iterations/neb0_image05_iter20_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 12:33:44
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 3 2.38 24 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 1.69 5 2.35 26 2.35 9 2.35
7 0.848 0.459 0.066- 13 2.34 16 2.36 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 8 2.36 29 2.36 3 2.38
11 0.330 0.657 0.523- 76 1.60 43 1.62 78 1.64 74 1.71
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 0.308 0.694- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.100 0.387 0.813- 13 2.36 14 2.36 33 2.36 20 2.37
16 0.849 0.537 0.949- 55 1.69 17 2.35 37 2.35 7 2.36
17 0.099 0.542 0.825- 48 1.65 16 2.35 36 2.36 20 2.43
18 0.851 0.464 0.562- 20 2.37 2 2.37 40 2.37 5 2.39
19 0.845 0.229 0.943- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.099 0.465 0.691- 18 2.37 38 2.37 15 2.37 17 2.43
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 2 2.35 23 2.35 24 2.36
26 0.353 0.539 0.433- 43 1.67 6 2.35 27 2.36 38 2.39
27 0.607 0.539 0.310- 52 1.68 26 2.36 5 2.36 30 2.36
28 0.352 0.459 0.068- 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 2.36
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 0.350 0.537 0.951- 47 1.68 37 2.34 28 2.35 17 2.36
37 0.598 0.540 0.824- 56 1.67 36 2.34 16 2.35 40 2.39
38 0.350 0.463 0.563- 23 2.37 40 2.37 20 2.37 26 2.39
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 2.37 35 2.38 37 2.39
41 0.595 0.229 0.815- 58 1.69 19 2.36 39 2.36 34 2.39
42 0.606 0.660 0.742- 75 1.60 77 1.60 56 1.63 74 1.75
43 0.354 0.594 0.520- 11 1.62 26 1.67
44 0.112 0.590 0.211- 59 1.01 6 1.69
45 0.334 0.178 0.541- 68 1.01 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.363 0.589 0.046- 62 1.01 36 1.68
48 0.127 0.600 0.763- 63 0.97 17 1.65
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 0.614 0.590 0.211- 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 1.69
56 0.591 0.596 0.742- 42 1.63 37 1.67
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 0.013 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 0.263 0.594 0.106- 47 1.01
63 0.050 0.625 0.721- 48 0.97
64 0.933 0.174 0.101- 57 1.00
65 0.184 0.175 0.654- 50 1.01
66 0.946 0.621 0.525- 51 0.98
67 0.514 0.594 0.151- 52 1.01
68 0.433 0.175 0.601- 45 1.01
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 0.439 0.748 0.650- 79 1.07
74 0.472 0.686 0.625- 11 1.71 80 1.72 42 1.75
75 0.804 0.677 0.720- 42 1.60
76 0.341 0.678 0.384- 11 1.60
77 0.549 0.681 0.875- 42 1.60
78 0.127 0.668 0.566- 11 1.64
79 0.426 0.789 0.671- 73 1.07
80 0.575 0.724 0.516- 74 1.72
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)
0.848645270 0.307329780 0.063041780
0.849194730 0.385184330 0.444551660
0.098565570 0.307153530 0.192677630
0.098708810 0.383296860 0.317690940
0.857151840 0.541606570 0.436523240
0.102932060 0.537344960 0.306883740
0.847622160 0.458639580 0.066177700
0.845070130 0.229485970 0.441993580
0.099248780 0.458414470 0.192149470
0.094933820 0.228732550 0.314072060
0.329724570 0.657371120 0.522769990
0.848988930 0.307822490 0.564756050
0.849230090 0.383968820 0.939143880
0.098762650 0.308494540 0.693973400
0.099753040 0.386690370 0.812555740
0.848883700 0.537045150 0.949107080
0.099010610 0.541512930 0.824678870
0.850522380 0.464028680 0.561823650
0.845113430 0.228702230 0.942503450
0.099469140 0.464667990 0.691026410
0.095196340 0.229692200 0.815040320
0.348639170 0.307323620 0.063123860
0.349351020 0.384773630 0.443831200
0.598706160 0.307445620 0.192661790
0.599681660 0.383578210 0.317903640
0.352976460 0.539273070 0.432859910
0.606577880 0.539153490 0.309805010
0.351788280 0.458557400 0.067502450
0.344995600 0.229229030 0.441807890
0.600778180 0.459552290 0.195988620
0.595079190 0.228958580 0.314116500
0.348423360 0.307552180 0.564710830
0.349970030 0.384037330 0.939592120
0.598705250 0.308066140 0.693260610
0.599532990 0.386053760 0.812194590
0.350289050 0.536765830 0.950593100
0.597993210 0.539943630 0.824123210
0.350384750 0.463193170 0.562954200
0.345100650 0.228700760 0.942632860
0.600680110 0.464478960 0.691456290
0.595044210 0.229451310 0.814983130
0.605511500 0.659885380 0.741550320
0.353505950 0.593682160 0.520263060
0.112061910 0.589711480 0.211054440
0.334046000 0.177895730 0.540959780
0.083771650 0.177039150 0.215930630
0.362614540 0.589026300 0.046391400
0.127065970 0.600314480 0.762907440
0.333911820 0.177132600 0.041116420
0.084114570 0.178917810 0.714352920
0.855762960 0.593884240 0.529164500
0.614275120 0.590410020 0.210898400
0.833884050 0.178222740 0.541324620
0.584119980 0.177298200 0.215860120
0.862326080 0.589650770 0.044055690
0.591496250 0.595834720 0.742446730
0.834027770 0.177156670 0.041036240
0.583935540 0.178576040 0.714587590
0.012533890 0.593613280 0.150709250
0.933170350 0.174935590 0.601478970
0.182859950 0.173527090 0.155839440
0.262531870 0.593583890 0.105981130
0.050202570 0.625053060 0.721315650
0.933046950 0.173656090 0.101206960
0.183614670 0.175330790 0.654481050
0.945844120 0.621022530 0.524778100
0.513875450 0.594050920 0.150849410
0.433175080 0.174547790 0.601184190
0.683119680 0.173748790 0.155696370
0.763082800 0.593663090 0.104553060
0.433008000 0.173666140 0.101211190
0.683355150 0.175166370 0.654570840
0.438745200 0.747677650 0.649930920
0.472282510 0.685824860 0.624980880
0.804255820 0.677284410 0.720128040
0.341385170 0.678251250 0.383926760
0.549039660 0.680929700 0.875408280
0.127462760 0.668106560 0.565544450
0.426329980 0.788596400 0.671167990
0.575264110 0.724286430 0.516165610
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)
0.84864527 0.30732978 0.06304178
0.84919473 0.38518433 0.44455166
0.09856557 0.30715353 0.19267763
0.09870881 0.38329686 0.31769094
0.85715184 0.54160657 0.43652324
0.10293206 0.53734496 0.30688374
0.84762216 0.45863958 0.06617770
0.84507013 0.22948597 0.44199358
0.09924878 0.45841447 0.19214947
0.09493382 0.22873255 0.31407206
0.32972457 0.65737112 0.52276999
0.84898893 0.30782249 0.56475605
0.84923009 0.38396882 0.93914388
0.09876265 0.30849454 0.69397340
0.09975304 0.38669037 0.81255574
0.84888370 0.53704515 0.94910708
0.09901061 0.54151293 0.82467887
0.85052238 0.46402868 0.56182365
0.84511343 0.22870223 0.94250345
0.09946914 0.46466799 0.69102641
0.09519634 0.22969220 0.81504032
0.34863917 0.30732362 0.06312386
0.34935102 0.38477363 0.44383120
0.59870616 0.30744562 0.19266179
0.59968166 0.38357821 0.31790364
0.35297646 0.53927307 0.43285991
0.60657788 0.53915349 0.30980501
0.35178828 0.45855740 0.06750245
0.34499560 0.22922903 0.44180789
0.60077818 0.45955229 0.19598862
0.59507919 0.22895858 0.31411650
0.34842336 0.30755218 0.56471083
0.34997003 0.38403733 0.93959212
0.59870525 0.30806614 0.69326061
0.59953299 0.38605376 0.81219459
0.35028905 0.53676583 0.95059310
0.59799321 0.53994363 0.82412321
0.35038475 0.46319317 0.56295420
0.34510065 0.22870076 0.94263286
0.60068011 0.46447896 0.69145629
0.59504421 0.22945131 0.81498313
0.60551150 0.65988538 0.74155032
0.35350595 0.59368216 0.52026306
0.11206191 0.58971148 0.21105444
0.33404600 0.17789573 0.54095978
0.08377165 0.17703915 0.21593063
0.36261454 0.58902630 0.04639140
0.12706597 0.60031448 0.76290744
0.33391182 0.17713260 0.04111642
0.08411457 0.17891781 0.71435292
0.85576296 0.59388424 0.52916450
0.61427512 0.59041002 0.21089840
0.83388405 0.17822274 0.54132462
0.58411998 0.17729820 0.21586012
0.86232608 0.58965077 0.04405569
0.59149625 0.59583472 0.74244673
0.83402777 0.17715667 0.04103624
0.58393554 0.17857604 0.71458759
0.01253389 0.59361328 0.15070925
0.93317035 0.17493559 0.60147897
0.18285995 0.17352709 0.15583944
0.26253187 0.59358389 0.10598113
0.05020257 0.62505306 0.72131565
0.93304695 0.17365609 0.10120696
0.18361467 0.17533079 0.65448105
0.94584412 0.62102253 0.52477810
0.51387545 0.59405092 0.15084941
0.43317508 0.17454779 0.60118419
0.68311968 0.17374879 0.15569637
0.76308280 0.59366309 0.10455306
0.43300800 0.17366614 0.10121119
0.68335515 0.17516637 0.65457084
0.43874520 0.74767765 0.64993092
0.47228251 0.68582486 0.62498088
0.80425582 0.67728441 0.72012804
0.34138517 0.67825125 0.38392676
0.54903966 0.68092970 0.87540828
0.12746276 0.66810656 0.56554445
0.42632998 0.78859640 0.67116799
0.57526411 0.72428643 0.51616561
position of ions in cartesian coordinates (Angst):
6.50325357 7.78349547 0.68320016
6.50746414 9.75525538 4.81772192
0.75531782 7.77903173 2.08809757
0.75641548 9.70745294 3.44289932
6.56844027 13.71683631 4.73071585
0.78877867 13.60890593 3.32577888
6.49541337 11.61559773 0.71718494
6.47585691 5.81200757 4.78999934
0.76055333 11.60989655 2.08237377
0.72748736 5.79292631 3.40368057
2.52671235 16.64871246 5.66539430
6.50588707 7.79597395 6.12040815
6.50773510 9.72447113 10.17774640
0.75682806 7.81299442 7.52077017
0.76441752 9.79339765 8.80587782
6.50508068 13.60131288 10.28572019
0.75872821 13.71446477 8.93725933
6.51763805 11.75208316 6.08862897
6.47618873 5.79215842 10.21415494
0.76224197 11.76827445 7.48883287
0.72949907 5.81723060 8.83280386
2.67165682 7.78333946 0.68408968
2.67711180 9.74485391 4.80991411
4.58794517 7.78642926 2.08792591
4.59542053 9.71457846 3.44520440
2.70489391 13.65773763 4.69101539
4.64826695 13.65470912 3.35743744
2.69578877 11.61351642 0.73154160
2.64373578 5.80550026 4.78798697
4.60382327 11.63871321 2.12397963
4.56015134 5.79865079 3.40416218
2.67000305 7.78912802 6.11991809
2.68185534 9.72620623 10.18260410
4.58793820 7.80214467 7.51304548
4.59428126 9.77727474 8.80196394
2.68430002 13.59423876 10.30182458
4.58248177 13.67472036 8.93123750
2.68503338 11.73092286 6.10088103
2.64454079 5.79212119 10.21555739
4.60307175 11.76348704 7.49349159
4.55988329 5.81112977 8.83218408
4.64009518 16.71238911 8.03637362
2.70895145 15.03571312 5.63822605
0.85874162 14.93515088 2.28725184
2.55982790 4.50542284 5.86252179
0.64195053 4.48372892 2.34009638
2.77875148 14.91779788 0.50275566
0.97371923 15.20368458 8.26782628
2.55879967 4.48609565 0.44558933
0.64457836 4.53130824 7.74162833
6.55779714 15.04083104 5.73469327
4.70725167 14.95284225 2.28556079
6.39013686 4.51370476 5.86647565
4.47616982 4.49028967 2.33933224
6.60809098 14.93361333 0.47744297
4.53269491 15.09022929 8.04608825
6.39123820 4.48670526 0.44472040
4.47475644 4.52265250 7.74417151
0.09604845 15.03396865 1.63327533
7.15097771 4.43045374 6.51838398
1.40127408 4.39478179 1.68887253
2.01180797 15.03322431 1.14854506
0.38470731 15.83021881 7.81708524
7.15003208 4.39804887 1.09680614
1.40705758 4.44046265 7.09278130
7.24809808 15.72814080 5.68715671
3.93787896 15.04505241 1.63479428
3.31946396 4.42063224 6.51518937
5.23481442 4.40039661 1.68732204
5.84757980 15.03523015 1.13306870
3.31818360 4.39830339 1.09685198
5.23661885 4.43629852 7.09375438
3.36214834 18.93583370 7.04347036
3.61914810 17.36933757 6.77308029
6.16309277 17.15304042 7.80421480
2.61606870 17.17752681 4.16071412
4.20734582 17.24536177 9.48702714
0.97675988 16.92060036 6.12895225
3.26700927 19.97215015 7.27362201
4.40830640 18.34342298 5.59382092
--------------------------------------------------------------------------------------------------------
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 810229. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9214. 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 2361
Maximum index for augmentation-charges 4216 (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) : 0.2089595E+04 (-0.1160708E+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 = 23045.31313131
-Hartree energ DENC = -37230.85312355
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.78721884
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00187693
eigenvalues EBANDS = -534.74118933
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2089.59526709 eV
energy without entropy = 2089.59339015 energy(sigma->0) = 2089.59464144
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.2230083E+04 (-0.2138726E+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 = 23045.31313131
-Hartree energ DENC = -37230.85312355
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.78721884
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00341432
eigenvalues EBANDS = -2764.82587507
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -140.48788126 eV
energy without entropy = -140.49129558 energy(sigma->0) = -140.48901937
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.3209412E+03 (-0.3169954E+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 = 23045.31313131
-Hartree energ DENC = -37230.85312355
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.78721884
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.06454631
eigenvalues EBANDS = -3085.69914758
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -461.42911440 eV
energy without entropy = -461.36456809 energy(sigma->0) = -461.40759897
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.1358854E+02 (-0.1343920E+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 = 23045.31313131
-Hartree energ DENC = -37230.85312355
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.78721884
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01838439
eigenvalues EBANDS = -3099.33385307
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.01765798 eV
energy without entropy = -474.99927359 energy(sigma->0) = -475.01152985
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.4795412E+00 (-0.4792189E+00)
number of electron 325.9999602 magnetization
augmentation part 12.2359854 magnetization
Broyden mixing:
rms(total) = 0.42880E+01 rms(broyden)= 0.42847E+01
rms(prec ) = 0.44896E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23045.31313131
-Hartree energ DENC = -37230.85312355
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.78721884
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01956283
eigenvalues EBANDS = -3099.81221587
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.49719921 eV
energy without entropy = -475.47763638 energy(sigma->0) = -475.49067827
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) : 0.2490224E+02 (-0.1897685E+02)
number of electron 325.9999685 magnetization
augmentation part 8.5455562 magnetization
Broyden mixing:
rms(total) = 0.34972E+01 rms(broyden)= 0.34954E+01
rms(prec ) = 0.37777E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6484
0.6484
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23045.31313131
-Hartree energ DENC = -37634.45404464
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.39815066
PAW double counting = 19866.50122105 -19197.69681671
entropy T*S EENTRO = -0.01850225
eigenvalues EBANDS = -2691.51997386
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -450.59496022 eV
energy without entropy = -450.57645797 energy(sigma->0) = -450.58879280
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) : 0.6538572E+00 (-0.1501329E+02)
number of electron 325.9999637 magnetization
augmentation part 9.4199598 magnetization
Broyden mixing:
rms(total) = 0.19524E+01 rms(broyden)= 0.19505E+01
rms(prec ) = 0.20893E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8142
1.1836 0.4447
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23045.31313131
-Hartree energ DENC = -37649.78873767
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.61915215
PAW double counting = 24312.60289532 -23642.60460039
entropy T*S EENTRO = -0.00567618
eigenvalues EBANDS = -2676.95914181
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -449.94110307 eV
energy without entropy = -449.93542688 energy(sigma->0) = -449.93921101
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) : 0.3976472E+01 (-0.1181236E+01)
number of electron 325.9999651 magnetization
augmentation part 9.1575551 magnetization
Broyden mixing:
rms(total) = 0.11391E+01 rms(broyden)= 0.11363E+01
rms(prec ) = 0.11848E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9106
1.3016 0.9882 0.4421
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23045.31313131
-Hartree energ DENC = -37696.95790053
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.91590891
PAW double counting = 29532.37415505 -28862.87019799
entropy T*S EENTRO = 0.00324681
eigenvalues EBANDS = -2629.62484890
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.96463113 eV
energy without entropy = -445.96787794 energy(sigma->0) = -445.96571340
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) : 0.9470670E+00 (-0.1280796E+01)
number of electron 325.9999657 magnetization
augmentation part 9.0726547 magnetization
Broyden mixing:
rms(total) = 0.63548E+00 rms(broyden)= 0.63426E+00
rms(prec ) = 0.65686E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9430
1.7048 0.4516 0.9149 0.7006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23045.31313131
-Hartree energ DENC = -37715.00958143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.30161542
PAW double counting = 32277.75198987 -31608.70443875
entropy T*S EENTRO = -0.01975149
eigenvalues EBANDS = -2612.53240330
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.01756416 eV
energy without entropy = -444.99781267 energy(sigma->0) = -445.01098033
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) : 0.2088779E+00 (-0.2123305E+00)
number of electron 325.9999657 magnetization
augmentation part 9.1462486 magnetization
Broyden mixing:
rms(total) = 0.40846E+00 rms(broyden)= 0.40821E+00
rms(prec ) = 0.42437E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1142
2.0916 1.1870 1.1870 0.6704 0.4349
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23045.31313131
-Hartree energ DENC = -37728.58454009
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.09335202
PAW double counting = 34079.60927092 -33410.23600493
entropy T*S EENTRO = -0.00975041
eigenvalues EBANDS = -2600.87601932
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.80868630 eV
energy without entropy = -444.79893589 energy(sigma->0) = -444.80543616
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.7850320E-01 (-0.2293645E+00)
number of electron 325.9999651 magnetization
augmentation part 9.2245605 magnetization
Broyden mixing:
rms(total) = 0.29686E+00 rms(broyden)= 0.29525E+00
rms(prec ) = 0.31716E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0309
2.0766 0.4326 1.0246 1.0246 0.8136 0.8136
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23045.31313131
-Hartree energ DENC = -37748.99453544
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.71409588
PAW double counting = 34866.22968418 -34196.65314627
entropy T*S EENTRO = -0.01694036
eigenvalues EBANDS = -2582.36135299
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.88718949 eV
energy without entropy = -444.87024913 energy(sigma->0) = -444.88154271
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2088
total energy-change (2. order) : 0.1418813E+00 (-0.3520034E-01)
number of electron 325.9999654 magnetization
augmentation part 9.1649418 magnetization
Broyden mixing:
rms(total) = 0.10808E+00 rms(broyden)= 0.10774E+00
rms(prec ) = 0.11438E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1175
2.0313 2.0313 0.8619 0.8619 0.4326 0.8501 0.7535
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23045.31313131
-Hartree energ DENC = -37746.24503758
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.85660241
PAW double counting = 34854.62856309 -34185.08008061
entropy T*S EENTRO = -0.02686440
eigenvalues EBANDS = -2585.07349667
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.74530823 eV
energy without entropy = -444.71844383 energy(sigma->0) = -444.73635343
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.1569915E-02 (-0.1539306E-01)
number of electron 325.9999654 magnetization
augmentation part 9.1600183 magnetization
Broyden mixing:
rms(total) = 0.42657E-01 rms(broyden)= 0.42365E-01
rms(prec ) = 0.47089E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1671
2.3898 2.3898 0.8617 0.8617 0.4324 0.8680 0.8680 0.6656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23045.31313131
-Hartree energ DENC = -37746.63190108
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.04777613
PAW double counting = 34772.14497510 -34102.52293975
entropy T*S EENTRO = -0.02657765
eigenvalues EBANDS = -2584.95321641
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.74687814 eV
energy without entropy = -444.72030049 energy(sigma->0) = -444.73801892
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) :-0.4403731E-02 (-0.2031839E-02)
number of electron 325.9999655 magnetization
augmentation part 9.1449974 magnetization
Broyden mixing:
rms(total) = 0.47719E-01 rms(broyden)= 0.47465E-01
rms(prec ) = 0.52567E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1518
2.4836 2.4836 0.8791 0.8791 0.4321 0.8712 0.8712 0.8066 0.6594
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23045.31313131
-Hartree energ DENC = -37746.49523156
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.17562959
PAW double counting = 34636.86104297 -33967.19248567
entropy T*S EENTRO = -0.02615610
eigenvalues EBANDS = -2585.26908663
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.75128187 eV
energy without entropy = -444.72512578 energy(sigma->0) = -444.74256318
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) : 0.1366998E-03 (-0.8648524E-03)
number of electron 325.9999654 magnetization
augmentation part 9.1652786 magnetization
Broyden mixing:
rms(total) = 0.23926E-01 rms(broyden)= 0.23646E-01
rms(prec ) = 0.28235E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1682
2.5891 2.2440 1.4035 0.8908 0.8908 0.9284 0.9284 0.4319 0.7959 0.5789
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23045.31313131
-Hartree energ DENC = -37746.51470081
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.19951900
PAW double counting = 34600.64365463 -33930.95026975
entropy T*S EENTRO = -0.02710373
eigenvalues EBANDS = -2585.29725003
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.75114517 eV
energy without entropy = -444.72404144 energy(sigma->0) = -444.74211060
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) :-0.2013688E-02 (-0.5130194E-03)
number of electron 325.9999655 magnetization
augmentation part 9.1507637 magnetization
Broyden mixing:
rms(total) = 0.28961E-01 rms(broyden)= 0.28805E-01
rms(prec ) = 0.32663E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2003
2.7502 2.3330 1.9171 0.8427 0.8427 0.9717 0.9717 0.8065 0.8065 0.4317
0.5295
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23045.31313131
-Hartree energ DENC = -37746.00997986
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.24455982
PAW double counting = 34614.70927566 -33945.02088441
entropy T*S EENTRO = -0.02680292
eigenvalues EBANDS = -2585.84433268
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.75315886 eV
energy without entropy = -444.72635595 energy(sigma->0) = -444.74422456
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.1554078E-02 (-0.3617491E-03)
number of electron 325.9999654 magnetization
augmentation part 9.1628057 magnetization
Broyden mixing:
rms(total) = 0.14379E-01 rms(broyden)= 0.14166E-01
rms(prec ) = 0.16738E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1976
2.8430 2.2080 2.0724 0.9636 0.9636 0.8610 0.8610 0.9512 0.9512 0.7461
0.4316 0.5180
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23045.31313131
-Hartree energ DENC = -37745.55936912
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.25299152
PAW double counting = 34585.25894433 -33915.56329587
entropy T*S EENTRO = -0.02756474
eigenvalues EBANDS = -2586.31142458
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.75471294 eV
energy without entropy = -444.72714820 energy(sigma->0) = -444.74552469
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.1166091E-02 (-0.1129213E-03)
number of electron 325.9999654 magnetization
augmentation part 9.1588267 magnetization
Broyden mixing:
rms(total) = 0.55149E-02 rms(broyden)= 0.54458E-02
rms(prec ) = 0.72031E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2035
2.9525 2.2261 2.2261 1.0970 1.0970 0.9362 0.9362 0.8725 0.8725 0.7432
0.7432 0.4316 0.5112
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23045.31313131
-Hartree energ DENC = -37744.92783475
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.25340245
PAW double counting = 34584.22337735 -33914.53419377
entropy T*S EENTRO = -0.02763820
eigenvalues EBANDS = -2586.93799762
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.75587903 eV
energy without entropy = -444.72824083 energy(sigma->0) = -444.74666630
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) :-0.1997308E-02 (-0.6478925E-04)
number of electron 325.9999654 magnetization
augmentation part 9.1617634 magnetization
Broyden mixing:
rms(total) = 0.67164E-02 rms(broyden)= 0.66990E-02
rms(prec ) = 0.79649E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2504
3.2456 2.4260 2.4260 1.1049 1.1049 1.0619 1.0619 0.8459 0.8459 0.8550
0.8550 0.7305 0.4316 0.5104
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23045.31313131
-Hartree energ DENC = -37744.26201750
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.25276359
PAW double counting = 34582.79680982 -33913.11038256
entropy T*S EENTRO = -0.02772144
eigenvalues EBANDS = -2587.60233378
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.75787634 eV
energy without entropy = -444.73015490 energy(sigma->0) = -444.74863586
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.1336172E-02 (-0.2811867E-04)
number of electron 325.9999654 magnetization
augmentation part 9.1603363 magnetization
Broyden mixing:
rms(total) = 0.24621E-02 rms(broyden)= 0.24340E-02
rms(prec ) = 0.30897E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3744
4.3639 2.5584 2.4901 1.7002 1.2757 1.2757 0.8646 0.8646 0.9503 0.9503
0.8005 0.7904 0.7904 0.4316 0.5099
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23045.31313131
-Hartree energ DENC = -37743.67210441
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.25463369
PAW double counting = 34587.02460892 -33917.33879231
entropy T*S EENTRO = -0.02772309
eigenvalues EBANDS = -2588.19484084
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.75921251 eV
energy without entropy = -444.73148942 energy(sigma->0) = -444.74997148
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.1118086E-02 (-0.3004858E-04)
number of electron 325.9999654 magnetization
augmentation part 9.1600940 magnetization
Broyden mixing:
rms(total) = 0.17743E-02 rms(broyden)= 0.17684E-02
rms(prec ) = 0.20424E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4420
5.7879 2.6036 2.4444 1.9748 1.0873 1.0873 1.0717 1.0717 0.8630 0.8630
0.9058 0.9058 0.4316 0.7322 0.7322 0.5096
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23045.31313131
-Hartree energ DENC = -37743.04021217
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.25149750
PAW double counting = 34591.83961316 -33922.15175866
entropy T*S EENTRO = -0.02774814
eigenvalues EBANDS = -2588.82672780
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.76033060 eV
energy without entropy = -444.73258246 energy(sigma->0) = -444.75108122
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) :-0.2316726E-03 (-0.5384710E-05)
number of electron 325.9999654 magnetization
augmentation part 9.1595308 magnetization
Broyden mixing:
rms(total) = 0.15382E-02 rms(broyden)= 0.15301E-02
rms(prec ) = 0.16905E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4463
5.8787 2.7455 2.1615 2.1615 1.2681 1.2681 1.1322 1.1322 0.8655 0.8655
0.9372 0.9372 0.4316 0.7700 0.7700 0.7527 0.5096
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23045.31313131
-Hartree energ DENC = -37742.82408949
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.24998240
PAW double counting = 34591.75595144 -33922.06885563
entropy T*S EENTRO = -0.02773110
eigenvalues EBANDS = -2589.04082540
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.76056227 eV
energy without entropy = -444.73283117 energy(sigma->0) = -444.75131857
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1552
total energy-change (2. order) :-0.1033370E-03 (-0.3673135E-05)
number of electron 325.9999654 magnetization
augmentation part 9.1599375 magnetization
Broyden mixing:
rms(total) = 0.11817E-02 rms(broyden)= 0.11808E-02
rms(prec ) = 0.12908E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4890
6.5350 2.8476 2.2839 2.2839 1.4252 1.4252 0.9965 0.9965 1.1596 0.8628
0.8628 0.9323 0.9323 0.4316 0.8012 0.7578 0.7578 0.5096
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23045.31313131
-Hartree energ DENC = -37742.71014677
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.24769926
PAW double counting = 34590.68298555 -33920.99570469
entropy T*S EENTRO = -0.02773518
eigenvalues EBANDS = -2589.15276930
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.76066561 eV
energy without entropy = -444.73293043 energy(sigma->0) = -444.75142055
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1328
total energy-change (2. order) :-0.1195862E-03 (-0.1225935E-05)
number of electron 325.9999654 magnetization
augmentation part 9.1598859 magnetization
Broyden mixing:
rms(total) = 0.50523E-03 rms(broyden)= 0.50493E-03
rms(prec ) = 0.58996E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5334
7.0666 2.7349 2.6455 2.6455 1.4822 1.0650 1.0650 1.3531 1.0856 1.0856
0.8638 0.8638 0.9570 0.9570 0.4316 0.8189 0.7523 0.7523 0.5096
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23045.31313131
-Hartree energ DENC = -37742.60188805
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.24744350
PAW double counting = 34590.99681136 -33921.30901359
entropy T*S EENTRO = -0.02773206
eigenvalues EBANDS = -2589.26141188
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.76078519 eV
energy without entropy = -444.73305314 energy(sigma->0) = -444.75154117
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1352
total energy-change (2. order) :-0.7166997E-04 (-0.1908540E-05)
number of electron 325.9999654 magnetization
augmentation part 9.1600383 magnetization
Broyden mixing:
rms(total) = 0.71040E-03 rms(broyden)= 0.70794E-03
rms(prec ) = 0.76456E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5445
7.3830 3.2490 2.5628 2.5628 1.5613 0.9945 0.9945 1.2326 1.2326 0.8639
0.8639 1.1417 1.1417 0.9540 0.9540 0.4316 0.7596 0.7596 0.7368 0.5096
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23045.31313131
-Hartree energ DENC = -37742.50427115
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.24711627
PAW double counting = 34590.80723793 -33921.11857125
entropy T*S EENTRO = -0.02773804
eigenvalues EBANDS = -2589.35963614
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.76085686 eV
energy without entropy = -444.73311882 energy(sigma->0) = -444.75161085
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1024
total energy-change (2. order) :-0.2130998E-04 (-0.2415623E-06)
number of electron 325.9999654 magnetization
augmentation part 9.1599990 magnetization
Broyden mixing:
rms(total) = 0.42150E-03 rms(broyden)= 0.42137E-03
rms(prec ) = 0.45193E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5617
7.5895 3.4542 2.6598 2.2370 1.9551 1.4916 1.4916 1.0233 1.0233 1.0519
1.0519 0.8646 0.8646 0.9415 0.9415 0.4316 0.8984 0.7825 0.7664 0.7664
0.5096
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23045.31313131
-Hartree energ DENC = -37742.44903886
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.24654353
PAW double counting = 34590.73651199 -33921.04812729
entropy T*S EENTRO = -0.02773493
eigenvalues EBANDS = -2589.41403814
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.76087817 eV
energy without entropy = -444.73314324 energy(sigma->0) = -444.75163320
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 952
total energy-change (2. order) :-0.1095128E-04 (-0.3071575E-06)
number of electron 325.9999654 magnetization
augmentation part 9.1599449 magnetization
Broyden mixing:
rms(total) = 0.15120E-03 rms(broyden)= 0.15008E-03
rms(prec ) = 0.17258E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5410
7.6101 3.5050 2.5482 2.4120 1.8596 1.5616 1.5616 1.0145 1.0145 1.0730
1.0730 0.8640 0.8640 0.4316 0.9227 0.9227 0.9328 0.9328 0.7651 0.7651
0.7576 0.5096
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23045.31313131
-Hartree energ DENC = -37742.41761592
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.24651818
PAW double counting = 34590.93255908 -33921.24455376
entropy T*S EENTRO = -0.02773284
eigenvalues EBANDS = -2589.44506938
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.76088912 eV
energy without entropy = -444.73315628 energy(sigma->0) = -444.75164484
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 952
total energy-change (2. order) :-0.6812734E-05 (-0.6617922E-07)
number of electron 325.9999654 magnetization
augmentation part 9.1599449 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23045.31313131
-Hartree energ DENC = -37742.39562478
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.24646679
PAW double counting = 34590.88523867 -33921.19726559
entropy T*S EENTRO = -0.02773209
eigenvalues EBANDS = -2589.46698446
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.76089594 eV
energy without entropy = -444.73316385 energy(sigma->0) = -444.75165191
--------------------------------------------------------------------------------------------------------
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 -89.7728 7 -89.4648 8 -89.9179 9 -89.4695 10 -89.9109
11 -91.2730 12 -89.5432 13 -89.5894 14 -89.5538 15 -89.6398
16 -89.7326 17 -89.7668 18 -89.5585 19 -89.9047 20 -89.5682
21 -89.9137 22 -89.5649 23 -89.6250 24 -89.5674 25 -89.5720
26 -89.9530 27 -89.7683 28 -89.4290 29 -89.9210 30 -89.4546
31 -89.9123 32 -89.5492 33 -89.5890 34 -89.5517 35 -89.6367
36 -89.6806 37 -89.9557 38 -89.6037 39 -89.9037 40 -89.6232
41 -89.9167 42 -91.2168 43 -76.7946 44 -76.6170 45 -76.7073
46 -76.7106 47 -76.5095 48 -76.4291 49 -76.7087 50 -76.7090
51 -76.4896 52 -76.5741 53 -76.7030 54 -76.7085 55 -76.5850
56 -76.8313 57 -76.7099 58 -76.7052 59 -39.8272 60 -40.0127
61 -40.0444 62 -39.7382 63 -40.4874 64 -40.0411 65 -40.0165
66 -40.4973 67 -39.7290 68 -40.0215 69 -40.0406 70 -39.7883
71 -40.0434 72 -40.0116 73 -37.5927 74 -70.3366 75 -81.3000
76 -81.0367 77 -81.0125 78 -81.6248 79 -77.9223 80 -80.2211
E-fermi : -0.4675 XC(G=0): -5.5317 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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201 3.3917 -0.00000
202 3.4193 -0.00000
203 3.4549 -0.00000
204 3.4613 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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2 -25.5896 2.00000
3 -25.1319 2.00000
4 -25.0233 2.00000
5 -23.4975 2.00000
6 -21.8074 2.00000
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11 -21.2350 2.00000
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14 -20.8182 2.00000
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21 -20.4136 2.00000
22 -20.3630 2.00000
23 -16.4662 2.00000
24 -11.5869 2.00000
25 -11.5743 2.00000
26 -11.0149 2.00000
27 -10.9966 2.00000
28 -10.9311 2.00000
29 -10.7056 2.00000
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31 -10.5880 2.00000
32 -10.5663 2.00000
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100 -4.9268 2.00000
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k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
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k-point 4 : 0.5000 0.0000 0.5000
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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 29088.98498-34582.33784 28538.60025 143.12623 -51.75818 -32.57057
Hartree 33516.37382-28294.42397 32520.34901 71.81101 -19.13446 -7.42276
E(xc) -1327.83555 -1328.88750 -1326.80684 0.20163 -0.04163 -0.12100
Local -66867.71399 58613.74255-65286.36033 -211.18405 57.09645 31.56830
n-local 897.62259 908.23745 907.42071 2.05401 -3.13498 1.01115
augment -23.56915 -20.81854 -23.93515 -0.80415 1.66803 1.94263
Kinetic 4569.06969 4536.90102 4503.07290 -5.33713 16.11149 5.13015
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.5109585 -23.0301671 -23.1027875 -0.1324408 0.8067169 -0.4621082
in kB -1.9127407 -17.5433955 -17.5987146 -0.1008877 0.6145224 -0.3520142
external PRESSURE = -12.3516169 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 -.530E+01 0.849E+00 -.470E+01 0.369E-04 -.272E-04 0.652E-04
-.412E+02 0.109E+03 0.304E+02 0.465E+02 -.110E+03 -.350E+02 -.527E+01 0.832E+00 0.465E+01 0.579E-04 0.124E-03 -.500E-04
0.123E+02 -.708E+02 -.677E+01 -.124E+02 0.695E+02 0.655E+01 -.407E+00 0.449E+01 0.107E+01 0.111E-03 -.451E-03 -.199E-03
0.372E+02 -.468E+03 -.681E+02 -.429E+02 0.474E+03 0.754E+02 0.608E+01 -.581E+01 -.754E+01 0.433E-03 0.487E-03 -.704E-03
-.211E+03 -.767E+03 -.864E+02 0.255E+03 0.782E+03 0.795E+02 -.438E+02 -.151E+02 0.698E+01 -.640E-03 0.308E-04 -.135E-02
0.319E+02 -.764E+03 0.357E+03 -.284E+02 0.781E+03 -.402E+03 -.369E+01 -.172E+02 0.460E+02 0.631E-03 0.309E-03 0.137E-02
0.543E+02 -.787E+03 -.329E+03 -.674E+02 0.803E+03 0.372E+03 0.131E+02 -.167E+02 -.439E+02 -.508E-03 -.209E-03 -.149E-02
0.179E+03 -.750E+03 0.192E+02 -.217E+03 0.761E+03 -.724E+01 0.381E+02 -.117E+02 -.122E+02 0.378E-03 0.451E-03 0.307E-03
0.593E+02 -.838E+03 -.921E+02 -.624E+02 0.877E+03 0.999E+02 0.319E+01 -.408E+02 -.819E+01 0.356E-03 -.240E-02 -.965E-03
-.196E+03 -.864E+03 0.260E+03 0.207E+03 0.878E+03 -.274E+03 -.104E+02 -.147E+02 0.142E+02 -.131E-02 -.190E-02 0.196E-02
-----------------------------------------------------------------------------------------------
-.739E+02 0.306E+02 0.266E+02 -.171E-12 -.114E-11 0.341E-12 0.739E+02 -.306E+02 -.266E+02 0.330E-03 0.129E-01 -.168E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50325 7.78350 0.68320 -0.001997 0.002791 0.007625
6.50746 9.75526 4.81772 -0.005499 -0.001426 -0.037037
0.75532 7.77903 2.08810 0.000046 -0.001856 -0.008874
0.75642 9.70745 3.44290 -0.002761 0.002086 0.028171
6.56844 13.71684 4.73072 -0.070531 -0.117883 -0.039982
0.78878 13.60891 3.32578 0.013359 0.049328 0.043691
6.49541 11.61560 0.71718 0.043029 -0.015567 -0.008364
6.47586 5.81201 4.79000 0.003841 -0.008708 0.018483
0.76055 11.60990 2.08237 0.010530 0.008546 -0.035917
0.72749 5.79293 3.40368 0.000955 -0.008929 -0.017662
2.52671 16.64871 5.66539 -0.473694 -0.323389 -0.590029
6.50589 7.79597 6.12041 0.002482 -0.003422 0.012740
6.50774 9.72447 10.17775 0.001659 -0.011379 -0.032576
0.75683 7.81299 7.52077 0.003136 -0.014934 -0.015209
0.76442 9.79340 8.80588 -0.003597 -0.013141 0.063401
6.50508 13.60131 10.28572 0.090532 0.095186 -0.044368
0.75873 13.71446 8.93726 0.078379 -0.112814 -0.041042
6.51764 11.75208 6.08863 -0.003390 0.009903 0.017467
6.47619 5.79216 10.21415 0.001252 -0.008313 0.016684
0.76224 11.76827 7.48883 -0.008257 0.231725 0.117270
0.72950 5.81723 8.83280 0.000774 -0.017108 -0.014707
2.67166 7.78334 0.68409 0.004795 0.001160 0.005996
2.67711 9.74485 4.80991 0.003126 0.034608 -0.029895
4.58795 7.78643 2.08793 0.000107 -0.002210 -0.000035
4.59542 9.71458 3.44520 0.003621 -0.036595 0.043809
2.70489 13.65774 4.69102 0.074941 0.055807 0.027592
4.64827 13.65471 3.35744 -0.015220 0.036407 0.023526
2.69579 11.61352 0.73154 -0.024935 0.000312 -0.002739
2.64374 5.80550 4.78799 -0.000654 -0.003318 0.022252
4.60382 11.63871 2.12398 0.004522 -0.027855 -0.090695
4.56015 5.79865 3.40416 0.001975 -0.001830 -0.020917
2.67000 7.78913 6.11992 0.002861 0.003193 0.005760
2.68186 9.72621 10.18260 -0.001347 0.003814 -0.021219
4.58794 7.80214 7.51305 0.001302 0.003152 -0.006941
4.59428 9.77727 8.80196 -0.000495 0.009155 0.034977
2.68430 13.59424 10.30182 -0.162468 0.012046 0.029431
4.58248 13.67472 8.93124 -0.074493 -0.001827 -0.079266
2.68503 11.73092 6.10088 -0.028678 0.089779 0.019019
2.64454 5.79212 10.21556 0.001372 -0.007946 0.019645
4.60307 11.76349 7.49349 -0.000178 0.014368 0.015655
4.55988 5.81113 8.83218 0.001369 -0.010910 -0.016109
4.64010 16.71239 8.03637 0.202516 -0.013199 0.052142
2.70895 15.03571 5.63823 -0.101069 -0.057248 -0.030827
0.85874 14.93515 2.28725 0.019666 0.009009 0.058119
2.55983 4.50542 5.86252 0.003224 0.009240 -0.011402
0.64195 4.48373 2.34010 0.003042 0.004270 0.012175
2.77875 14.91780 0.50276 0.077819 -0.008969 -0.041869
0.97372 15.20368 8.26783 0.406876 0.010820 -0.001128
2.55880 4.48610 0.44559 0.002292 0.004775 -0.012824
0.64458 4.53131 7.74163 0.002540 0.000695 0.012442
6.55780 15.04083 5.73469 -0.139643 -0.106797 0.033103
4.70725 14.95284 2.28556 0.028194 -0.015035 0.079750
6.39014 4.51370 5.86648 0.003060 0.004743 -0.010156
4.47617 4.49029 2.33933 0.002313 0.007016 0.014102
6.60809 14.93361 0.47744 -0.004736 -0.005658 -0.035113
4.53269 15.09023 8.04609 0.032152 0.179968 0.027534
6.39124 4.48671 0.44472 0.002520 0.006156 -0.013095
4.47476 4.52265 7.74417 0.003112 0.002497 0.012473
0.09605 15.03397 1.63328 -0.034745 -0.021239 -0.021299
7.15098 4.43045 6.51838 0.001568 0.007069 0.000020
1.40127 4.39478 1.68887 0.000228 0.006273 -0.000258
2.01181 15.03322 1.14855 -0.016590 -0.009531 0.004769
0.38471 15.83022 7.81709 -0.329335 -0.176329 0.116368
7.15003 4.39805 1.09681 0.000406 0.005167 -0.000729
1.40706 4.44046 7.09278 0.000824 0.004302 -0.001111
7.24810 15.72814 5.68716 0.025318 0.107648 -0.125126
3.93788 15.04505 1.63479 -0.041875 -0.027555 0.019583
3.31946 4.42063 6.51519 0.003479 0.009298 -0.001160
5.23481 4.40040 1.68732 0.000576 0.008949 0.001987
5.84758 15.03523 1.13307 -0.056854 0.036690 0.053425
3.31818 4.39830 1.09685 0.000093 0.006856 0.001330
5.23662 4.43630 7.09375 0.001494 0.003870 -0.000271
3.36215 18.93583 7.04347 -0.430176 3.109901 0.851418
3.61915 17.36934 6.77308 0.358767 0.566735 -0.291104
6.16309 17.15304 7.80421 -0.307868 -0.018511 0.041725
2.61607 17.17753 4.16071 -0.182922 -0.044567 0.399441
4.20735 17.24536 9.48703 0.066117 -0.024499 -0.608991
0.97676 16.92060 6.12895 0.630007 0.091145 -0.253656
3.26701 19.97215 7.27362 0.071065 -2.662024 -0.389422
4.40831 18.34342 5.59382 0.224772 -0.923935 0.638022
-----------------------------------------------------------------------------------
total drift: 0.043835 -0.022522 -0.005133
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.7608959372 eV
energy without entropy= -444.7331638517 energy(sigma->0) = -444.75165191
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.706
2 0.723 0.928 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 0.923 0.161 1.788
6 0.708 0.931 0.151 1.790
7 0.725 0.941 0.060 1.725
8 0.706 0.915 0.148 1.769
9 0.724 0.941 0.060 1.725
10 0.706 0.917 0.148 1.771
11 0.624 0.935 0.467 2.025
12 0.725 0.927 0.057 1.709
13 0.723 0.931 0.062 1.715
14 0.725 0.925 0.057 1.707
15 0.723 0.922 0.060 1.705
16 0.710 0.930 0.151 1.791
17 0.703 0.915 0.167 1.786
18 0.724 0.923 0.056 1.704
19 0.706 0.917 0.148 1.772
20 0.725 0.916 0.055 1.696
21 0.706 0.916 0.148 1.770
22 0.724 0.926 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 0.934 0.063 1.719
26 0.706 0.911 0.156 1.773
27 0.709 0.924 0.151 1.783
28 0.725 0.942 0.060 1.726
29 0.706 0.915 0.148 1.769
30 0.725 0.941 0.059 1.725
31 0.706 0.916 0.148 1.770
32 0.725 0.927 0.057 1.709
33 0.723 0.930 0.062 1.714
34 0.725 0.926 0.057 1.708
35 0.723 0.923 0.060 1.706
36 0.709 0.930 0.151 1.790
37 0.705 0.913 0.157 1.775
38 0.723 0.923 0.056 1.702
39 0.706 0.918 0.148 1.772
40 0.723 0.919 0.056 1.698
41 0.706 0.916 0.148 1.770
42 0.620 0.932 0.470 2.022
43 1.237 2.968 0.005 4.210
44 1.247 2.936 0.009 4.192
45 1.247 2.932 0.009 4.188
46 1.247 2.931 0.009 4.187
47 1.247 2.936 0.009 4.192
48 1.238 2.960 0.009 4.207
49 1.247 2.931 0.009 4.187
50 1.247 2.932 0.009 4.188
51 1.244 2.944 0.010 4.198
52 1.247 2.935 0.009 4.191
53 1.247 2.932 0.009 4.188
54 1.247 2.931 0.009 4.187
55 1.248 2.934 0.009 4.191
56 1.237 2.965 0.005 4.207
57 1.247 2.931 0.009 4.187
58 1.247 2.932 0.009 4.188
59 0.137 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.137 0.006 0.000 0.143
63 0.148 0.006 0.000 0.155
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.148 0.006 0.000 0.155
67 0.136 0.006 0.000 0.142
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.137 0.006 0.000 0.144
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.115 0.005 0.000 0.120
74 1.001 2.044 0.010 3.055
75 1.474 3.748 0.005 5.227
76 1.476 3.743 0.006 5.225
77 1.476 3.739 0.006 5.221
78 1.473 3.747 0.005 5.225
79 1.473 3.708 0.005 5.186
80 1.501 3.584 0.003 5.089
--------------------------------------------------
tot 61.78 110.29 4.96 177.03
total amount of memory used by VASP MPI-rank0 810229. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9214. 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): 792.851
User time (sec): 791.035
System time (sec): 1.816
Elapsed time (sec): 792.909
Maximum memory used (kb): 1573444.
Average memory used (kb): N/A
Minor page faults: 172144
Major page faults: 0
Voluntary context switches: 8875