./iterations/neb0_image05_iter71_OUTCAR.out output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.20 00:04:38
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.849 0.308 0.064- 13 2.37 3 2.37 24 2.37 19 2.39
2 0.849 0.385 0.444- 25 2.35 4 2.35 12 2.36 18 2.37
3 0.099 0.307 0.193- 4 2.36 1 2.37 22 2.37 10 2.38
4 0.098 0.384 0.318- 9 2.34 2 2.35 23 2.35 3 2.36
5 0.855 0.540 0.436- 51 1.68 27 2.35 6 2.35 18 2.38
6 0.101 0.537 0.307- 44 1.69 26 2.34 9 2.35 5 2.35
7 0.850 0.459 0.063- 13 2.34 9 2.35 30 2.35 16 2.36
8 0.845 0.230 0.442- 53 1.69 10 2.36 31 2.36 12 2.39
9 0.098 0.458 0.191- 4 2.34 7 2.35 28 2.35 6 2.35
10 0.095 0.229 0.314- 46 1.69 29 2.36 8 2.36 3 2.38
11 0.331 0.656 0.516- 76 1.59 43 1.60 78 1.60 74 1.76
12 0.849 0.308 0.565- 2 2.36 34 2.37 14 2.37 8 2.39
13 0.850 0.384 0.938- 7 2.34 15 2.35 35 2.35 1 2.37
14 0.099 0.309 0.693- 15 2.36 12 2.37 32 2.37 21 2.39
15 0.099 0.387 0.813- 13 2.35 33 2.35 14 2.36 20 2.38
16 0.853 0.538 0.947- 55 1.69 17 2.35 37 2.35 7 2.36
17 0.106 0.541 0.826- 48 1.66 36 2.34 16 2.35 20 2.40
18 0.850 0.463 0.564- 40 2.36 20 2.36 2 2.37 5 2.38
19 0.845 0.229 0.942- 57 1.69 41 2.36 21 2.36 1 2.39
20 0.099 0.465 0.693- 18 2.36 38 2.36 15 2.38 17 2.40
21 0.095 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.349 0.307 0.064- 33 2.36 3 2.37 24 2.37 39 2.38
23 0.349 0.385 0.443- 25 2.35 4 2.35 32 2.36 38 2.37
24 0.599 0.308 0.193- 25 2.36 1 2.37 22 2.37 31 2.39
25 0.600 0.384 0.318- 30 2.34 2 2.35 23 2.35 24 2.36
26 0.352 0.537 0.430- 43 1.69 6 2.34 27 2.35 38 2.38
27 0.607 0.538 0.309- 52 1.69 26 2.35 5 2.35 30 2.36
28 0.351 0.458 0.068- 33 2.34 30 2.35 36 2.35 9 2.35
29 0.345 0.230 0.442- 45 1.69 10 2.36 31 2.36 32 2.39
30 0.603 0.459 0.192- 25 2.34 28 2.35 7 2.35 27 2.36
31 0.595 0.229 0.314- 54 1.69 29 2.36 8 2.36 24 2.39
32 0.349 0.308 0.565- 23 2.36 34 2.37 14 2.37 29 2.39
33 0.349 0.384 0.939- 28 2.34 15 2.35 35 2.35 22 2.36
34 0.599 0.308 0.693- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.599 0.386 0.813- 13 2.35 33 2.35 34 2.36 40 2.38
36 0.354 0.536 0.953- 47 1.69 17 2.34 37 2.35 28 2.35
37 0.600 0.539 0.824- 56 1.69 36 2.35 16 2.35 40 2.38
38 0.348 0.463 0.565- 40 2.36 20 2.36 23 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 0.600 0.464 0.692- 38 2.36 18 2.36 35 2.38 37 2.38
41 0.595 0.230 0.815- 58 1.69 39 2.36 19 2.36 34 2.39
42 0.606 0.659 0.737- 75 1.59 77 1.59 56 1.60 74 1.76
43 0.346 0.593 0.514- 11 1.60 26 1.69
44 0.110 0.590 0.213- 59 1.01 6 1.69
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 0.364 0.589 0.048- 62 1.01 36 1.69
48 0.132 0.599 0.757- 63 0.97 17 1.66
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.085 0.179 0.715- 65 1.00 21 1.69
51 0.851 0.593 0.528- 66 0.97 5 1.68
52 0.613 0.590 0.214- 67 1.01 27 1.69
53 0.834 0.178 0.541- 60 1.00 8 1.69
54 0.584 0.177 0.216- 69 1.00 31 1.69
55 0.860 0.591 0.044- 70 1.01 16 1.69
56 0.591 0.596 0.742- 42 1.60 37 1.69
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.585 0.179 0.715- 72 1.00 41 1.69
59 0.012 0.593 0.152- 44 1.01
60 0.933 0.175 0.602- 53 1.00
61 0.183 0.174 0.156- 46 1.00
62 0.263 0.594 0.106- 47 1.01
63 0.031 0.620 0.733- 48 0.97
64 0.933 0.174 0.101- 57 1.00
65 0.184 0.176 0.655- 50 1.00
66 0.936 0.621 0.515- 51 0.97
67 0.513 0.593 0.153- 52 1.01
68 0.434 0.175 0.601- 45 1.00
69 0.683 0.174 0.156- 54 1.00
70 0.761 0.594 0.105- 55 1.01
71 0.433 0.174 0.101- 49 1.00
72 0.684 0.175 0.655- 58 1.00
73 0.413 0.757 0.669- 79 0.95
74 0.488 0.686 0.612- 80 1.47 11 1.76 42 1.76
75 0.804 0.676 0.719- 42 1.59
76 0.351 0.680 0.382- 11 1.59
77 0.536 0.686 0.859- 42 1.59
78 0.139 0.671 0.562- 11 1.60
79 0.408 0.794 0.686- 73 0.95
80 0.618 0.711 0.531- 74 1.47
LATTYP: Found a simple orthorhombic cell.
ALAT = 7.6631000000
B/A-ratio = 1.4142135689
C/A-ratio = 3.3049549138
Lattice vectors:
A1 = ( -7.6631000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 10.8372600000)
A3 = ( 0.0000000000, 25.3262000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2103.2651
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
position of ions in fractional coordinates (direct lattice)
0.848814420 0.307667440 0.063634900
0.849244310 0.385136830 0.444189500
0.098785420 0.307407520 0.192642980
0.098258530 0.383650730 0.318149680
0.854689030 0.539835490 0.436479450
0.101260230 0.536608570 0.307380010
0.850057120 0.459373330 0.062901750
0.845222850 0.229656840 0.442005640
0.097903920 0.458415350 0.190502460
0.095058500 0.228976050 0.314218910
0.331245910 0.655939240 0.516214130
0.849339300 0.307892160 0.565278180
0.849616000 0.384052100 0.937960050
0.099347210 0.308714600 0.693273950
0.099467920 0.386640330 0.813009540
0.852507180 0.538442530 0.947492610
0.106266540 0.541123070 0.826413420
0.850178810 0.463491510 0.564294560
0.845226340 0.228991570 0.942413640
0.098806490 0.465246350 0.693309330
0.095448600 0.229979280 0.814994820
0.348895910 0.307440090 0.063666860
0.349094010 0.385005510 0.442824350
0.598879160 0.307728200 0.192914100
0.600153010 0.383977730 0.318491860
0.352462000 0.536883930 0.430479240
0.606512420 0.537532820 0.309014780
0.351453500 0.457908300 0.068436570
0.345049070 0.229627380 0.441820300
0.603299540 0.458892050 0.191636240
0.595147530 0.229165640 0.314269700
0.348735750 0.307861250 0.564650800
0.349176980 0.383892920 0.938605650
0.598732870 0.308319670 0.692671520
0.599315970 0.386011070 0.813334300
0.353912510 0.536311080 0.952840410
0.600201260 0.539040860 0.824474950
0.348480470 0.462783090 0.565246550
0.345236520 0.228877660 0.942609460
0.599772960 0.464051960 0.691596080
0.595082290 0.229694770 0.814959940
0.606367880 0.658680980 0.736575650
0.345598430 0.593042960 0.513857570
0.110224820 0.589889380 0.213205540
0.334476650 0.178229230 0.540940470
0.084251770 0.177181430 0.216158280
0.364300820 0.589223280 0.047605000
0.131546260 0.599121700 0.756610450
0.334385900 0.177189960 0.040930420
0.084639890 0.178983540 0.714719320
0.851312820 0.593252000 0.527968710
0.612816090 0.590378130 0.214080560
0.834429120 0.178254880 0.541161040
0.584498280 0.177376500 0.216163250
0.859942840 0.590807460 0.043893370
0.590766480 0.595805250 0.742480860
0.834385310 0.177284750 0.040727390
0.584512420 0.178634000 0.714861200
0.011766430 0.593433900 0.152106490
0.933413170 0.175159610 0.601509600
0.182994060 0.173776580 0.155837970
0.263352830 0.593691970 0.106106730
0.030899410 0.619830700 0.732609870
0.933080490 0.173867870 0.101092310
0.183756770 0.175541060 0.654566640
0.935541050 0.621146970 0.514675640
0.513094220 0.593446730 0.153379460
0.433519610 0.174971260 0.601148530
0.683199390 0.174025650 0.155804100
0.761320440 0.593919650 0.105094120
0.433123710 0.173901030 0.101297550
0.683616030 0.175341910 0.654639310
0.413256310 0.757091830 0.669461920
0.488164080 0.685759310 0.612040580
0.804288580 0.675940470 0.718645900
0.351419200 0.680389360 0.382090920
0.536470780 0.685705190 0.859493990
0.138928420 0.671378480 0.562107400
0.408329540 0.794002540 0.686384440
0.617713850 0.710529930 0.530915520
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)
0.84881442 0.30766744 0.06363490
0.84924431 0.38513683 0.44418950
0.09878542 0.30740752 0.19264298
0.09825853 0.38365073 0.31814968
0.85468903 0.53983549 0.43647945
0.10126023 0.53660857 0.30738001
0.85005712 0.45937333 0.06290175
0.84522285 0.22965684 0.44200564
0.09790392 0.45841535 0.19050246
0.09505850 0.22897605 0.31421891
0.33124591 0.65593924 0.51621413
0.84933930 0.30789216 0.56527818
0.84961600 0.38405210 0.93796005
0.09934721 0.30871460 0.69327395
0.09946792 0.38664033 0.81300954
0.85250718 0.53844253 0.94749261
0.10626654 0.54112307 0.82641342
0.85017881 0.46349151 0.56429456
0.84522634 0.22899157 0.94241364
0.09880649 0.46524635 0.69330933
0.09544860 0.22997928 0.81499482
0.34889591 0.30744009 0.06366686
0.34909401 0.38500551 0.44282435
0.59887916 0.30772820 0.19291410
0.60015301 0.38397773 0.31849186
0.35246200 0.53688393 0.43047924
0.60651242 0.53753282 0.30901478
0.35145350 0.45790830 0.06843657
0.34504907 0.22962738 0.44182030
0.60329954 0.45889205 0.19163624
0.59514753 0.22916564 0.31426970
0.34873575 0.30786125 0.56465080
0.34917698 0.38389292 0.93860565
0.59873287 0.30831967 0.69267152
0.59931597 0.38601107 0.81333430
0.35391251 0.53631108 0.95284041
0.60020126 0.53904086 0.82447495
0.34848047 0.46278309 0.56524655
0.34523652 0.22887766 0.94260946
0.59977296 0.46405196 0.69159608
0.59508229 0.22969477 0.81495994
0.60636788 0.65868098 0.73657565
0.34559843 0.59304296 0.51385757
0.11022482 0.58988938 0.21320554
0.33447665 0.17822923 0.54094047
0.08425177 0.17718143 0.21615828
0.36430082 0.58922328 0.04760500
0.13154626 0.59912170 0.75661045
0.33438590 0.17718996 0.04093042
0.08463989 0.17898354 0.71471932
0.85131282 0.59325200 0.52796871
0.61281609 0.59037813 0.21408056
0.83442912 0.17825488 0.54116104
0.58449828 0.17737650 0.21616325
0.85994284 0.59080746 0.04389337
0.59076648 0.59580525 0.74248086
0.83438531 0.17728475 0.04072739
0.58451242 0.17863400 0.71486120
0.01176643 0.59343390 0.15210649
0.93341317 0.17515961 0.60150960
0.18299406 0.17377658 0.15583797
0.26335283 0.59369197 0.10610673
0.03089941 0.61983070 0.73260987
0.93308049 0.17386787 0.10109231
0.18375677 0.17554106 0.65456664
0.93554105 0.62114697 0.51467564
0.51309422 0.59344673 0.15337946
0.43351961 0.17497126 0.60114853
0.68319939 0.17402565 0.15580410
0.76132044 0.59391965 0.10509412
0.43312371 0.17390103 0.10129755
0.68361603 0.17534191 0.65463931
0.41325631 0.75709183 0.66946192
0.48816408 0.68575931 0.61204058
0.80428858 0.67594047 0.71864590
0.35141920 0.68038936 0.38209092
0.53647078 0.68570519 0.85949399
0.13892842 0.67137848 0.56210740
0.40832954 0.79400254 0.68638444
0.61771385 0.71052993 0.53091552
position of ions in cartesian coordinates (Angst):
6.50454978 7.79204712 0.68962796
6.50784407 9.75405238 4.81379710
0.75700255 7.78546433 2.08772206
0.75296494 9.71641512 3.44787080
6.54956751 13.67198159 4.73024128
0.77596727 13.59025597 3.33115709
6.51407272 11.63418083 0.68168262
6.47702722 5.81633506 4.79013004
0.75024753 11.60991884 2.06452469
0.72844279 5.79909324 3.40527202
2.53837053 16.61244838 5.59434674
6.50857199 7.79773842 6.12606661
6.51069237 9.72658030 10.16491693
0.76130760 7.81856770 7.51319005
0.76223262 9.79213033 8.81079577
6.53284777 13.63670320 10.26822376
0.81433112 13.70459110 8.95605710
6.51500524 11.73847868 6.11540686
6.47705397 5.79948630 10.21318164
0.75716401 11.78292211 7.51357347
0.73143217 5.82450124 8.83231076
2.67362425 7.78628921 0.68997432
2.67514231 9.75072655 4.79900262
4.58927089 7.79358594 2.09066026
4.59903253 9.72469679 3.45157909
2.70095155 13.59722979 4.66521545
4.64776533 13.61366371 3.34887351
2.69322332 11.59707719 0.74166490
2.64414553 5.81558895 4.78812146
4.62314470 11.62199184 2.07681176
4.56067504 5.80389483 3.40582245
2.67239693 7.79695559 6.11926753
2.67577812 9.72254887 10.17191347
4.58814986 7.80856563 7.50666136
4.59261821 9.77619356 8.81431528
2.71206696 13.58272167 10.32617926
4.59940228 13.65185663 8.93504940
2.67044069 11.72053709 6.12572383
2.64558198 5.79660139 10.21530380
4.59612017 11.75267275 7.49500653
4.56017510 5.81729568 8.83193276
4.64665770 16.68188624 7.98246183
2.64835533 15.01952461 5.56880809
0.84466382 14.93965642 2.31056387
2.56312802 4.51386912 5.86231252
0.64562974 4.48733233 2.34256348
2.79167361 14.92278663 0.51590776
1.00805215 15.17347600 8.19958417
2.56243259 4.48754836 0.44357360
0.64860394 4.53297293 7.74559910
6.52369527 15.02481880 5.72173418
4.69607098 14.95203460 2.32004669
6.39431379 4.51451874 5.86470289
4.47906877 4.49227271 2.34261734
6.58982798 14.96290789 0.47568386
4.52710261 15.08948292 8.04645812
6.39397807 4.48994904 0.44137331
4.47917713 4.52412041 7.74713669
0.09016733 15.02942564 1.64841758
7.15283846 4.43612731 6.51871593
1.40230178 4.40110042 1.68885660
2.01809907 15.03596157 1.14990622
0.23678527 15.69795627 7.93948364
7.15028910 4.40341245 1.09556365
1.40814650 4.44578799 7.09370887
7.16914462 15.73129239 5.57767373
3.93189232 15.02975057 1.66221309
3.32210412 4.43135713 6.51480292
5.23542525 4.40740842 1.68848954
5.83407466 15.04172784 1.13893230
3.31907030 4.40425227 1.09778789
5.23861800 4.44074428 7.09449641
3.16682443 19.17425910 7.25513289
3.74085016 17.36767744 6.63284290
6.16334382 17.11900353 7.78815247
2.69296047 17.23167701 4.14081864
4.11102923 17.36630678 9.31455984
1.06462238 17.00346566 6.09170404
3.12907010 20.10906713 7.43852664
4.73360300 17.99502311 5.75366953
--------------------------------------------------------------------------------------------------------
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 810203. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9188. 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 2343
Maximum index for augmentation-charges 4210 (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) : 0.2092978E+04 (-0.1161502E+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 = 23166.83537308
-Hartree energ DENC = -37340.55226575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.36324919
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01270027
eigenvalues EBANDS = -543.74301206
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2092.97799706 eV
energy without entropy = 2092.99069734 energy(sigma->0) = 2092.98223049
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) :-0.2233458E+04 (-0.2142163E+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 = 23166.83537308
-Hartree energ DENC = -37340.55226575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.36324919
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00428780
eigenvalues EBANDS = -2777.21818888
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -140.48019168 eV
energy without entropy = -140.48447948 energy(sigma->0) = -140.48162095
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.3221607E+03 (-0.3189867E+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 = 23166.83537308
-Hartree energ DENC = -37340.55226575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.36324919
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00324079
eigenvalues EBANDS = -3099.37781179
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -462.64086160 eV
energy without entropy = -462.64410239 energy(sigma->0) = -462.64194186
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.1243906E+02 (-0.1237440E+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 = 23166.83537308
-Hartree energ DENC = -37340.55226575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.36324919
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00354808
eigenvalues EBANDS = -3111.81718083
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.07992335 eV
energy without entropy = -475.08347143 energy(sigma->0) = -475.08110604
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) :-0.4764049E+00 (-0.4759458E+00)
number of electron 325.9999990 magnetization
augmentation part 11.8394895 magnetization
Broyden mixing:
rms(total) = 0.42272E+01 rms(broyden)= 0.42231E+01
rms(prec ) = 0.43814E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23166.83537308
-Hartree energ DENC = -37340.55226575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.36324919
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00356194
eigenvalues EBANDS = -3112.29359964
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.55632829 eV
energy without entropy = -475.55989023 energy(sigma->0) = -475.55751561
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.2941812E+02 (-0.1263612E+02)
number of electron 325.9999990 magnetization
augmentation part 9.5051489 magnetization
Broyden mixing:
rms(total) = 0.24921E+01 rms(broyden)= 0.24912E+01
rms(prec ) = 0.25186E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0708
1.0708
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23166.83537308
-Hartree energ DENC = -37735.68135393
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.30509606
PAW double counting = 19932.60936783 -19263.18857718
entropy T*S EENTRO = 0.00407811
eigenvalues EBANDS = -2706.90406430
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.13820613 eV
energy without entropy = -446.14228424 energy(sigma->0) = -446.13956550
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1752
total energy-change (2. order) :-0.1486463E+00 (-0.1575917E+01)
number of electron 325.9999991 magnetization
augmentation part 8.9477916 magnetization
Broyden mixing:
rms(total) = 0.10521E+01 rms(broyden)= 0.10519E+01
rms(prec ) = 0.10770E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1972
1.1972 1.1972
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23166.83537308
-Hartree energ DENC = -37804.99935170
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.19522451
PAW double counting = 28346.75275683 -27677.42134774
entropy T*S EENTRO = 0.00341345
eigenvalues EBANDS = -2643.53479508
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.28685244 eV
energy without entropy = -446.29026589 energy(sigma->0) = -446.28799026
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2120
total energy-change (2. order) : 0.4999615E+00 (-0.1820319E+00)
number of electron 325.9999991 magnetization
augmentation part 9.1651213 magnetization
Broyden mixing:
rms(total) = 0.45010E+00 rms(broyden)= 0.45006E+00
rms(prec ) = 0.46338E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4732
1.0401 1.0401 2.3396
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23166.83537308
-Hartree energ DENC = -37821.02728703
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.16284881
PAW double counting = 31725.14121861 -31055.59308758
entropy T*S EENTRO = 0.00324639
eigenvalues EBANDS = -2629.19107740
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.78689092 eV
energy without entropy = -445.79013731 energy(sigma->0) = -445.78797305
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) : 0.4590850E-01 (-0.5165196E-01)
number of electron 325.9999990 magnetization
augmentation part 9.2233811 magnetization
Broyden mixing:
rms(total) = 0.85052E-01 rms(broyden)= 0.85022E-01
rms(prec ) = 0.90208E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4380
2.4985 1.0955 1.0955 1.0623
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23166.83537308
-Hartree energ DENC = -37868.83411221
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.30828812
PAW double counting = 34782.28794954 -34112.94896332
entropy T*S EENTRO = 0.00327402
eigenvalues EBANDS = -2585.27466586
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.74098242 eV
energy without entropy = -445.74425644 energy(sigma->0) = -445.74207376
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.9022478E-02 (-0.1283078E-01)
number of electron 325.9999990 magnetization
augmentation part 9.1800236 magnetization
Broyden mixing:
rms(total) = 0.50123E-01 rms(broyden)= 0.50080E-01
rms(prec ) = 0.53619E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4638
2.3914 1.7755 0.9944 1.0789 1.0789
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23166.83537308
-Hartree energ DENC = -37880.19280786
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.06993930
PAW double counting = 35166.64672519 -34497.26127915
entropy T*S EENTRO = 0.00326500
eigenvalues EBANDS = -2574.73309466
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.75000490 eV
energy without entropy = -445.75326989 energy(sigma->0) = -445.75109323
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) :-0.3994327E-02 (-0.1965928E-02)
number of electron 325.9999990 magnetization
augmentation part 9.1942909 magnetization
Broyden mixing:
rms(total) = 0.17930E-01 rms(broyden)= 0.17915E-01
rms(prec ) = 0.21392E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4630
2.5478 1.9904 1.1569 0.9792 1.0519 1.0519
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23166.83537308
-Hartree energ DENC = -37879.40044146
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.93715136
PAW double counting = 35011.25235099 -34341.74371398
entropy T*S EENTRO = 0.00324817
eigenvalues EBANDS = -2575.51984159
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.75399922 eV
energy without entropy = -445.75724739 energy(sigma->0) = -445.75508195
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) :-0.2393473E-02 (-0.5958136E-03)
number of electron 325.9999990 magnetization
augmentation part 9.1971705 magnetization
Broyden mixing:
rms(total) = 0.10969E-01 rms(broyden)= 0.10964E-01
rms(prec ) = 0.13879E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4996
2.7664 2.4536 0.9474 1.1120 1.1120 1.0529 1.0529
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23166.83537308
-Hartree energ DENC = -37882.55168773
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.11667952
PAW double counting = 35015.45842158 -34345.94827664
entropy T*S EENTRO = 0.00324636
eigenvalues EBANDS = -2572.55202307
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.75639270 eV
energy without entropy = -445.75963906 energy(sigma->0) = -445.75747482
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) :-0.2209839E-02 (-0.2940897E-03)
number of electron 325.9999990 magnetization
augmentation part 9.1910821 magnetization
Broyden mixing:
rms(total) = 0.64358E-02 rms(broyden)= 0.64295E-02
rms(prec ) = 0.86069E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4200
2.6777 2.2873 1.0936 1.0392 1.1180 1.1180 1.0133 1.0133
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23166.83537308
-Hartree energ DENC = -37884.68645269
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.21362666
PAW double counting = 34996.59577987 -34327.07937371
entropy T*S EENTRO = 0.00324195
eigenvalues EBANDS = -2570.52267190
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.75860254 eV
energy without entropy = -445.76184449 energy(sigma->0) = -445.75968319
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) :-0.8358058E-03 (-0.4720084E-04)
number of electron 325.9999990 magnetization
augmentation part 9.1936631 magnetization
Broyden mixing:
rms(total) = 0.44337E-02 rms(broyden)= 0.44318E-02
rms(prec ) = 0.67437E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4189
2.8248 2.2832 1.5898 1.0136 1.0136 1.1162 1.1162 0.9732 0.8397
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23166.83537308
-Hartree energ DENC = -37884.59973846
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.20585472
PAW double counting = 34990.90748910 -34321.39351048
entropy T*S EENTRO = 0.00324217
eigenvalues EBANDS = -2570.60002268
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.75943834 eV
energy without entropy = -445.76268051 energy(sigma->0) = -445.76051907
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) :-0.2053305E-02 (-0.4253122E-04)
number of electron 325.9999990 magnetization
augmentation part 9.1929558 magnetization
Broyden mixing:
rms(total) = 0.29721E-02 rms(broyden)= 0.29704E-02
rms(prec ) = 0.45573E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5033
3.3863 2.4019 2.2741 1.0233 1.0233 1.0793 1.0793 1.1104 0.9060 0.7492
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23166.83537308
-Hartree energ DENC = -37885.42107736
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.24158320
PAW double counting = 34980.60378175 -34311.10037440
entropy T*S EENTRO = 0.00324165
eigenvalues EBANDS = -2569.80589378
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.76149165 eV
energy without entropy = -445.76473330 energy(sigma->0) = -445.76257220
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.2034033E-02 (-0.3330439E-04)
number of electron 325.9999990 magnetization
augmentation part 9.1938803 magnetization
Broyden mixing:
rms(total) = 0.25415E-02 rms(broyden)= 0.25403E-02
rms(prec ) = 0.32372E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5373
3.8353 2.5699 2.3924 1.0046 1.0046 1.0483 1.0483 1.0515 1.0515 1.0459
0.8573
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23166.83537308
-Hartree energ DENC = -37885.71096379
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.24655524
PAW double counting = 34971.01797902 -34301.51648430
entropy T*S EENTRO = 0.00324062
eigenvalues EBANDS = -2569.52109975
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.76352568 eV
energy without entropy = -445.76676630 energy(sigma->0) = -445.76460589
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.1102656E-02 (-0.2568246E-04)
number of electron 325.9999990 magnetization
augmentation part 9.1957774 magnetization
Broyden mixing:
rms(total) = 0.20223E-02 rms(broyden)= 0.20207E-02
rms(prec ) = 0.23630E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5529
4.2583 2.5987 2.3532 1.2331 1.2331 1.0505 1.0505 1.0955 0.9838 0.9838
0.8974 0.8974
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23166.83537308
-Hartree energ DENC = -37885.55608485
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.23806870
PAW double counting = 34974.53008250 -34305.02529259
entropy T*S EENTRO = 0.00324056
eigenvalues EBANDS = -2569.67188993
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.76462834 eV
energy without entropy = -445.76786890 energy(sigma->0) = -445.76570852
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) :-0.4523961E-03 (-0.8773050E-05)
number of electron 325.9999990 magnetization
augmentation part 9.1952456 magnetization
Broyden mixing:
rms(total) = 0.16394E-02 rms(broyden)= 0.16382E-02
rms(prec ) = 0.18585E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6296
5.0572 2.7537 2.3189 1.9299 1.0375 1.0375 1.0094 1.0094 1.0605 1.0605
1.0616 0.9245 0.9245
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23166.83537308
-Hartree energ DENC = -37885.50853589
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.24030809
PAW double counting = 34982.85859883 -34313.35318149
entropy T*S EENTRO = 0.00324043
eigenvalues EBANDS = -2569.72275798
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.76508073 eV
energy without entropy = -445.76832116 energy(sigma->0) = -445.76616087
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) :-0.2664858E-03 (-0.3669031E-05)
number of electron 325.9999990 magnetization
augmentation part 9.1951017 magnetization
Broyden mixing:
rms(total) = 0.87857E-03 rms(broyden)= 0.87814E-03
rms(prec ) = 0.10269E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7058
6.1437 2.9898 2.3770 2.3770 1.0872 1.0872 1.0372 1.0372 0.9458 0.9458
1.0006 1.0006 0.9260 0.9260
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23166.83537308
-Hartree energ DENC = -37885.38389755
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.23787789
PAW double counting = 34986.36597739 -34316.86046803
entropy T*S EENTRO = 0.00324068
eigenvalues EBANDS = -2569.84532487
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.76534722 eV
energy without entropy = -445.76858789 energy(sigma->0) = -445.76642744
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1672
total energy-change (2. order) :-0.1285696E-03 (-0.3811003E-05)
number of electron 325.9999990 magnetization
augmentation part 9.1948026 magnetization
Broyden mixing:
rms(total) = 0.73848E-03 rms(broyden)= 0.73764E-03
rms(prec ) = 0.81502E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6703
6.3507 3.0114 2.3826 2.3826 1.0079 1.0079 1.0092 1.0092 1.1150 1.1150
0.9967 0.9967 0.9269 0.9269 0.8167
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23166.83537308
-Hartree energ DENC = -37885.26848540
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.23688323
PAW double counting = 34988.52416700 -34319.01880469
entropy T*S EENTRO = 0.00324084
eigenvalues EBANDS = -2569.95972405
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.76547579 eV
energy without entropy = -445.76871663 energy(sigma->0) = -445.76655607
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1080
total energy-change (2. order) :-0.3705264E-04 (-0.6969668E-06)
number of electron 325.9999990 magnetization
augmentation part 9.1946700 magnetization
Broyden mixing:
rms(total) = 0.48090E-03 rms(broyden)= 0.48074E-03
rms(prec ) = 0.54365E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6960
6.8600 3.0593 2.4105 2.4105 1.0481 1.0481 1.3066 1.3066 0.9303 0.9303
0.9643 0.9643 1.0099 1.0099 0.9384 0.9384
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23166.83537308
-Hartree energ DENC = -37885.21159083
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.23655505
PAW double counting = 34988.23360725 -34318.72794531
entropy T*S EENTRO = 0.00324085
eigenvalues EBANDS = -2570.01662712
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.76551284 eV
energy without entropy = -445.76875369 energy(sigma->0) = -445.76659312
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1152
total energy-change (2. order) :-0.3813086E-04 (-0.6952656E-06)
number of electron 325.9999990 magnetization
augmentation part 9.1946841 magnetization
Broyden mixing:
rms(total) = 0.36069E-03 rms(broyden)= 0.36048E-03
rms(prec ) = 0.40990E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6908
7.1423 3.0496 2.4204 2.4204 1.6052 0.9989 0.9989 1.0220 1.0220 1.1783
1.1783 1.0600 1.0600 0.9579 0.9579 0.8361 0.8361
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23166.83537308
-Hartree energ DENC = -37885.14169166
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.23594665
PAW double counting = 34986.72426836 -34317.21817735
entropy T*S EENTRO = 0.00324084
eigenvalues EBANDS = -2570.08638509
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.76555097 eV
energy without entropy = -445.76879181 energy(sigma->0) = -445.76663125
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1072
total energy-change (2. order) :-0.2881493E-04 (-0.1754837E-06)
number of electron 325.9999990 magnetization
augmentation part 9.1946671 magnetization
Broyden mixing:
rms(total) = 0.27190E-03 rms(broyden)= 0.27185E-03
rms(prec ) = 0.30770E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7478
7.5107 3.5287 2.6431 2.3120 2.3120 1.0460 1.0460 1.1768 1.1768 1.1612
0.9476 0.9476 1.0182 1.0182 0.9633 0.9633 0.8445 0.8445
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23166.83537308
-Hartree energ DENC = -37885.08010520
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.23598026
PAW double counting = 34985.43560027 -34315.92984999
entropy T*S EENTRO = 0.00324082
eigenvalues EBANDS = -2570.14769322
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.76557979 eV
energy without entropy = -445.76882061 energy(sigma->0) = -445.76666006
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1128
total energy-change (2. order) :-0.2135854E-04 (-0.2510721E-06)
number of electron 325.9999990 magnetization
augmentation part 9.1946977 magnetization
Broyden mixing:
rms(total) = 0.11011E-03 rms(broyden)= 0.10994E-03
rms(prec ) = 0.13114E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7392
7.6699 3.7421 2.7900 2.3474 2.3474 1.0442 1.0442 1.2048 1.2048 0.9810
0.9810 0.9844 0.9844 1.0421 1.0421 1.0208 0.8753 0.8753 0.8644
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23166.83537308
-Hartree energ DENC = -37885.00487335
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.23521836
PAW double counting = 34984.71593810 -34315.21042695
entropy T*S EENTRO = 0.00324079
eigenvalues EBANDS = -2570.22194538
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.76560114 eV
energy without entropy = -445.76884194 energy(sigma->0) = -445.76668141
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 992
total energy-change (2. order) :-0.8297233E-05 (-0.1659386E-06)
number of electron 325.9999990 magnetization
augmentation part 9.1946977 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23166.83537308
-Hartree energ DENC = -37884.97578893
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.23515665
PAW double counting = 34984.78509880 -34315.27954213
entropy T*S EENTRO = 0.00324078
eigenvalues EBANDS = -2570.25102190
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.76560944 eV
energy without entropy = -445.76885022 energy(sigma->0) = -445.76668970
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.5201 0.7089 0.7167
(the norm of the test charge is 1.0000)
1 -89.2821 2 -89.3249 3 -89.2750 4 -89.3067 5 -89.6029
6 -89.5620 7 -89.2056 8 -89.6376 9 -89.1949 10 -89.6305
11 -91.3600 12 -89.2475 13 -89.2973 14 -89.2607 15 -89.3384
16 -89.5875 17 -89.5641 18 -89.3191 19 -89.6337 20 -89.3239
21 -89.6398 22 -89.2749 23 -89.3525 24 -89.2767 25 -89.2990
26 -89.7808 27 -89.5460 28 -89.1684 29 -89.6371 30 -89.1867
31 -89.6316 32 -89.2580 33 -89.2999 34 -89.2620 35 -89.3489
36 -89.5231 37 -89.8391 38 -89.3580 39 -89.6267 40 -89.3836
41 -89.6407 42 -91.2770 43 -76.8694 44 -76.4838 45 -76.4485
46 -76.4518 47 -76.4451 48 -76.3665 49 -76.4515 50 -76.4502
51 -76.4276 52 -76.4169 53 -76.4439 54 -76.4535 55 -76.4932
56 -76.8852 57 -76.4571 58 -76.4468 59 -39.7417 60 -39.7691
61 -39.7984 62 -39.7135 63 -40.4657 64 -39.8011 65 -39.7691
66 -40.5930 67 -39.6081 68 -39.7774 69 -39.8013 70 -39.7129
71 -39.7981 72 -39.7659 73 -39.7471 74 -70.9630 75 -81.5650
76 -81.3373 77 -81.2652 78 -81.7573 79 -79.3690 80 -81.7523
E-fermi : -0.0612 XC(G=0): -5.5326 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.1720 2.00000
2 -26.0078 2.00000
3 -25.8115 2.00000
4 -25.4070 2.00000
5 -25.3260 2.00000
6 -23.7294 2.00000
7 -21.2508 2.00000
8 -21.1848 2.00000
9 -21.1415 2.00000
10 -20.9888 2.00000
11 -20.8917 2.00000
12 -20.7567 2.00000
13 -20.6867 2.00000
14 -20.6718 2.00000
15 -20.6593 2.00000
16 -20.6562 2.00000
17 -20.6548 2.00000
18 -20.6528 2.00000
19 -20.6478 2.00000
20 -20.2177 2.00000
21 -20.1564 2.00000
22 -20.1246 2.00000
23 -16.4441 2.00000
24 -11.8754 2.00000
25 -11.2578 2.00000
26 -11.0566 2.00000
27 -10.8061 2.00000
28 -10.7519 2.00000
29 -10.6055 2.00000
30 -10.3462 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.126 26.689 0.002 0.001 0.000 0.003 0.001 0.000
26.689 37.246 0.002 0.001 0.000 0.004 0.002 0.000
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0.000 0.000 -0.000 -0.000 7.991 -0.000 -0.000 14.910
total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 29366.36092-34755.48205 28555.89079 57.59702 -16.29321 -81.55117
Hartree 33758.86310-28490.53568 32616.55812 2.47245 25.61597 -7.38790
E(xc) -1329.03246 -1330.16072 -1327.95286 0.23459 -0.09527 -0.25493
Local -67379.98592 58983.52236-65408.91418 -53.74034 -20.86379 68.17394
n-local 904.49957 905.61898 904.55497 1.54004 -2.92133 -0.69833
augment -25.35001 -20.17512 -22.21880 -0.99931 1.07234 3.02440
Kinetic 4561.52579 4544.46371 4517.63233 -7.10496 12.84444 18.42164
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 1.4376496 -18.1918654 -19.8929770 -0.0005125 -0.6408581 -0.2723515
in kB 1.0951399 -13.8577843 -15.1536184 -0.0003904 -0.4881782 -0.2074658
external PRESSURE = -9.3054209 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-----------------------------------------------------------------------------------------------
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POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50455 7.79205 0.68963 -0.005883 0.003278 0.005112
6.50784 9.75405 4.81380 0.014654 0.001958 0.030125
0.75700 7.78546 2.08772 -0.002665 0.009274 -0.000168
0.75296 9.71642 3.44787 -0.001055 -0.014371 -0.029944
6.54957 13.67198 4.73024 -0.019725 0.014486 0.004278
0.77597 13.59026 3.33116 -0.029618 -0.000943 -0.053100
6.51407 11.63418 0.68168 -0.010939 -0.069555 0.041479
6.47703 5.81634 4.79013 0.000036 -0.005964 0.010714
0.75025 11.60992 2.06452 0.034677 -0.024343 0.009598
0.72844 5.79909 3.40527 -0.002079 0.001614 -0.012827
2.53837 16.61245 5.59435 0.089993 0.149812 -0.278195
6.50857 7.79774 6.12607 -0.004404 -0.002037 -0.016082
6.51069 9.72658 10.16492 -0.014202 -0.035683 0.019069
0.76131 7.81857 7.51319 -0.003430 -0.023043 -0.005928
0.76223 9.79213 8.81080 0.012424 -0.025533 -0.005942
6.53285 13.63670 10.26822 0.051284 -0.008519 0.009929
0.81433 13.70459 8.95606 -0.040302 -0.109786 0.017918
6.51501 11.73848 6.11541 0.012312 0.000137 0.003477
6.47705 5.79949 10.21318 0.002525 0.015527 0.016377
0.75716 11.78292 7.51357 0.008415 0.008555 0.016331
0.73143 5.82450 8.83231 0.000082 -0.012725 0.001972
2.67362 7.78629 0.68997 0.005927 0.014711 0.005094
2.67514 9.75073 4.79900 -0.000657 0.045627 0.025289
4.58927 7.79359 2.09066 0.007684 -0.006037 -0.014494
4.59903 9.72470 3.45158 0.009321 -0.032285 -0.030651
2.70095 13.59723 4.66522 -0.014122 0.117316 0.057619
4.64777 13.61366 3.34887 -0.016139 0.016313 -0.017730
2.69322 11.59708 0.74166 -0.009398 0.004911 -0.044316
2.64415 5.81559 4.78812 0.004824 -0.016051 0.003439
4.62314 11.62199 2.07681 -0.028434 -0.003424 0.059929
4.56068 5.80389 3.40582 0.007268 0.007537 -0.010209
2.67240 7.79696 6.11927 0.006195 0.009169 -0.011694
2.67578 9.72255 10.17191 0.016082 -0.007755 0.039080
4.58815 7.80857 7.50666 0.009327 -0.008215 0.012432
4.59262 9.77619 8.81432 -0.011445 -0.028929 -0.015697
2.71207 13.58272 10.32618 -0.047647 0.017246 -0.009116
4.59940 13.65186 8.93505 -0.063566 0.187179 -0.069743
2.67044 11.72054 6.12572 -0.008628 0.050875 -0.022338
2.64558 5.79660 10.21530 0.007524 0.003481 0.016206
4.59612 11.75267 7.49501 -0.000049 -0.006019 -0.010378
4.56018 5.81730 8.83193 0.009530 -0.003733 -0.010112
4.64666 16.68189 7.98246 -0.059565 0.173095 0.025222
2.64836 15.01952 5.56881 0.069844 -0.289064 -0.016633
0.84466 14.93966 2.31056 0.053616 -0.030744 0.053544
2.56313 4.51387 5.86231 -0.018547 -0.006443 -0.012283
0.64563 4.48733 2.34256 -0.017111 0.003761 0.014819
2.79167 14.92279 0.51591 0.067988 -0.028443 -0.065915
1.00805 15.17348 8.19958 0.272217 -0.056369 0.016310
2.56243 4.48755 0.44357 -0.016856 -0.000166 -0.016675
0.64860 4.53297 7.74560 -0.019638 0.004783 0.014599
6.52370 15.02482 5.72173 -0.256863 -0.314222 0.019074
4.69607 14.95203 2.32005 0.075776 -0.030934 0.050150
6.39431 4.51452 5.86470 -0.015893 0.002115 -0.015338
4.47907 4.49227 2.34262 -0.015857 0.011300 0.016224
6.58983 14.96291 0.47568 0.052733 0.007723 -0.040732
4.52710 15.08948 8.04646 -0.114554 -0.395254 0.191966
6.39398 4.48995 0.44137 -0.013489 0.015109 -0.019719
4.47918 4.52412 7.74714 -0.017854 0.005865 0.015685
0.09017 15.02943 1.64842 -0.052443 0.011394 -0.003319
7.15284 4.43613 6.51872 0.018014 0.005129 0.010404
1.40230 4.40110 1.68886 0.016737 0.010260 -0.005894
2.01810 15.03596 1.14991 -0.038973 -0.014614 0.040819
0.23679 15.69796 7.93948 -0.283552 0.147537 -0.084015
7.15029 4.40341 1.09556 0.016822 0.010862 0.005631
1.40815 4.44579 7.09371 0.019155 0.009902 -0.007181
7.16914 15.73129 5.57767 0.211165 0.288214 -0.080209
3.93189 15.02975 1.66221 -0.041387 -0.000575 0.003294
3.32210 4.43136 6.51480 0.019140 0.007946 0.014268
5.23543 4.40741 1.68849 0.015779 0.007099 -0.008057
5.83407 15.04173 1.13893 -0.054820 0.007087 0.044903
3.31907 4.40425 1.09779 0.015237 0.006667 0.007094
5.23862 4.44074 7.09450 0.018844 0.006623 -0.006828
3.16682 19.17426 7.25513 0.034658 0.166342 0.011202
3.74085 17.36768 6.63284 0.089543 0.203746 -0.091106
6.16334 17.11900 7.78815 0.231662 0.037298 0.140282
2.69296 17.23168 4.14082 0.023834 0.060711 0.040548
4.11103 17.36631 9.31456 -0.006609 -0.084465 -0.022090
1.06462 17.00347 6.09170 0.028007 0.128919 0.019311
3.12907 20.10907 7.43853 -0.041640 -0.227413 -0.027531
4.73360 17.99502 5.75367 -0.240820 -0.094838 0.031371
-----------------------------------------------------------------------------------
total drift: 0.034416 0.004532 -0.006695
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.7656094420 eV
energy without entropy= -445.7688502191 energy(sigma->0) = -445.76668970
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 11.4 %
volume of typ 2: 1.2 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.723 0.925 0.057 1.706
2 0.722 0.931 0.062 1.715
3 0.723 0.927 0.057 1.708
4 0.722 0.935 0.063 1.719
5 0.705 0.924 0.155 1.784
6 0.708 0.933 0.149 1.790
7 0.724 0.946 0.060 1.730
8 0.706 0.915 0.147 1.769
9 0.723 0.947 0.061 1.731
10 0.706 0.917 0.148 1.771
11 0.629 0.959 0.492 2.080
12 0.724 0.930 0.058 1.711
13 0.722 0.936 0.063 1.721
14 0.724 0.928 0.057 1.709
15 0.722 0.928 0.061 1.712
16 0.708 0.931 0.150 1.789
17 0.706 0.926 0.160 1.792
18 0.723 0.928 0.057 1.708
19 0.706 0.916 0.147 1.770
20 0.724 0.923 0.056 1.703
21 0.706 0.915 0.148 1.769
22 0.723 0.926 0.057 1.707
23 0.722 0.929 0.061 1.712
24 0.723 0.926 0.057 1.706
25 0.722 0.935 0.063 1.720
26 0.708 0.912 0.150 1.770
27 0.708 0.929 0.150 1.787
28 0.723 0.949 0.061 1.733
29 0.706 0.916 0.148 1.770
30 0.723 0.946 0.060 1.729
31 0.706 0.916 0.147 1.770
32 0.724 0.930 0.058 1.711
33 0.722 0.934 0.062 1.719
34 0.724 0.928 0.057 1.709
35 0.722 0.928 0.061 1.712
36 0.708 0.934 0.150 1.792
37 0.706 0.907 0.148 1.761
38 0.722 0.928 0.057 1.707
39 0.706 0.918 0.148 1.771
40 0.722 0.926 0.057 1.705
41 0.706 0.915 0.147 1.769
42 0.628 0.961 0.495 2.085
43 1.236 2.976 0.005 4.217
44 1.247 2.932 0.009 4.188
45 1.247 2.932 0.009 4.188
46 1.247 2.931 0.009 4.187
47 1.247 2.935 0.009 4.191
48 1.246 2.944 0.010 4.200
49 1.247 2.931 0.009 4.187
50 1.247 2.932 0.009 4.188
51 1.246 2.940 0.010 4.196
52 1.247 2.932 0.009 4.189
53 1.247 2.932 0.009 4.188
54 1.247 2.931 0.009 4.187
55 1.247 2.933 0.009 4.189
56 1.236 2.972 0.005 4.213
57 1.247 2.931 0.009 4.187
58 1.247 2.932 0.009 4.188
59 0.138 0.006 0.000 0.144
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.138 0.006 0.000 0.144
63 0.152 0.006 0.000 0.159
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.152 0.006 0.000 0.159
67 0.137 0.006 0.000 0.143
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.138 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 0.141 0.007 0.001 0.148
74 0.988 2.059 0.019 3.066
75 1.473 3.755 0.006 5.235
76 1.475 3.749 0.006 5.230
77 1.475 3.747 0.006 5.228
78 1.473 3.754 0.005 5.232
79 1.472 3.743 0.008 5.223
80 1.494 3.631 0.009 5.134
--------------------------------------------------
tot 61.80 110.56 5.01 177.37
total amount of memory used by VASP MPI-rank0 810203. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9188. kBytes
fftplans : 75476. kBytes
grid : 187729. kBytes
one-center: 245. kBytes
wavefun : 507565. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 712.171
User time (sec): 710.587
System time (sec): 1.584
Elapsed time (sec): 712.220
Maximum memory used (kb): 1564356.
Average memory used (kb): N/A
Minor page faults: 167153
Major page faults: 0
Voluntary context switches: 7689