iterations/neb0_image02_iter53_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 20:03:56
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.848 0.307 0.063- 13 2.36 3 2.38 24 2.38 19 2.38
2 0.849 0.385 0.445- 12 2.36 4 2.36 25 2.36 18 2.37
3 0.098 0.307 0.193- 4 2.36 1 2.38 22 2.38 10 2.38
4 0.098 0.383 0.318- 9 2.34 2 2.36 3 2.36 23 2.36
5 0.855 0.541 0.436- 51 1.66 6 2.35 27 2.36 18 2.39
6 0.103 0.537 0.308- 44 1.69 5 2.35 26 2.35 9 2.36
7 0.850 0.459 0.065- 13 2.34 16 2.36 9 2.36 30 2.36
8 0.845 0.229 0.442- 53 1.69 10 2.36 31 2.37 12 2.39
9 0.099 0.458 0.193- 4 2.34 6 2.36 28 2.36 7 2.36
10 0.095 0.228 0.314- 46 1.69 8 2.36 29 2.36 3 2.38
11 0.337 0.656 0.525- 76 1.59 78 1.62 43 1.63 74 1.68
12 0.848 0.308 0.564- 2 2.36 34 2.37 14 2.37 8 2.39
13 0.849 0.383 0.939- 7 2.34 35 2.36 15 2.36 1 2.36
14 0.099 0.308 0.694- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.099 0.386 0.812- 33 2.36 14 2.36 13 2.36 20 2.38
16 0.850 0.537 0.949- 55 1.69 17 2.35 37 2.36 7 2.36
17 0.100 0.541 0.823- 48 1.66 16 2.35 36 2.35 20 2.39
18 0.850 0.464 0.563- 2 2.37 20 2.37 40 2.38 5 2.39
19 0.845 0.228 0.943- 57 1.69 41 2.36 21 2.36 1 2.38
20 0.099 0.465 0.693- 18 2.37 38 2.38 15 2.38 17 2.39
21 0.095 0.229 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.348 0.307 0.063- 33 2.36 24 2.38 3 2.38 39 2.38
23 0.348 0.385 0.445- 32 2.36 4 2.36 25 2.36 38 2.37
24 0.598 0.307 0.193- 25 2.36 22 2.38 1 2.38 31 2.38
25 0.599 0.383 0.318- 30 2.34 24 2.36 2 2.36 23 2.36
26 0.355 0.539 0.432- 43 1.65 27 2.35 6 2.35 38 2.38
27 0.606 0.538 0.308- 52 1.68 26 2.35 5 2.36 30 2.36
28 0.350 0.458 0.066- 33 2.34 36 2.35 9 2.36 30 2.36
29 0.345 0.229 0.442- 45 1.69 31 2.36 10 2.36 32 2.39
30 0.601 0.459 0.193- 25 2.34 27 2.36 7 2.36 28 2.36
31 0.595 0.228 0.314- 54 1.69 29 2.36 8 2.37 24 2.38
32 0.348 0.307 0.564- 23 2.36 14 2.37 34 2.37 29 2.39
33 0.349 0.383 0.939- 28 2.34 22 2.36 15 2.36 35 2.36
34 0.598 0.308 0.693- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.599 0.386 0.812- 34 2.36 13 2.36 33 2.36 40 2.37
36 0.348 0.537 0.951- 47 1.68 37 2.35 28 2.35 17 2.35
37 0.597 0.539 0.825- 56 1.65 36 2.35 16 2.36 40 2.38
38 0.349 0.464 0.564- 23 2.37 40 2.37 20 2.38 26 2.38
39 0.345 0.228 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.600 0.464 0.692- 35 2.37 38 2.37 18 2.38 37 2.38
41 0.595 0.229 0.815- 58 1.69 19 2.36 39 2.36 34 2.39
42 0.600 0.658 0.743- 77 1.60 75 1.61 56 1.63 74 1.69
43 0.358 0.592 0.520- 11 1.63 26 1.65
44 0.111 0.590 0.212- 59 1.01 6 1.69
45 0.334 0.178 0.541- 68 1.01 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.362 0.589 0.046- 62 1.01 36 1.68
48 0.121 0.598 0.748- 63 0.97 17 1.66
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.084 0.178 0.715- 65 1.01 21 1.69
51 0.848 0.595 0.522- 66 0.98 5 1.66
52 0.614 0.590 0.211- 67 1.01 27 1.68
53 0.834 0.178 0.542- 60 1.01 8 1.69
54 0.584 0.177 0.216- 69 1.00 31 1.69
55 0.862 0.590 0.044- 70 1.01 16 1.69
56 0.594 0.594 0.744- 42 1.63 37 1.65
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.584 0.178 0.715- 72 1.01 41 1.69
59 0.012 0.593 0.152- 44 1.01
60 0.933 0.175 0.602- 53 1.01
61 0.183 0.173 0.156- 46 1.00
62 0.262 0.593 0.106- 47 1.01
63 0.023 0.622 0.738- 48 0.97
64 0.933 0.173 0.101- 57 1.00
65 0.183 0.175 0.655- 50 1.01
66 0.942 0.621 0.519- 51 0.98
67 0.513 0.593 0.152- 52 1.01
68 0.433 0.174 0.602- 45 1.01
69 0.683 0.173 0.156- 54 1.00
70 0.762 0.594 0.105- 55 1.01
71 0.433 0.173 0.101- 49 1.00
72 0.683 0.175 0.655- 58 1.01
73 0.454 0.724 0.641- 74 1.04
74 0.460 0.683 0.638- 73 1.04 11 1.68 42 1.69
75 0.802 0.674 0.721- 42 1.61
76 0.376 0.680 0.392- 11 1.59
77 0.561 0.681 0.877- 42 1.60
78 0.132 0.669 0.543- 11 1.62
79 0.439 0.792 0.655- 80 1.64
80 0.573 0.782 0.540- 79 1.64
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)
0.848243950 0.306941550 0.063215510
0.848525880 0.385172680 0.444832820
0.098112160 0.306888560 0.193073570
0.098314510 0.383162130 0.317925690
0.854715510 0.540900260 0.435616590
0.103007640 0.537300680 0.308095440
0.850151360 0.458529500 0.064746270
0.844707360 0.229119640 0.442049340
0.099403910 0.458405020 0.193048600
0.094643930 0.228399790 0.314168160
0.337412940 0.656266310 0.525180840
0.848490210 0.307541700 0.564484700
0.849185900 0.383496260 0.939055700
0.098587830 0.307892610 0.693512010
0.099285130 0.386006610 0.812168870
0.850431050 0.537264350 0.948697950
0.100279450 0.541144660 0.823366810
0.850089270 0.464029960 0.562866270
0.844745830 0.228343840 0.942622480
0.098860130 0.464843660 0.693237540
0.094827140 0.229170350 0.814985990
0.348050860 0.306894650 0.063249390
0.348488880 0.385121800 0.444625020
0.598134800 0.306866370 0.192910660
0.598713760 0.383137560 0.317784420
0.354836890 0.538783450 0.432407850
0.606278460 0.537610780 0.307931680
0.349624220 0.458124550 0.066269200
0.344737980 0.229009650 0.441975060
0.600776100 0.458550750 0.193008210
0.594699950 0.228435970 0.314105540
0.348407390 0.307492280 0.564260050
0.349010750 0.383455270 0.939387470
0.598375300 0.307718350 0.693408630
0.599011640 0.385590750 0.812314450
0.348047110 0.536518460 0.950883130
0.597284440 0.538549070 0.825322060
0.348909160 0.463510550 0.563607880
0.344731240 0.228316250 0.942714240
0.599609370 0.463804090 0.692169160
0.594710010 0.229117220 0.814961170
0.600259870 0.657814150 0.742949520
0.357518590 0.592353320 0.519671490
0.111499720 0.589708040 0.212415090
0.333865320 0.177757050 0.541313340
0.083615970 0.176717740 0.216018610
0.361941710 0.588742060 0.046428020
0.120814310 0.597866480 0.747816390
0.333711370 0.176712030 0.041050520
0.083896510 0.178232700 0.714761390
0.848111780 0.594825900 0.522227200
0.613910310 0.589570500 0.211304930
0.833729820 0.177939230 0.541570330
0.583810920 0.176749280 0.215971100
0.861651870 0.589593240 0.044406410
0.593789130 0.593613080 0.743672040
0.833831360 0.176758400 0.041008240
0.583781960 0.178134580 0.714895560
0.011738740 0.593167930 0.152001470
0.932997540 0.174690240 0.601757960
0.182603840 0.173280580 0.155821180
0.261994600 0.593406220 0.106122300
0.022731590 0.621974570 0.737970350
0.932758340 0.173366290 0.101290050
0.183241560 0.174832790 0.654684050
0.941604420 0.621223750 0.519239440
0.512808620 0.593329340 0.151973810
0.433041200 0.174469770 0.601541380
0.682751890 0.173342650 0.155726080
0.761845950 0.593674260 0.104873830
0.432677040 0.173308180 0.101282400
0.683106380 0.174815540 0.654772040
0.454061460 0.724016010 0.640966320
0.459761900 0.682927390 0.638255780
0.801535420 0.673802570 0.721015940
0.375682990 0.680420240 0.392133160
0.560722990 0.680585870 0.877478180
0.131740680 0.668928850 0.542707260
0.439054970 0.792232260 0.655317570
0.573380590 0.782123270 0.539594240
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)
0.84824395 0.30694155 0.06321551
0.84852588 0.38517268 0.44483282
0.09811216 0.30688856 0.19307357
0.09831451 0.38316213 0.31792569
0.85471551 0.54090026 0.43561659
0.10300764 0.53730068 0.30809544
0.85015136 0.45852950 0.06474627
0.84470736 0.22911964 0.44204934
0.09940391 0.45840502 0.19304860
0.09464393 0.22839979 0.31416816
0.33741294 0.65626631 0.52518084
0.84849021 0.30754170 0.56448470
0.84918590 0.38349626 0.93905570
0.09858783 0.30789261 0.69351201
0.09928513 0.38600661 0.81216887
0.85043105 0.53726435 0.94869795
0.10027945 0.54114466 0.82336681
0.85008927 0.46402996 0.56286627
0.84474583 0.22834384 0.94262248
0.09886013 0.46484366 0.69323754
0.09482714 0.22917035 0.81498599
0.34805086 0.30689465 0.06324939
0.34848888 0.38512180 0.44462502
0.59813480 0.30686637 0.19291066
0.59871376 0.38313756 0.31778442
0.35483689 0.53878345 0.43240785
0.60627846 0.53761078 0.30793168
0.34962422 0.45812455 0.06626920
0.34473798 0.22900965 0.44197506
0.60077610 0.45855075 0.19300821
0.59469995 0.22843597 0.31410554
0.34840739 0.30749228 0.56426005
0.34901075 0.38345527 0.93938747
0.59837530 0.30771835 0.69340863
0.59901164 0.38559075 0.81231445
0.34804711 0.53651846 0.95088313
0.59728444 0.53854907 0.82532206
0.34890916 0.46351055 0.56360788
0.34473124 0.22831625 0.94271424
0.59960937 0.46380409 0.69216916
0.59471001 0.22911722 0.81496117
0.60025987 0.65781415 0.74294952
0.35751859 0.59235332 0.51967149
0.11149972 0.58970804 0.21241509
0.33386532 0.17775705 0.54131334
0.08361597 0.17671774 0.21601861
0.36194171 0.58874206 0.04642802
0.12081431 0.59786648 0.74781639
0.33371137 0.17671203 0.04105052
0.08389651 0.17823270 0.71476139
0.84811178 0.59482590 0.52222720
0.61391031 0.58957050 0.21130493
0.83372982 0.17793923 0.54157033
0.58381092 0.17674928 0.21597110
0.86165187 0.58959324 0.04440641
0.59378913 0.59361308 0.74367204
0.83383136 0.17675840 0.04100824
0.58378196 0.17813458 0.71489556
0.01173874 0.59316793 0.15200147
0.93299754 0.17469024 0.60175796
0.18260384 0.17328058 0.15582118
0.26199460 0.59340622 0.10612230
0.02273159 0.62197457 0.73797035
0.93275834 0.17336629 0.10129005
0.18324156 0.17483279 0.65468405
0.94160442 0.62122375 0.51923944
0.51280862 0.59332934 0.15197381
0.43304120 0.17446977 0.60154138
0.68275189 0.17334265 0.15572608
0.76184595 0.59367426 0.10487383
0.43267704 0.17330818 0.10128240
0.68310638 0.17481554 0.65477204
0.45406146 0.72401601 0.64096632
0.45976190 0.68292739 0.63825578
0.80153542 0.67380257 0.72101594
0.37568299 0.68042024 0.39213316
0.56072299 0.68058587 0.87747818
0.13174068 0.66892885 0.54270726
0.43905497 0.79223226 0.65531757
0.57338059 0.78212327 0.53959424
position of ions in cartesian coordinates (Angst):
6.50017821 7.77366308 0.68508292
6.50233867 9.75496033 4.82076893
0.75184329 7.77232105 2.09238848
0.75339392 9.70404074 3.44544336
6.54977042 13.69894816 4.72089025
0.78935785 13.60778448 3.33891039
6.51479489 11.61280982 0.70167216
6.47307697 5.80272983 4.79060363
0.76174210 11.60965722 2.09211787
0.72526590 5.78449876 3.40472203
2.58562910 16.62073182 5.69152131
6.50206533 7.78886260 6.11746746
6.50739647 9.71250298 10.17679078
0.75548840 7.79774982 7.51576997
0.76083188 9.77608061 8.80168521
6.51693818 13.60686438 10.28128635
0.76845145 13.70513789 8.92304020
6.51431908 11.75211557 6.09992811
6.47337177 5.78308176 10.21544490
0.75757506 11.77272350 7.51279546
0.72666986 5.80401412 8.83221507
2.66714855 7.77247528 0.68545008
2.67050514 9.75367173 4.81851694
4.58356679 7.77175906 2.09062298
4.58800341 9.70341847 3.44391238
2.71915057 13.64533741 4.68611630
4.64597247 13.61563814 3.33713568
2.67920536 11.60255398 0.71817655
2.64176161 5.79994420 4.78979864
4.60380733 11.61334800 2.09168015
4.55724519 5.78541506 3.40404340
2.66988067 7.78761098 6.11503287
2.67450428 9.71146486 10.18038625
4.58540976 7.79333648 7.51464961
4.59028610 9.76554845 8.80326290
2.66711981 13.58797382 10.30496771
4.57705039 13.63940146 8.94422975
2.67372578 11.73896089 6.10796513
2.64170997 5.78238301 10.21643932
4.59486656 11.74639514 7.50121715
4.55732228 5.80266854 8.83194609
4.59985141 16.65993273 8.05153712
2.73970071 15.00205865 5.63181505
0.85443350 14.93506376 2.30199756
2.55844333 4.50191060 5.86635341
0.64075754 4.47558883 2.34104984
2.77359552 14.91059916 0.50315252
0.92581214 15.14168605 8.10428065
2.55726360 4.47544421 0.44487516
0.64290735 4.51395701 7.74605502
6.49916538 15.06467971 5.65951195
4.70445610 14.93158040 2.28996647
6.38895498 4.50652453 5.86913847
4.47380146 4.47638762 2.34053496
6.60292444 14.93215631 0.48124381
4.55026548 15.03396359 8.05936725
6.38973309 4.47661859 0.44441696
4.47357954 4.51147200 7.74750906
0.08995514 15.02268963 1.64727945
7.14965345 4.42423996 6.52140747
1.39931149 4.38853863 1.68867464
2.00769082 15.02872461 1.15007496
0.17419445 15.75225235 7.99757656
7.14782044 4.39070933 1.09770661
1.40419840 4.42785021 7.09498127
7.21560883 15.73323694 5.62713281
3.92970374 15.02677753 1.64697969
3.31843802 4.41865629 6.51906034
5.23199601 4.39011062 1.68764402
5.83810170 15.03551304 1.13654496
3.31564743 4.38923763 1.09762370
5.23471250 4.42741333 7.09593484
3.47951837 18.33657427 6.94631866
3.52320142 17.29595566 6.91694383
6.14224608 17.06485865 7.81383721
2.87889632 17.23245908 4.24964901
4.29687634 17.23665386 9.50945918
1.00954200 16.94142584 5.88145968
3.36452214 20.06423266 7.10184689
4.39387280 19.80821036 5.84772307
--------------------------------------------------------------------------------------------------------
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 810208. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9193. 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 2345
Maximum index for augmentation-charges 4212 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) : 0.2096952E+04 (-0.1159958E+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 = 22051.69937953
-Hartree energ DENC = -36234.64981744
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.78473393
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.02622965
eigenvalues EBANDS = -529.99572156
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2096.95215700 eV
energy without entropy = 2096.92592735 energy(sigma->0) = 2096.94341378
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2152
total energy-change (2. order) :-0.2236659E+04 (-0.2149519E+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 = 22051.69937953
-Hartree energ DENC = -36234.64981744
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.78473393
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00375961
eigenvalues EBANDS = -2766.63234381
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.70693529 eV
energy without entropy = -139.71069490 energy(sigma->0) = -139.70818849
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.3221392E+03 (-0.3184131E+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 = 22051.69937953
-Hartree energ DENC = -36234.64981744
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.78473393
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00634897
eigenvalues EBANDS = -3088.77412973
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -461.84613185 eV
energy without entropy = -461.85248082 energy(sigma->0) = -461.84824817
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.1372359E+02 (-0.1351075E+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 = 22051.69937953
-Hartree energ DENC = -36234.64981744
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.78473393
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02597342
eigenvalues EBANDS = -3102.46539783
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.56972234 eV
energy without entropy = -475.54374892 energy(sigma->0) = -475.56106453
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2120
total energy-change (2. order) :-0.5194826E+00 (-0.5190817E+00)
number of electron 325.9999676 magnetization
augmentation part 12.3512127 magnetization
Broyden mixing:
rms(total) = 0.43400E+01 rms(broyden)= 0.43369E+01
rms(prec ) = 0.45459E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22051.69937953
-Hartree energ DENC = -36234.64981744
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.78473393
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02761507
eigenvalues EBANDS = -3102.98323876
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -476.08920492 eV
energy without entropy = -476.06158986 energy(sigma->0) = -476.07999990
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) : 0.1919255E+02 (-0.1957131E+02)
number of electron 325.9999689 magnetization
augmentation part 7.8807957 magnetization
Broyden mixing:
rms(total) = 0.41050E+01 rms(broyden)= 0.41031E+01
rms(prec ) = 0.45039E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5404
0.5404
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22051.69937953
-Hartree energ DENC = -36621.28090335
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.10850431
PAW double counting = 19962.21324537 -19293.83655811
entropy T*S EENTRO = 0.01956201
eigenvalues EBANDS = -2717.70175587
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -456.89665191 eV
energy without entropy = -456.91621392 energy(sigma->0) = -456.90317258
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) : 0.4703309E+01 (-0.4240602E+01)
number of electron 325.9999717 magnetization
augmentation part 9.6043515 magnetization
Broyden mixing:
rms(total) = 0.21949E+01 rms(broyden)= 0.21923E+01
rms(prec ) = 0.23362E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7630
1.1621 0.3639
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22051.69937953
-Hartree energ DENC = -36660.07710902
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.51995945
PAW double counting = 23594.02104080 -22923.60336790
entropy T*S EENTRO = -0.02076243
eigenvalues EBANDS = -2674.61435747
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -452.19334283 eV
energy without entropy = -452.17258041 energy(sigma->0) = -452.18642203
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) : 0.6841906E+01 (-0.9692637E+00)
number of electron 325.9999722 magnetization
augmentation part 9.3274948 magnetization
Broyden mixing:
rms(total) = 0.10479E+01 rms(broyden)= 0.10445E+01
rms(prec ) = 0.10978E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9828
0.3779 0.9472 1.6233
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22051.69937953
-Hartree energ DENC = -36704.84473010
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.36677067
PAW double counting = 29108.80704419 -28439.32733534
entropy T*S EENTRO = -0.07091567
eigenvalues EBANDS = -2626.86352420
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.35143671 eV
energy without entropy = -445.28052104 energy(sigma->0) = -445.32779816
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) : 0.1331367E+00 (-0.7702831E+00)
number of electron 325.9999728 magnetization
augmentation part 8.9606222 magnetization
Broyden mixing:
rms(total) = 0.88963E+00 rms(broyden)= 0.88368E+00
rms(prec ) = 0.92082E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9131
1.6380 0.3967 0.9405 0.6771
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22051.69937953
-Hartree energ DENC = -36733.17335797
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.63772196
PAW double counting = 33380.03754198 -32711.06881597
entropy T*S EENTRO = 0.00324077
eigenvalues EBANDS = -2602.23588451
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.21830000 eV
energy without entropy = -445.22154076 energy(sigma->0) = -445.21938025
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) : 0.7325012E+00 (-0.7901004E-01)
number of electron 325.9999726 magnetization
augmentation part 8.9655571 magnetization
Broyden mixing:
rms(total) = 0.62709E+00 rms(broyden)= 0.62633E+00
rms(prec ) = 0.65984E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1841
1.9828 1.9828 0.9970 0.3872 0.5705
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22051.69937953
-Hartree energ DENC = -36742.51794251
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.32486697
PAW double counting = 33966.39000457 -33297.19888144
entropy T*S EENTRO = 0.01977198
eigenvalues EBANDS = -2593.08487213
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.48579881 eV
energy without entropy = -444.50557079 energy(sigma->0) = -444.49238947
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) :-0.2521950E+01 (-0.2908711E+01)
number of electron 325.9999713 magnetization
augmentation part 9.7540207 magnetization
Broyden mixing:
rms(total) = 0.14174E+01 rms(broyden)= 0.14073E+01
rms(prec ) = 0.15492E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9754
2.2094 1.0883 1.0883 0.3711 0.5478 0.5478
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22051.69937953
-Hartree energ DENC = -36764.62601022
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.09002203
PAW double counting = 34444.23002578 -33774.43084926
entropy T*S EENTRO = -0.00582914
eigenvalues EBANDS = -2574.84636146
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.00774853 eV
energy without entropy = -447.00191939 energy(sigma->0) = -447.00580548
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) : 0.2752679E+01 (-0.9667518E-01)
number of electron 325.9999720 magnetization
augmentation part 9.3864714 magnetization
Broyden mixing:
rms(total) = 0.48513E+00 rms(broyden)= 0.48255E+00
rms(prec ) = 0.53919E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9583
2.3197 0.9839 0.9839 0.3802 0.6744 0.6744 0.6915
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22051.69937953
-Hartree energ DENC = -36761.76586693
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.02255972
PAW double counting = 35057.78508399 -34388.33008956
entropy T*S EENTRO = -0.06721511
eigenvalues EBANDS = -2575.48079561
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.25506977 eV
energy without entropy = -444.18785465 energy(sigma->0) = -444.23266473
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) :-0.1363217E+00 (-0.1604027E+00)
number of electron 325.9999727 magnetization
augmentation part 8.9845882 magnetization
Broyden mixing:
rms(total) = 0.40778E+00 rms(broyden)= 0.39648E+00
rms(prec ) = 0.43192E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9825
2.3672 1.7467 0.8592 0.8592 0.6072 0.3847 0.5179 0.5179
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22051.69937953
-Hartree energ DENC = -36762.46689775
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.34994575
PAW double counting = 35273.73686965 -34604.38075203
entropy T*S EENTRO = 0.00913329
eigenvalues EBANDS = -2575.22094414
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39139149 eV
energy without entropy = -444.40052478 energy(sigma->0) = -444.39443592
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) : 0.3345499E-01 (-0.8813988E-01)
number of electron 325.9999724 magnetization
augmentation part 9.1637393 magnetization
Broyden mixing:
rms(total) = 0.73449E-01 rms(broyden)= 0.69487E-01
rms(prec ) = 0.79404E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9785
2.2119 2.2119 0.8959 0.8959 0.5232 0.5232 0.6618 0.3875 0.4949
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22051.69937953
-Hartree energ DENC = -36764.69423694
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.29692497
PAW double counting = 35137.19425806 -34467.69342371
entropy T*S EENTRO = -0.02205008
eigenvalues EBANDS = -2573.02066254
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.35793651 eV
energy without entropy = -444.33588643 energy(sigma->0) = -444.35058648
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.1616372E-01 (-0.2453805E-02)
number of electron 325.9999723 magnetization
augmentation part 9.2019108 magnetization
Broyden mixing:
rms(total) = 0.12246E+00 rms(broyden)= 0.12210E+00
rms(prec ) = 0.13604E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0732
2.5771 2.5771 1.0706 0.9721 0.9721 0.5033 0.5033 0.3856 0.5853 0.5853
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22051.69937953
-Hartree energ DENC = -36764.11885820
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.23878984
PAW double counting = 35020.01145310 -34350.45093467
entropy T*S EENTRO = -0.03084165
eigenvalues EBANDS = -2573.60496238
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.37410022 eV
energy without entropy = -444.34325857 energy(sigma->0) = -444.36381967
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) : 0.1013760E-01 (-0.4822527E-03)
number of electron 325.9999724 magnetization
augmentation part 9.1575144 magnetization
Broyden mixing:
rms(total) = 0.26759E-01 rms(broyden)= 0.25382E-01
rms(prec ) = 0.28903E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0933
2.6403 2.4526 1.5855 0.9981 0.8891 0.8891 0.5028 0.5028 0.3856 0.5904
0.5904
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22051.69937953
-Hartree energ DENC = -36765.15727633
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.33750572
PAW double counting = 34941.14675917 -34271.57285223
entropy T*S EENTRO = -0.01837077
eigenvalues EBANDS = -2572.68098192
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.36396262 eV
energy without entropy = -444.34559185 energy(sigma->0) = -444.35783903
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.6656001E-02 (-0.5083944E-03)
number of electron 325.9999725 magnetization
augmentation part 9.1309058 magnetization
Broyden mixing:
rms(total) = 0.30484E-01 rms(broyden)= 0.29791E-01
rms(prec ) = 0.32899E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0621
2.7108 2.6654 1.5316 1.0032 0.8783 0.8783 0.5037 0.5037 0.3857 0.5786
0.5786 0.5278
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22051.69937953
-Hartree energ DENC = -36765.72762917
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.39417541
PAW double counting = 34954.57485829 -34285.01735494
entropy T*S EENTRO = -0.02049551
eigenvalues EBANDS = -2572.15542644
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.37061862 eV
energy without entropy = -444.35012311 energy(sigma->0) = -444.36378678
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.1582019E-02 (-0.8582936E-04)
number of electron 325.9999725 magnetization
augmentation part 9.1292230 magnetization
Broyden mixing:
rms(total) = 0.33696E-01 rms(broyden)= 0.33653E-01
rms(prec ) = 0.37010E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0814
2.9993 2.5651 1.6224 0.8955 0.8955 0.8950 0.8110 0.8110 0.3856 0.5819
0.5819 0.5070 0.5070
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22051.69937953
-Hartree energ DENC = -36765.69430034
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.38492680
PAW double counting = 34928.54842590 -34258.98289906
entropy T*S EENTRO = -0.02101057
eigenvalues EBANDS = -2572.18859710
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.37220064 eV
energy without entropy = -444.35119007 energy(sigma->0) = -444.36519712
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.8614690E-03 (-0.1720804E-04)
number of electron 325.9999725 magnetization
augmentation part 9.1274662 magnetization
Broyden mixing:
rms(total) = 0.39412E-01 rms(broyden)= 0.39400E-01
rms(prec ) = 0.43301E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1576
3.0924 2.5541 1.7979 1.3495 1.3495 0.8755 0.8755 0.8626 0.8626 0.5050
0.5050 0.3856 0.5957 0.5957
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22051.69937953
-Hartree energ DENC = -36765.88618808
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.38818667
PAW double counting = 34912.81450228 -34243.24600106
entropy T*S EENTRO = -0.02173574
eigenvalues EBANDS = -2572.00307993
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.37306211 eV
energy without entropy = -444.35132637 energy(sigma->0) = -444.36581686
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.1474077E-02 (-0.1105751E-03)
number of electron 325.9999724 magnetization
augmentation part 9.1462593 magnetization
Broyden mixing:
rms(total) = 0.53561E-02 rms(broyden)= 0.39322E-02
rms(prec ) = 0.51679E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2157
3.7076 2.6389 2.3519 1.1917 1.1917 1.0685 1.0685 0.8431 0.8431 0.5052
0.5052 0.3856 0.7459 0.5941 0.5941
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22051.69937953
-Hartree energ DENC = -36766.37862987
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.37390915
PAW double counting = 34896.45168870 -34226.87327494
entropy T*S EENTRO = -0.01874632
eigenvalues EBANDS = -2571.51073665
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.37453618 eV
energy without entropy = -444.35578987 energy(sigma->0) = -444.36828741
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) :-0.2396213E-02 (-0.6279659E-04)
number of electron 325.9999724 magnetization
augmentation part 9.1537835 magnetization
Broyden mixing:
rms(total) = 0.15405E-01 rms(broyden)= 0.15300E-01
rms(prec ) = 0.16912E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1627
3.5549 2.5300 2.3610 1.1486 1.1486 1.1667 1.1667 0.8398 0.8398 0.5051
0.5051 0.3856 0.6452 0.6452 0.5806 0.5806
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22051.69937953
-Hartree energ DENC = -36766.78017416
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.37400416
PAW double counting = 34893.27133578 -34223.69315648
entropy T*S EENTRO = -0.01844137
eigenvalues EBANDS = -2571.11175407
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.37693240 eV
energy without entropy = -444.35849103 energy(sigma->0) = -444.37078527
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) : 0.9606285E-04 (-0.5213581E-05)
number of electron 325.9999724 magnetization
augmentation part 9.1535165 magnetization
Broyden mixing:
rms(total) = 0.14150E-01 rms(broyden)= 0.14148E-01
rms(prec ) = 0.15643E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1490
3.6794 2.4312 2.4312 1.0900 1.0900 1.2108 1.2108 0.8534 0.8534 0.5053
0.5053 0.3856 0.6980 0.5944 0.5944 0.6997 0.6997
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22051.69937953
-Hartree energ DENC = -36766.83632510
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.37638227
PAW double counting = 34897.93246328 -34228.35577398
entropy T*S EENTRO = -0.01846489
eigenvalues EBANDS = -2571.05637166
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.37683633 eV
energy without entropy = -444.35837145 energy(sigma->0) = -444.37068137
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1368
total energy-change (2. order) :-0.1739551E-03 (-0.2215834E-05)
number of electron 325.9999724 magnetization
augmentation part 9.1521088 magnetization
Broyden mixing:
rms(total) = 0.11805E-01 rms(broyden)= 0.11804E-01
rms(prec ) = 0.13055E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2441
3.9954 2.6161 2.6161 1.4641 1.4641 1.2669 1.1401 1.1401 0.9063 0.9063
0.5052 0.5052 0.3856 0.7927 0.7927 0.5921 0.5921 0.7127
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22051.69937953
-Hartree energ DENC = -36766.98541517
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.38165035
PAW double counting = 34905.69500820 -34236.11978607
entropy T*S EENTRO = -0.01849488
eigenvalues EBANDS = -2570.91122646
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.37701029 eV
energy without entropy = -444.35851541 energy(sigma->0) = -444.37084533
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) :-0.7208013E-03 (-0.1708289E-04)
number of electron 325.9999724 magnetization
augmentation part 9.1476186 magnetization
Broyden mixing:
rms(total) = 0.37947E-02 rms(broyden)= 0.37123E-02
rms(prec ) = 0.41308E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3018
4.6308 2.7127 2.7127 2.0113 1.3687 1.3687 1.1813 1.1813 0.5052 0.5052
0.3856 0.8327 0.8327 0.8639 0.8639 0.5919 0.5919 0.7971 0.7971
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22051.69937953
-Hartree energ DENC = -36767.43681412
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.39341967
PAW double counting = 34928.38002217 -34258.81126471
entropy T*S EENTRO = -0.01868452
eigenvalues EBANDS = -2570.46566332
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.37773109 eV
energy without entropy = -444.35904657 energy(sigma->0) = -444.37150292
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) :-0.2938989E-03 (-0.9813905E-05)
number of electron 325.9999724 magnetization
augmentation part 9.1451137 magnetization
Broyden mixing:
rms(total) = 0.20777E-02 rms(broyden)= 0.20238E-02
rms(prec ) = 0.21627E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2706
4.6970 2.7578 2.7578 2.0072 1.3033 1.3033 1.2429 1.2429 0.9024 0.9024
0.8849 0.8849 0.5052 0.5052 0.7548 0.7548 0.3856 0.5914 0.5914 0.4363
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22051.69937953
-Hartree energ DENC = -36767.53995003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.39521187
PAW double counting = 34929.25897607 -34259.69131543
entropy T*S EENTRO = -0.01880872
eigenvalues EBANDS = -2570.36339249
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.37802499 eV
energy without entropy = -444.35921627 energy(sigma->0) = -444.37175542
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 984
total energy-change (2. order) :-0.5087594E-04 (-0.7077879E-06)
number of electron 325.9999724 magnetization
augmentation part 9.1448188 magnetization
Broyden mixing:
rms(total) = 0.18232E-02 rms(broyden)= 0.18141E-02
rms(prec ) = 0.19554E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3147
4.8475 3.4005 2.4748 2.0978 1.2905 1.2905 1.2273 1.2273 1.2071 1.2071
0.5052 0.5052 0.3856 0.7481 0.7481 0.8512 0.8512 0.7806 0.7806 0.5917
0.5917
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22051.69937953
-Hartree energ DENC = -36767.52543387
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.39438667
PAW double counting = 34926.96196684 -34257.39413671
entropy T*S EENTRO = -0.01885605
eigenvalues EBANDS = -2570.37725649
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.37807587 eV
energy without entropy = -444.35921982 energy(sigma->0) = -444.37179052
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1200
total energy-change (2. order) :-0.5042130E-04 (-0.7189188E-06)
number of electron 325.9999724 magnetization
augmentation part 9.1445838 magnetization
Broyden mixing:
rms(total) = 0.19391E-02 rms(broyden)= 0.19353E-02
rms(prec ) = 0.21025E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3853
6.4975 3.0192 2.3576 2.3576 1.6152 1.6152 1.1930 1.1930 1.1961 1.1961
0.5052 0.5052 0.3856 0.8095 0.8095 0.8796 0.8796 0.5920 0.5920 0.7537
0.7626 0.7626
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22051.69937953
-Hartree energ DENC = -36767.51475622
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.39314223
PAW double counting = 34924.43887850 -34254.87055841
entropy T*S EENTRO = -0.01890789
eigenvalues EBANDS = -2570.38717825
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.37812629 eV
energy without entropy = -444.35921840 energy(sigma->0) = -444.37182366
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1232
total energy-change (2. order) :-0.3603291E-04 (-0.1306936E-05)
number of electron 325.9999724 magnetization
augmentation part 9.1451729 magnetization
Broyden mixing:
rms(total) = 0.91991E-03 rms(broyden)= 0.91902E-03
rms(prec ) = 0.10155E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3661
6.5746 3.0473 2.3521 2.3521 1.6457 1.6457 1.0594 1.0594 1.0607 1.0607
1.0793 1.0793 0.5052 0.5052 0.3856 0.7743 0.7743 0.9291 0.8498 0.5919
0.5919 0.7482 0.7482
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22051.69937953
-Hartree energ DENC = -36767.49114922
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.39067469
PAW double counting = 34919.00636594 -34249.43677750
entropy T*S EENTRO = -0.01888927
eigenvalues EBANDS = -2570.40964069
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.37816232 eV
energy without entropy = -444.35927305 energy(sigma->0) = -444.37186590
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.8954146E-05 (-0.4174768E-06)
number of electron 325.9999724 magnetization
augmentation part 9.1451729 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22051.69937953
-Hartree energ DENC = -36767.48613475
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.39006003
PAW double counting = 34918.22734530 -34248.65751429
entropy T*S EENTRO = -0.01887637
eigenvalues EBANDS = -2570.41430492
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.37817127 eV
energy without entropy = -444.35929490 energy(sigma->0) = -444.37187915
--------------------------------------------------------------------------------------------------------
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 -89.6081 2 -89.6498 3 -89.6074 4 -89.6177 5 -89.7411
6 -89.7531 7 -89.4737 8 -89.9513 9 -89.4751 10 -89.9447
11 -90.5012 12 -89.5788 13 -89.6209 14 -89.5854 15 -89.6655
16 -89.7373 17 -89.7446 18 -89.5923 19 -89.9421 20 -89.6032
21 -89.9520 22 -89.6048 23 -89.6567 24 -89.6070 25 -89.6204
26 -89.8728 27 -89.7273 28 -89.4531 29 -89.9528 30 -89.4710
31 -89.9429 32 -89.5819 33 -89.6217 34 -89.5828 35 -89.6617
36 -89.6857 37 -89.8533 38 -89.6137 39 -89.9402 40 -89.6194
41 -89.9496 42 -90.4485 43 -76.5679 44 -76.6006 45 -76.7430
46 -76.7483 47 -76.5270 48 -76.3393 49 -76.7463 50 -76.7461
51 -76.2990 52 -76.5532 53 -76.7404 54 -76.7450 55 -76.5669
56 -76.5240 57 -76.7472 58 -76.7405 59 -39.8065 60 -40.0507
61 -40.0831 62 -39.7507 63 -40.2791 64 -40.0799 65 -40.0533
66 -40.1501 67 -39.7249 68 -40.0554 69 -40.0804 70 -39.7278
71 -40.0807 72 -40.0489 73 -38.5229 74 -68.3465 75 -80.7839
76 -80.5488 77 -80.5333 78 -80.9695 79 -79.8834 80 -79.6499
E-fermi : -0.5796 XC(G=0): -5.5560 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -25.1188 2.00000
3 -24.6003 2.00000
4 -24.5354 2.00000
5 -24.0107 2.00000
6 -21.4830 2.00000
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22 -20.2223 2.00000
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24 -12.1285 2.00000
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133 -3.2518 2.00000
134 -3.2262 2.00000
135 -3.2175 2.00000
136 -2.9612 2.00000
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139 -2.4386 2.00000
140 -2.4116 2.00000
141 -2.3274 2.00000
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144 -2.1143 2.00000
145 -2.0996 2.00000
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149 -2.0198 2.00000
150 -2.0100 2.00000
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160 -1.2195 2.00006
161 -1.0248 2.00720
162 -0.7603 2.02392
163 -0.5083 0.43679
164 -0.4414 0.08661
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166 0.8600 -0.00000
167 0.8659 -0.00000
168 0.9318 -0.00000
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174 1.2238 -0.00000
175 1.2751 -0.00000
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178 1.6005 -0.00000
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180 1.7928 -0.00000
181 1.9185 -0.00000
182 1.9225 -0.00000
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184 2.3029 -0.00000
185 2.3788 -0.00000
186 2.4543 -0.00000
187 2.4572 -0.00000
188 2.4955 -0.00000
189 2.6210 -0.00000
190 2.6688 -0.00000
191 2.6861 -0.00000
192 2.7174 -0.00000
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197 3.0450 -0.00000
198 3.1227 -0.00000
199 3.2010 -0.00000
200 3.3883 -0.00000
201 3.4091 -0.00000
202 3.4141 -0.00000
203 3.4294 -0.00000
204 3.4398 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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2 -25.1189 2.00000
3 -24.5998 2.00000
4 -24.5349 2.00000
5 -24.0105 2.00000
6 -21.3258 2.00000
7 -21.3238 2.00000
8 -21.2928 2.00000
9 -21.2907 2.00000
10 -21.2045 2.00000
11 -21.1833 2.00000
12 -20.9054 2.00000
13 -20.6907 2.00000
14 -20.6466 2.00000
15 -20.6319 2.00000
16 -20.6302 2.00000
17 -20.5918 2.00000
18 -20.5897 2.00000
19 -20.5700 2.00000
20 -20.5442 2.00000
21 -20.3953 2.00000
22 -20.3644 2.00000
23 -16.4087 2.00000
24 -11.6053 2.00000
25 -11.5918 2.00000
26 -11.0095 2.00000
27 -10.9649 2.00000
28 -10.7918 2.00000
29 -10.7076 2.00000
30 -10.6022 2.00000
31 -10.5840 2.00000
32 -10.5526 2.00000
33 -10.4185 2.00000
34 -10.3568 2.00000
35 -10.2845 2.00000
36 -10.1407 2.00000
37 -10.0816 2.00000
38 -10.0527 2.00000
39 -10.0136 2.00000
40 -9.5984 2.00000
41 -9.5656 2.00000
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43 -9.3862 2.00000
44 -9.3235 2.00000
45 -9.2581 2.00000
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49 -9.0831 2.00000
50 -8.5755 2.00000
51 -8.4710 2.00000
52 -8.4270 2.00000
53 -8.2247 2.00000
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55 -8.1400 2.00000
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143 -2.6860 2.00000
144 -2.6458 2.00000
145 -2.5475 2.00000
146 -2.4881 2.00000
147 -2.4156 2.00000
148 -2.2653 2.00000
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150 -2.0976 2.00000
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152 -1.9953 2.00000
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k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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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 28006.48015-33440.40655 27485.56022 81.92217 -80.32375 -138.80038
Hartree 32439.81214-27171.00036 31498.88065 72.89228 -87.01262 -87.78195
E(xc) -1327.93094 -1329.50323 -1327.34091 0.09438 0.00721 -0.20472
Local -64696.00197 56333.67495-63211.62574 -168.62992 172.83431 203.83250
n-local 896.88952 907.49111 909.46500 -2.62097 1.87815 0.34265
augment -25.96413 -17.57625 -26.25111 1.47672 -1.08663 5.08616
Kinetic 4559.14901 4554.90599 4507.00623 14.54816 -6.89922 16.11380
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0095642 -17.8576984 -19.7489961 -0.3171845 -0.6025579 -1.4119419
in kB -2.2925571 -13.6032303 -15.0439399 -0.2416176 -0.4590028 -1.0755569
external PRESSURE = -10.3132424 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
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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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-.415E+02 0.109E+03 -.311E+02 0.468E+02 -.110E+03 0.358E+02 -.529E+01 0.836E+00 -.470E+01 -.123E-03 -.901E-03 -.119E-03
-.412E+02 0.108E+03 0.305E+02 0.464E+02 -.109E+03 -.352E+02 -.527E+01 0.831E+00 0.465E+01 -.102E-03 -.656E-03 0.154E-03
-.374E+02 -.116E+03 0.212E+02 0.431E+02 0.122E+03 -.213E+02 -.575E+01 -.567E+01 0.932E-01 0.600E-04 0.862E-03 0.179E-03
0.379E+02 -.819E+02 0.295E+02 -.430E+02 0.828E+02 -.338E+02 0.515E+01 -.887E+00 0.440E+01 -.528E-04 0.656E-03 -.724E-05
-.412E+02 0.108E+03 -.308E+02 0.465E+02 -.109E+03 0.355E+02 -.527E+01 0.813E+00 -.467E+01 -.122E-03 -.641E-03 -.180E-04
-.416E+02 0.109E+03 0.312E+02 0.469E+02 -.110E+03 -.359E+02 -.530E+01 0.839E+00 0.471E+01 -.121E-03 -.879E-03 -.329E-04
0.348E+02 -.847E+02 -.333E+02 -.398E+02 0.857E+02 0.378E+02 0.504E+01 -.934E+00 -.444E+01 -.176E-03 0.558E-03 -.439E-04
-.416E+02 0.109E+03 -.311E+02 0.469E+02 -.110E+03 0.358E+02 -.530E+01 0.838E+00 -.470E+01 -.126E-03 -.902E-03 -.122E-03
-.412E+02 0.108E+03 0.305E+02 0.464E+02 -.109E+03 -.352E+02 -.527E+01 0.816E+00 0.466E+01 -.134E-03 -.658E-03 0.173E-03
0.116E+02 -.140E+03 -.122E+02 -.119E+02 0.146E+03 0.124E+02 0.264E+00 -.670E+01 -.175E+00 0.473E-03 0.220E-02 -.432E-03
0.166E+02 -.480E+03 -.214E+02 -.174E+02 0.477E+03 0.223E+02 0.862E+00 0.290E+01 -.921E+00 0.881E-03 0.717E-02 -.740E-03
-.209E+03 -.752E+03 -.524E+02 0.250E+03 0.767E+03 0.452E+02 -.412E+02 -.142E+02 0.719E+01 -.224E-02 0.571E-02 -.191E-02
-.415E+02 -.766E+03 0.331E+03 0.506E+02 0.786E+03 -.375E+03 -.901E+01 -.197E+02 0.430E+02 0.198E-02 0.618E-02 0.381E-02
0.485E+02 -.784E+03 -.326E+03 -.578E+02 0.802E+03 0.369E+03 0.934E+01 -.181E+02 -.432E+02 -.408E-03 0.538E-02 -.337E-02
0.199E+03 -.744E+03 0.514E+02 -.240E+03 0.757E+03 -.455E+02 0.400E+02 -.128E+02 -.593E+01 0.158E-02 0.519E-02 0.154E-02
0.158E+03 -.760E+03 -.199E+03 -.168E+03 0.769E+03 0.210E+03 0.922E+01 -.878E+01 -.112E+02 0.130E-01 -.310E-02 -.137E-01
-.191E+03 -.694E+03 0.249E+03 0.201E+03 0.694E+03 -.261E+03 -.103E+02 -.355E-01 0.125E+02 -.113E-01 0.275E-02 0.140E-01
-----------------------------------------------------------------------------------------------
-.710E+02 0.423E+01 0.613E+01 -.142E-12 0.296E-11 -.114E-12 0.710E+02 -.433E+01 -.617E+01 0.223E-02 0.971E-01 -.139E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50018 7.77366 0.68508 0.001759 0.008842 0.000743
6.50234 9.75496 4.82077 -0.005637 -0.001398 -0.003743
0.75184 7.77232 2.09239 0.003297 0.004153 0.005176
0.75339 9.70404 3.44544 -0.006138 -0.003895 0.008113
6.54977 13.69895 4.72089 -0.001061 0.028117 0.028014
0.78936 13.60778 3.33891 0.011998 -0.007226 -0.006720
6.51479 11.61281 0.70167 0.003885 -0.020127 0.007198
6.47308 5.80273 4.79060 0.001628 -0.001012 0.004325
0.76174 11.60966 2.09212 -0.004935 -0.025060 -0.005298
0.72527 5.78450 3.40472 0.001325 0.000887 -0.001464
2.58563 16.62073 5.69152 -0.042762 0.017061 0.066112
6.50207 7.78886 6.11747 0.002099 0.004663 0.000825
6.50740 9.71250 10.17679 0.005038 0.000161 -0.004150
0.75549 7.79775 7.51577 0.000003 -0.000083 -0.001324
0.76083 9.77608 8.80169 -0.003752 -0.013945 0.003105
6.51694 13.60686 10.28129 -0.001523 -0.001352 0.032856
0.76845 13.70514 8.92304 0.005215 0.093162 -0.034890
6.51432 11.75212 6.09993 -0.005020 -0.009565 -0.004121
6.47337 5.78308 10.21544 0.001992 0.001753 0.000466
0.75758 11.77272 7.51280 -0.003426 -0.024822 -0.001913
0.72667 5.80401 8.83222 0.001390 0.002072 -0.005158
2.66715 7.77248 0.68545 0.000644 0.000987 -0.000072
2.67051 9.75367 4.81852 0.006491 -0.029086 -0.022632
4.58357 7.77176 2.09062 0.000582 0.010711 0.007266
4.58800 9.70342 3.44391 0.004557 0.011227 0.001722
2.71915 13.64534 4.68612 -0.009749 0.025100 0.030057
4.64597 13.61564 3.33714 -0.018501 -0.000178 0.004658
2.67921 11.60255 0.71818 0.004842 -0.020341 0.016846
2.64176 5.79994 4.78980 0.000275 -0.000365 0.003412
4.60381 11.61335 2.09168 0.011663 -0.013141 -0.011026
4.55725 5.78542 3.40404 0.001739 -0.001622 -0.002144
2.66988 7.78761 6.11503 -0.000593 -0.008010 0.004507
2.67450 9.71146 10.18039 -0.004785 -0.003516 -0.000765
4.58541 7.79334 7.51465 0.001005 -0.009941 -0.006337
4.59029 9.76555 8.80326 0.002840 -0.019095 0.012664
2.66712 13.58797 10.30497 0.033600 0.009261 0.021582
4.57705 13.63940 8.94423 0.021810 0.054434 -0.038736
2.67373 11.73896 6.10797 0.004486 -0.013533 -0.006852
2.64171 5.78238 10.21644 0.000561 -0.003437 0.002398
4.59487 11.74640 7.50122 0.004175 -0.019964 0.016316
4.55732 5.80267 8.83195 -0.000394 -0.004848 -0.002028
4.59985 16.65993 8.05154 -0.029254 0.012784 -0.036374
2.73970 15.00206 5.63182 0.019291 0.035521 -0.013288
0.85443 14.93506 2.30200 -0.013389 -0.014247 0.002500
2.55844 4.50191 5.86635 0.001486 0.005902 0.001012
0.64076 4.47559 2.34105 0.002907 0.004870 0.002258
2.77360 14.91060 0.50315 -0.006574 -0.014312 0.005039
0.92581 15.14169 8.10428 0.053277 -0.183489 0.077323
2.55726 4.47544 0.44488 0.002782 0.002131 -0.000651
0.64291 4.51396 7.74606 0.002376 0.004591 0.002141
6.49917 15.06468 5.65951 -0.014573 -0.030735 -0.028214
4.70446 14.93158 2.28997 -0.001834 -0.008080 0.004365
6.38895 4.50652 5.86914 0.002722 0.002300 -0.000664
4.47380 4.47639 2.34053 0.002384 0.002318 0.002628
6.60292 14.93216 0.48124 -0.002981 -0.000921 -0.000162
4.55027 15.03396 8.05937 -0.038536 0.001824 0.023972
6.38973 4.47662 0.44442 0.001853 0.004334 -0.001761
4.47358 4.51147 7.74751 0.002095 0.000189 0.001256
0.08996 15.02269 1.64728 -0.002569 0.017389 0.001649
7.14965 4.42424 6.52141 0.001744 -0.000968 0.000252
1.39931 4.38854 1.68867 0.001564 -0.000305 0.000786
2.00769 15.02872 1.15007 0.001230 0.006495 0.000811
0.17419 15.75225 7.99758 -0.156324 0.088910 0.003507
7.14782 4.39071 1.09771 0.000734 -0.000831 -0.000392
1.40420 4.42785 7.09498 0.001542 -0.000254 0.001321
7.21561 15.73324 5.62713 -0.017973 0.006785 -0.022098
3.92970 15.02678 1.64698 0.004232 0.006115 0.008673
3.31844 4.41866 6.51906 0.002134 0.002001 0.000519
5.23200 4.39011 1.68764 0.001019 -0.001064 0.000831
5.83810 15.03551 1.13654 0.005817 -0.000256 -0.016976
3.31565 4.38924 1.09762 0.001824 -0.000575 0.000578
5.23471 4.42741 7.09593 0.002000 -0.000960 0.000400
3.47952 18.33657 6.94632 -0.036107 0.006369 0.010672
3.52320 17.29596 6.91694 0.062242 -0.119818 0.018980
6.14225 17.06486 7.81384 0.015542 -0.020192 -0.038929
2.87890 17.23246 4.24965 0.121562 -0.001202 -0.084248
4.29688 17.23665 9.50946 -0.030096 -0.042717 0.050865
1.00954 16.94143 5.88146 -0.064214 -0.041014 -0.011371
3.36452 20.06423 7.10185 0.056739 0.053864 -0.070246
4.39387 19.80821 5.84772 0.012706 0.200221 -0.015954
-----------------------------------------------------------------------------------
total drift: 0.004852 0.005410 -0.037298
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.3781712744 eV
energy without entropy= -444.3592949010 energy(sigma->0) = -444.37187915
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 11.4 %
volume of typ 2: 1.2 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.724 0.925 0.057 1.706
2 0.724 0.924 0.061 1.709
3 0.724 0.925 0.057 1.706
4 0.723 0.931 0.062 1.716
5 0.704 0.926 0.163 1.793
6 0.709 0.930 0.151 1.790
7 0.726 0.939 0.059 1.724
8 0.706 0.915 0.148 1.769
9 0.725 0.941 0.060 1.726
10 0.706 0.917 0.148 1.771
11 0.628 0.956 0.485 2.070
12 0.725 0.926 0.057 1.708
13 0.723 0.930 0.062 1.715
14 0.725 0.925 0.057 1.707
15 0.724 0.922 0.060 1.705
16 0.709 0.929 0.151 1.790
17 0.705 0.924 0.162 1.791
18 0.725 0.920 0.056 1.701
19 0.706 0.917 0.148 1.772
20 0.726 0.918 0.055 1.699
21 0.706 0.915 0.148 1.769
22 0.724 0.925 0.057 1.706
23 0.723 0.925 0.061 1.709
24 0.724 0.925 0.057 1.706
25 0.723 0.930 0.062 1.715
26 0.705 0.920 0.165 1.790
27 0.709 0.928 0.152 1.789
28 0.725 0.942 0.060 1.728
29 0.706 0.915 0.148 1.769
30 0.725 0.939 0.059 1.723
31 0.706 0.917 0.148 1.771
32 0.725 0.926 0.057 1.708
33 0.723 0.930 0.062 1.715
34 0.725 0.926 0.057 1.708
35 0.723 0.924 0.060 1.708
36 0.709 0.933 0.152 1.795
37 0.704 0.921 0.167 1.791
38 0.724 0.923 0.056 1.703
39 0.706 0.918 0.148 1.772
40 0.724 0.922 0.056 1.702
41 0.706 0.916 0.148 1.770
42 0.628 0.956 0.487 2.071
43 1.236 2.975 0.005 4.216
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 4.192
48 1.245 2.941 0.010 4.196
49 1.247 2.931 0.009 4.187
50 1.247 2.932 0.009 4.188
51 1.245 2.941 0.010 4.195
52 1.247 2.935 0.009 4.191
53 1.247 2.932 0.009 4.188
54 1.247 2.931 0.009 4.187
55 1.247 2.933 0.009 4.189
56 1.235 2.977 0.005 4.218
57 1.247 2.931 0.009 4.187
58 1.247 2.932 0.009 4.188
59 0.137 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.137 0.006 0.000 0.143
63 0.149 0.006 0.000 0.155
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.146 0.006 0.000 0.152
67 0.136 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 0.136 0.006 0.000 0.142
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.145 0.004 0.000 0.149
74 0.960 2.266 0.008 3.233
75 1.472 3.754 0.005 5.231
76 1.474 3.751 0.006 5.231
77 1.474 3.751 0.006 5.230
78 1.471 3.756 0.005 5.233
79 1.503 3.556 0.004 5.063
80 1.505 3.546 0.003 5.055
--------------------------------------------------
tot 61.83 110.41 5.01 177.24
total amount of memory used by VASP MPI-rank0 810208. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9193. 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): 781.587
User time (sec): 779.803
System time (sec): 1.784
Elapsed time (sec): 781.660
Maximum memory used (kb): 1582924.
Average memory used (kb): N/A
Minor page faults: 175021
Major page faults: 0
Voluntary context switches: 8337