./iterations/neb0_image05_iter30_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 14:55:44
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 2.37 24 2.37 19 2.38
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 0.099 0.383 0.318- 9 2.34 2 2.35 23 2.35 3 2.36
5 0.856 0.541 0.436- 51 1.68 6 2.35 27 2.35 18 2.38
6 0.103 0.537 0.308- 44 1.69 5 2.35 26 2.35 9 2.36
7 0.848 0.459 0.066- 13 2.34 30 2.35 9 2.36 16 2.37
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 28 2.35 7 2.36 6 2.36
10 0.095 0.229 0.314- 46 1.69 8 2.36 29 2.36 3 2.38
11 0.326 0.656 0.521- 76 1.58 43 1.59 78 1.61 74 1.76
12 0.849 0.308 0.565- 2 2.36 34 2.37 14 2.37 8 2.39
13 0.849 0.384 0.939- 7 2.34 35 2.35 15 2.35 1 2.36
14 0.099 0.308 0.694- 15 2.37 12 2.37 32 2.37 21 2.39
15 0.100 0.387 0.813- 13 2.35 33 2.36 14 2.37 20 2.39
16 0.849 0.537 0.948- 55 1.69 17 2.35 37 2.36 7 2.37
17 0.100 0.542 0.824- 48 1.67 16 2.35 36 2.35 20 2.41
18 0.850 0.464 0.562- 20 2.37 40 2.37 2 2.37 5 2.38
19 0.845 0.229 0.942- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.099 0.465 0.692- 18 2.37 38 2.37 15 2.39 17 2.41
21 0.095 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.349 0.307 0.063- 33 2.36 24 2.37 3 2.37 39 2.38
23 0.349 0.385 0.443- 25 2.35 4 2.35 32 2.36 38 2.38
24 0.599 0.307 0.193- 25 2.36 1 2.37 22 2.37 31 2.38
25 0.600 0.383 0.318- 30 2.34 2 2.35 23 2.35 24 2.36
26 0.354 0.539 0.433- 43 1.67 27 2.35 6 2.35 38 2.39
27 0.607 0.539 0.310- 52 1.69 26 2.35 5 2.35 30 2.37
28 0.351 0.459 0.068- 33 2.34 36 2.35 9 2.35 30 2.36
29 0.345 0.229 0.442- 45 1.69 10 2.36 31 2.36 32 2.39
30 0.601 0.459 0.195- 25 2.34 7 2.35 28 2.36 27 2.37
31 0.595 0.229 0.314- 54 1.69 29 2.36 8 2.36 24 2.38
32 0.348 0.308 0.565- 23 2.36 34 2.37 14 2.37 29 2.39
33 0.350 0.384 0.939- 28 2.34 35 2.35 15 2.36 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 0.348 0.537 0.950- 47 1.69 37 2.35 17 2.35 28 2.35
37 0.597 0.540 0.824- 56 1.69 36 2.35 16 2.36 40 2.39
38 0.350 0.464 0.563- 40 2.37 20 2.37 23 2.38 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 0.465 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 0.607 0.659 0.740- 75 1.59 77 1.59 56 1.60 74 1.79
43 0.355 0.594 0.519- 11 1.59 26 1.67
44 0.112 0.590 0.211- 59 1.01 6 1.69
45 0.334 0.178 0.541- 68 1.00 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 1.69
48 0.133 0.601 0.761- 63 0.96 17 1.67
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 0.854 0.594 0.529- 66 0.97 5 1.68
52 0.614 0.591 0.212- 67 1.01 27 1.69
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 0.597 0.743- 42 1.60 37 1.69
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.584 0.179 0.715- 72 1.01 41 1.69
59 0.012 0.593 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 0.593 0.106- 47 1.01
63 0.045 0.623 0.725- 48 0.96
64 0.933 0.174 0.101- 57 1.00
65 0.184 0.175 0.654- 50 1.01
66 0.944 0.621 0.523- 51 0.97
67 0.514 0.594 0.151- 52 1.01
68 0.433 0.175 0.601- 45 1.00
69 0.683 0.174 0.156- 54 1.00
70 0.763 0.594 0.105- 55 1.01
71 0.433 0.174 0.101- 49 1.00
72 0.683 0.175 0.655- 58 1.01
73 0.434 0.751 0.654- 79 0.98
74 0.479 0.687 0.617- 80 1.51 11 1.76 42 1.79
75 0.804 0.678 0.720- 42 1.59
76 0.342 0.678 0.384- 11 1.58
77 0.549 0.681 0.871- 42 1.59
78 0.130 0.669 0.564- 11 1.61
79 0.422 0.789 0.675- 73 0.98
80 0.580 0.720 0.525- 74 1.51
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)
0.848604330 0.307323170 0.063248070
0.849140800 0.385164410 0.444159350
0.098563630 0.307132480 0.192510650
0.098640490 0.383310260 0.318024010
0.856186320 0.541087520 0.436100260
0.103125760 0.537396520 0.307536610
0.848176030 0.458598750 0.066153910
0.845121140 0.229493180 0.441997380
0.099406630 0.458461860 0.191742180
0.094949770 0.228731430 0.314076900
0.325526790 0.656267550 0.520949250
0.849014720 0.307799710 0.564980710
0.849227030 0.383913600 0.938781960
0.098798560 0.308408110 0.693712880
0.099675380 0.386593140 0.813171860
0.849179180 0.537314220 0.948307060
0.099803990 0.541845150 0.824264410
0.850429650 0.464023160 0.562239210
0.845138010 0.228705590 0.942486380
0.099199720 0.465324440 0.691784350
0.095217500 0.229651610 0.815062810
0.348691940 0.307312700 0.063307360
0.349290330 0.384939900 0.443494750
0.598691180 0.307416250 0.192570520
0.599705230 0.383438980 0.318412190
0.354071060 0.539326500 0.432629870
0.606509300 0.538915700 0.309833780
0.351461670 0.458572950 0.067555610
0.345014760 0.229265140 0.441816360
0.600770250 0.459312560 0.194864980
0.595117030 0.228981190 0.314107040
0.348466160 0.307578150 0.564865020
0.349907180 0.384042850 0.939338950
0.598730750 0.308064090 0.693075180
0.599477380 0.386075040 0.812632100
0.348323380 0.536682320 0.950437740
0.596745800 0.539798020 0.824158010
0.349979630 0.463580190 0.563461540
0.345128950 0.228701800 0.942636600
0.600638570 0.464558560 0.691459770
0.595065950 0.229438570 0.814993440
0.607338690 0.659470890 0.739861710
0.355125140 0.594123030 0.519108710
0.111913310 0.589910340 0.211365430
0.334091240 0.177875680 0.540964720
0.083792680 0.176981530 0.215939380
0.363270730 0.589070930 0.046407630
0.133491110 0.601063730 0.761328510
0.333926350 0.177070640 0.041096080
0.084132440 0.178826840 0.714370180
0.854480980 0.593996880 0.529297090
0.613885630 0.590566950 0.211684920
0.833917130 0.178175760 0.541329490
0.584135720 0.177251280 0.215894740
0.861970160 0.589769690 0.044218250
0.591477590 0.596547520 0.742567400
0.834042110 0.177105910 0.041014060
0.583966390 0.178504710 0.714602210
0.012377410 0.593453700 0.150743120
0.933188140 0.174964520 0.601481990
0.182856490 0.173550950 0.155834240
0.262749000 0.593494030 0.105686240
0.044963940 0.622959210 0.724749550
0.933040900 0.173671300 0.101189910
0.183607950 0.175335040 0.654478430
0.944366610 0.620956030 0.522728930
0.513637580 0.593821250 0.151295430
0.433226280 0.174592410 0.601173540
0.683107740 0.173778120 0.155720310
0.762746000 0.593760400 0.104707770
0.432985080 0.173688120 0.101217760
0.683369820 0.175172840 0.654574890
0.434084880 0.751162130 0.654011250
0.479248780 0.687023950 0.617250180
0.803662050 0.677534910 0.720018020
0.341793290 0.677839310 0.384491070
0.549097480 0.681217450 0.870995640
0.129527290 0.669068200 0.563819350
0.422036600 0.788677060 0.675109770
0.580499970 0.719853710 0.524982430
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)
0.84860433 0.30732317 0.06324807
0.84914080 0.38516441 0.44415935
0.09856363 0.30713248 0.19251065
0.09864049 0.38331026 0.31802401
0.85618632 0.54108752 0.43610026
0.10312576 0.53739652 0.30753661
0.84817603 0.45859875 0.06615391
0.84512114 0.22949318 0.44199738
0.09940663 0.45846186 0.19174218
0.09494977 0.22873143 0.31407690
0.32552679 0.65626755 0.52094925
0.84901472 0.30779971 0.56498071
0.84922703 0.38391360 0.93878196
0.09879856 0.30840811 0.69371288
0.09967538 0.38659314 0.81317186
0.84917918 0.53731422 0.94830706
0.09980399 0.54184515 0.82426441
0.85042965 0.46402316 0.56223921
0.84513801 0.22870559 0.94248638
0.09919972 0.46532444 0.69178435
0.09521750 0.22965161 0.81506281
0.34869194 0.30731270 0.06330736
0.34929033 0.38493990 0.44349475
0.59869118 0.30741625 0.19257052
0.59970523 0.38343898 0.31841219
0.35407106 0.53932650 0.43262987
0.60650930 0.53891570 0.30983378
0.35146167 0.45857295 0.06755561
0.34501476 0.22926514 0.44181636
0.60077025 0.45931256 0.19486498
0.59511703 0.22898119 0.31410704
0.34846616 0.30757815 0.56486502
0.34990718 0.38404285 0.93933895
0.59873075 0.30806409 0.69307518
0.59947738 0.38607504 0.81263210
0.34832338 0.53668232 0.95043774
0.59674580 0.53979802 0.82415801
0.34997963 0.46358019 0.56346154
0.34512895 0.22870180 0.94263660
0.60063857 0.46455856 0.69145977
0.59506595 0.22943857 0.81499344
0.60733869 0.65947089 0.73986171
0.35512514 0.59412303 0.51910871
0.11191331 0.58991034 0.21136543
0.33409124 0.17787568 0.54096472
0.08379268 0.17698153 0.21593938
0.36327073 0.58907093 0.04640763
0.13349111 0.60106373 0.76132851
0.33392635 0.17707064 0.04109608
0.08413244 0.17882684 0.71437018
0.85448098 0.59399688 0.52929709
0.61388563 0.59056695 0.21168492
0.83391713 0.17817576 0.54132949
0.58413572 0.17725128 0.21589474
0.86197016 0.58976969 0.04421825
0.59147759 0.59654752 0.74256740
0.83404211 0.17710591 0.04101406
0.58396639 0.17850471 0.71460221
0.01237741 0.59345370 0.15074312
0.93318814 0.17496452 0.60148199
0.18285649 0.17355095 0.15583424
0.26274900 0.59349403 0.10568624
0.04496394 0.62295921 0.72474955
0.93304090 0.17367130 0.10118991
0.18360795 0.17533504 0.65447843
0.94436661 0.62095603 0.52272893
0.51363758 0.59382125 0.15129543
0.43322628 0.17459241 0.60117354
0.68310774 0.17377812 0.15572031
0.76274600 0.59376040 0.10470777
0.43298508 0.17368812 0.10121776
0.68336982 0.17517284 0.65457489
0.43408488 0.75116213 0.65401125
0.47924878 0.68702395 0.61725018
0.80366205 0.67753491 0.72001802
0.34179329 0.67783931 0.38449107
0.54909748 0.68121745 0.87099564
0.12952729 0.66906820 0.56381935
0.42203660 0.78867706 0.67510977
0.58049997 0.71985371 0.52498243
position of ions in cartesian coordinates (Angst):
6.50293984 7.78332807 0.68543578
6.50705086 9.75475088 4.81347036
0.75530295 7.77849861 2.08628797
0.75589194 9.70779231 3.44650888
6.56104139 13.70369075 4.72613190
0.79026301 13.61021174 3.33285420
6.49965774 11.61456366 0.71692712
6.47624781 5.81219018 4.79004053
0.76176295 11.61109676 2.07795986
0.72760958 5.79289794 3.40373303
2.49454434 16.62076322 5.64566247
6.50608470 7.79539702 6.12284285
6.50771165 9.72307262 10.17382418
0.75710325 7.81080548 7.51794685
0.76382240 9.79093518 8.81255487
6.50734497 13.60812740 10.27705017
0.76480796 13.72287864 8.93276772
6.51692745 11.75194335 6.09313250
6.47637708 5.79224351 10.21396995
0.76017737 11.78489983 7.49704686
0.72966122 5.81620261 8.83304759
2.67206121 7.78306290 0.68607832
2.67664673 9.74906490 4.80626791
4.58783038 7.78568543 2.08693679
4.59560115 9.71105230 3.45071569
2.71328194 13.65909080 4.68852238
4.64774142 13.64868680 3.35774923
2.69328592 11.61391025 0.73211771
2.64388261 5.80641479 4.78807877
4.60376250 11.63264176 2.11180245
4.56044131 5.79922341 3.40405966
2.67033103 7.78978574 6.12158909
2.68137371 9.72634603 10.17986043
4.58813361 7.80209276 7.51103593
4.59385511 9.77781368 8.80670535
2.66923689 13.59212377 10.30014090
4.57292274 13.67103261 8.93161464
2.68192890 11.74072461 6.10637921
2.64475766 5.79214753 10.21559792
4.60275343 11.76550300 7.49352931
4.56004988 5.81080711 8.83229581
4.65409712 16.70189165 8.01807372
2.72135946 15.04687868 5.62571606
0.85760289 14.94018725 2.29062212
2.56017458 4.50491505 5.86257532
0.64211169 4.48226963 2.34019121
2.78377993 14.91892819 0.50293155
1.02295573 15.22266024 8.25071501
2.55891101 4.48452644 0.44536890
0.64471530 4.52900432 7.74181538
6.54797320 15.04368378 5.73613018
4.70426697 14.95681669 2.29408452
6.39039036 4.51251493 5.86652843
4.47629044 4.48910137 2.33970743
6.60536353 14.93662512 0.47920467
4.53255192 15.10828180 8.04739598
6.39134809 4.48541970 0.44448003
4.47499284 4.52084599 7.74432995
0.09484933 15.02992710 1.63364238
7.15111404 4.43118643 6.51841671
1.40124757 4.39538607 1.68881618
2.01347186 15.03094850 1.14534926
0.34456317 15.77718954 7.85429931
7.14998572 4.39843408 1.09662136
1.40700608 4.44057029 7.09275291
7.23677577 15.72645661 5.66494932
3.93605614 15.03923574 1.63962791
3.31985631 4.42176229 6.51507396
5.23472292 4.40113942 1.68758149
5.84499887 15.03769464 1.13474533
3.31800797 4.39886006 1.09692318
5.23673127 4.43646238 7.09379827
3.32643584 19.02408234 7.08768996
3.67253133 17.39970596 6.68930069
6.15854266 17.15938464 7.80302249
2.61919616 17.16709393 4.16682969
4.20778890 17.25264938 9.43920621
0.99258058 16.94495505 6.11025689
3.23410867 19.97419296 7.31634011
4.44842932 18.23115903 5.68937109
--------------------------------------------------------------------------------------------------------
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 810235. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9220. 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 2366
Maximum index for augmentation-charges 4211 (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) : 0.2094633E+04 (-0.1161189E+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 = 23141.13799862
-Hartree energ DENC = -37317.40631217
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.31774415
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.00750739
eigenvalues EBANDS = -539.49613701
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2094.63313907 eV
energy without entropy = 2094.64064646 energy(sigma->0) = 2094.63564154
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.2235868E+04 (-0.2145344E+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 = 23141.13799862
-Hartree energ DENC = -37317.40631217
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.31774415
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00345840
eigenvalues EBANDS = -2775.37551584
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.23527397 eV
energy without entropy = -141.23873237 energy(sigma->0) = -141.23642677
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.3209040E+03 (-0.3177404E+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 = 23141.13799862
-Hartree energ DENC = -37317.40631217
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.31774415
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00320660
eigenvalues EBANDS = -3096.27926367
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -462.13927359 eV
energy without entropy = -462.14248019 energy(sigma->0) = -462.14034246
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) :-0.1263821E+02 (-0.1257253E+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 = 23141.13799862
-Hartree energ DENC = -37317.40631217
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.31774415
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00344731
eigenvalues EBANDS = -3108.91771169
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -474.77748091 eV
energy without entropy = -474.78092822 energy(sigma->0) = -474.77863001
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) :-0.4449183E+00 (-0.4445649E+00)
number of electron 325.9999908 magnetization
augmentation part 11.8297763 magnetization
Broyden mixing:
rms(total) = 0.42225E+01 rms(broyden)= 0.42185E+01
rms(prec ) = 0.43766E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23141.13799862
-Hartree energ DENC = -37317.40631217
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.31774415
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00345728
eigenvalues EBANDS = -3109.36263996
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.22239920 eV
energy without entropy = -475.22585648 energy(sigma->0) = -475.22355163
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) : 0.2942554E+02 (-0.1254798E+02)
number of electron 325.9999918 magnetization
augmentation part 9.5091556 magnetization
Broyden mixing:
rms(total) = 0.24847E+01 rms(broyden)= 0.24838E+01
rms(prec ) = 0.25114E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0737
1.0737
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23141.13799862
-Hartree energ DENC = -37710.65675987
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.14405895
PAW double counting = 19905.82601975 -19236.35302418
entropy T*S EENTRO = 0.00376073
eigenvalues EBANDS = -2705.78078733
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.79685913 eV
energy without entropy = -445.80061986 energy(sigma->0) = -445.79811271
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1744
total energy-change (2. order) :-0.1570795E+00 (-0.1605808E+01)
number of electron 325.9999918 magnetization
augmentation part 8.9374205 magnetization
Broyden mixing:
rms(total) = 0.10498E+01 rms(broyden)= 0.10496E+01
rms(prec ) = 0.10748E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1975
1.1975 1.1975
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23141.13799862
-Hartree energ DENC = -37779.93001266
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.06378324
PAW double counting = 28299.84121574 -27630.46172512
entropy T*S EENTRO = 0.00325233
eigenvalues EBANDS = -2642.49032496
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.95393860 eV
energy without entropy = -445.95719093 energy(sigma->0) = -445.95502271
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2064
total energy-change (2. order) : 0.5055333E+00 (-0.1855759E+00)
number of electron 325.9999918 magnetization
augmentation part 9.1627376 magnetization
Broyden mixing:
rms(total) = 0.44887E+00 rms(broyden)= 0.44883E+00
rms(prec ) = 0.46242E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4752
1.0412 1.0412 2.3431
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23141.13799862
-Hartree energ DENC = -37794.13188392
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.91780107
PAW double counting = 31612.58033128 -30942.93375540
entropy T*S EENTRO = 0.00313709
eigenvalues EBANDS = -2629.90390824
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.44840531 eV
energy without entropy = -445.45154240 energy(sigma->0) = -445.44945100
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) : 0.5206452E-01 (-0.5293500E-01)
number of electron 325.9999918 magnetization
augmentation part 9.2222134 magnetization
Broyden mixing:
rms(total) = 0.85378E-01 rms(broyden)= 0.85340E-01
rms(prec ) = 0.90722E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4309
2.4986 1.0926 1.0926 1.0400
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23141.13799862
-Hartree energ DENC = -37842.03008537
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.08339150
PAW double counting = 34665.03153313 -33995.61019046
entropy T*S EENTRO = 0.00319305
eigenvalues EBANDS = -2585.89405547
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.39634079 eV
energy without entropy = -445.39953384 energy(sigma->0) = -445.39740514
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) :-0.7984837E-02 (-0.1265168E-01)
number of electron 325.9999918 magnetization
augmentation part 9.1789712 magnetization
Broyden mixing:
rms(total) = 0.50348E-01 rms(broyden)= 0.50310E-01
rms(prec ) = 0.53950E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4427
2.4280 1.6813 0.9759 1.0641 1.0641
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23141.13799862
-Hartree energ DENC = -37853.02648948
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.83017006
PAW double counting = 35035.83856786 -34366.38315204
entropy T*S EENTRO = 0.00330391
eigenvalues EBANDS = -2575.68659876
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.40432563 eV
energy without entropy = -445.40762954 energy(sigma->0) = -445.40542693
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.4380160E-02 (-0.1977407E-02)
number of electron 325.9999918 magnetization
augmentation part 9.1903439 magnetization
Broyden mixing:
rms(total) = 0.20503E-01 rms(broyden)= 0.20489E-01
rms(prec ) = 0.23929E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4403
2.5427 1.9088 1.0511 1.0511 1.0440 1.0440
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23141.13799862
-Hartree energ DENC = -37852.64435115
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.73101640
PAW double counting = 34906.70499682 -34237.13181094
entropy T*S EENTRO = 0.00329103
eigenvalues EBANDS = -2576.09172077
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.40870579 eV
energy without entropy = -445.41199681 energy(sigma->0) = -445.40980280
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.2600112E-02 (-0.5367821E-03)
number of electron 325.9999918 magnetization
augmentation part 9.1933278 magnetization
Broyden mixing:
rms(total) = 0.10927E-01 rms(broyden)= 0.10922E-01
rms(prec ) = 0.14123E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4921
2.7428 2.4599 0.9433 1.1026 1.1026 1.0467 1.0467
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23141.13799862
-Hartree energ DENC = -37855.46325632
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.88837990
PAW double counting = 34895.52923705 -34225.95513975
entropy T*S EENTRO = 0.00331379
eigenvalues EBANDS = -2573.43371339
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.41130590 eV
energy without entropy = -445.41461969 energy(sigma->0) = -445.41241050
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.2579901E-02 (-0.2642020E-03)
number of electron 325.9999918 magnetization
augmentation part 9.1893307 magnetization
Broyden mixing:
rms(total) = 0.61779E-02 rms(broyden)= 0.61724E-02
rms(prec ) = 0.86061E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4127
2.6869 2.3266 1.0455 1.0455 1.0862 1.0862 1.0122 1.0122
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23141.13799862
-Hartree energ DENC = -37857.36267722
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.97226627
PAW double counting = 34864.42469404 -34194.83984442
entropy T*S EENTRO = 0.00334994
eigenvalues EBANDS = -2571.63154723
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.41388580 eV
energy without entropy = -445.41723575 energy(sigma->0) = -445.41500245
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) :-0.9390266E-03 (-0.5277697E-04)
number of electron 325.9999918 magnetization
augmentation part 9.1919891 magnetization
Broyden mixing:
rms(total) = 0.45318E-02 rms(broyden)= 0.45297E-02
rms(prec ) = 0.69667E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4066
2.7917 2.2713 1.5751 1.0382 1.0382 1.1121 1.1121 0.9698 0.7512
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23141.13799862
-Hartree energ DENC = -37857.37220914
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.96966949
PAW double counting = 34860.56340822 -34190.97984227
entropy T*S EENTRO = 0.00335446
eigenvalues EBANDS = -2571.61907841
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.41482483 eV
energy without entropy = -445.41817929 energy(sigma->0) = -445.41594298
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.2100263E-02 (-0.4701590E-04)
number of electron 325.9999918 magnetization
augmentation part 9.1914442 magnetization
Broyden mixing:
rms(total) = 0.30069E-02 rms(broyden)= 0.30046E-02
rms(prec ) = 0.47612E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4948
3.3292 2.4195 2.3396 1.0087 1.0087 1.0466 1.0466 1.0708 0.8786 0.7994
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23141.13799862
-Hartree energ DENC = -37858.06298797
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.00094956
PAW double counting = 34853.00624176 -34183.43235793
entropy T*S EENTRO = 0.00334967
eigenvalues EBANDS = -2570.95199301
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.41692509 eV
energy without entropy = -445.42027476 energy(sigma->0) = -445.41804165
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.2276196E-02 (-0.3673821E-04)
number of electron 325.9999918 magnetization
augmentation part 9.1922582 magnetization
Broyden mixing:
rms(total) = 0.29187E-02 rms(broyden)= 0.29171E-02
rms(prec ) = 0.35995E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5345
3.8445 2.4777 2.4777 1.0165 1.0165 1.0441 1.0441 1.0862 1.0862 0.9599
0.8264
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23141.13799862
-Hartree energ DENC = -37858.35335033
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.00692259
PAW double counting = 34843.84889132 -34174.27566281
entropy T*S EENTRO = 0.00334448
eigenvalues EBANDS = -2570.66921935
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.41920129 eV
energy without entropy = -445.42254576 energy(sigma->0) = -445.42031611
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) :-0.1045246E-02 (-0.3046307E-04)
number of electron 325.9999918 magnetization
augmentation part 9.1932561 magnetization
Broyden mixing:
rms(total) = 0.19068E-02 rms(broyden)= 0.19047E-02
rms(prec ) = 0.23048E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5284
4.0941 2.5256 2.5256 1.0756 1.0756 1.1576 1.1576 1.0559 1.0167 1.0167
0.8199 0.8199
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23141.13799862
-Hartree energ DENC = -37858.35804500
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.00882522
PAW double counting = 34849.70599172 -34180.13166426
entropy T*S EENTRO = 0.00333659
eigenvalues EBANDS = -2570.66856363
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.42024653 eV
energy without entropy = -445.42358312 energy(sigma->0) = -445.42135873
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.5116184E-03 (-0.1306165E-04)
number of electron 325.9999918 magnetization
augmentation part 9.1931112 magnetization
Broyden mixing:
rms(total) = 0.21860E-02 rms(broyden)= 0.21847E-02
rms(prec ) = 0.24070E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6003
4.9867 2.7246 2.2505 1.9169 0.9986 0.9986 1.0151 1.0151 1.0612 1.0612
1.0369 0.8689 0.8689
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23141.13799862
-Hartree energ DENC = -37858.23910616
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.00738332
PAW double counting = 34856.58046070 -34187.00598639
entropy T*S EENTRO = 0.00332442
eigenvalues EBANDS = -2570.78670687
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.42075815 eV
energy without entropy = -445.42408258 energy(sigma->0) = -445.42186629
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1664
total energy-change (2. order) :-0.2610554E-03 (-0.4572780E-05)
number of electron 325.9999918 magnetization
augmentation part 9.1928097 magnetization
Broyden mixing:
rms(total) = 0.14488E-02 rms(broyden)= 0.14484E-02
rms(prec ) = 0.15950E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6690
5.9162 2.9080 2.3930 2.3930 1.0466 1.0466 1.0370 1.0370 0.9106 0.9106
0.9669 0.9669 0.9170 0.9170
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23141.13799862
-Hartree energ DENC = -37858.13818315
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.00565329
PAW double counting = 34858.27119756 -34188.69712671
entropy T*S EENTRO = 0.00331197
eigenvalues EBANDS = -2570.88574498
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.42101921 eV
energy without entropy = -445.42433117 energy(sigma->0) = -445.42212320
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1768
total energy-change (2. order) :-0.1413400E-03 (-0.5163009E-05)
number of electron 325.9999918 magnetization
augmentation part 9.1929228 magnetization
Broyden mixing:
rms(total) = 0.67687E-03 rms(broyden)= 0.67559E-03
rms(prec ) = 0.77008E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6838
6.4842 3.0979 2.3682 2.3682 1.0219 1.0219 1.0041 1.0041 1.1466 1.1466
0.9822 0.9822 0.9277 0.9277 0.7740
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23141.13799862
-Hartree energ DENC = -37857.98558631
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.00250770
PAW double counting = 34860.34706730 -34190.77185424
entropy T*S EENTRO = 0.00330361
eigenvalues EBANDS = -2571.03647143
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.42116055 eV
energy without entropy = -445.42446415 energy(sigma->0) = -445.42226175
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1200
total energy-change (2. order) :-0.5557862E-04 (-0.9315844E-06)
number of electron 325.9999918 magnetization
augmentation part 9.1927027 magnetization
Broyden mixing:
rms(total) = 0.43218E-03 rms(broyden)= 0.43194E-03
rms(prec ) = 0.50223E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6707
6.7540 3.0443 2.4304 2.4304 1.0513 1.0513 1.2701 1.2701 0.9862 0.9862
0.9700 0.9700 0.9049 0.8853 0.8631 0.8631
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23141.13799862
-Hartree energ DENC = -37857.92230802
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.00308667
PAW double counting = 34860.57999596 -34191.00515887
entropy T*S EENTRO = 0.00330232
eigenvalues EBANDS = -2571.10000701
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.42121613 eV
energy without entropy = -445.42451844 energy(sigma->0) = -445.42231690
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1008
total energy-change (2. order) :-0.3295036E-04 (-0.5106164E-06)
number of electron 325.9999918 magnetization
augmentation part 9.1925931 magnetization
Broyden mixing:
rms(total) = 0.38250E-03 rms(broyden)= 0.38237E-03
rms(prec ) = 0.43516E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6853
7.0608 3.1448 2.3944 2.3944 1.5502 0.9970 0.9970 1.0242 1.0242 1.0960
1.0960 1.1554 1.1554 0.9380 0.9380 0.8418 0.8418
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23141.13799862
-Hartree energ DENC = -37857.86565276
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.00311508
PAW double counting = 34859.58307927 -34190.00797902
entropy T*S EENTRO = 0.00330159
eigenvalues EBANDS = -2571.15698607
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.42124908 eV
energy without entropy = -445.42455067 energy(sigma->0) = -445.42234961
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1152
total energy-change (2. order) :-0.3102978E-04 (-0.2460774E-06)
number of electron 325.9999918 magnetization
augmentation part 9.1925965 magnetization
Broyden mixing:
rms(total) = 0.25463E-03 rms(broyden)= 0.25454E-03
rms(prec ) = 0.29227E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7321
7.3782 3.5774 2.5670 2.3527 2.3527 1.0350 1.0350 1.1469 1.1469 1.0098
1.0098 0.9286 0.9286 1.0702 1.0702 0.9498 0.8091 0.8091
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23141.13799862
-Hartree energ DENC = -37857.78479329
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.00230706
PAW double counting = 34857.97972491 -34188.40469033
entropy T*S EENTRO = 0.00329937
eigenvalues EBANDS = -2571.23700065
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.42128011 eV
energy without entropy = -445.42457947 energy(sigma->0) = -445.42237990
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1088
total energy-change (2. order) :-0.2111541E-04 (-0.2733784E-06)
number of electron 325.9999918 magnetization
augmentation part 9.1927116 magnetization
Broyden mixing:
rms(total) = 0.20191E-03 rms(broyden)= 0.20174E-03
rms(prec ) = 0.22040E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7124
7.5408 3.7490 2.7014 2.3642 2.3642 1.0203 1.0203 1.1512 1.1512 0.9803
0.9803 1.0882 1.0882 0.9392 0.9392 0.9484 0.8556 0.8556 0.7984
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23141.13799862
-Hartree energ DENC = -37857.70417880
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.00112965
PAW double counting = 34857.05675848 -34187.48172039
entropy T*S EENTRO = 0.00329682
eigenvalues EBANDS = -2571.31645980
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.42130122 eV
energy without entropy = -445.42459804 energy(sigma->0) = -445.42240016
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 944
total energy-change (2. order) :-0.6619135E-05 (-0.1441221E-06)
number of electron 325.9999918 magnetization
augmentation part 9.1927116 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23141.13799862
-Hartree energ DENC = -37857.68952628
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.00159621
PAW double counting = 34857.30338437 -34187.72845080
entropy T*S EENTRO = 0.00329626
eigenvalues EBANDS = -2571.33148042
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.42130784 eV
energy without entropy = -445.42460410 energy(sigma->0) = -445.42240659
--------------------------------------------------------------------------------------------------------
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 -89.2589 2 -89.2999 3 -89.2583 4 -89.2777 5 -89.6075
6 -89.5738 7 -89.1954 8 -89.6239 9 -89.1899 10 -89.6169
11 -91.5602 12 -89.2305 13 -89.2771 14 -89.2442 15 -89.3386
16 -89.5540 17 -89.5797 18 -89.2871 19 -89.6123 20 -89.3106
21 -89.6239 22 -89.2564 23 -89.3249 24 -89.2584 25 -89.2690
26 -89.8048 27 -89.5573 28 -89.1478 29 -89.6282 30 -89.1830
31 -89.6170 32 -89.2385 33 -89.2774 34 -89.2415 35 -89.3336
36 -89.4754 37 -89.8075 38 -89.3368 39 -89.6122 40 -89.3513
41 -89.6248 42 -91.4854 43 -76.9913 44 -76.4532 45 -76.4390
46 -76.4404 47 -76.3615 48 -76.4203 49 -76.4400 50 -76.4426
51 -76.4274 52 -76.4161 53 -76.4334 54 -76.4376 55 -76.4369
56 -76.9097 57 -76.4397 58 -76.4368 59 -39.6633 60 -39.7499
61 -39.7803 62 -39.6008 63 -40.6228 64 -39.7770 65 -39.7550
66 -40.5693 67 -39.5779 68 -39.7585 69 -39.7764 70 -39.6529
71 -39.7798 72 -39.7482 73 -39.2327 74 -71.2720 75 -81.6870
76 -81.4665 77 -81.3561 78 -82.1160 79 -79.0370 80 -81.9043
E-fermi : -0.0139 XC(G=0): -5.5301 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.4034 2.00000
2 -26.0712 2.00000
3 -25.8863 2.00000
4 -25.5616 2.00000
5 -25.4222 2.00000
6 -23.2895 2.00000
7 -21.2291 2.00000
8 -21.1762 2.00000
9 -21.1479 2.00000
10 -21.1327 2.00000
11 -20.9461 2.00000
12 -20.7588 2.00000
13 -20.6839 2.00000
14 -20.6441 2.00000
15 -20.6432 2.00000
16 -20.6422 2.00000
17 -20.6407 2.00000
18 -20.6386 2.00000
19 -20.6207 2.00000
20 -20.2017 2.00000
21 -20.1418 2.00000
22 -20.0692 2.00000
23 -16.7685 2.00000
24 -11.8341 2.00000
25 -11.2462 2.00000
26 -11.1024 2.00000
27 -10.7761 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
19.124 26.685 0.002 0.001 0.000 0.003 0.001 0.000
26.685 37.241 0.002 0.001 0.000 0.004 0.002 0.000
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0.000 0.000 -0.000 -0.000 7.990 -0.000 -0.000 14.909
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 29202.60103-34611.09503 28549.56635 133.89738 -38.87517 -52.19682
Hartree 33637.15926-28364.62067 32585.05095 56.04420 0.61821 -2.20396
E(xc) -1328.75114 -1329.71266 -1327.52592 0.25607 -0.08042 -0.12903
Local -67102.00977 58715.24837-65363.85906 -183.41376 23.80059 41.36494
n-local 901.09079 906.03870 904.49317 2.33053 -3.37775 -0.64094
augment -24.29376 -20.24100 -23.17813 -1.04066 1.62779 2.36286
Kinetic 4570.57732 4540.77155 4508.08857 -8.81879 17.59358 10.21540
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 0.9303885 -19.0540850 -22.8074205 -0.7450328 1.3068328 -1.2275694
in kB 0.7087301 -14.5145863 -17.3737166 -0.5675341 0.9954893 -0.9351098
external PRESSURE = -10.3931909 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)
-----------------------------------------------------------------------------------
6.50294 7.78333 0.68544 0.002918 0.006230 0.035537
6.50705 9.75475 4.81347 0.012199 -0.002082 -0.033222
0.75530 7.77850 2.08629 0.002235 0.014458 -0.028684
0.75589 9.70779 3.44651 0.006685 0.011133 0.033272
6.56104 13.70369 4.72613 -0.009313 0.004544 0.039738
0.79026 13.61021 3.33285 0.004725 0.025071 0.002150
6.49966 11.61456 0.71693 0.041720 0.041081 -0.019281
6.47625 5.81219 4.79004 -0.002026 0.002025 -0.008653
0.76176 11.61110 2.07796 0.010690 0.010731 -0.020989
0.72761 5.79290 3.40373 0.000790 0.001549 0.008423
2.49454 16.62076 5.64566 0.200885 -0.011245 -0.319312
6.50608 7.79540 6.12284 0.000768 0.009084 0.035717
6.50771 9.72307 10.17382 -0.002931 -0.012063 -0.046582
0.75710 7.81081 7.51795 0.005759 0.015780 -0.044009
0.76382 9.79094 8.81255 0.001270 0.046640 0.031120
6.50734 13.60813 10.27705 0.019546 0.081445 -0.046298
0.76481 13.72288 8.93277 0.107317 -0.089699 0.044359
6.51693 11.75194 6.09313 0.005350 -0.014982 0.102820
6.47638 5.79224 10.21397 -0.003562 0.001731 -0.005163
0.76018 11.78490 7.49705 -0.002701 0.052995 -0.021255
0.72966 5.81620 8.83305 -0.000838 -0.003960 0.015127
2.67206 7.78306 0.68608 0.004156 0.012779 0.036883
2.67665 9.74906 4.80627 -0.017849 0.039296 -0.027722
4.58783 7.78569 2.08694 -0.001016 -0.004160 -0.033078
4.59560 9.71105 3.45072 -0.006694 0.013570 0.031061
2.71328 13.65909 4.68852 -0.012832 -0.315399 -0.150453
4.64774 13.64869 3.35775 0.004621 -0.019592 -0.031746
2.69329 11.61391 0.73212 -0.020182 -0.023314 0.030066
2.64388 5.80641 4.78808 0.000469 0.006718 -0.012020
4.60376 11.63264 2.11180 -0.001524 0.004612 -0.063969
4.56044 5.79922 3.40406 -0.000830 -0.001287 0.012418
2.67033 7.78979 6.12159 0.007199 0.032837 0.027522
2.68137 9.72635 10.17986 -0.001653 -0.004841 -0.045302
4.58813 7.80209 7.51104 0.001595 0.015587 -0.037032
4.59386 9.77781 8.80671 -0.007579 0.004803 0.057964
2.66924 13.59212 10.30014 0.028559 0.011675 0.039025
4.57292 13.67103 8.93161 -0.022218 0.000783 0.001605
2.68193 11.74072 6.10638 -0.022559 0.025415 0.078388
2.64476 5.79215 10.21560 0.002024 -0.000477 -0.008410
4.60275 11.76550 7.49353 -0.020580 -0.005350 -0.087803
4.56005 5.81081 8.83230 -0.001191 0.001391 0.010722
4.65410 16.70189 8.01807 0.072099 0.025963 -0.150314
2.72136 15.04688 5.62572 -0.095809 -0.438371 0.207471
0.85760 14.94019 2.29062 -0.002366 0.020389 0.063398
2.56017 4.50492 5.86258 -0.001561 0.000798 -0.012993
0.64211 4.48227 2.34019 -0.000339 -0.005583 0.015724
2.78378 14.91893 0.50293 0.006065 -0.001874 -0.047732
1.02296 15.22266 8.25072 0.517037 -0.351553 0.164236
2.55891 4.48453 0.44537 -0.000784 -0.003773 -0.014436
0.64472 4.52900 7.74182 -0.000675 -0.007682 0.017006
6.54797 15.04368 5.73613 -0.181138 -0.190218 -0.010560
4.70427 14.95682 2.29408 0.015060 0.031734 0.051744
6.39039 4.51251 5.86653 -0.001161 -0.005239 -0.013816
4.47629 4.48910 2.33971 -0.001603 -0.003992 0.016055
6.60536 14.93663 0.47920 0.004877 0.044179 -0.043779
4.53255 15.10828 8.04740 -0.108790 -0.285716 -0.079028
6.39135 4.48542 0.44448 -0.000958 -0.004968 -0.015583
4.47499 4.52085 7.74433 -0.000432 -0.005092 0.015672
0.09485 15.02993 1.63364 -0.013084 -0.034104 0.002824
7.15111 4.43119 6.51842 0.007946 0.011838 0.007565
1.40125 4.39539 1.68882 0.006488 0.011739 -0.006932
2.01347 15.03095 1.14535 0.001112 -0.004207 0.018022
0.34456 15.77719 7.85430 -0.592586 0.180180 -0.106358
7.14999 4.39843 1.09662 0.006543 0.011431 0.006434
1.40701 4.44057 7.09275 0.008437 0.009738 -0.008545
7.23678 15.72646 5.66495 0.044985 0.084631 -0.140089
3.93606 15.03924 1.63963 -0.024070 -0.042695 0.017290
3.31986 4.42176 6.51507 0.009621 0.015362 0.006832
5.23472 4.40114 1.68758 0.006795 0.014250 -0.005265
5.84500 15.03769 1.13475 -0.053351 -0.001604 0.049819
3.31801 4.39886 1.09692 0.006843 0.012064 0.008512
5.23673 4.43646 7.09380 0.007945 0.010180 -0.007060
3.32644 19.02408 7.08769 -0.325425 1.232584 0.502338
3.67253 17.39971 6.68930 0.400768 0.450249 -0.493949
6.15854 17.15938 7.80302 0.173055 0.177300 -0.131286
2.61920 17.16709 4.16683 -0.056958 0.306285 -0.093975
4.20779 17.25265 9.43921 -0.200518 0.280638 -0.222559
0.99258 16.94496 6.11026 0.023731 0.207859 0.038174
3.23411 19.97419 7.31634 -0.010460 -0.814146 -0.123412
4.44843 18.23116 5.68937 0.039259 -0.924086 0.935621
-----------------------------------------------------------------------------------
total drift: 0.019872 -0.017791 -0.014759
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.4213078407 eV
energy without entropy= -445.4246041018 energy(sigma->0) = -445.42240659
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.927 0.057 1.707
2 0.722 0.930 0.061 1.713
3 0.723 0.927 0.057 1.707
4 0.722 0.934 0.062 1.718
5 0.704 0.922 0.155 1.781
6 0.707 0.929 0.149 1.786
7 0.724 0.941 0.060 1.724
8 0.706 0.915 0.147 1.769
9 0.723 0.942 0.060 1.725
10 0.706 0.917 0.148 1.770
11 0.631 0.965 0.498 2.094
12 0.724 0.928 0.057 1.710
13 0.722 0.933 0.062 1.718
14 0.724 0.926 0.057 1.707
15 0.722 0.921 0.060 1.704
16 0.709 0.927 0.149 1.785
17 0.705 0.919 0.158 1.782
18 0.723 0.925 0.057 1.705
19 0.706 0.918 0.148 1.771
20 0.724 0.916 0.055 1.695
21 0.706 0.916 0.148 1.769
22 0.723 0.927 0.057 1.707
23 0.722 0.927 0.061 1.710
24 0.723 0.927 0.057 1.707
25 0.722 0.935 0.063 1.720
26 0.707 0.915 0.154 1.775
27 0.708 0.927 0.150 1.785
28 0.723 0.945 0.060 1.729
29 0.706 0.915 0.147 1.769
30 0.723 0.942 0.059 1.724
31 0.706 0.917 0.148 1.770
32 0.724 0.928 0.057 1.709
33 0.722 0.932 0.062 1.716
34 0.724 0.927 0.057 1.708
35 0.722 0.924 0.061 1.707
36 0.708 0.932 0.150 1.791
37 0.706 0.907 0.148 1.761
38 0.722 0.923 0.056 1.702
39 0.706 0.918 0.148 1.771
40 0.722 0.922 0.056 1.700
41 0.706 0.915 0.148 1.769
42 0.624 0.951 0.490 2.066
43 1.237 2.982 0.006 4.225
44 1.247 2.934 0.009 4.190
45 1.247 2.932 0.009 4.188
46 1.247 2.931 0.009 4.187
47 1.247 2.935 0.009 4.191
48 1.244 2.950 0.010 4.203
49 1.247 2.931 0.009 4.187
50 1.247 2.932 0.009 4.188
51 1.245 2.940 0.010 4.194
52 1.247 2.934 0.009 4.190
53 1.247 2.932 0.009 4.188
54 1.247 2.931 0.009 4.187
55 1.247 2.934 0.009 4.191
56 1.236 2.973 0.005 4.214
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 0.138 0.006 0.000 0.144
63 0.154 0.006 0.000 0.160
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.151 0.006 0.000 0.157
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 0.138 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 0.134 0.006 0.000 0.141
74 0.989 2.044 0.015 3.048
75 1.474 3.755 0.006 5.234
76 1.475 3.751 0.006 5.233
77 1.476 3.746 0.006 5.228
78 1.473 3.756 0.005 5.234
79 1.472 3.737 0.007 5.216
80 1.498 3.611 0.008 5.117
--------------------------------------------------
tot 61.78 110.46 5.00 177.24
total amount of memory used by VASP MPI-rank0 810235. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9220. 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): 712.832
User time (sec): 711.244
System time (sec): 1.588
Elapsed time (sec): 712.901
Maximum memory used (kb): 1579172.
Average memory used (kb): N/A
Minor page faults: 157743
Major page faults: 0
Voluntary context switches: 7340