iterations/neb0_image01_iter69_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 23:37:44
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 0.848 0.307 0.063- 13 2.36 3 2.38 24 2.38 19 2.38
2 0.848 0.385 0.445- 4 2.36 12 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 23 2.36 3 2.36
5 0.853 0.541 0.435- 51 1.66 27 2.35 6 2.35 18 2.39
6 0.103 0.537 0.309- 44 1.69 5 2.35 26 2.36 9 2.36
7 0.850 0.458 0.065- 13 2.34 16 2.36 30 2.36 9 2.36
8 0.844 0.229 0.442- 53 1.69 10 2.36 31 2.36 12 2.39
9 0.099 0.458 0.193- 4 2.34 6 2.36 28 2.36 7 2.36
10 0.094 0.228 0.314- 46 1.69 8 2.36 29 2.36 3 2.38
11 0.344 0.657 0.521- 76 1.59 78 1.62 43 1.62 74 1.69
12 0.848 0.307 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 0.098 0.308 0.693- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.099 0.385 0.812- 14 2.36 13 2.36 33 2.36 20 2.37
16 0.850 0.537 0.949- 55 1.69 17 2.35 7 2.36 37 2.36
17 0.099 0.541 0.823- 48 1.66 16 2.35 36 2.36 20 2.39
18 0.850 0.464 0.563- 2 2.37 20 2.37 40 2.38 5 2.39
19 0.844 0.228 0.943- 57 1.69 41 2.36 21 2.36 1 2.38
20 0.099 0.464 0.693- 15 2.37 18 2.37 38 2.38 17 2.39
21 0.094 0.229 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.348 0.307 0.064- 33 2.36 24 2.38 3 2.38 39 2.38
23 0.348 0.385 0.444- 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 0.598 0.383 0.318- 30 2.34 2 2.36 24 2.36 23 2.36
26 0.355 0.539 0.433- 43 1.66 27 2.35 6 2.36 38 2.38
27 0.605 0.537 0.307- 52 1.68 26 2.35 5 2.35 30 2.36
28 0.349 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 0.600 0.458 0.192- 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 2.36 24 2.38
32 0.348 0.307 0.564- 23 2.36 14 2.37 34 2.37 29 2.39
33 0.348 0.383 0.939- 28 2.34 22 2.36 15 2.36 35 2.36
34 0.598 0.307 0.693- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.599 0.385 0.813- 34 2.36 13 2.36 33 2.36 40 2.37
36 0.348 0.536 0.950- 47 1.68 37 2.35 28 2.35 17 2.36
37 0.598 0.539 0.825- 56 1.65 36 2.35 16 2.36 40 2.38
38 0.349 0.463 0.564- 23 2.37 40 2.37 20 2.38 26 2.38
39 0.344 0.228 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.600 0.463 0.693- 35 2.37 38 2.37 18 2.38 37 2.38
41 0.594 0.229 0.815- 58 1.69 19 2.36 39 2.36 34 2.39
42 0.603 0.658 0.742- 77 1.60 75 1.61 56 1.62 74 1.69
43 0.362 0.593 0.518- 11 1.62 26 1.66
44 0.111 0.590 0.213- 59 1.01 6 1.69
45 0.334 0.178 0.542- 68 1.01 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.361 0.589 0.046- 62 1.01 36 1.68
48 0.111 0.596 0.743- 63 0.98 17 1.66
49 0.333 0.176 0.041- 71 1.00 39 1.69
50 0.084 0.178 0.715- 65 1.01 21 1.69
51 0.843 0.596 0.518- 66 0.98 5 1.66
52 0.614 0.589 0.211- 67 1.01 27 1.68
53 0.834 0.178 0.542- 60 1.01 8 1.69
54 0.584 0.176 0.216- 69 1.00 31 1.69
55 0.862 0.589 0.044- 70 1.01 16 1.69
56 0.592 0.594 0.743- 42 1.62 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 0.011 0.593 0.153- 44 1.01
60 0.933 0.174 0.602- 53 1.01
61 0.182 0.173 0.156- 46 1.00
62 0.261 0.593 0.106- 47 1.01
63 0.014 0.621 0.741- 48 0.98
64 0.933 0.173 0.101- 57 1.00
65 0.183 0.175 0.655- 50 1.01
66 0.939 0.621 0.517- 51 0.98
67 0.512 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 0.593 0.105- 55 1.01
71 0.432 0.173 0.101- 49 1.00
72 0.683 0.175 0.655- 58 1.01
73 0.457 0.725 0.641- 74 1.04
74 0.467 0.684 0.635- 73 1.04 11 1.69 42 1.69
75 0.806 0.672 0.721- 42 1.61
76 0.392 0.680 0.389- 11 1.59
77 0.562 0.681 0.876- 42 1.60
78 0.139 0.670 0.536- 11 1.62
79 0.426 0.794 0.664- 80 1.62
80 0.580 0.796 0.562- 79 1.62
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)
0.848015450 0.306764790 0.063431860
0.847952640 0.385097310 0.444769820
0.097799540 0.306771120 0.193350060
0.097787670 0.383024610 0.318161240
0.853466430 0.540640510 0.435095730
0.102893240 0.537040510 0.308625090
0.850059570 0.458158030 0.064758140
0.844454170 0.228897270 0.442003100
0.099025570 0.458144780 0.193074860
0.094466520 0.228237710 0.314263120
0.344305720 0.656987510 0.521124180
0.848012980 0.307380470 0.564273990
0.849249930 0.383183280 0.939033360
0.098153040 0.307510920 0.693160690
0.098983520 0.385363100 0.812140190
0.850250450 0.536913430 0.949088830
0.098917640 0.540643790 0.822892710
0.849627430 0.463848300 0.563154080
0.844418410 0.228162850 0.942651960
0.098634320 0.464066940 0.693340620
0.094441430 0.228925620 0.814913360
0.347767100 0.306647050 0.063542290
0.348336090 0.384862260 0.444250260
0.597908750 0.306693940 0.193169740
0.598496700 0.383006660 0.317676310
0.355149630 0.538813340 0.432848220
0.605474650 0.536885580 0.307261960
0.348767250 0.457810180 0.065895610
0.344585600 0.228845840 0.441935740
0.600308970 0.458004940 0.191950120
0.594524870 0.228173640 0.314107170
0.348082320 0.307286660 0.564172680
0.348470380 0.383050040 0.939325390
0.598019520 0.307392480 0.693225390
0.598840350 0.385103800 0.812802550
0.347973400 0.536484840 0.950389570
0.597519260 0.538605510 0.825008670
0.349027490 0.463228090 0.563863020
0.344278540 0.228094030 0.942774170
0.599544310 0.463405300 0.692843680
0.594324280 0.228878130 0.815040210
0.603003390 0.657681080 0.741657660
0.361892520 0.593087680 0.517908990
0.111110210 0.589553400 0.213129600
0.333732150 0.177707480 0.541561100
0.083503170 0.176594660 0.216003950
0.361029740 0.588620710 0.046335640
0.110686550 0.596440500 0.742846160
0.333470980 0.176456930 0.041034000
0.083701420 0.177896140 0.714939310
0.843017860 0.595658360 0.517709560
0.613691050 0.588974170 0.210944080
0.833618240 0.177780520 0.541704510
0.583608170 0.176485210 0.215968560
0.861847850 0.589441510 0.044255740
0.591712980 0.593683550 0.743156520
0.833652930 0.176548260 0.040993590
0.583647400 0.177872410 0.715020590
0.011477280 0.593179260 0.152772400
0.932922960 0.174495890 0.601846720
0.182476380 0.173117240 0.155810210
0.261361890 0.593257960 0.106234460
0.013668710 0.621381250 0.741051820
0.932569410 0.173169820 0.101279620
0.183036940 0.174539880 0.654854840
0.939491400 0.621051230 0.517381240
0.512457800 0.592997770 0.151947520
0.432976540 0.174406310 0.601732420
0.682540210 0.173057260 0.155731240
0.761767750 0.593368140 0.104500850
0.432447630 0.173049550 0.101251470
0.682997010 0.174582550 0.654913840
0.456636300 0.724550020 0.640734110
0.467168780 0.683613340 0.634677170
0.806183070 0.671993880 0.720669250
0.391930540 0.680249950 0.388613890
0.562021680 0.680711260 0.875687780
0.138567870 0.670083300 0.535673230
0.425995470 0.793603220 0.664285690
0.580105370 0.796457490 0.562042210
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)
0.84801545 0.30676479 0.06343186
0.84795264 0.38509731 0.44476982
0.09779954 0.30677112 0.19335006
0.09778767 0.38302461 0.31816124
0.85346643 0.54064051 0.43509573
0.10289324 0.53704051 0.30862509
0.85005957 0.45815803 0.06475814
0.84445417 0.22889727 0.44200310
0.09902557 0.45814478 0.19307486
0.09446652 0.22823771 0.31426312
0.34430572 0.65698751 0.52112418
0.84801298 0.30738047 0.56427399
0.84924993 0.38318328 0.93903336
0.09815304 0.30751092 0.69316069
0.09898352 0.38536310 0.81214019
0.85025045 0.53691343 0.94908883
0.09891764 0.54064379 0.82289271
0.84962743 0.46384830 0.56315408
0.84441841 0.22816285 0.94265196
0.09863432 0.46406694 0.69334062
0.09444143 0.22892562 0.81491336
0.34776710 0.30664705 0.06354229
0.34833609 0.38486226 0.44425026
0.59790875 0.30669394 0.19316974
0.59849670 0.38300666 0.31767631
0.35514963 0.53881334 0.43284822
0.60547465 0.53688558 0.30726196
0.34876725 0.45781018 0.06589561
0.34458560 0.22884584 0.44193574
0.60030897 0.45800494 0.19195012
0.59452487 0.22817364 0.31410717
0.34808232 0.30728666 0.56417268
0.34847038 0.38305004 0.93932539
0.59801952 0.30739248 0.69322539
0.59884035 0.38510380 0.81280255
0.34797340 0.53648484 0.95038957
0.59751926 0.53860551 0.82500867
0.34902749 0.46322809 0.56386302
0.34427854 0.22809403 0.94277417
0.59954431 0.46340530 0.69284368
0.59432428 0.22887813 0.81504021
0.60300339 0.65768108 0.74165766
0.36189252 0.59308768 0.51790899
0.11111021 0.58955340 0.21312960
0.33373215 0.17770748 0.54156110
0.08350317 0.17659466 0.21600395
0.36102974 0.58862071 0.04633564
0.11068655 0.59644050 0.74284616
0.33347098 0.17645693 0.04103400
0.08370142 0.17789614 0.71493931
0.84301786 0.59565836 0.51770956
0.61369105 0.58897417 0.21094408
0.83361824 0.17778052 0.54170451
0.58360817 0.17648521 0.21596856
0.86184785 0.58944151 0.04425574
0.59171298 0.59368355 0.74315652
0.83365293 0.17654826 0.04099359
0.58364740 0.17787241 0.71502059
0.01147728 0.59317926 0.15277240
0.93292296 0.17449589 0.60184672
0.18247638 0.17311724 0.15581021
0.26136189 0.59325796 0.10623446
0.01366871 0.62138125 0.74105182
0.93256941 0.17316982 0.10127962
0.18303694 0.17453988 0.65485484
0.93949140 0.62105123 0.51738124
0.51245780 0.59299777 0.15194752
0.43297654 0.17440631 0.60173242
0.68254021 0.17305726 0.15573124
0.76176775 0.59336814 0.10450085
0.43244763 0.17304955 0.10125147
0.68299701 0.17458255 0.65491384
0.45663630 0.72455002 0.64073411
0.46716878 0.68361334 0.63467717
0.80618307 0.67199388 0.72066925
0.39193054 0.68024995 0.38861389
0.56202168 0.68071126 0.87568778
0.13856787 0.67008330 0.53567323
0.42599547 0.79360322 0.66428569
0.58010537 0.79645749 0.56204221
position of ions in cartesian coordinates (Angst):
6.49842719 7.76918642 0.68742756
6.49794588 9.75305149 4.82008618
0.74944765 7.76934674 2.09538487
0.74935669 9.70055788 3.44799608
6.54019860 13.69236968 4.71524555
0.78848119 13.60119536 3.34465034
6.51409149 11.60340190 0.70180080
6.47113675 5.79709804 4.79010252
0.75884285 11.60306633 2.09240246
0.72390639 5.78039389 3.40575114
2.63844916 16.63899708 5.64755823
6.49840827 7.78477926 6.11518394
6.50788714 9.70457639 10.17654867
0.75215656 7.78808306 7.51196262
0.75852061 9.75978294 8.80137440
6.51555422 13.59797691 10.28552241
0.75801577 13.69245275 8.91790225
6.51077996 11.74751482 6.10304719
6.47086272 5.77849797 10.21576438
0.75584466 11.75305214 7.51391257
0.72371412 5.79781604 8.83142796
2.66497406 7.76620452 0.68862432
2.66933429 9.74709857 4.81445557
4.58183454 7.76739206 2.09343070
4.58634006 9.70010327 3.44274077
2.72154713 13.64609441 4.69088870
4.63981279 13.59727158 3.32987775
2.67263831 11.59459218 0.71412786
2.64059391 5.79579551 4.78937252
4.60022767 11.59952471 2.08021336
4.55590353 5.77877124 3.40406107
2.66738963 7.78240341 6.11408602
2.67036337 9.70120192 10.17971348
4.58268338 7.78508343 7.51266379
4.58897349 9.75321586 8.80855256
2.66655496 13.58712235 10.29961887
4.57884984 13.64083087 8.94083346
2.67463256 11.73180725 6.11073015
2.63824088 5.77675502 10.21708880
4.59436800 11.73629531 7.50852710
4.55436639 5.79661330 8.83280267
4.62087528 16.65656257 8.03753689
2.77321857 15.02065720 5.61271438
0.85144865 14.93114732 2.30974089
2.55742284 4.50065518 5.86903845
0.63989314 4.47247168 2.34089097
2.76660700 14.90752583 0.50215138
0.84820210 15.10557139 8.05041698
2.55542147 4.46898350 0.44469613
0.64141235 4.50543322 7.74798319
6.46013016 15.08576276 5.61055311
4.70277589 14.91647762 2.28605584
6.38809993 4.50250501 5.87059262
4.47224777 4.46969973 2.34050744
6.60442626 14.92831357 0.47961096
4.53435574 15.03574832 8.05378043
6.38836577 4.47129654 0.44425819
4.47254839 4.50483223 7.74886404
0.08795154 15.02297657 1.65563422
7.14908193 4.41931781 6.52236938
1.39833475 4.38440184 1.68855576
2.00284230 15.02496975 1.15129046
0.10474469 15.73722581 8.03097125
7.14637265 4.38573350 1.09759357
1.40263037 4.42043191 7.09683216
7.19941655 15.72886766 5.60699502
3.92701537 15.01838012 1.64669478
3.31794252 4.41704909 6.52113069
5.23037388 4.38288278 1.68769994
5.83750245 15.02776019 1.13250288
3.31388943 4.38268751 1.09728851
5.23387439 4.42151258 7.09747156
3.49924963 18.35009872 6.94380214
3.57996108 17.31332817 6.87816151
6.17786148 17.01905140 7.81008004
3.00340292 17.22814628 4.21150977
4.30682834 17.23982951 9.49005615
1.06185944 16.97066367 5.80523007
3.26444589 20.09895387 7.19903674
4.44540546 20.17124168 6.09099756
--------------------------------------------------------------------------------------------------------
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 810231. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9216. 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 2358
Maximum index for augmentation-charges 4215 (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) : 0.2088364E+04 (-0.1160641E+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 = 21737.23430034
-Hartree energ DENC = -35920.87389387
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.70050021
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00361676
eigenvalues EBANDS = -537.78755693
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2088.36431938 eV
energy without entropy = 2088.36070263 energy(sigma->0) = 2088.36311380
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.2229622E+04 (-0.2142178E+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 = 21737.23430034
-Hartree energ DENC = -35920.87389387
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.70050021
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00662405
eigenvalues EBANDS = -2767.41273663
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.25785302 eV
energy without entropy = -141.26447708 energy(sigma->0) = -141.26006104
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.3204861E+03 (-0.3168829E+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 = 21737.23430034
-Hartree energ DENC = -35920.87389387
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.70050021
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.00283269
eigenvalues EBANDS = -3087.88938011
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -461.74395324 eV
energy without entropy = -461.74112055 energy(sigma->0) = -461.74300901
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.1351510E+02 (-0.1329650E+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 = 21737.23430034
-Hartree energ DENC = -35920.87389387
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.70050021
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.00339459
eigenvalues EBANDS = -3101.40391868
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.25905371 eV
energy without entropy = -475.25565912 energy(sigma->0) = -475.25792218
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) :-0.5446719E+00 (-0.5441682E+00)
number of electron 325.9999785 magnetization
augmentation part 12.3796721 magnetization
Broyden mixing:
rms(total) = 0.43531E+01 rms(broyden)= 0.43500E+01
rms(prec ) = 0.45629E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21737.23430034
-Hartree energ DENC = -35920.87389387
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.70050021
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.00342134
eigenvalues EBANDS = -3101.94856382
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.80372560 eV
energy without entropy = -475.80030426 energy(sigma->0) = -475.80258515
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) : 0.1674194E+02 (-0.2427981E+02)
number of electron 325.9999807 magnetization
augmentation part 7.8874380 magnetization
Broyden mixing:
rms(total) = 0.41183E+01 rms(broyden)= 0.41163E+01
rms(prec ) = 0.45122E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5393
0.5393
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21737.23430034
-Hartree energ DENC = -36304.52780944
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.19542156
PAW double counting = 19960.20335141 -19291.90684135
entropy T*S EENTRO = 0.05058305
eigenvalues EBANDS = -2722.19266553
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -459.06178576 eV
energy without entropy = -459.11236881 energy(sigma->0) = -459.07864678
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1756
total energy-change (2. order) : 0.9242728E+01 (-0.4261596E+01)
number of electron 325.9999828 magnetization
augmentation part 9.3991501 magnetization
Broyden mixing:
rms(total) = 0.19784E+01 rms(broyden)= 0.19760E+01
rms(prec ) = 0.20751E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7729
1.1535 0.3923
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21737.23430034
-Hartree energ DENC = -36346.28907994
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.55816530
PAW double counting = 23603.18468938 -22932.81514347
entropy T*S EENTRO = -0.02943541
eigenvalues EBANDS = -2671.54442771
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -449.81905730 eV
energy without entropy = -449.78962189 energy(sigma->0) = -449.80924550
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) : 0.4415695E+01 (-0.8562016E+00)
number of electron 325.9999828 magnetization
augmentation part 9.5000330 magnetization
Broyden mixing:
rms(total) = 0.11186E+01 rms(broyden)= 0.11184E+01
rms(prec ) = 0.12141E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1194
0.4283 0.9358 1.9940
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21737.23430034
-Hartree energ DENC = -36388.92674191
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.08371893
PAW double counting = 29043.66492001 -28374.02614139
entropy T*S EENTRO = -0.01892099
eigenvalues EBANDS = -2628.29637114
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.40336195 eV
energy without entropy = -445.38444095 energy(sigma->0) = -445.39705495
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2088
total energy-change (2. order) :-0.1058462E+01 (-0.2288045E+01)
number of electron 325.9999834 magnetization
augmentation part 8.8976857 magnetization
Broyden mixing:
rms(total) = 0.98088E+00 rms(broyden)= 0.97312E+00
rms(prec ) = 0.10198E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9145
1.9952 0.9636 0.4018 0.2975
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21737.23430034
-Hartree energ DENC = -36425.12143211
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.47203516
PAW double counting = 34696.08717878 -34027.51466215
entropy T*S EENTRO = 0.02805557
eigenvalues EBANDS = -2598.52917363
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.46182383 eV
energy without entropy = -446.48987940 energy(sigma->0) = -446.47117569
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) : 0.5157578E+00 (-0.1417015E+00)
number of electron 325.9999834 magnetization
augmentation part 8.8737042 magnetization
Broyden mixing:
rms(total) = 0.87095E+00 rms(broyden)= 0.87069E+00
rms(prec ) = 0.91503E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9787
1.7516 0.9724 0.4382 0.8657 0.8657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21737.23430034
-Hartree energ DENC = -36425.52015964
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.60288162
PAW double counting = 34820.59995238 -34151.83644727
entropy T*S EENTRO = 0.02909815
eigenvalues EBANDS = -2597.93756578
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.94606600 eV
energy without entropy = -445.97516415 energy(sigma->0) = -445.95576538
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) : 0.1069625E+01 (-0.1278852E+00)
number of electron 325.9999833 magnetization
augmentation part 8.9705656 magnetization
Broyden mixing:
rms(total) = 0.55531E+00 rms(broyden)= 0.55508E+00
rms(prec ) = 0.59320E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1265
1.8324 1.8324 1.1911 0.8722 0.4454 0.5855
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21737.23430034
-Hartree energ DENC = -36419.57989714
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.82309981
PAW double counting = 33983.04059134 -33313.55416768
entropy T*S EENTRO = 0.00329436
eigenvalues EBANDS = -2602.72553599
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.87644076 eV
energy without entropy = -444.87973512 energy(sigma->0) = -444.87753888
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) :-0.9750309E-01 (-0.6995213E+00)
number of electron 325.9999823 magnetization
augmentation part 9.7505624 magnetization
Broyden mixing:
rms(total) = 0.13933E+01 rms(broyden)= 0.13825E+01
rms(prec ) = 0.15224E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9969
2.3540 1.0993 1.0993 0.8312 0.8312 0.4266 0.3367
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21737.23430034
-Hartree energ DENC = -36430.13315641
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.92196863
PAW double counting = 33929.34618223 -33259.41252995
entropy T*S EENTRO = 0.01606322
eigenvalues EBANDS = -2592.82864611
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.97394385 eV
energy without entropy = -444.99000707 energy(sigma->0) = -444.97929825
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) : 0.5023766E+00 (-0.6044177E+00)
number of electron 325.9999835 magnetization
augmentation part 9.0097052 magnetization
Broyden mixing:
rms(total) = 0.37225E+00 rms(broyden)= 0.34406E+00
rms(prec ) = 0.38411E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9325
2.3757 1.1585 1.1585 0.7247 0.7247 0.6281 0.4438 0.2461
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21737.23430034
-Hartree energ DENC = -36430.41850808
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.01473649
PAW double counting = 34709.92566265 -34040.30212264
entropy T*S EENTRO = 0.00698988
eigenvalues EBANDS = -2592.81450013
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.47156728 eV
energy without entropy = -444.47855717 energy(sigma->0) = -444.47389724
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.3485609E-01 (-0.1262072E-01)
number of electron 325.9999835 magnetization
augmentation part 8.9958982 magnetization
Broyden mixing:
rms(total) = 0.32296E+00 rms(broyden)= 0.32175E+00
rms(prec ) = 0.36211E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9457
2.3383 1.1710 1.1710 0.8426 0.8426 0.7053 0.7053 0.4235 0.3114
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21737.23430034
-Hartree energ DENC = -36433.37670040
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.93807182
PAW double counting = 34718.40598108 -34048.77324338
entropy T*S EENTRO = 0.01784998
eigenvalues EBANDS = -2589.83455701
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.50642337 eV
energy without entropy = -444.52427335 energy(sigma->0) = -444.51237336
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) : 0.1011601E+00 (-0.1546915E-02)
number of electron 325.9999834 magnetization
augmentation part 9.0810535 magnetization
Broyden mixing:
rms(total) = 0.14745E+00 rms(broyden)= 0.14689E+00
rms(prec ) = 0.16648E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0235
2.3720 1.5077 1.5077 0.9887 0.9887 0.7790 0.7790 0.4292 0.5813 0.3016
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21737.23430034
-Hartree energ DENC = -36437.37954929
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.97060604
PAW double counting = 34734.32121211 -34064.67198100
entropy T*S EENTRO = -0.02547950
eigenvalues EBANDS = -2585.73624619
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.40526330 eV
energy without entropy = -444.37978380 energy(sigma->0) = -444.39677013
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) : 0.3104031E-03 (-0.1043478E-02)
number of electron 325.9999833 magnetization
augmentation part 9.1166844 magnetization
Broyden mixing:
rms(total) = 0.80650E-01 rms(broyden)= 0.79976E-01
rms(prec ) = 0.90265E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0978
2.5840 1.8093 1.8093 1.1150 0.8468 0.8468 0.8715 0.7315 0.7315 0.4287
0.3021
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21737.23430034
-Hartree energ DENC = -36441.79778744
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.06780939
PAW double counting = 34801.83504662 -34132.20627432
entropy T*S EENTRO = -0.02824499
eigenvalues EBANDS = -2581.39167670
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.40495290 eV
energy without entropy = -444.37670790 energy(sigma->0) = -444.39553790
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) :-0.1065043E-01 (-0.1053130E-01)
number of electron 325.9999832 magnetization
augmentation part 9.1661900 magnetization
Broyden mixing:
rms(total) = 0.57182E-01 rms(broyden)= 0.54959E-01
rms(prec ) = 0.60273E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1092
2.4117 2.1956 1.5721 1.5721 0.8933 0.8933 0.8804 0.8804 0.6403 0.6403
0.4285 0.3024
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21737.23430034
-Hartree energ DENC = -36448.88926757
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.23718192
PAW double counting = 34900.83403111 -34231.23401761
entropy T*S EENTRO = -0.01904294
eigenvalues EBANDS = -2574.46066278
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41560333 eV
energy without entropy = -444.39656039 energy(sigma->0) = -444.40925568
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.5877912E-02 (-0.4092830E-03)
number of electron 325.9999833 magnetization
augmentation part 9.1558745 magnetization
Broyden mixing:
rms(total) = 0.27914E-01 rms(broyden)= 0.27908E-01
rms(prec ) = 0.30619E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0729
2.5964 1.9192 1.5215 1.5215 1.0117 1.0117 0.8455 0.8455 0.6442 0.6442
0.6551 0.4286 0.3023
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21737.23430034
-Hartree energ DENC = -36449.75932425
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.24466938
PAW double counting = 34900.02990925 -34230.43624438
entropy T*S EENTRO = -0.01927535
eigenvalues EBANDS = -2573.59739044
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42148124 eV
energy without entropy = -444.40220589 energy(sigma->0) = -444.41505613
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.3547268E-03 (-0.1449562E-03)
number of electron 325.9999833 magnetization
augmentation part 9.1513507 magnetization
Broyden mixing:
rms(total) = 0.16579E-01 rms(broyden)= 0.16566E-01
rms(prec ) = 0.18631E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1149
2.5286 1.7171 1.7171 1.7446 1.0142 1.0142 1.1155 1.1155 0.8107 0.8107
0.6446 0.6446 0.4286 0.3023
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21737.23430034
-Hartree energ DENC = -36450.76391901
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.27592463
PAW double counting = 34917.33423483 -34247.75154313
entropy T*S EENTRO = -0.01977449
eigenvalues EBANDS = -2572.61293334
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42183597 eV
energy without entropy = -444.40206148 energy(sigma->0) = -444.41524447
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) :-0.9029557E-03 (-0.4803566E-04)
number of electron 325.9999833 magnetization
augmentation part 9.1462777 magnetization
Broyden mixing:
rms(total) = 0.52407E-02 rms(broyden)= 0.50869E-02
rms(prec ) = 0.61843E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1517
2.5326 1.9203 1.9203 1.7072 1.3983 1.3983 0.9282 0.9282 0.9843 0.7781
0.7781 0.6353 0.6353 0.4286 0.3023
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21737.23430034
-Hartree energ DENC = -36451.73301532
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.29540779
PAW double counting = 34919.55149248 -34249.96972375
entropy T*S EENTRO = -0.02050853
eigenvalues EBANDS = -2571.66256615
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42273893 eV
energy without entropy = -444.40223040 energy(sigma->0) = -444.41590275
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.1061838E-02 (-0.2662800E-04)
number of electron 325.9999833 magnetization
augmentation part 9.1455979 magnetization
Broyden mixing:
rms(total) = 0.53793E-02 rms(broyden)= 0.53682E-02
rms(prec ) = 0.61075E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2050
3.1756 2.5665 1.8585 1.8585 1.1340 1.1340 0.9096 0.9096 1.0401 1.0401
0.8152 0.8152 0.6461 0.6461 0.4286 0.3023
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21737.23430034
-Hartree energ DENC = -36452.45343328
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.30480988
PAW double counting = 34914.53850099 -34244.95499421
entropy T*S EENTRO = -0.02062047
eigenvalues EBANDS = -2570.95423822
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42380076 eV
energy without entropy = -444.40318029 energy(sigma->0) = -444.41692727
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) :-0.1056813E-02 (-0.2347758E-04)
number of electron 325.9999833 magnetization
augmentation part 9.1505256 magnetization
Broyden mixing:
rms(total) = 0.14312E-01 rms(broyden)= 0.14274E-01
rms(prec ) = 0.15912E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1796
2.9366 2.3529 1.8365 1.8365 1.5335 1.0218 1.0218 1.0733 1.0733 0.8142
0.8142 0.8622 0.8622 0.6415 0.6415 0.4286 0.3023
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21737.23430034
-Hartree energ DENC = -36453.40583889
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.30871197
PAW double counting = 34908.61515404 -34239.03225017
entropy T*S EENTRO = -0.01981372
eigenvalues EBANDS = -2570.00699536
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42485758 eV
energy without entropy = -444.40504386 energy(sigma->0) = -444.41825300
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) : 0.4414906E-04 (-0.1613381E-04)
number of electron 325.9999833 magnetization
augmentation part 9.1462190 magnetization
Broyden mixing:
rms(total) = 0.37557E-02 rms(broyden)= 0.36137E-02
rms(prec ) = 0.40177E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1733
3.0292 2.3808 1.9233 1.9233 1.3456 1.3456 0.9501 0.9501 1.0677 0.9011
0.9011 0.7793 0.7793 0.8225 0.6447 0.6447 0.4286 0.3023
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21737.23430034
-Hartree energ DENC = -36453.50129019
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.31181614
PAW double counting = 34910.01313539 -34240.43266715
entropy T*S EENTRO = -0.02073269
eigenvalues EBANDS = -2569.91124948
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42481343 eV
energy without entropy = -444.40408074 energy(sigma->0) = -444.41790253
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1672
total energy-change (2. order) :-0.3859477E-03 (-0.4221085E-05)
number of electron 325.9999833 magnetization
augmentation part 9.1456423 magnetization
Broyden mixing:
rms(total) = 0.31565E-02 rms(broyden)= 0.31499E-02
rms(prec ) = 0.34972E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2137
3.0297 2.2211 2.2211 1.6602 1.6602 1.7254 1.0100 1.0100 0.9641 0.9641
1.0704 1.0704 0.7928 0.7928 0.8505 0.6429 0.6429 0.3023 0.4286
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21737.23430034
-Hartree energ DENC = -36453.78581300
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.31573848
PAW double counting = 34912.12255207 -34242.54297103
entropy T*S EENTRO = -0.02075756
eigenvalues EBANDS = -2569.63012288
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42519937 eV
energy without entropy = -444.40444182 energy(sigma->0) = -444.41828019
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.4084798E-03 (-0.1097848E-04)
number of electron 325.9999833 magnetization
augmentation part 9.1431423 magnetization
Broyden mixing:
rms(total) = 0.24705E-02 rms(broyden)= 0.24250E-02
rms(prec ) = 0.26798E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2594
3.3696 2.5855 2.2870 2.2870 1.5585 1.5585 1.0016 1.0016 1.2655 0.9505
0.9505 1.0246 1.0246 0.3023 0.4286 0.7889 0.7889 0.6429 0.6429 0.7277
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21737.23430034
-Hartree energ DENC = -36454.26498467
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.32212956
PAW double counting = 34916.66453287 -34247.08594890
entropy T*S EENTRO = -0.02112467
eigenvalues EBANDS = -2569.15638659
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42560785 eV
energy without entropy = -444.40448318 energy(sigma->0) = -444.41856630
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1552
total energy-change (2. order) :-0.1843102E-03 (-0.2946774E-05)
number of electron 325.9999833 magnetization
augmentation part 9.1450476 magnetization
Broyden mixing:
rms(total) = 0.18262E-02 rms(broyden)= 0.18031E-02
rms(prec ) = 0.20538E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3586
5.3829 2.8112 2.4448 1.9742 1.9742 1.3680 1.3680 1.0150 1.0150 0.9749
0.9749 0.3023 0.4286 0.9670 0.9670 0.9777 0.7945 0.7945 0.6416 0.6416
0.7137
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21737.23430034
-Hartree energ DENC = -36454.46620899
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.31850372
PAW double counting = 34913.31952636 -34243.73947922
entropy T*S EENTRO = -0.02083514
eigenvalues EBANDS = -2568.95347344
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42579216 eV
energy without entropy = -444.40495702 energy(sigma->0) = -444.41884712
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1416
total energy-change (2. order) :-0.1002627E-03 (-0.2485468E-05)
number of electron 325.9999833 magnetization
augmentation part 9.1437836 magnetization
Broyden mixing:
rms(total) = 0.17208E-02 rms(broyden)= 0.16970E-02
rms(prec ) = 0.18482E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3509
5.8274 2.7620 2.3295 1.9880 1.9880 1.3837 1.3837 1.0140 1.0140 0.9760
0.9760 1.1617 0.3023 0.4286 0.9552 0.9552 0.7953 0.7953 0.6416 0.6416
0.7002 0.7002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21737.23430034
-Hartree energ DENC = -36454.71433878
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.32183649
PAW double counting = 34914.14300038 -34244.56364532
entropy T*S EENTRO = -0.02109759
eigenvalues EBANDS = -2568.70782214
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42589243 eV
energy without entropy = -444.40479483 energy(sigma->0) = -444.41885990
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1072
total energy-change (2. order) :-0.1883453E-04 (-0.4718269E-06)
number of electron 325.9999833 magnetization
augmentation part 9.1444716 magnetization
Broyden mixing:
rms(total) = 0.44802E-03 rms(broyden)= 0.43296E-03
rms(prec ) = 0.47809E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3869
6.2124 2.5909 2.4139 2.4139 1.5906 1.5906 1.3825 1.3825 1.0052 1.0052
1.1937 1.1937 0.9597 0.9597 0.3023 0.4286 0.7941 0.7941 0.8637 0.8637
0.6414 0.6414 0.6754
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21737.23430034
-Hartree energ DENC = -36454.74778730
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.32097190
PAW double counting = 34912.99105829 -34243.41105422
entropy T*S EENTRO = -0.02096013
eigenvalues EBANDS = -2568.67431434
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42591126 eV
energy without entropy = -444.40495113 energy(sigma->0) = -444.41892455
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1048
total energy-change (2. order) :-0.2639807E-04 (-0.4184798E-06)
number of electron 325.9999833 magnetization
augmentation part 9.1451738 magnetization
Broyden mixing:
rms(total) = 0.14745E-02 rms(broyden)= 0.14677E-02
rms(prec ) = 0.16369E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4049
6.5989 2.8304 2.4808 2.4808 1.6698 1.6698 1.2978 1.2978 1.0142 1.0142
1.2986 0.9751 0.9751 1.1351 0.3023 0.4286 0.7920 0.7920 0.9246 0.9246
0.6408 0.6408 0.7669 0.7669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21737.23430034
-Hartree energ DENC = -36454.75927009
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.31939059
PAW double counting = 34911.19814922 -34241.61693837
entropy T*S EENTRO = -0.02085775
eigenvalues EBANDS = -2568.66258581
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42593766 eV
energy without entropy = -444.40507991 energy(sigma->0) = -444.41898508
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1000
total energy-change (2. order) :-0.1222484E-04 (-0.1704464E-06)
number of electron 325.9999833 magnetization
augmentation part 9.1449012 magnetization
Broyden mixing:
rms(total) = 0.77260E-03 rms(broyden)= 0.77102E-03
rms(prec ) = 0.85596E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4313
7.0055 2.8928 2.8928 2.3143 1.8153 1.8153 1.3345 1.3345 1.0062 1.0062
1.2177 1.2177 0.9732 0.9732 1.0946 0.3023 0.4286 0.7942 0.7942 0.8775
0.8775 0.6413 0.6413 0.8410 0.6908
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21737.23430034
-Hartree energ DENC = -36454.77060907
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.31925292
PAW double counting = 34910.87476009 -34241.29333657
entropy T*S EENTRO = -0.02092072
eigenvalues EBANDS = -2568.65127109
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42594988 eV
energy without entropy = -444.40502917 energy(sigma->0) = -444.41897631
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 944
total energy-change (2. order) :-0.8114876E-05 (-0.8769548E-07)
number of electron 325.9999833 magnetization
augmentation part 9.1449012 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21737.23430034
-Hartree energ DENC = -36454.78548824
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.31957271
PAW double counting = 34911.18350558 -34241.60219067
entropy T*S EENTRO = -0.02093377
eigenvalues EBANDS = -2568.63659815
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42595800 eV
energy without entropy = -444.40502423 energy(sigma->0) = -444.41898008
--------------------------------------------------------------------------------------------------------
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 -89.5731 2 -89.6224 3 -89.5728 4 -89.5877 5 -89.7104
6 -89.7350 7 -89.4497 8 -89.9192 9 -89.4546 10 -89.9112
11 -90.5558 12 -89.5496 13 -89.5895 14 -89.5513 15 -89.6256
16 -89.7142 17 -89.7174 18 -89.5607 19 -89.9113 20 -89.5652
21 -89.9200 22 -89.5706 23 -89.6296 24 -89.5713 25 -89.5862
26 -89.8634 27 -89.6883 28 -89.4306 29 -89.9196 30 -89.4349
31 -89.9108 32 -89.5523 33 -89.5870 34 -89.5527 35 -89.6324
36 -89.6756 37 -89.8518 38 -89.5896 39 -89.9104 40 -89.5914
41 -89.9188 42 -90.5366 43 -76.5678 44 -76.5856 45 -76.7119
46 -76.7172 47 -76.5149 48 -76.3115 49 -76.7168 50 -76.7140
51 -76.2943 52 -76.5280 53 -76.7115 54 -76.7159 55 -76.5540
56 -76.5563 57 -76.7164 58 -76.7112 59 -39.8058 60 -40.0212
61 -40.0521 62 -39.7457 63 -40.2430 64 -40.0503 65 -40.0234
66 -40.1666 67 -39.7163 68 -40.0236 69 -40.0518 70 -39.7185
71 -40.0522 72 -40.0201 73 -38.6477 74 -68.4586 75 -80.9126
76 -80.6092 77 -80.6230 78 -80.9871 79 -80.0327 80 -79.7809
E-fermi : -0.5282 XC(G=0): -5.5678 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2718 2.00000
2 -25.2234 2.00000
3 -24.6562 2.00000
4 -24.6414 2.00000
5 -24.2365 2.00000
6 -21.4530 2.00000
7 -21.4095 2.00000
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9 -20.9427 2.00000
10 -20.9210 2.00000
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14 -20.7803 2.00000
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17 -20.6126 2.00000
18 -20.5933 2.00000
19 -20.5408 2.00000
20 -20.4810 2.00000
21 -20.4198 2.00000
22 -20.2093 2.00000
23 -16.4873 2.00000
24 -12.1030 2.00000
25 -11.4341 2.00000
26 -11.1144 2.00000
27 -11.0270 2.00000
28 -10.7315 2.00000
29 -10.7142 2.00000
30 -10.4771 2.00000
31 -10.4142 2.00000
32 -10.2151 2.00000
33 -10.1861 2.00000
34 -10.0785 2.00000
35 -10.0623 2.00000
36 -9.9729 2.00000
37 -9.9704 2.00000
38 -9.8294 2.00000
39 -9.7982 2.00000
40 -9.7810 2.00000
41 -9.5048 2.00000
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45 -9.2301 2.00000
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48 -8.8979 2.00000
49 -8.8255 2.00000
50 -8.6800 2.00000
51 -8.6154 2.00000
52 -8.4845 2.00000
53 -8.4312 2.00000
54 -8.2360 2.00000
55 -8.1409 2.00000
56 -8.0387 2.00000
57 -7.9153 2.00000
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60 -7.5476 2.00000
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62 -7.4337 2.00000
63 -7.3669 2.00000
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65 -7.1295 2.00000
66 -7.0557 2.00000
67 -6.9855 2.00000
68 -6.8952 2.00000
69 -6.8707 2.00000
70 -6.7816 2.00000
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72 -6.6595 2.00000
73 -6.6340 2.00000
74 -6.5803 2.00000
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78 -6.3351 2.00000
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81 -6.0305 2.00000
82 -5.9311 2.00000
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84 -5.7784 2.00000
85 -5.6124 2.00000
86 -5.5785 2.00000
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88 -5.4877 2.00000
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91 -5.3119 2.00000
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93 -5.2033 2.00000
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95 -5.0629 2.00000
96 -4.9277 2.00000
97 -4.9097 2.00000
98 -4.8313 2.00000
99 -4.7631 2.00000
100 -4.7402 2.00000
101 -4.7391 2.00000
102 -4.7325 2.00000
103 -4.5777 2.00000
104 -4.5544 2.00000
105 -4.5009 2.00000
106 -4.4488 2.00000
107 -4.4349 2.00000
108 -4.4114 2.00000
109 -4.4045 2.00000
110 -4.3714 2.00000
111 -4.3531 2.00000
112 -4.3250 2.00000
113 -4.3019 2.00000
114 -4.2671 2.00000
115 -4.2289 2.00000
116 -4.1811 2.00000
117 -4.1529 2.00000
118 -4.1430 2.00000
119 -4.0837 2.00000
120 -3.9652 2.00000
121 -3.9283 2.00000
122 -3.9074 2.00000
123 -3.8386 2.00000
124 -3.8358 2.00000
125 -3.7532 2.00000
126 -3.5290 2.00000
127 -3.4809 2.00000
128 -3.4619 2.00000
129 -3.4532 2.00000
130 -3.3674 2.00000
131 -3.3028 2.00000
132 -3.2706 2.00000
133 -3.2235 2.00000
134 -3.2034 2.00000
135 -3.1886 2.00000
136 -2.9382 2.00000
137 -2.8980 2.00000
138 -2.5366 2.00000
139 -2.4150 2.00000
140 -2.3860 2.00000
141 -2.3273 2.00000
142 -2.3019 2.00000
143 -2.2076 2.00000
144 -2.1912 2.00000
145 -2.0807 2.00000
146 -2.0721 2.00000
147 -2.0567 2.00000
148 -2.0343 2.00000
149 -1.9907 2.00000
150 -1.9838 2.00000
151 -1.9590 2.00000
152 -1.9045 2.00000
153 -1.8512 2.00000
154 -1.8289 2.00000
155 -1.7031 2.00000
156 -1.6849 2.00000
157 -1.5395 2.00000
158 -1.5276 2.00000
159 -1.4048 2.00000
160 -1.1892 2.00003
161 -0.9980 2.00443
162 -0.7315 2.05350
163 -0.4529 0.40996
164 -0.4165 0.19870
165 0.5613 -0.00000
166 0.8892 -0.00000
167 0.8943 -0.00000
168 0.9558 -0.00000
169 0.9614 -0.00000
170 0.9662 -0.00000
171 1.1345 -0.00000
172 1.1658 -0.00000
173 1.1925 -0.00000
174 1.2532 -0.00000
175 1.3001 -0.00000
176 1.4672 -0.00000
177 1.4821 -0.00000
178 1.6297 -0.00000
179 1.7805 -0.00000
180 1.8186 -0.00000
181 1.9498 -0.00000
182 1.9533 -0.00000
183 2.3236 -0.00000
184 2.3305 -0.00000
185 2.4034 -0.00000
186 2.4809 -0.00000
187 2.4849 -0.00000
188 2.5223 -0.00000
189 2.6506 -0.00000
190 2.6997 -0.00000
191 2.7093 -0.00000
192 2.7371 -0.00000
193 2.7727 -0.00000
194 2.7817 -0.00000
195 2.7937 -0.00000
196 3.0663 -0.00000
197 3.0747 -0.00000
198 3.1502 -0.00000
199 3.2365 -0.00000
200 3.4173 -0.00000
201 3.4300 -0.00000
202 3.4353 -0.00000
203 3.4585 -0.00000
204 3.4617 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2690 2.00000
2 -25.2249 2.00000
3 -24.6557 2.00000
4 -24.6409 2.00000
5 -24.2357 2.00000
6 -21.2953 2.00000
7 -21.2942 2.00000
8 -21.2622 2.00000
9 -21.2610 2.00000
10 -21.1870 2.00000
11 -21.1634 2.00000
12 -20.9422 2.00000
13 -20.7026 2.00000
14 -20.6361 2.00000
15 -20.6013 2.00000
16 -20.6002 2.00000
17 -20.5832 2.00000
18 -20.5611 2.00000
19 -20.5598 2.00000
20 -20.5388 2.00000
21 -20.3845 2.00000
22 -20.3475 2.00000
23 -16.4869 2.00000
24 -11.5785 2.00000
25 -11.5676 2.00000
26 -10.9858 2.00000
27 -10.9371 2.00000
28 -10.7776 2.00000
29 -10.6823 2.00000
30 -10.5765 2.00000
31 -10.5604 2.00000
32 -10.5348 2.00000
33 -10.3976 2.00000
34 -10.3325 2.00000
35 -10.2566 2.00000
36 -10.1222 2.00000
37 -10.0554 2.00000
38 -10.0236 2.00000
39 -9.9865 2.00000
40 -9.5950 2.00000
41 -9.5639 2.00000
42 -9.4236 2.00000
43 -9.3664 2.00000
44 -9.2947 2.00000
45 -9.2340 2.00000
46 -9.1326 2.00000
47 -9.1300 2.00000
48 -9.0935 2.00000
49 -9.0544 2.00000
50 -8.5831 2.00000
51 -8.4549 2.00000
52 -8.3991 2.00000
53 -8.1986 2.00000
54 -8.1961 2.00000
55 -8.1115 2.00000
56 -8.0428 2.00000
57 -7.9888 2.00000
58 -7.8153 2.00000
59 -7.6048 2.00000
60 -7.3551 2.00000
61 -7.3226 2.00000
62 -7.2672 2.00000
63 -7.2619 2.00000
64 -7.1743 2.00000
65 -7.1471 2.00000
66 -7.1236 2.00000
67 -7.0109 2.00000
68 -6.9033 2.00000
69 -6.8903 2.00000
70 -6.6328 2.00000
71 -6.6146 2.00000
72 -6.5088 2.00000
73 -6.4162 2.00000
74 -6.3939 2.00000
75 -6.2896 2.00000
76 -6.1454 2.00000
77 -5.9643 2.00000
78 -5.8417 2.00000
79 -5.8093 2.00000
80 -5.7987 2.00000
81 -5.7480 2.00000
82 -5.7255 2.00000
83 -5.6474 2.00000
84 -5.6340 2.00000
85 -5.6005 2.00000
86 -5.5076 2.00000
87 -5.4353 2.00000
88 -5.4108 2.00000
89 -5.2547 2.00000
90 -5.2078 2.00000
91 -5.1938 2.00000
92 -5.1772 2.00000
93 -5.1132 2.00000
94 -5.1038 2.00000
95 -5.0951 2.00000
96 -4.9677 2.00000
97 -4.9501 2.00000
98 -4.9345 2.00000
99 -4.8942 2.00000
100 -4.8450 2.00000
101 -4.7764 2.00000
102 -4.7503 2.00000
103 -4.7258 2.00000
104 -4.6888 2.00000
105 -4.6585 2.00000
106 -4.6299 2.00000
107 -4.5677 2.00000
108 -4.5076 2.00000
109 -4.4357 2.00000
110 -4.3743 2.00000
111 -4.3542 2.00000
112 -4.3506 2.00000
113 -4.3153 2.00000
114 -4.2993 2.00000
115 -4.2484 2.00000
116 -4.2309 2.00000
117 -4.2039 2.00000
118 -4.1069 2.00000
119 -4.0822 2.00000
120 -4.0385 2.00000
121 -3.9773 2.00000
122 -3.9548 2.00000
123 -3.8507 2.00000
124 -3.8058 2.00000
125 -3.7245 2.00000
126 -3.6952 2.00000
127 -3.6462 2.00000
128 -3.6388 2.00000
129 -3.5764 2.00000
130 -3.5626 2.00000
131 -3.4411 2.00000
132 -3.3961 2.00000
133 -3.2272 2.00000
134 -3.1920 2.00000
135 -3.1067 2.00000
136 -3.0829 2.00000
137 -3.0064 2.00000
138 -3.0030 2.00000
139 -2.8481 2.00000
140 -2.8325 2.00000
141 -2.8229 2.00000
142 -2.7778 2.00000
143 -2.6632 2.00000
144 -2.6172 2.00000
145 -2.5330 2.00000
146 -2.4598 2.00000
147 -2.3926 2.00000
148 -2.3261 2.00000
149 -2.1761 2.00000
150 -2.0718 2.00000
151 -2.0686 2.00000
152 -1.9722 2.00000
153 -1.9587 2.00000
154 -1.9257 2.00000
155 -1.9127 2.00000
156 -1.7833 2.00000
157 -1.7732 2.00000
158 -1.6913 2.00000
159 -1.6649 2.00000
160 -1.6102 2.00000
161 -1.5947 2.00000
162 -1.4569 2.00000
163 -1.4434 2.00000
164 -0.4516 0.40159
165 0.6286 -0.00000
166 0.6355 -0.00000
167 1.1027 -0.00000
168 1.1043 -0.00000
169 1.8069 -0.00000
170 1.8180 -0.00000
171 1.8625 -0.00000
172 1.8697 -0.00000
173 1.8914 -0.00000
174 1.8978 -0.00000
175 2.0486 -0.00000
176 2.0548 -0.00000
177 2.2468 -0.00000
178 2.2589 -0.00000
179 2.4409 -0.00000
180 2.4517 -0.00000
181 2.5157 -0.00000
182 2.5209 -0.00000
183 2.6199 -0.00000
184 2.6313 -0.00000
185 2.6397 -0.00000
186 2.6541 -0.00000
187 2.6580 -0.00000
188 2.6710 -0.00000
189 2.8613 -0.00000
190 2.8636 -0.00000
191 2.8940 -0.00000
192 2.9052 -0.00000
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196 3.6004 -0.00000
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200 3.7512 -0.00000
201 3.7638 -0.00000
202 3.7706 -0.00000
203 3.8776 -0.00000
204 3.8881 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2712 2.00000
2 -25.2228 2.00000
3 -24.6559 2.00000
4 -24.6413 2.00000
5 -24.2363 2.00000
6 -21.4366 2.00000
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11 -20.9204 2.00000
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14 -20.7803 2.00000
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19 -20.5357 2.00000
20 -20.4590 2.00000
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24 -11.8539 2.00000
25 -11.8235 2.00000
26 -11.2220 2.00000
27 -11.1917 2.00000
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34 -10.0133 2.00000
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91 -5.2014 2.00000
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95 -5.1520 2.00000
96 -5.1323 2.00000
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100 -4.8869 2.00000
101 -4.8687 2.00000
102 -4.7776 2.00000
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soft charge-density along one line, 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 27747.26240-33145.54648 27135.45289 56.58693 -59.49448 -161.18796
Hartree 32159.57630-26878.93405 31173.92802 50.79429 -58.04084 -100.76290
E(xc) -1327.82667 -1329.48353 -1327.30728 0.03760 0.03590 -0.21321
Local -64149.35076 55745.41121-62542.48535 -117.01935 117.84447 236.41857
n-local 898.47227 907.22455 907.88428 -1.43555 0.02704 -0.19960
augment -27.46720 -17.21660 -25.03343 0.36456 0.24689 5.51728
Kinetic 4551.69098 4555.67100 4513.00398 10.33990 -0.97981 18.90657
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0860289 -18.3172451 -20.0002492 -0.3316199 -0.3608304 -1.5212546
in kB -2.3508047 -13.9532932 -15.2353337 -0.2526138 -0.2748651 -1.1588266
external PRESSURE = -10.5131439 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
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length of vectors
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0.258E+02 0.616E+03 0.505E+02 -.493E+02 -.637E+03 -.566E+02 0.236E+02 0.208E+02 0.616E+01 -.121E-03 0.392E-02 -.189E-04
0.261E+02 0.619E+03 -.500E+02 -.499E+02 -.640E+03 0.566E+02 0.238E+02 0.209E+02 -.654E+01 -.123E-03 0.343E-02 -.243E-03
-.473E+02 -.453E+03 0.696E+01 0.698E+02 0.474E+03 -.135E+02 -.225E+02 -.210E+02 0.649E+01 0.192E-04 -.581E-02 -.150E-03
0.763E+01 -.203E+03 -.125E+02 -.105E+02 0.197E+03 -.459E+01 0.282E+01 0.649E+01 0.171E+02 -.357E-04 -.671E-02 0.483E-04
0.261E+02 0.619E+03 0.504E+02 -.498E+02 -.640E+03 -.569E+02 0.238E+02 0.209E+02 0.649E+01 -.113E-03 0.332E-02 0.327E-04
0.258E+02 0.615E+03 -.506E+02 -.494E+02 -.636E+03 0.567E+02 0.236E+02 0.208E+02 -.607E+01 -.114E-03 0.380E-02 0.242E-03
0.403E+02 -.855E+02 0.316E+02 -.454E+02 0.863E+02 -.362E+02 0.513E+01 -.863E+00 0.453E+01 0.710E-05 -.960E-03 -.213E-05
-.412E+02 0.108E+03 -.307E+02 0.465E+02 -.109E+03 0.353E+02 -.527E+01 0.811E+00 -.466E+01 -.324E-04 0.655E-03 -.740E-05
-.416E+02 0.109E+03 0.311E+02 0.469E+02 -.110E+03 -.358E+02 -.530E+01 0.851E+00 0.470E+01 -.220E-04 0.557E-03 -.143E-04
0.421E+02 -.855E+02 -.289E+02 -.473E+02 0.865E+02 0.334E+02 0.513E+01 -.104E+01 -.449E+01 -.347E-04 -.946E-03 0.303E-04
0.445E+02 -.117E+03 -.170E+02 -.508E+02 0.123E+03 0.167E+02 0.611E+01 -.551E+01 0.312E+00 -.608E-04 -.106E-02 0.781E-04
-.416E+02 0.109E+03 -.311E+02 0.468E+02 -.109E+03 0.358E+02 -.529E+01 0.833E+00 -.471E+01 -.448E-05 0.549E-03 -.125E-04
-.412E+02 0.108E+03 0.306E+02 0.465E+02 -.109E+03 -.352E+02 -.527E+01 0.824E+00 0.466E+01 -.204E-04 0.649E-03 0.401E-04
-.417E+02 -.116E+03 0.184E+02 0.477E+02 0.121E+03 -.183E+02 -.596E+01 -.549E+01 -.127E+00 0.446E-04 -.110E-02 -.605E-04
0.383E+02 -.821E+02 0.300E+02 -.435E+02 0.830E+02 -.344E+02 0.518E+01 -.934E+00 0.440E+01 -.271E-04 -.942E-03 -.250E-04
-.412E+02 0.108E+03 -.307E+02 0.465E+02 -.109E+03 0.354E+02 -.527E+01 0.815E+00 -.467E+01 -.312E-04 0.655E-03 -.769E-05
-.416E+02 0.109E+03 0.312E+02 0.469E+02 -.110E+03 -.359E+02 -.530E+01 0.843E+00 0.471E+01 -.168E-04 0.555E-03 -.191E-04
0.350E+02 -.845E+02 -.330E+02 -.401E+02 0.854E+02 0.374E+02 0.506E+01 -.906E+00 -.443E+01 0.124E-04 -.949E-03 -.292E-04
-.416E+02 0.109E+03 -.311E+02 0.469E+02 -.109E+03 0.358E+02 -.530E+01 0.839E+00 -.470E+01 -.172E-04 0.549E-03 -.241E-04
-.412E+02 0.108E+03 0.306E+02 0.465E+02 -.109E+03 -.352E+02 -.527E+01 0.812E+00 0.466E+01 -.399E-04 0.649E-03 0.560E-04
0.103E+02 -.141E+03 -.842E+01 -.108E+02 0.148E+03 0.884E+01 0.508E+00 -.669E+01 -.419E+00 -.167E-03 -.255E-02 0.172E-03
0.973E+01 -.489E+03 -.920E+01 -.945E+01 0.486E+03 0.904E+01 -.316E+00 0.324E+01 0.194E+00 -.205E-03 -.799E-02 0.278E-03
-.206E+03 -.748E+03 -.498E+02 0.247E+03 0.761E+03 0.426E+02 -.410E+02 -.131E+02 0.713E+01 0.130E-03 -.818E-02 0.134E-02
-.549E+02 -.773E+03 0.321E+03 0.664E+02 0.791E+03 -.364E+03 -.114E+02 -.187E+02 0.428E+02 -.675E-03 -.781E-02 -.145E-02
0.506E+02 -.780E+03 -.323E+03 -.603E+02 0.798E+03 0.366E+03 0.975E+01 -.182E+02 -.433E+02 0.561E-03 -.720E-02 0.148E-02
0.201E+03 -.745E+03 0.576E+02 -.242E+03 0.757E+03 -.526E+02 0.409E+02 -.124E+02 -.504E+01 0.101E-03 -.821E-02 -.829E-03
0.193E+03 -.695E+03 -.192E+03 -.205E+03 0.701E+03 0.203E+03 0.121E+02 -.556E+01 -.115E+02 -.121E-01 -.134E-02 0.123E-01
-.205E+03 -.675E+03 0.210E+03 0.218E+03 0.678E+03 -.222E+03 -.123E+02 -.284E+01 0.116E+02 0.121E-01 0.411E-03 -.118E-01
-----------------------------------------------------------------------------------------------
-.741E+02 -.672E+00 0.306E+00 0.199E-12 0.114E-11 -.853E-13 0.741E+02 0.726E+00 -.307E+00 -.137E-02 -.886E-01 0.173E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.49843 7.76919 0.68743 0.002536 -0.004776 0.004187
6.49795 9.75305 4.82009 -0.000356 -0.005012 0.003764
0.74945 7.76935 2.09538 -0.002025 -0.005934 -0.007806
0.74936 9.70056 3.44800 0.002303 -0.014419 0.000320
6.54020 13.69237 4.71525 -0.007529 -0.001295 -0.008291
0.78848 13.60120 3.34465 0.001558 0.009619 0.008435
6.51409 11.60340 0.70180 -0.009772 -0.003774 0.002223
6.47114 5.79710 4.79010 0.002776 0.000079 0.002205
0.75884 11.60307 2.09240 0.014880 0.002787 0.005901
0.72391 5.78039 3.40575 0.002481 0.001856 -0.005605
2.63845 16.63900 5.64756 0.004473 -0.006328 0.097958
6.49841 7.78478 6.11518 0.001836 -0.002893 0.000657
6.50789 9.70458 10.17655 0.000237 -0.018458 -0.003280
0.75216 7.78808 7.51196 -0.002194 -0.005854 -0.005255
0.75852 9.75978 8.80137 0.005636 -0.000214 0.002158
6.51555 13.59798 10.28552 0.003538 0.000416 -0.009134
0.75802 13.69245 8.91790 0.001496 0.041274 -0.032314
6.51078 11.74751 6.10305 0.004405 0.005187 0.016159
6.47086 5.77850 10.21576 0.002940 0.004938 0.004863
0.75584 11.75305 7.51391 0.004196 0.013900 -0.002871
0.72371 5.79782 8.83143 0.003624 0.000373 -0.000180
2.66497 7.76620 0.68862 0.001823 -0.000126 0.006311
2.66933 9.74710 4.81446 0.001121 0.009120 0.007696
4.58183 7.76739 2.09343 0.003309 -0.004671 -0.007330
4.58634 9.70010 3.44274 -0.000085 -0.012407 -0.003253
2.72155 13.64609 4.69089 0.003194 0.005823 0.013788
4.63981 13.59727 3.32988 -0.007285 0.001974 0.001834
2.67264 11.59459 0.71413 0.003692 0.006431 -0.016091
2.64059 5.79580 4.78937 0.002570 -0.004395 0.002197
4.60023 11.59952 2.08021 -0.010610 0.011498 0.020877
4.55590 5.77877 3.40406 0.003241 0.004087 -0.003751
2.66739 7.78240 6.11409 0.003471 -0.003066 0.002598
2.67036 9.70120 10.17971 0.002961 -0.007056 0.001313
4.58268 7.78508 7.51266 0.001958 0.001028 0.000470
4.58897 9.75322 8.80855 -0.003263 0.002306 -0.002962
2.66655 13.58712 10.29962 -0.012595 0.006077 0.003585
4.57885 13.64083 8.94083 -0.014815 0.009743 -0.004899
2.67463 11.73181 6.11073 -0.000252 0.016211 0.009938
2.63824 5.77676 10.21709 -0.000644 0.003092 0.003086
4.59437 11.73630 7.50853 -0.002689 0.008105 -0.010870
4.55437 5.79661 8.83280 0.003331 -0.002740 -0.000671
4.62088 16.65656 8.03754 -0.040187 0.015573 -0.088290
2.77322 15.02066 5.61271 0.002293 -0.080568 -0.018974
0.85145 14.93115 2.30974 0.006685 -0.002998 0.005061
2.55742 4.50066 5.86904 -0.001231 -0.003910 -0.001037
0.63989 4.47247 2.34089 -0.000659 0.001562 0.002132
2.76661 14.90753 0.50215 0.006918 -0.003792 -0.002271
0.84820 15.10557 8.05042 0.092463 -0.122718 0.032539
2.55542 4.46898 0.44470 -0.000493 -0.000791 -0.003001
0.64141 4.50543 7.74798 -0.001106 0.001480 0.001402
6.46013 15.08576 5.61055 0.012911 0.008954 -0.010910
4.70278 14.91648 2.28606 0.005950 -0.004183 0.003908
6.38810 4.50251 5.87059 -0.000693 0.000467 -0.001531
4.47225 4.46970 2.34051 -0.000381 0.003019 0.002498
6.60443 14.92831 0.47961 -0.007700 -0.005092 -0.000517
4.53436 15.03575 8.05378 -0.013679 -0.082281 0.015242
6.38837 4.47130 0.44426 0.000470 0.004715 -0.004397
4.47255 4.50483 7.74886 -0.001085 -0.002372 0.002198
0.08795 15.02298 1.65563 -0.006357 0.000753 0.001935
7.14908 4.41932 6.52237 0.003733 0.000649 0.000897
1.39833 4.38440 1.68856 0.003418 0.002899 0.000120
2.00284 15.02497 1.15129 -0.000933 -0.008960 -0.004585
0.10474 15.73723 8.03097 -0.110829 0.065416 0.003459
7.14637 4.38573 1.09759 0.002328 0.002639 -0.000935
1.40263 4.42043 7.09683 0.003789 0.002259 -0.000523
7.19942 15.72887 5.60700 -0.021669 -0.012586 -0.002232
3.92702 15.01838 1.64669 -0.001972 0.001719 0.001366
3.31794 4.41705 6.52113 0.003866 0.001683 0.001457
5.23037 4.38288 1.68770 0.002728 0.002919 -0.000079
5.83750 15.02776 1.13250 0.002749 0.007765 0.003333
3.31389 4.38269 1.09729 0.002986 0.001957 -0.000554
5.23387 4.42151 7.09747 0.003005 0.000430 -0.000432
3.49925 18.35010 6.94380 -0.006373 0.002782 0.003049
3.57996 17.31333 6.87816 -0.033692 0.030131 0.035066
6.17786 17.01905 7.81008 0.002235 0.018520 0.014167
3.00340 17.22815 4.21151 0.005640 0.031577 -0.061551
4.30683 17.23983 9.49006 -0.000739 0.005394 0.016777
1.06186 16.97066 5.80523 0.044740 0.011688 -0.019002
3.26445 20.09895 7.19904 0.005782 -0.006452 -0.008652
4.44541 20.17124 6.09100 0.019621 0.047244 -0.015093
-----------------------------------------------------------------------------------
total drift: -0.028606 -0.035357 0.001114
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.4259579996 eV
energy without entropy= -444.4050242330 energy(sigma->0) = -444.41898008
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 11.4 %
volume of typ 2: 1.2 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.724 0.925 0.057 1.706
2 0.723 0.925 0.061 1.709
3 0.724 0.925 0.057 1.706
4 0.723 0.932 0.062 1.718
5 0.704 0.926 0.163 1.793
6 0.709 0.928 0.151 1.788
7 0.725 0.941 0.060 1.726
8 0.706 0.915 0.148 1.770
9 0.725 0.941 0.060 1.725
10 0.706 0.917 0.148 1.771
11 0.628 0.955 0.485 2.068
12 0.725 0.926 0.057 1.708
13 0.723 0.931 0.062 1.717
14 0.725 0.926 0.057 1.708
15 0.723 0.924 0.061 1.708
16 0.709 0.930 0.151 1.790
17 0.705 0.924 0.162 1.790
18 0.725 0.920 0.056 1.701
19 0.706 0.917 0.148 1.771
20 0.725 0.918 0.055 1.699
21 0.706 0.916 0.148 1.770
22 0.724 0.925 0.057 1.706
23 0.723 0.925 0.061 1.709
24 0.724 0.925 0.057 1.706
25 0.723 0.932 0.062 1.717
26 0.704 0.918 0.164 1.786
27 0.709 0.929 0.152 1.790
28 0.725 0.942 0.060 1.726
29 0.706 0.916 0.148 1.770
30 0.725 0.941 0.059 1.726
31 0.706 0.917 0.148 1.771
32 0.725 0.926 0.057 1.708
33 0.723 0.931 0.062 1.716
34 0.725 0.926 0.057 1.708
35 0.723 0.925 0.061 1.708
36 0.709 0.930 0.152 1.791
37 0.704 0.919 0.165 1.789
38 0.724 0.921 0.056 1.701
39 0.706 0.917 0.148 1.772
40 0.724 0.921 0.056 1.701
41 0.706 0.916 0.148 1.770
42 0.627 0.956 0.487 2.070
43 1.236 2.976 0.005 4.217
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 1.245 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 2.940 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 1.248 2.933 0.009 4.189
56 1.235 2.978 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 0.148 0.006 0.000 0.154
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.147 0.006 0.000 0.153
67 0.137 0.006 0.000 0.143
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.136 0.006 0.000 0.143
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 0.959 2.262 0.008 3.229
75 1.472 3.754 0.005 5.231
76 1.474 3.751 0.006 5.231
77 1.474 3.750 0.006 5.230
78 1.472 3.754 0.005 5.231
79 1.503 3.556 0.004 5.063
80 1.505 3.544 0.004 5.053
--------------------------------------------------
tot 61.82 110.40 5.01 177.23
total amount of memory used by VASP MPI-rank0 810231. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9216. 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): 800.340
User time (sec): 798.033
System time (sec): 2.308
Elapsed time (sec): 800.496
Maximum memory used (kb): 1601700.
Average memory used (kb): N/A
Minor page faults: 185197
Major page faults: 0
Voluntary context switches: 8936