = -2676.05245146
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -450.01130257 eV
energy without entropy = -450.00087773 energy(sigma->0) = -450.00782763
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) : 0.4300280E+01 (-0.1106426E+01)
number of electron 325.9999737 magnetization
augmentation part 9.1570985 magnetization
Broyden mixing:
rms(total) = 0.11165E+01 rms(broyden)= 0.11140E+01
rms(prec ) = 0.11641E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9182
1.3078 0.9892 0.4577
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23089.38474638
-Hartree energ DENC = -37741.47450863
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.43681681
PAW double counting = 29762.94663699 -29093.59242775
entropy T*S EENTRO = 0.00380360
eigenvalues EBANDS = -2629.29796391
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.71102229 eV
energy without entropy = -445.71482589 energy(sigma->0) = -445.71229016
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) : 0.7370344E+00 (-0.1469739E+01)
number of electron 325.9999742 magnetization
augmentation part 9.0968423 magnetization
Broyden mixing:
rms(total) = 0.65236E+00 rms(broyden)= 0.65122E+00
rms(prec ) = 0.67743E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9406
1.7172 0.9461 0.4812 0.6178
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23089.38474638
-Hartree energ DENC = -37760.19321101
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.72539270
PAW double counting = 32414.20171866 -31745.28792444
entropy T*S EENTRO = -0.02338290
eigenvalues EBANDS = -2611.66320148
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.97398787 eV
energy without entropy = -444.95060497 energy(sigma->0) = -444.96619357
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) : 0.3181478E+00 (-0.1827138E+00)
number of electron 325.9999741 magnetization
augmentation part 9.1957500 magnetization
Broyden mixing:
rms(total) = 0.36777E+00 rms(broyden)= 0.36767E+00
rms(prec ) = 0.38083E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0999
2.1442 1.1253 1.1253 0.6502 0.4544
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23089.38474638
-Hartree energ DENC = -37773.77884255
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.47492056
PAW double counting = 34173.80514321 -33504.58356015
entropy T*S EENTRO = -0.02446587
eigenvalues EBANDS = -2599.81565588
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.65584009 eV
energy without entropy = -444.63137422 energy(sigma->0) = -444.64768480
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.4869230E-01 (-0.1697236E+00)
number of electron 325.9999738 magnetization
augmentation part 9.2227274 magnetization
Broyden mixing:
rms(total) = 0.25124E+00 rms(broyden)= 0.25022E+00
rms(prec ) = 0.26758E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0407
2.0435 1.2294 0.4536 0.9316 0.7930 0.7930
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23089.38474638
-Hartree energ DENC = -37793.30452247
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.17417853
PAW double counting = 35065.25245903 -34395.87345293
entropy T*S EENTRO = -0.01863657
eigenvalues EBANDS = -2582.20117856
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.70453238 eV
energy without entropy = -444.68589581 energy(sigma->0) = -444.69832019
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) : 0.1010868E+00 (-0.3025433E-01)
number of electron 325.9999739 magnetization
augmentation part 9.1875201 magnetization
Broyden mixing:
rms(total) = 0.92709E-01 rms(broyden)= 0.92543E-01
rms(prec ) = 0.98540E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1679
2.1531 2.1531 0.4538 0.8904 0.8904 0.8171 0.8171
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23089.38474638
-Hartree energ DENC = -37791.22367662
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.24431459
PAW double counting = 34929.31137986 -34259.92466518
entropy T*S EENTRO = -0.01949985
eigenvalues EBANDS = -2584.25791894
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.60344554 eV
energy without entropy = -444.58394569 energy(sigma->0) = -444.59694559
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) :-0.2387158E-02 (-0.1137693E-01)
number of electron 325.9999739 magnetization
augmentation part 9.1767936 magnetization
Broyden mixing:
rms(total) = 0.43756E-01 rms(broyden)= 0.43290E-01
rms(prec ) = 0.47487E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1852
2.3957 2.3957 0.4541 0.8675 0.8675 0.8726 0.8726 0.7557
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23089.38474638
-Hartree energ DENC = -37791.70454417
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.45738941
PAW double counting = 34828.34342295 -34158.84981514
entropy T*S EENTRO = -0.02266024
eigenvalues EBANDS = -2584.09624611
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.60583270 eV
energy without entropy = -444.58317246 energy(sigma->0) = -444.59827929
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.2151435E-02 (-0.2096531E-02)
number of electron 325.9999739 magnetization
augmentation part 9.1875170 magnetization
Broyden mixing:
rms(total) = 0.22374E-01 rms(broyden)= 0.22293E-01
rms(prec ) = 0.27032E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1696
2.4204 2.4204 0.4543 0.9441 0.8042 0.8968 0.8968 0.8448 0.8448
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23089.38474638
-Hartree energ DENC = -37791.90506339
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.51848192
PAW double counting = 34714.75732690 -34045.23987399
entropy T*S EENTRO = -0.02019382
eigenvalues EBANDS = -2583.98528236
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.60798414 eV
energy without entropy = -444.58779032 energy(sigma->0) = -444.60125286
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) :-0.1221275E-02 (-0.8875924E-03)
number of electron 325.9999739 magnetization
augmentation part 9.1803027 magnetization
Broyden mixing:
rms(total) = 0.22633E-01 rms(broyden)= 0.22519E-01
rms(prec ) = 0.25963E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2039
2.6133 2.4132 1.1410 1.1410 1.1481 0.4544 0.7642 0.7642 0.8001 0.8001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23089.38474638
-Hartree energ DENC = -37791.74572669
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.56956519
PAW double counting = 34705.54154079 -34036.01621291
entropy T*S EENTRO = -0.02304406
eigenvalues EBANDS = -2584.20194832
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.60920541 eV
energy without entropy = -444.58616135 energy(sigma->0) = -444.60152406
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) :-0.2721584E-02 (-0.1288174E-02)
number of electron 325.9999739 magnetization
augmentation part 9.1936676 magnetization
Broyden mixing:
rms(total) = 0.28887E-01 rms(broyden)= 0.28720E-01
rms(prec ) = 0.32643E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2012
2.7946 2.3126 1.9337 0.8493 0.8493 0.9566 0.9566 0.8046 0.8046 0.4549
0.4960
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23089.38474638
-Hartree energ DENC = -37791.85431979
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.59744878
PAW double counting = 34673.30087318 -34003.76540680
entropy T*S EENTRO = -0.01974513
eigenvalues EBANDS = -2584.13739782
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.61192700 eV
energy without entropy = -444.59218187 energy(sigma->0) = -444.60534529
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.5890383E-03 (-0.2252286E-03)
number of electron 325.9999739 magnetization
augmentation part 9.1890581 magnetization
Broyden mixing:
rms(total) = 0.12723E-01 rms(broyden)= 0.12691E-01
rms(prec ) = 0.14858E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2215
2.8404 2.1938 2.1938 1.0253 1.0253 0.9130 0.9130 0.9041 0.9041 0.7487
0.4546 0.5424
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23089.38474638
-Hartree energ DENC = -37791.46449339
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.61525361
PAW double counting = 34669.30305473 -33999.77395752
entropy T*S EENTRO = -0.02118149
eigenvalues EBANDS = -2584.53781257
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.61251604 eV
energy without entropy = -444.59133455 energy(sigma->0) = -444.60545554
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) :-0.1760787E-02 (-0.2397705E-03)
number of electron 325.9999739 magnetization
augmentation part 9.1847331 magnetization
Broyden mixing:
rms(total) = 0.82008E-02 rms(broyden)= 0.80757E-02
rms(prec ) = 0.95105E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2555
3.0896 2.2664 2.2664 1.2644 1.2644 0.9356 0.9356 0.8627 0.8627 0.4545
0.7632 0.7632 0.5929
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23089.38474638
-Hartree energ DENC = -37790.90487013
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.61718642
PAW double counting = 34674.84207251 -34005.32347365
entropy T*S EENTRO = -0.02245314
eigenvalues EBANDS = -2585.08935942
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.61427682 eV
energy without entropy = -444.59182368 energy(sigma->0) = -444.60679244
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.1901289E-02 (-0.5693347E-04)
number of electron 325.9999739 magnetization
augmentation part 9.1858535 magnetization
Broyden mixing:
rms(total) = 0.47708E-02 rms(broyden)= 0.47693E-02
rms(prec ) = 0.56388E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2871
3.4054 2.4212 2.4212 1.2601 1.2601 0.9257 0.9257 0.4545 0.9086 0.9086
0.8977 0.8977 0.7554 0.5771
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23089.38474638
-Hartree energ DENC = -37790.43070246
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.61724241
PAW double counting = 34669.99422429 -34000.47513211
entropy T*S EENTRO = -0.02217767
eigenvalues EBANDS = -2585.56625316
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.61617811 eV
energy without entropy = -444.59400044 energy(sigma->0) = -444.60878555
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.1254761E-02 (-0.3344492E-04)
number of electron 325.9999739 magnetization
augmentation part 9.1862380 magnetization
Broyden mixing:
rms(total) = 0.22273E-02 rms(broyden)= 0.22251E-02
rms(prec ) = 0.27856E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3707
4.4682 2.5919 2.2744 1.8768 1.1200 1.1200 0.8946 0.8946 0.4545 0.9311
0.9311 0.8362 0.8362 0.7502 0.5800
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23089.38474638
-Hartree energ DENC = -37789.99341261
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.61698141
PAW double counting = 34672.46102666 -34002.93896784
entropy T*S EENTRO = -0.02211422
eigenvalues EBANDS = -2586.00756686
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.61743287 eV
energy without entropy = -444.59531865 energy(sigma->0) = -444.61006147
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) :-0.8822617E-03 (-0.1533487E-04)
number of electron 325.9999739 magnetization
augmentation part 9.1866663 magnetization
Broyden mixing:
rms(total) = 0.15825E-02 rms(broyden)= 0.15790E-02
rms(prec ) = 0.18640E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4634
5.7957 2.7567 2.1520 2.1520 1.1979 1.1979 0.9101 0.9101 1.0123 1.0123
0.4545 0.8513 0.8513 0.8163 0.7606 0.5836
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23089.38474638
-Hartree energ DENC = -37789.56511176
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.61190833
PAW double counting = 34673.56689776 -34004.04367215
entropy T*S EENTRO = -0.02203993
eigenvalues EBANDS = -2586.43291798
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.61831513 eV
energy without entropy = -444.59627521 energy(sigma->0) = -444.61096849
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1720
total energy-change (2. order) :-0.3056963E-03 (-0.5209335E-05)
number of electron 325.9999739 magnetization
augmentation part 9.1865587 magnetization
Broyden mixing:
rms(total) = 0.99618E-03 rms(broyden)= 0.99520E-03
rms(prec ) = 0.11453E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4760
6.2211 2.8628 2.1487 2.1487 1.3111 1.3111 1.0424 1.0424 0.8999 0.8999
0.4545 0.9093 0.9093 0.7965 0.7965 0.7567 0.5810
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23089.38474638
-Hartree energ DENC = -37789.35180221
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.60991427
PAW double counting = 34674.92921184 -34005.40612345
entropy T*S EENTRO = -0.02210875
eigenvalues EBANDS = -2586.64433312
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.61862083 eV
energy without entropy = -444.59651208 energy(sigma->0) = -444.61125125
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1232
total energy-change (2. order) :-0.1170870E-03 (-0.9566203E-06)
number of electron 325.9999739 magnetization
augmentation part 9.1867552 magnetization
Broyden mixing:
rms(total) = 0.86634E-03 rms(broyden)= 0.86556E-03
rms(prec ) = 0.10138E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5310
6.7099 2.9701 2.3273 2.0146 2.0146 1.1269 1.1269 1.1409 1.1409 0.9062
0.9062 0.4545 0.8685 0.8685 0.8250 0.8250 0.7499 0.5824
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23089.38474638
-Hartree energ DENC = -37789.26186286
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.60879738
PAW double counting = 34675.32812987 -34005.80437147
entropy T*S EENTRO = -0.02207578
eigenvalues EBANDS = -2586.73397566
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.61873792 eV
energy without entropy = -444.59666214 energy(sigma->0) = -444.61137933
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1512
total energy-change (2. order) :-0.1233606E-03 (-0.2542125E-05)
number of electron 325.9999739 magnetization
augmentation part 9.1865023 magnetization
Broyden mixing:
rms(total) = 0.67269E-03 rms(broyden)= 0.66925E-03
rms(prec ) = 0.74146E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5357
7.0670 3.0390 2.4239 2.4239 1.5855 1.1834 1.1834 1.1231 1.1231 0.4545
0.8990 0.8990 0.9547 0.9547 0.8439 0.8439 0.8410 0.7527 0.5827
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23089.38474638
-Hartree energ DENC = -37789.15515635
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.60897794
PAW double counting = 34676.18929084 -34006.66450880
entropy T*S EENTRO = -0.02216383
eigenvalues EBANDS = -2586.84192166
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.61886128 eV
energy without entropy = -444.59669745 energy(sigma->0) = -444.61147333
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1024
total energy-change (2. order) :-0.2810798E-04 (-0.3467887E-06)
number of electron 325.9999739 magnetization
augmentation part 9.1865023 magnetization
Broyden mixing:
rms(total) = 0.38943E-03 rms(broyden)= 0.38926E-03
rms(prec ) = 0.43593E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5670
7.3870 3.2069 2.5103 2.5103 1.4700 1.4700 1.5490 1.1006 1.1006 0.9045
0.9045 0.4545 1.0188 1.0188 0.8693 0.8693 0.8315 0.8315 0.7497 0.5826
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23089.38474638
-Hartree energ DENC = -37789.11260810
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.60862446
PAW double counting = 34675.41506959 -34005.89041017
entropy T*S EENTRO = -0.02214010
eigenvalues EBANDS = -2586.88404566
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.61888939 eV
energy without entropy = -444.59674928 energy(sigma->0) = -444.61150935
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1072
total energy-change (2. order) :-0.2602295E-04 (-0.3529290E-06)
number of electron 325.9999739 magnetization
augmentation part 9.1865383 magnetization
Broyden mixing:
rms(total) = 0.23208E-03 rms(broyden)= 0.23150E-03
rms(prec ) = 0.25818E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5760
7.6773 3.5479 2.6653 2.2064 2.0624 1.0935 1.0935 1.2314 1.2314 1.1696
1.1696 0.9091 0.9091 0.4545 0.8608 0.8608 0.8858 0.8858 0.8461 0.7528
0.5826
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23089.38474638
-Hartree energ DENC = -37789.06191711
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.60838237
PAW double counting = 34675.07413341 -34005.54968680
entropy T*S EENTRO = -0.02212238
eigenvalues EBANDS = -2586.93432549
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.61891541 eV
energy without entropy = -444.59679303 energy(sigma->0) = -444.61154128
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 944
total energy-change (2. order) :-0.1206234E-04 (-0.9717107E-07)
number of electron 325.9999739 magnetization
augmentation part 9.1864786 magnetization
Broyden mixing:
rms(total) = 0.11415E-03 rms(broyden)= 0.11386E-03
rms(prec ) = 0.13996E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6080
7.8062 3.8589 2.7880 2.2686 2.2686 1.2658 1.2658 1.1772 1.1772 0.4545
1.2583 1.1481 1.1481 0.9052 0.9052 0.5826 0.8579 0.8579 0.7533 0.8497
0.8497 0.9285
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23089.38474638
-Hartree energ DENC = -37789.03591658
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.60840368
PAW double counting = 34675.19260210 -34005.66827466
entropy T*S EENTRO = -0.02213140
eigenvalues EBANDS = -2586.96023120
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.61892747 eV
energy without entropy = -444.59679607 energy(sigma->0) = -444.61155034
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1000
total energy-change (2. order) :-0.9645366E-05 (-0.9495966E-07)
number of electron 325.9999739 magnetization
augmentation part 9.1864786 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23089.38474638
-Hartree energ DENC = -37789.00201022
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.60812605
PAW double counting = 34675.01512769 -34005.49071044
entropy T*S EENTRO = -0.02213422
eigenvalues EBANDS = -2586.99395656
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.61893712 eV
energy without entropy = -444.59680290 energy(sigma->0) = -444.61155904
--------------------------------------------------------------------------------------------------------
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 -89.7812 7 -89.4821 8 -89.9478 9 -89.4926 10 -89.9408
11 -91.1049 12 -89.5745 13 -89.6231 14 -89.5843 15 -89.6727
16 -89.7282 17 -89.7498 18 -89.5920 19 -89.9343 20 -89.5952
21 -89.9426 22 -89.5976 23 -89.6536 24 -89.6003 25 -89.6037
26 -89.9277 27 -89.7902 28 -89.4540 29 -89.9500 30 -89.4788
31 -89.9426 32 -89.5784 33 -89.6237 34 -89.5827 35 -89.6695
36 -89.6939 37 -89.9440 38 -89.6285 39 -89.9333 40 -89.6482
41 -89.9461 42 -91.0275 43 -76.6934 44 -76.6424 45 -76.7395
46 -76.7437 47 -76.5292 48 -76.2922 49 -76.7419 50 -76.7409
51 -76.4532 52 -76.6148 53 -76.7361 54 -76.7420 55 -76.5868
56 -76.7745 57 -76.7433 58 -76.7377 59 -39.8284 60 -40.0490
61 -40.0814 62 -39.7276 63 -39.9423 64 -40.0779 65 -40.0513
66 -40.3749 67 -39.7422 68 -40.0572 69 -40.0773 70 -39.7402
71 -40.0795 72 -40.0476 73 -39.1459 74 -69.8332 75 -81.2023
76 -81.0405 77 -80.9161 78 -81.4383 79 -78.2695 80 -79.6095
E-fermi : -0.5409 XC(G=0): -5.5294 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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200 3.3488 -0.00000
201 3.3822 -0.00000
202 3.4032 -0.00000
203 3.4278 -0.00000
204 3.4367 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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2 -25.5084 2.00000
3 -25.1218 2.00000
4 -24.9380 2.00000
5 -23.1177 2.00000
6 -22.5390 2.00000
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11 -21.2463 2.00000
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14 -20.7275 2.00000
15 -20.6780 2.00000
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18 -20.5894 2.00000
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20 -20.4303 2.00000
21 -20.3876 2.00000
22 -20.3218 2.00000
23 -16.1265 2.00000
24 -11.6084 2.00000
25 -11.6004 2.00000
26 -11.0137 2.00000
27 -10.9893 2.00000
28 -10.8735 2.00000
29 -10.7206 2.00000
30 -10.6091 2.00000
31 -10.6051 2.00000
32 -10.5889 2.00000
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35 -10.3369 2.00000
36 -10.1898 2.00000
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39 -10.0504 2.00000
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69 -6.9766 2.00000
70 -6.6682 2.00000
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100 -4.9468 2.00000
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k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
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3 -25.1219 2.00000
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k-point 4 : 0.5000 0.0000 0.5000
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soft charge-density along one line, spin component 1
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total charge-density along one line
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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 29069.37448-34552.76245 28572.70697 145.45142 -57.29467 -32.73047
Hartree 33521.36617-28286.14033 32553.71705 79.38272 -31.68012 -8.87484
E(xc) -1328.21894 -1329.22644 -1327.25849 0.18016 -0.02288 -0.11640
Local -66856.20093 58582.87199-65354.81450 -222.07242 76.99621 33.10679
n-local 896.55066 906.85174 908.70778 1.97058 -3.62688 1.52619
augment -22.94091 -21.21021 -23.78296 -0.66501 1.65122 1.76119
Kinetic 4572.40967 4536.96632 4504.35793 -4.65977 16.69175 3.58458
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1031492 -18.0927313 -21.8095643 -0.4123155 2.7146273 -1.7429550
in kB -2.3638463 -13.7822682 -16.6135925 -0.3140843 2.0678868 -1.3277085
external PRESSURE = -10.9199023 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
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length of vectors
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-.417E+02 0.110E+03 -.310E+02 0.470E+02 -.111E+03 0.357E+02 -.531E+01 0.856E+00 -.470E+01 -.225E-05 -.449E-04 0.178E-04
-.412E+02 0.109E+03 0.304E+02 0.465E+02 -.110E+03 -.351E+02 -.528E+01 0.837E+00 0.466E+01 -.366E-05 0.676E-04 0.524E-05
0.907E+01 -.488E+02 -.460E+01 -.819E+01 0.382E+02 0.248E+01 -.848E+00 0.887E+01 0.184E+01 0.173E-03 -.686E-03 -.308E-03
0.328E+02 -.466E+03 -.651E+02 -.392E+02 0.475E+03 0.718E+02 0.671E+01 -.925E+01 -.740E+01 0.556E-03 0.102E-02 -.940E-03
-.213E+03 -.765E+03 -.813E+02 0.257E+03 0.780E+03 0.739E+02 -.437E+02 -.150E+02 0.739E+01 -.395E-03 0.623E-03 -.118E-02
0.320E+02 -.761E+03 0.361E+03 -.295E+02 0.780E+03 -.407E+03 -.256E+01 -.191E+02 0.465E+02 0.496E-03 0.610E-03 0.135E-02
0.526E+02 -.786E+03 -.331E+03 -.656E+02 0.803E+03 0.374E+03 0.131E+02 -.168E+02 -.437E+02 -.333E-03 0.130E-03 -.132E-02
0.189E+03 -.744E+03 0.171E+02 -.226E+03 0.755E+03 -.544E+01 0.375E+02 -.114E+02 -.119E+02 0.350E-03 0.876E-03 0.235E-03
0.672E+02 -.884E+03 -.105E+03 -.718E+02 0.939E+03 0.115E+03 0.410E+01 -.514E+02 -.899E+01 0.400E-03 -.251E-02 -.111E-02
-.197E+03 -.851E+03 0.262E+03 0.205E+03 0.863E+03 -.272E+03 -.819E+01 -.129E+02 0.112E+02 -.104E-02 -.145E-02 0.201E-02
-----------------------------------------------------------------------------------------------
-.828E+02 0.464E+02 0.286E+02 0.114E-12 -.125E-11 0.000E+00 0.829E+02 -.464E+02 -.285E+02 0.266E-03 0.108E-01 -.155E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50327 7.78354 0.68260 -0.001626 0.001085 0.005555
6.50740 9.75549 4.81775 -0.005026 -0.001038 -0.014316
0.75521 7.77939 2.08847 0.000759 -0.004719 -0.004082
0.75681 9.70719 3.44319 -0.004281 0.002540 0.007321
6.56942 13.71773 4.73069 -0.057497 -0.096400 -0.027221
0.78894 13.60989 3.32418 0.011124 -0.035470 0.057841
6.49588 11.61554 0.71646 0.013295 -0.016667 -0.006328
6.47559 5.81164 4.79029 0.005812 0.005251 0.005075
0.76035 11.60943 2.08388 0.002755 0.012829 -0.020808
0.72738 5.79285 3.40337 0.001791 0.003298 -0.004284
2.55492 16.65380 5.65813 -0.235101 -0.622195 0.356568
6.50568 7.79615 6.11995 0.003749 -0.004512 0.006939
6.50776 9.72402 10.17727 0.001757 0.001461 -0.006804
0.75672 7.81356 7.52089 0.002858 -0.015806 -0.001543
0.76465 9.79514 8.80544 -0.005206 -0.028799 0.027516
6.51118 13.60133 10.28873 -0.015310 -0.006303 -0.068752
0.75997 13.68958 8.94085 0.039616 0.174593 -0.091788
6.51806 11.75289 6.08784 -0.006467 -0.000500 -0.007562
6.47590 5.79197 10.21464 0.004138 0.004033 0.000428
0.76373 11.77104 7.48959 -0.017641 0.101967 0.085755
0.72922 5.81715 8.83268 0.002969 0.000761 -0.006056
2.67144 7.78345 0.68363 0.003413 -0.001755 0.000803
2.67723 9.74401 4.81014 0.002388 0.023600 -0.007019
4.58784 7.78621 2.08791 0.000835 0.000884 0.004266
4.59509 9.71489 3.44420 0.005380 -0.025208 0.026540
2.70217 13.65381 4.69312 0.074100 0.012132 -0.031131
4.64695 13.66115 3.35983 -0.009485 -0.063074 0.025816
2.69530 11.61205 0.73105 -0.001265 0.018152 -0.009408
2.64349 5.80501 4.78846 0.001828 0.010703 0.009353
4.60364 11.64206 2.12722 0.009698 -0.048938 -0.068652
4.55987 5.79820 3.40373 0.003283 0.010699 -0.006232
2.66992 7.78894 6.11951 0.001530 -0.001431 -0.000837
2.68198 9.72554 10.18177 -0.002990 0.008149 0.004099
4.58772 7.80225 7.51340 0.001322 -0.000887 -0.000863
4.59434 9.77699 8.80201 0.001036 0.009704 0.005886
2.68698 13.59521 10.30528 -0.106570 -0.065371 -0.030345
4.58581 13.67828 8.92344 -0.065784 -0.137643 0.070234
2.68512 11.72936 6.09827 -0.016105 0.057142 0.004085
2.64434 5.79193 10.21591 0.001868 0.005976 0.005084
4.60265 11.76187 7.49284 0.004736 0.024706 0.041392
4.55965 5.81106 8.83200 0.003122 0.001561 -0.006352
4.63331 16.71442 8.04560 -0.065885 -0.039850 -0.227613
2.68481 15.00924 5.65476 0.033008 0.666379 -0.099872
0.86018 14.93299 2.28668 -0.023342 0.068851 -0.022390
2.55983 4.50546 5.86256 -0.002508 -0.005907 -0.006523
0.64219 4.48424 2.34027 -0.005481 -0.010127 0.005483
2.77751 14.91810 0.50188 0.017259 0.042273 0.055578
0.95562 15.18047 8.27695 -0.529834 1.267825 -0.827837
2.55901 4.48668 0.44554 -0.004251 -0.011836 -0.005323
0.64479 4.53202 7.74183 -0.003928 -0.015236 0.003634
6.56071 15.03830 5.73399 0.020241 0.091997 0.030641
4.71196 14.94872 2.27978 -0.046674 0.062781 0.012879
6.39026 4.51399 5.86649 -0.003961 -0.008390 -0.005880
4.47634 4.49044 2.33931 -0.004582 -0.006648 0.007171
6.60901 14.93305 0.47554 -0.080231 0.056470 0.101783
4.53529 15.08351 8.04546 0.042003 0.409244 -0.008434
6.39150 4.48712 0.44465 -0.005630 -0.009183 -0.005894
4.47492 4.52327 7.74436 -0.004084 -0.012784 0.005218
0.09542 15.03551 1.63276 0.009053 -0.027519 0.007523
7.15072 4.43024 6.51839 0.006609 0.007497 0.002983
1.40102 4.39462 1.68901 0.006289 0.006339 -0.004746
2.01028 15.03433 1.15159 0.037900 -0.023714 -0.052127
0.38833 15.87154 7.79431 0.688757 -1.492620 0.994964
7.14979 4.39799 1.09687 0.005988 0.004983 0.002294
1.40686 4.44040 7.09288 0.004552 0.005140 -0.003609
7.25337 15.73226 5.69761 -0.129050 -0.079449 -0.134206
3.93723 15.04748 1.63299 0.015261 -0.040097 0.049409
3.31909 4.42037 6.51528 0.007795 0.009065 0.001149
5.23463 4.40014 1.68730 0.005447 0.008382 -0.001900
5.84567 15.03532 1.13596 0.052206 0.007380 -0.049265
3.31804 4.39811 1.09679 0.004248 0.007020 0.003678
5.23632 4.43631 7.09386 0.006471 0.004066 -0.003860
3.37660 18.97017 7.04351 0.027447 -1.688834 -0.281204
3.59089 17.38568 6.81888 0.350523 -0.380118 -0.667547
6.15295 17.14508 7.80698 -0.079250 0.028500 0.043808
2.60987 17.20074 4.17612 -0.061959 -0.075008 -0.162867
4.21021 17.24391 9.49647 0.073585 -0.048978 -0.411413
1.00626 16.90787 6.12008 0.247474 0.108159 -0.157752
3.29137 19.86734 7.22406 -0.538516 2.889744 0.952689
4.37837 18.41755 5.56680 0.272240 -1.090311 0.529206
-----------------------------------------------------------------------------------
total drift: 0.061303 0.001680 0.038150
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.6189371168 eV
energy without entropy= -444.5968028958 energy(sigma->0) = -444.61155904
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 11.4 %
volume of typ 2: 1.2 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.724 0.925 0.057 1.706
2 0.723 0.927 0.061 1.712
3 0.724 0.926 0.057 1.707
4 0.723 0.932 0.062 1.717
5 0.704 0.924 0.163 1.790
6 0.708 0.932 0.152 1.793
7 0.725 0.940 0.060 1.725
8 0.706 0.915 0.148 1.770
9 0.725 0.940 0.060 1.725
10 0.706 0.917 0.148 1.771
11 0.623 0.930 0.464 2.017
12 0.725 0.927 0.057 1.709
13 0.723 0.930 0.062 1.715
14 0.725 0.924 0.057 1.706
15 0.723 0.921 0.060 1.705
16 0.710 0.931 0.152 1.793
17 0.704 0.917 0.171 1.792
18 0.725 0.922 0.056 1.703
19 0.706 0.918 0.149 1.772
20 0.726 0.918 0.055 1.699
21 0.706 0.916 0.148 1.770
22 0.724 0.925 0.057 1.706
23 0.723 0.927 0.061 1.711
24 0.724 0.925 0.057 1.706
25 0.723 0.933 0.062 1.719
26 0.705 0.916 0.161 1.782
27 0.709 0.924 0.152 1.784
28 0.725 0.941 0.059 1.725
29 0.706 0.915 0.148 1.770
30 0.725 0.939 0.059 1.723
31 0.706 0.916 0.148 1.771
32 0.725 0.927 0.057 1.709
33 0.723 0.929 0.062 1.714
34 0.725 0.926 0.057 1.708
35 0.723 0.923 0.060 1.707
36 0.710 0.929 0.152 1.791
37 0.705 0.915 0.162 1.781
38 0.724 0.923 0.056 1.703
39 0.706 0.918 0.149 1.772
40 0.724 0.919 0.056 1.698
41 0.706 0.916 0.148 1.770
42 0.621 0.936 0.472 2.029
43 1.238 2.959 0.005 4.203
44 1.247 2.936 0.009 4.192
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.247 2.936 0.009 4.192
48 1.236 2.941 0.008 4.185
49 1.247 2.932 0.009 4.188
50 1.246 2.933 0.009 4.189
51 1.244 2.942 0.010 4.196
52 1.246 2.936 0.009 4.191
53 1.247 2.932 0.009 4.188
54 1.247 2.932 0.009 4.188
55 1.248 2.933 0.009 4.190
56 1.237 2.966 0.005 4.208
57 1.247 2.932 0.009 4.188
58 1.247 2.933 0.009 4.188
59 0.136 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.136 0.006 0.000 0.143
63 0.134 0.005 0.000 0.139
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 0.135 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 0.152 0.009 0.001 0.162
74 1.007 2.040 0.008 3.055
75 1.473 3.751 0.005 5.230
76 1.476 3.749 0.006 5.231
77 1.476 3.742 0.006 5.223
78 1.472 3.752 0.005 5.229
79 1.470 3.778 0.009 5.257
80 1.500 3.585 0.002 5.087
--------------------------------------------------
tot 61.81 110.35 4.98 177.13
total amount of memory used by VASP MPI-rank0 810214. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9199. 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): 785.474
User time (sec): 783.722
System time (sec): 1.752
Elapsed time (sec): 785.554
Maximum memory used (kb): 1590148.
Average memory used (kb): N/A
Minor page faults: 176078
Major page faults: 0
Voluntary context switches: 8140