iterations/neb0_image07_iter73_OUTCAR.out output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.20 00:31:37
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.849 0.308 0.063- 13 2.36 3 2.38 24 2.38 19 2.38
2 0.850 0.385 0.445- 12 2.35 25 2.35 4 2.35 18 2.37
3 0.099 0.307 0.193- 4 2.36 22 2.38 1 2.38 10 2.38
4 0.099 0.384 0.319- 9 2.33 2 2.35 23 2.35 3 2.36
5 0.858 0.541 0.438- 51 1.65 6 2.37 18 2.37 27 2.38
6 0.106 0.538 0.308- 44 1.68 9 2.36 5 2.37 26 2.37
7 0.852 0.459 0.064- 13 2.34 30 2.36 16 2.36 9 2.36
8 0.845 0.230 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.101 0.459 0.194- 4 2.33 6 2.36 28 2.36 7 2.36
10 0.095 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38
11 0.347 0.662 0.517- 76 1.61 43 1.66 78 1.67 74 1.74 80 1.85
12 0.850 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.851 0.384 0.939- 7 2.34 15 2.36 35 2.36 1 2.36
14 0.100 0.309 0.694- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.100 0.387 0.812- 13 2.36 33 2.36 14 2.36 20 2.38
16 0.851 0.538 0.949- 55 1.68 17 2.35 37 2.36 7 2.36
17 0.106 0.542 0.827- 48 1.64 36 2.34 16 2.35 20 2.39
18 0.851 0.464 0.563- 2 2.37 5 2.37 20 2.38 40 2.38
19 0.845 0.229 0.943- 57 1.69 21 2.37 41 2.37 1 2.38
20 0.100 0.467 0.694- 15 2.38 18 2.38 38 2.38 17 2.39
21 0.096 0.230 0.815- 50 1.69 39 2.36 19 2.37 14 2.39
22 0.349 0.307 0.063- 33 2.36 3 2.38 24 2.38 39 2.38
23 0.349 0.386 0.445- 4 2.35 25 2.36 32 2.36 38 2.38
24 0.599 0.308 0.193- 25 2.36 22 2.38 1 2.38 31 2.38
25 0.600 0.384 0.319- 30 2.34 2 2.35 23 2.36 24 2.36
26 0.358 0.542 0.434- 43 1.63 27 2.36 6 2.37 38 2.39
27 0.609 0.538 0.308- 52 1.68 30 2.36 26 2.36 5 2.38
28 0.352 0.458 0.068- 33 2.34 36 2.34 9 2.36 30 2.36
29 0.345 0.230 0.442- 45 1.69 10 2.37 31 2.37 32 2.39
30 0.604 0.459 0.193- 25 2.34 28 2.36 7 2.36 27 2.36
31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38
32 0.349 0.308 0.564- 23 2.36 14 2.37 34 2.37 29 2.39
33 0.350 0.384 0.939- 28 2.34 22 2.36 35 2.36 15 2.36
34 0.599 0.308 0.693- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.600 0.386 0.813- 13 2.36 33 2.36 34 2.36 40 2.37
36 0.353 0.536 0.954- 47 1.68 28 2.34 17 2.34 37 2.35
37 0.599 0.540 0.824- 56 1.65 36 2.35 16 2.36 40 2.38
38 0.349 0.465 0.563- 40 2.38 23 2.38 20 2.38 26 2.39
39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.600 0.465 0.693- 35 2.37 38 2.38 18 2.38 37 2.38
41 0.595 0.230 0.815- 58 1.69 39 2.36 19 2.37 34 2.39
42 0.594 0.660 0.744- 77 1.59 75 1.60 56 1.63 74 1.71
43 0.368 0.597 0.513- 26 1.63 11 1.66
44 0.110 0.590 0.211- 59 1.01 6 1.68
45 0.335 0.179 0.541- 68 1.00 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.365 0.589 0.049- 62 1.01 36 1.68
48 0.142 0.600 0.763- 63 0.98 17 1.64
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.085 0.179 0.714- 65 1.01 21 1.69
51 0.864 0.592 0.533- 66 0.98 5 1.65
52 0.615 0.591 0.213- 67 1.01 27 1.68
53 0.834 0.178 0.541- 60 1.01 8 1.69
54 0.585 0.178 0.216- 69 1.00 31 1.69
55 0.860 0.590 0.045- 70 1.01 16 1.68
56 0.597 0.596 0.746- 42 1.63 37 1.65
57 0.835 0.177 0.041- 64 1.00 19 1.69
58 0.585 0.179 0.715- 72 1.01 41 1.69
59 0.010 0.593 0.150- 44 1.01
60 0.933 0.175 0.601- 53 1.01
61 0.183 0.174 0.156- 46 1.00
62 0.264 0.594 0.106- 47 1.01
63 0.050 0.620 0.722- 48 0.98
64 0.933 0.174 0.101- 57 1.00
65 0.184 0.176 0.654- 50 1.01
66 0.935 0.623 0.515- 51 0.98
67 0.514 0.594 0.153- 52 1.01
68 0.434 0.175 0.601- 45 1.00
69 0.683 0.174 0.156- 54 1.00
70 0.761 0.594 0.105- 55 1.01
71 0.433 0.174 0.101- 49 1.00
72 0.684 0.175 0.654- 58 1.01
73 0.431 0.756 0.661- 79 0.96
74 0.443 0.688 0.649- 42 1.71 11 1.74
75 0.789 0.679 0.715- 42 1.60
76 0.304 0.681 0.378- 11 1.61
77 0.546 0.681 0.879- 42 1.59
78 0.139 0.667 0.563- 11 1.67
79 0.428 0.794 0.666- 73 0.96
80 0.573 0.684 0.490- 11 1.85
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)
0.849228140 0.307650100 0.063224500
0.849672300 0.385251330 0.444929950
0.099279660 0.307477590 0.193239990
0.099437930 0.383620320 0.318559970
0.857758440 0.540657080 0.438373940
0.105673120 0.538117430 0.307568130
0.852467600 0.459074830 0.064234120
0.845400640 0.229639710 0.442197240
0.100617340 0.458774700 0.193877340
0.095304330 0.228961690 0.314026890
0.346741970 0.661925760 0.516735840
0.849500950 0.307917070 0.564975790
0.850589220 0.384116250 0.938653110
0.099694920 0.309023720 0.693911410
0.100138270 0.387413580 0.811832120
0.851214030 0.538114260 0.948600850
0.105755200 0.542116130 0.827245850
0.850886850 0.463777360 0.563353960
0.845461050 0.228945780 0.942673970
0.099865150 0.466658540 0.694263160
0.095679670 0.230089670 0.814822900
0.349103950 0.307430010 0.063124530
0.349431570 0.386303060 0.444771210
0.598988280 0.307802810 0.193335050
0.599914010 0.383981710 0.318610300
0.357943700 0.541943500 0.434435430
0.608780320 0.538396060 0.307707630
0.352115020 0.457903580 0.068283800
0.345307720 0.229892910 0.442008440
0.604211850 0.458999370 0.193295700
0.595371020 0.229206200 0.314005530
0.348982600 0.308462830 0.564173790
0.349505600 0.383991050 0.939294550
0.598834380 0.308267020 0.693411440
0.599775320 0.386149680 0.812744860
0.352753120 0.536242830 0.953745610
0.598957440 0.539959340 0.824138550
0.349313160 0.465366610 0.563237820
0.345514190 0.228810860 0.942768190
0.599868610 0.464527380 0.692548260
0.595339100 0.229554610 0.814681860
0.594087030 0.660061090 0.744129190
0.367775040 0.596647330 0.512544450
0.109949670 0.589822550 0.210895380
0.334548310 0.178564600 0.540979030
0.084353890 0.177245860 0.216125790
0.365453570 0.588664280 0.048553140
0.142204640 0.599834830 0.763054360
0.334335830 0.177245260 0.041040080
0.084583950 0.179294260 0.714370070
0.863580970 0.591673340 0.533224930
0.615111030 0.590557350 0.212514860
0.834397470 0.178258220 0.541054340
0.584586520 0.177522000 0.215973800
0.860352170 0.590201260 0.044799480
0.596921510 0.595623150 0.745609720
0.834533920 0.177306220 0.040795260
0.584645550 0.178611840 0.714635160
0.010491450 0.593202140 0.150167290
0.933496080 0.175083600 0.601347910
0.183173220 0.173717640 0.155848290
0.263503250 0.594171480 0.105842110
0.049905440 0.619821930 0.721693500
0.933349470 0.173793220 0.101072570
0.183952880 0.175682000 0.654418690
0.934830650 0.622979830 0.514636300
0.513727740 0.594090610 0.153120460
0.433811050 0.174928300 0.600939930
0.683419270 0.174008790 0.155695590
0.760747320 0.594447580 0.105145350
0.433264390 0.173848100 0.101269320
0.683853680 0.175230070 0.654457410
0.431074900 0.756222680 0.661104510
0.442824870 0.687870530 0.648538670
0.789198810 0.678524850 0.715281140
0.304109170 0.681151420 0.378379440
0.545655780 0.680537760 0.878842130
0.138908690 0.667106600 0.562898570
0.428265130 0.794035810 0.665924360
0.572680630 0.684331570 0.489705130
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)
0.84922814 0.30765010 0.06322450
0.84967230 0.38525133 0.44492995
0.09927966 0.30747759 0.19323999
0.09943793 0.38362032 0.31855997
0.85775844 0.54065708 0.43837394
0.10567312 0.53811743 0.30756813
0.85246760 0.45907483 0.06423412
0.84540064 0.22963971 0.44219724
0.10061734 0.45877470 0.19387734
0.09530433 0.22896169 0.31402689
0.34674197 0.66192576 0.51673584
0.84950095 0.30791707 0.56497579
0.85058922 0.38411625 0.93865311
0.09969492 0.30902372 0.69391141
0.10013827 0.38741358 0.81183212
0.85121403 0.53811426 0.94860085
0.10575520 0.54211613 0.82724585
0.85088685 0.46377736 0.56335396
0.84546105 0.22894578 0.94267397
0.09986515 0.46665854 0.69426316
0.09567967 0.23008967 0.81482290
0.34910395 0.30743001 0.06312453
0.34943157 0.38630306 0.44477121
0.59898828 0.30780281 0.19333505
0.59991401 0.38398171 0.31861030
0.35794370 0.54194350 0.43443543
0.60878032 0.53839606 0.30770763
0.35211502 0.45790358 0.06828380
0.34530772 0.22989291 0.44200844
0.60421185 0.45899937 0.19329570
0.59537102 0.22920620 0.31400553
0.34898260 0.30846283 0.56417379
0.34950560 0.38399105 0.93929455
0.59883438 0.30826702 0.69341144
0.59977532 0.38614968 0.81274486
0.35275312 0.53624283 0.95374561
0.59895744 0.53995934 0.82413855
0.34931316 0.46536661 0.56323782
0.34551419 0.22881086 0.94276819
0.59986861 0.46452738 0.69254826
0.59533910 0.22955461 0.81468186
0.59408703 0.66006109 0.74412919
0.36777504 0.59664733 0.51254445
0.10994967 0.58982255 0.21089538
0.33454831 0.17856460 0.54097903
0.08435389 0.17724586 0.21612579
0.36545357 0.58866428 0.04855314
0.14220464 0.59983483 0.76305436
0.33433583 0.17724526 0.04104008
0.08458395 0.17929426 0.71437007
0.86358097 0.59167334 0.53322493
0.61511103 0.59055735 0.21251486
0.83439747 0.17825822 0.54105434
0.58458652 0.17752200 0.21597380
0.86035217 0.59020126 0.04479948
0.59692151 0.59562315 0.74560972
0.83453392 0.17730622 0.04079526
0.58464555 0.17861184 0.71463516
0.01049145 0.59320214 0.15016729
0.93349608 0.17508360 0.60134791
0.18317322 0.17371764 0.15584829
0.26350325 0.59417148 0.10584211
0.04990544 0.61982193 0.72169350
0.93334947 0.17379322 0.10107257
0.18395288 0.17568200 0.65441869
0.93483065 0.62297983 0.51463630
0.51372774 0.59409061 0.15312046
0.43381105 0.17492830 0.60093993
0.68341927 0.17400879 0.15569559
0.76074732 0.59444758 0.10514535
0.43326439 0.17384810 0.10126932
0.68385368 0.17523007 0.65445741
0.43107490 0.75622268 0.66110451
0.44282487 0.68787053 0.64853867
0.78919881 0.67852485 0.71528114
0.30410917 0.68115142 0.37837944
0.54565578 0.68053776 0.87884213
0.13890869 0.66710660 0.56289857
0.42826513 0.79403581 0.66592436
0.57268063 0.68433157 0.48970513
position of ions in cartesian coordinates (Angst):
6.50772016 7.79160796 0.68518034
6.51112380 9.75695223 4.82182155
0.76078996 7.78723894 2.09419201
0.76200280 9.71564495 3.45231722
6.57308870 13.69278934 4.75077237
0.80978369 13.62846966 3.33319579
6.53254447 11.62662096 0.69612186
6.47838964 5.81590122 4.79220646
0.77104074 11.61901981 2.10109914
0.73032661 5.79872955 3.40319105
2.65711839 16.76406418 5.60000065
6.50981073 7.79836930 6.12278953
6.51815025 9.72820497 10.17242780
0.76397214 7.82639654 7.52009837
0.76736958 9.81171381 8.79803576
6.52293823 13.62838937 10.28023405
0.81041267 13.72974153 8.96507836
6.52043102 11.74571817 6.10521334
6.47885257 5.79832661 10.21600291
0.76527663 11.81868752 7.52391037
0.73320288 5.82729700 8.83044762
2.67521848 7.78603392 0.68409694
2.67772906 9.78358856 4.82010124
4.59010709 7.79547553 2.09522220
4.59720105 9.72479758 3.45286266
2.74295837 13.72536947 4.70808971
4.66514447 13.63552629 3.33470759
2.69829261 11.59695765 0.74000929
2.64612759 5.82231382 4.79016039
4.63013583 11.62470984 2.09479576
4.56238766 5.80492206 3.40295957
2.67428856 7.81219133 6.11409805
2.67829636 9.72503413 10.17937925
4.58892774 7.80723220 7.51468006
4.59613825 9.77970403 8.80792736
2.70318243 13.58099316 10.33598915
4.58987076 13.67511824 8.93140374
2.67682168 11.78596784 6.10395470
2.64770979 5.79490960 10.21702399
4.59685315 11.76471333 7.50532556
4.56214306 5.81374596 8.82891913
4.55254832 16.71683918 8.06432151
2.81829691 15.11080961 5.55457747
0.84255532 14.93796387 2.28552807
2.56367715 4.52236277 5.86273040
0.64641229 4.48896410 2.34221138
2.80050725 14.90862929 0.52618300
1.08972838 15.19153687 8.26941849
2.56204890 4.48894890 0.44476202
0.64817527 4.54084229 7.74181418
6.61770733 14.98483734 5.77869720
4.71365733 14.95657356 2.30307879
6.39407125 4.51460333 5.86354656
4.47974496 4.49595768 2.34056422
6.59296471 14.94755515 0.48550361
4.57426922 15.08487102 8.08036639
6.39511688 4.49049279 0.44210884
4.48019731 4.52355918 7.74468703
0.08039703 15.02355604 1.62740197
7.15347381 4.43420227 6.51696365
1.40367470 4.39960769 1.68896844
2.01925176 15.04810574 1.14703847
0.38243038 15.69773416 7.82118010
7.15235032 4.40152185 1.09534972
1.40964931 4.44935747 7.09210549
7.16370075 15.77771177 5.57724739
3.93674704 15.04605761 1.65940624
3.32433746 4.43026911 6.51254227
5.23711021 4.40698142 1.68731359
5.82968279 15.05509830 1.13948750
3.32014835 4.40291175 1.09748195
5.24043914 4.43791180 7.09252511
3.30337007 19.15224684 7.16456146
3.39341126 17.42114662 7.02838219
6.04770940 17.18445606 7.75168769
2.33041898 17.25097709 4.10059637
4.18141481 17.23543542 9.52424066
1.06447118 16.89527517 6.10027816
3.28183852 20.10990973 7.21679543
4.38850894 17.33151821 5.30706182
--------------------------------------------------------------------------------------------------------
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 810218. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9203. 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 2355
Maximum index for augmentation-charges 4213 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) : 0.2102320E+04 (-0.1160349E+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 = 23600.42784982
-Hartree energ DENC = -37775.31787110
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.09599838
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01261962
eigenvalues EBANDS = -532.98618417
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2102.31976543 eV
energy without entropy = 2102.30714582 energy(sigma->0) = 2102.31555889
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) :-0.2242299E+04 (-0.2152972E+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 = 23600.42784982
-Hartree energ DENC = -37775.31787110
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.09599838
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03635411
eigenvalues EBANDS = -2775.23604416
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.97906829 eV
energy without entropy = -139.94271418 energy(sigma->0) = -139.96695025
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.3252544E+03 (-0.3211691E+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 = 23600.42784982
-Hartree energ DENC = -37775.31787110
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.09599838
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02559023
eigenvalues EBANDS = -3100.50121336
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -465.23347361 eV
energy without entropy = -465.20788338 energy(sigma->0) = -465.22494353
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.1271727E+02 (-0.1267230E+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 = 23600.42784982
-Hartree energ DENC = -37775.31787110
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.09599838
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02477865
eigenvalues EBANDS = -3113.21929826
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.95074692 eV
energy without entropy = -477.92596828 energy(sigma->0) = -477.94248737
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.4693088E+00 (-0.4690632E+00)
number of electron 326.0000075 magnetization
augmentation part 12.2307139 magnetization
Broyden mixing:
rms(total) = 0.42896E+01 rms(broyden)= 0.42862E+01
rms(prec ) = 0.44831E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23600.42784982
-Hartree energ DENC = -37775.31787110
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.09599838
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02482753
eigenvalues EBANDS = -3113.68855817
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -478.42005572 eV
energy without entropy = -478.39522819 energy(sigma->0) = -478.41177987
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) : 0.2996367E+02 (-0.1470495E+02)
number of electron 326.0000066 magnetization
augmentation part 9.3939904 magnetization
Broyden mixing:
rms(total) = 0.27131E+01 rms(broyden)= 0.27109E+01
rms(prec ) = 0.27674E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9025
0.9025
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23600.42784982
-Hartree energ DENC = -38185.22060976
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.55949359
PAW double counting = 19912.73322566 -19243.84928373
entropy T*S EENTRO = 0.03022035
eigenvalues EBANDS = -2694.01915554
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -448.45638541 eV
energy without entropy = -448.48660576 energy(sigma->0) = -448.46645886
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) : 0.2289492E+01 (-0.2517144E+01)
number of electron 326.0000079 magnetization
augmentation part 9.0914755 magnetization
Broyden mixing:
rms(total) = 0.12994E+01 rms(broyden)= 0.12977E+01
rms(prec ) = 0.13549E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0196
1.1979 0.8414
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23600.42784982
-Hartree energ DENC = -38230.98569313
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.45084409
PAW double counting = 26864.48698584 -26195.52042773
entropy T*S EENTRO = -0.03929014
eigenvalues EBANDS = -2649.86903685
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.16689391 eV
energy without entropy = -446.12760377 energy(sigma->0) = -446.15379720
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2400
total energy-change (2. order) :-0.1382552E+01 (-0.2963018E+01)
number of electron 326.0000066 magnetization
augmentation part 8.9789995 magnetization
Broyden mixing:
rms(total) = 0.93771E+00 rms(broyden)= 0.93511E+00
rms(prec ) = 0.10063E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0372
1.2907 1.2907 0.5302
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23600.42784982
-Hartree energ DENC = -38239.83559092
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.10620611
PAW double counting = 30944.72790250 -30275.44736316
entropy T*S EENTRO = 0.01529063
eigenvalues EBANDS = -2645.42561489
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.54944570 eV
energy without entropy = -447.56473634 energy(sigma->0) = -447.55454258
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) : 0.1906928E+01 (-0.2412017E+00)
number of electron 326.0000061 magnetization
augmentation part 9.0973167 magnetization
Broyden mixing:
rms(total) = 0.53100E+00 rms(broyden)= 0.53068E+00
rms(prec ) = 0.57690E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1960
2.0499 1.0621 1.0621 0.6097
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23600.42784982
-Hartree energ DENC = -38253.53264674
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.32250427
PAW double counting = 32896.05813370 -32226.51161121
entropy T*S EENTRO = -0.01129605
eigenvalues EBANDS = -2631.27732589
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.64251789 eV
energy without entropy = -445.63122184 energy(sigma->0) = -445.63875254
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2296
total energy-change (2. order) :-0.1290374E+01 (-0.1838158E+01)
number of electron 326.0000079 magnetization
augmentation part 9.5294947 magnetization
Broyden mixing:
rms(total) = 0.88383E+00 rms(broyden)= 0.87860E+00
rms(prec ) = 0.99279E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0848
2.3462 0.9908 0.9908 0.5481 0.5481
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23600.42784982
-Hartree energ DENC = -38282.10805264
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.35157879
PAW double counting = 34368.42693904 -33698.72007026
entropy T*S EENTRO = -0.01986352
eigenvalues EBANDS = -2606.17314738
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.93289195 eV
energy without entropy = -446.91302844 energy(sigma->0) = -446.92627078
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2312
total energy-change (2. order) : 0.1518382E+01 (-0.1177451E+00)
number of electron 326.0000069 magnetization
augmentation part 9.2634030 magnetization
Broyden mixing:
rms(total) = 0.16492E+00 rms(broyden)= 0.15836E+00
rms(prec ) = 0.16527E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0363
2.3486 1.0545 1.0545 0.6723 0.5440 0.5440
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23600.42784982
-Hartree energ DENC = -38293.82819935
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.49575558
PAW double counting = 35071.86427167 -34402.39539934
entropy T*S EENTRO = -0.05233732
eigenvalues EBANDS = -2593.80832571
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.41451044 eV
energy without entropy = -445.36217312 energy(sigma->0) = -445.39706467
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.1438478E+00 (-0.8394089E-01)
number of electron 326.0000075 magnetization
augmentation part 9.3394317 magnetization
Broyden mixing:
rms(total) = 0.41471E+00 rms(broyden)= 0.41394E+00
rms(prec ) = 0.47208E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0139
2.3025 1.1044 1.0553 0.8122 0.8122 0.6011 0.4095
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23600.42784982
-Hartree energ DENC = -38295.90782701
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.61844306
PAW double counting = 35057.73605865 -34388.27699387
entropy T*S EENTRO = -0.05930597
eigenvalues EBANDS = -2591.97845715
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.55835825 eV
energy without entropy = -445.49905229 energy(sigma->0) = -445.53858960
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2560
total energy-change (2. order) : 0.2019261E-01 (-0.2105945E+00)
number of electron 326.0000064 magnetization
augmentation part 9.1166811 magnetization
Broyden mixing:
rms(total) = 0.26563E+00 rms(broyden)= 0.26008E+00
rms(prec ) = 0.29650E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0676
2.3019 1.8465 0.7467 0.7467 0.9637 0.9637 0.6111 0.3609
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23600.42784982
-Hartree energ DENC = -38295.64169729
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.78981147
PAW double counting = 35025.12583218 -34355.67419238
entropy T*S EENTRO = -0.02298925
eigenvalues EBANDS = -2592.42465441
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.53816564 eV
energy without entropy = -445.51517640 energy(sigma->0) = -445.53050256
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2296
total energy-change (2. order) : 0.5735078E-01 (-0.2899883E-01)
number of electron 326.0000069 magnetization
augmentation part 9.1988837 magnetization
Broyden mixing:
rms(total) = 0.37013E-01 rms(broyden)= 0.34714E-01
rms(prec ) = 0.37660E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1182
2.5614 2.5614 0.7474 0.7474 0.9410 0.9410 0.6068 0.6068 0.3501
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23600.42784982
-Hartree energ DENC = -38298.63089778
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.85120984
PAW double counting = 34923.92851051 -34254.41059296
entropy T*S EENTRO = -0.04845795
eigenvalues EBANDS = -2589.48031055
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.48081486 eV
energy without entropy = -445.43235692 energy(sigma->0) = -445.46466221
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.5011449E-01 (-0.2885632E-01)
number of electron 326.0000074 magnetization
augmentation part 9.2953342 magnetization
Broyden mixing:
rms(total) = 0.28535E+00 rms(broyden)= 0.28397E+00
rms(prec ) = 0.32561E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0887
2.6041 2.6041 0.6508 0.6508 0.8989 0.8989 0.8327 0.8327 0.5279 0.3865
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23600.42784982
-Hartree energ DENC = -38300.15152969
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.89380192
PAW double counting = 34774.37477850 -34104.80463467
entropy T*S EENTRO = -0.06742442
eigenvalues EBANDS = -2588.08564502
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.53092935 eV
energy without entropy = -445.46350493 energy(sigma->0) = -445.50845455
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) : 0.5176329E-01 (-0.2408976E-01)
number of electron 326.0000069 magnetization
augmentation part 9.2117755 magnetization
Broyden mixing:
rms(total) = 0.33539E-01 rms(broyden)= 0.27869E-01
rms(prec ) = 0.32210E-01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0665
2.6059 2.6059 1.0293 1.0293 1.0382 0.6759 0.6759 0.6319 0.6319 0.4039
0.4039
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23600.42784982
-Hartree energ DENC = -38299.88741350
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.94590276
PAW double counting = 34777.18415444 -34107.62957810
entropy T*S EENTRO = -0.05128508
eigenvalues EBANDS = -2588.35067060
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.47916606 eV
energy without entropy = -445.42788098 energy(sigma->0) = -445.46207103
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.1182870E-01 (-0.1078250E-02)
number of electron 326.0000068 magnetization
augmentation part 9.1899939 magnetization
Broyden mixing:
rms(total) = 0.49143E-01 rms(broyden)= 0.48135E-01
rms(prec ) = 0.54831E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0792
2.9509 2.4476 1.2737 0.9997 0.9997 0.9082 0.6664 0.6664 0.5585 0.5585
0.5317 0.3892
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23600.42784982
-Hartree energ DENC = -38299.91881098
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.96542586
PAW double counting = 34765.68627572 -34096.14100537
entropy T*S EENTRO = -0.03977406
eigenvalues EBANDS = -2588.35282996
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.49099476 eV
energy without entropy = -445.45122070 energy(sigma->0) = -445.47773674
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.1736894E-02 (-0.1947352E-03)
number of electron 326.0000068 magnetization
augmentation part 9.1897090 magnetization
Broyden mixing:
rms(total) = 0.42796E-01 rms(broyden)= 0.42773E-01
rms(prec ) = 0.48422E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1074
2.9080 2.2262 2.2262 0.6591 0.6591 0.9117 0.9117 0.8557 0.8557 0.6595
0.6595 0.4641 0.3998
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23600.42784982
-Hartree energ DENC = -38300.28644909
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.99291951
PAW double counting = 34755.19894347 -34085.65736744
entropy T*S EENTRO = -0.04120517
eigenvalues EBANDS = -2588.00929696
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.49273166 eV
energy without entropy = -445.45152649 energy(sigma->0) = -445.47899660
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.9554056E-03 (-0.8257412E-04)
number of electron 326.0000068 magnetization
augmentation part 9.1924582 magnetization
Broyden mixing:
rms(total) = 0.30037E-01 rms(broyden)= 0.30028E-01
rms(prec ) = 0.34226E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1378
3.1133 2.4954 2.4954 0.9195 0.9195 0.8776 0.8776 0.6650 0.6650 0.7815
0.6109 0.6109 0.5022 0.3949
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23600.42784982
-Hartree energ DENC = -38300.35932482
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.00100714
PAW double counting = 34750.00564394 -34080.46429416
entropy T*S EENTRO = -0.04328746
eigenvalues EBANDS = -2587.94315574
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.49368706 eV
energy without entropy = -445.45039961 energy(sigma->0) = -445.47925791
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2296
total energy-change (2. order) :-0.2552353E-02 (-0.2500671E-03)
number of electron 326.0000069 magnetization
augmentation part 9.2159040 magnetization
Broyden mixing:
rms(total) = 0.37969E-01 rms(broyden)= 0.37491E-01
rms(prec ) = 0.42959E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1492
3.4037 2.4167 2.4167 0.9782 0.9782 1.0490 1.0490 0.6684 0.6684 0.7556
0.7556 0.6068 0.6068 0.4888 0.3954
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23600.42784982
-Hartree energ DENC = -38300.21198884
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.98214332
PAW double counting = 34720.59169052 -34051.04084868
entropy T*S EENTRO = -0.05397856
eigenvalues EBANDS = -2588.07298120
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.49623941 eV
energy without entropy = -445.44226086 energy(sigma->0) = -445.47824656
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.1983834E-03 (-0.7148605E-04)
number of electron 326.0000069 magnetization
augmentation part 9.2121077 magnetization
Broyden mixing:
rms(total) = 0.23300E-01 rms(broyden)= 0.23298E-01
rms(prec ) = 0.26498E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1598
3.6091 2.4451 2.4451 0.9692 0.9692 1.0920 1.0920 0.6706 0.6706 0.9487
0.9487 0.5892 0.5892 0.6298 0.4924 0.3952
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23600.42784982
-Hartree energ DENC = -38300.07431688
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.97976414
PAW double counting = 34716.32361664 -34046.77225700
entropy T*S EENTRO = -0.05172667
eigenvalues EBANDS = -2588.21124206
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.49643780 eV
energy without entropy = -445.44471113 energy(sigma->0) = -445.47919558
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.6255598E-03 (-0.2030933E-04)
number of electron 326.0000069 magnetization
augmentation part 9.2102400 magnetization
Broyden mixing:
rms(total) = 0.16672E-01 rms(broyden)= 0.16660E-01
rms(prec ) = 0.18963E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1842
3.9482 2.4721 2.4721 1.1527 1.1527 1.0769 1.0769 0.6693 0.6693 0.9375
0.9173 0.9173 0.6064 0.6064 0.3952 0.4936 0.5682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23600.42784982
-Hartree energ DENC = -38299.97474160
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.98072255
PAW double counting = 34720.54410599 -34050.99321462
entropy T*S EENTRO = -0.05071074
eigenvalues EBANDS = -2588.31294896
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.49706336 eV
energy without entropy = -445.44635262 energy(sigma->0) = -445.48015978
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) :-0.5242398E-03 (-0.8501330E-05)
number of electron 326.0000069 magnetization
augmentation part 9.2089628 magnetization
Broyden mixing:
rms(total) = 0.14233E-01 rms(broyden)= 0.14230E-01
rms(prec ) = 0.16276E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3059
4.9365 2.6802 2.6802 2.2354 1.0427 1.0427 1.0123 1.0123 1.0040 1.0040
0.6696 0.6696 0.8282 0.5953 0.5953 0.3953 0.4918 0.6102
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23600.42784982
-Hartree energ DENC = -38299.94458613
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.98495731
PAW double counting = 34727.39945065 -34057.84915964
entropy T*S EENTRO = -0.05040174
eigenvalues EBANDS = -2588.34757207
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.49758760 eV
energy without entropy = -445.44718586 energy(sigma->0) = -445.48078702
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1752
total energy-change (2. order) :-0.4257797E-03 (-0.1469724E-04)
number of electron 326.0000069 magnetization
augmentation part 9.2048687 magnetization
Broyden mixing:
rms(total) = 0.31783E-02 rms(broyden)= 0.29907E-02
rms(prec ) = 0.34236E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3270
5.8442 3.0213 2.4484 2.0413 1.0441 1.0441 0.9931 0.9931 0.6695 0.6695
1.0303 0.9489 0.9489 0.8217 0.5981 0.5981 0.3952 0.4925 0.6113
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23600.42784982
-Hartree energ DENC = -38299.79421738
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.98708854
PAW double counting = 34739.67114306 -34070.12228597
entropy T*S EENTRO = -0.04857498
eigenvalues EBANDS = -2588.50089066
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.49801338 eV
energy without entropy = -445.44943840 energy(sigma->0) = -445.48182172
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) :-0.1112782E-03 (-0.5100286E-05)
number of electron 326.0000068 magnetization
augmentation part 9.2039678 magnetization
Broyden mixing:
rms(total) = 0.15277E-02 rms(broyden)= 0.14724E-02
rms(prec ) = 0.15596E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2948
5.9614 3.0114 2.4192 2.0981 1.0921 1.0921 0.6695 0.6695 0.9541 0.9541
0.9778 0.9778 0.9325 0.9325 0.5973 0.5973 0.6119 0.3953 0.4930 0.4599
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23600.42784982
-Hartree energ DENC = -38299.75333826
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.98687047
PAW double counting = 34738.29289804 -34068.74486552
entropy T*S EENTRO = -0.04818390
eigenvalues EBANDS = -2588.54122951
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.49812466 eV
energy without entropy = -445.44994075 energy(sigma->0) = -445.48206336
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.2732284E-04 (-0.4307006E-06)
number of electron 326.0000068 magnetization
augmentation part 9.2036403 magnetization
Broyden mixing:
rms(total) = 0.16338E-02 rms(broyden)= 0.16225E-02
rms(prec ) = 0.17350E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3324
6.1330 3.0060 2.3632 2.1664 1.3802 1.3802 0.9792 0.9792 1.0528 1.0528
0.6697 0.6697 0.9495 0.9495 0.7770 0.7770 0.5973 0.5973 0.3953 0.4923
0.6124
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23600.42784982
-Hartree energ DENC = -38299.72762982
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.98646511
PAW double counting = 34737.16558299 -34067.61744077
entropy T*S EENTRO = -0.04796343
eigenvalues EBANDS = -2588.56689007
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.49815198 eV
energy without entropy = -445.45018855 energy(sigma->0) = -445.48216417
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1152
total energy-change (2. order) :-0.5359907E-04 (-0.8532000E-06)
number of electron 326.0000068 magnetization
augmentation part 9.2044450 magnetization
Broyden mixing:
rms(total) = 0.13072E-02 rms(broyden)= 0.12959E-02
rms(prec ) = 0.15141E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3901
7.0889 3.2101 2.3156 2.1210 1.6418 1.6418 1.0403 1.0403 1.0086 1.0086
0.6697 0.6697 0.9863 0.9863 0.9292 0.3953 0.5968 0.5968 0.7613 0.7613
0.4923 0.6194
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23600.42784982
-Hartree energ DENC = -38299.67132503
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.98569020
PAW double counting = 34735.09649682 -34065.54780228
entropy T*S EENTRO = -0.04831884
eigenvalues EBANDS = -2588.62267047
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.49820558 eV
energy without entropy = -445.44988674 energy(sigma->0) = -445.48209930
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1160
total energy-change (2. order) :-0.4555631E-04 (-0.1025567E-05)
number of electron 326.0000069 magnetization
augmentation part 9.2045951 magnetization
Broyden mixing:
rms(total) = 0.17056E-02 rms(broyden)= 0.17044E-02
rms(prec ) = 0.19410E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3868
7.1782 3.1974 2.4181 2.4181 1.6347 1.6347 1.0867 1.0867 0.9618 0.9618
1.0454 1.0454 0.6697 0.6697 0.8738 0.8189 0.8189 0.5970 0.5970 0.3953
0.4923 0.6813 0.6131
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23600.42784982
-Hartree energ DENC = -38299.60946333
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.98535877
PAW double counting = 34734.61024809 -34065.06144263
entropy T*S EENTRO = -0.04835323
eigenvalues EBANDS = -2588.68432283
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.49825113 eV
energy without entropy = -445.44989790 energy(sigma->0) = -445.48213339
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.9047151E-05 (-0.1481003E-06)
number of electron 326.0000069 magnetization
augmentation part 9.2045951 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23600.42784982
-Hartree energ DENC = -38299.58371234
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.98515871
PAW double counting = 34734.44933297 -34064.90065074
entropy T*S EENTRO = -0.04825744
eigenvalues EBANDS = -2588.70985536
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.49826018 eV
energy without entropy = -445.45000274 energy(sigma->0) = -445.48217437
--------------------------------------------------------------------------------------------------------
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 -89.7721 2 -89.7941 3 -89.7663 4 -89.7647 5 -89.9428
6 -89.9459 7 -89.6328 8 -90.1126 9 -89.6294 10 -90.1025
11 -90.2701 12 -89.7350 13 -89.7682 14 -89.7480 15 -89.8167
16 -89.8652 17 -89.8134 18 -89.7570 19 -90.1066 20 -89.7595
21 -90.1145 22 -89.7632 23 -89.8246 24 -89.7717 25 -89.7670
26 -89.9788 27 -89.9313 28 -89.5999 29 -90.1180 30 -89.6193
31 -90.1060 32 -89.7514 33 -89.7691 34 -89.7468 35 -89.8204
36 -89.8183 37 -90.0011 38 -89.7780 39 -90.1000 40 -89.7909
41 -90.1146 42 -90.4539 43 -76.2985 44 -76.6642 45 -76.9004
46 -76.8955 47 -76.6498 48 -76.3840 49 -76.8953 50 -76.8970
51 -76.4462 52 -76.6654 53 -76.8884 54 -76.8975 55 -76.6699
56 -76.5871 57 -76.9005 58 -76.8916 59 -39.8550 60 -40.2043
61 -40.2322 62 -39.8720 63 -40.1668 64 -40.2372 65 -40.2055
66 -40.1542 67 -39.8024 68 -40.2167 69 -40.2345 70 -39.8419
71 -40.2335 72 -40.2006 73 -38.2953 74 -68.9639 75 -80.7379
76 -79.8313 77 -80.5726 78 -79.9561 79 -78.2242 80 -79.9707
E-fermi : -0.8038 XC(G=0): -5.5302 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0983 2.00000
2 -24.5832 2.00000
3 -24.4381 2.00000
4 -23.7555 2.00000
5 -23.3814 2.00000
6 -22.5764 2.00000
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21 -20.3520 2.00000
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24 -12.2790 2.00000
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31 -10.5302 2.00000
32 -10.3332 2.00000
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34 -10.2134 2.00000
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133 -3.3794 2.00000
134 -3.3509 2.00000
135 -3.2856 2.00000
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138 -2.5661 2.00000
139 -2.5429 2.00000
140 -2.5025 2.00000
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144 -2.2893 2.00000
145 -2.2560 2.00000
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148 -2.2077 2.00000
149 -2.1606 2.00000
150 -2.1568 2.00000
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153 -1.9834 2.00000
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155 -1.8812 2.00000
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159 -1.5600 2.00000
160 -1.3660 2.00052
161 -1.0868 2.06243
162 -0.8796 1.59265
163 -0.7663 0.68852
164 -0.5651 -0.07060
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166 0.7112 -0.00000
167 0.7155 -0.00000
168 0.7842 -0.00000
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170 0.7982 -0.00000
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172 0.9937 -0.00000
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174 1.0728 -0.00000
175 1.1296 -0.00000
176 1.2854 -0.00000
177 1.2998 -0.00000
178 1.4484 -0.00000
179 1.6511 -0.00000
180 1.6694 -0.00000
181 1.7853 -0.00000
182 1.7911 -0.00000
183 2.1467 -0.00000
184 2.1610 -0.00000
185 2.2200 -0.00000
186 2.3028 -0.00000
187 2.3364 -0.00000
188 2.3672 -0.00000
189 2.4798 -0.00000
190 2.5275 -0.00000
191 2.5441 -0.00000
192 2.5654 -0.00000
193 2.5967 -0.00000
194 2.6457 -0.00000
195 2.6586 -0.00000
196 2.8915 -0.00000
197 2.8972 -0.00000
198 2.9537 -0.00000
199 3.0642 -0.00000
200 3.2088 -0.00000
201 3.2456 -0.00000
202 3.2668 -0.00000
203 3.2726 -0.00000
204 3.3047 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.0972 2.00000
2 -24.5824 2.00000
3 -24.4386 2.00000
4 -23.7546 2.00000
5 -23.3808 2.00000
6 -22.5754 2.00000
7 -21.4775 2.00000
8 -21.4756 2.00000
9 -21.4435 2.00000
10 -21.4426 2.00000
11 -21.3244 2.00000
12 -21.3028 2.00000
13 -20.7856 2.00000
14 -20.7848 2.00000
15 -20.7467 2.00000
16 -20.7436 2.00000
17 -20.7315 2.00000
18 -20.6665 2.00000
19 -20.6181 2.00000
20 -20.4933 2.00000
21 -20.4809 2.00000
22 -20.3239 2.00000
23 -15.4887 2.00000
24 -11.7506 2.00000
25 -11.7443 2.00000
26 -11.1223 2.00000
27 -11.1004 2.00000
28 -10.8892 2.00000
29 -10.8586 2.00000
30 -10.7447 2.00000
31 -10.7316 2.00000
32 -10.6441 2.00000
33 -10.5348 2.00000
34 -10.4496 2.00000
35 -10.4186 2.00000
36 -10.2584 2.00000
37 -10.2147 2.00000
38 -10.1987 2.00000
39 -10.1515 2.00000
40 -9.6481 2.00000
41 -9.6171 2.00000
42 -9.5789 2.00000
43 -9.4932 2.00000
44 -9.4683 2.00000
45 -9.3400 2.00000
46 -9.3175 2.00000
47 -9.3119 2.00000
48 -9.2231 2.00000
49 -9.1529 2.00000
50 -8.6132 2.00000
51 -8.5818 2.00000
52 -8.5396 2.00000
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55 -8.2809 2.00000
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70 -6.6072 2.00000
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139 -3.0203 2.00000
140 -3.0004 2.00000
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142 -2.9306 2.00000
143 -2.8159 2.00000
144 -2.7941 2.00000
145 -2.5778 2.00000
146 -2.5286 2.00000
147 -2.3874 2.00000
148 -2.3807 2.00000
149 -2.3143 2.00000
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152 -2.1388 2.00000
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k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
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3 -24.4377 2.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 29748.85109-35434.08253 29285.59357 72.81795 50.76750 85.01421
Hartree 34133.98160-29078.03498 33243.29863 25.52108 57.66554 66.20461
E(xc) -1328.15467 -1329.88110 -1327.73760 0.21795 -0.05609 -0.04224
Local -68135.77358 60245.63289-66757.84184 -101.89766 -113.67917 -156.36241
n-local 893.44245 906.67476 909.52005 -1.02755 -0.16206 2.26306
augment -23.31528 -20.38341 -23.80797 -0.00201 0.11135 1.01048
Kinetic 4561.27775 4547.18971 4509.97595 2.66365 4.62132 1.32281
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -5.1339787 -18.3279936 -16.4425496 -1.7066011 -0.7316140 -0.5894867
in kB -3.9108452 -13.9614810 -12.5252305 -1.3000157 -0.5573122 -0.4490457
external PRESSURE = -10.1325189 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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-.284E+02 -.128E+03 0.338E+02 0.328E+02 0.134E+03 -.352E+02 -.436E+01 -.658E+01 0.140E+01 0.128E-03 -.332E-02 -.663E-03
0.368E+02 -.817E+02 0.301E+02 -.420E+02 0.826E+02 -.344E+02 0.510E+01 -.853E+00 0.433E+01 0.294E-03 -.230E-02 0.553E-03
-.414E+02 0.110E+03 -.308E+02 0.467E+02 -.111E+03 0.354E+02 -.529E+01 0.879E+00 -.467E+01 -.418E-04 0.116E-02 -.774E-04
-.416E+02 0.110E+03 0.313E+02 0.469E+02 -.111E+03 -.360E+02 -.529E+01 0.861E+00 0.471E+01 -.793E-04 0.929E-03 0.616E-04
0.345E+02 -.854E+02 -.318E+02 -.396E+02 0.864E+02 0.363E+02 0.506E+01 -.975E+00 -.445E+01 0.365E-04 -.217E-02 0.451E-03
-.417E+02 0.110E+03 -.312E+02 0.470E+02 -.111E+03 0.359E+02 -.530E+01 0.839E+00 -.471E+01 -.804E-04 0.935E-03 -.235E-04
-.411E+02 0.109E+03 0.306E+02 0.464E+02 -.110E+03 -.352E+02 -.527E+01 0.830E+00 0.467E+01 -.102E-03 0.117E-02 0.923E-04
0.474E+01 -.465E+02 -.467E+01 -.458E+01 0.384E+02 0.425E+01 -.163E+00 0.777E+01 0.417E+00 -.512E-03 0.448E-02 0.629E-03
0.658E+02 -.572E+03 -.103E+03 -.730E+02 0.586E+03 0.106E+03 0.697E+01 -.139E+02 -.239E+01 -.590E-02 -.288E-02 0.356E-02
-.228E+03 -.796E+03 -.725E+02 0.272E+03 0.812E+03 0.627E+02 -.433E+02 -.159E+02 0.986E+01 0.128E-01 -.105E-01 0.744E-02
0.858E+02 -.820E+03 0.361E+03 -.949E+02 0.835E+03 -.404E+03 0.897E+01 -.148E+02 0.423E+02 -.857E-02 -.104E-01 -.133E-01
0.429E+02 -.801E+03 -.331E+03 -.547E+02 0.818E+03 0.375E+03 0.119E+02 -.170E+02 -.434E+02 0.541E-02 -.884E-02 0.173E-01
0.214E+03 -.744E+03 -.104E+02 -.248E+03 0.751E+03 0.220E+02 0.335E+02 -.712E+01 -.116E+02 -.126E-01 -.140E-01 -.828E-02
0.222E+02 -.808E+03 -.391E+02 -.234E+02 0.858E+03 0.418E+02 0.111E+01 -.497E+02 -.266E+01 -.140E-02 0.165E-01 0.204E-02
-.239E+03 -.785E+03 0.245E+03 0.263E+03 0.795E+03 -.253E+03 -.247E+02 -.104E+02 0.826E+01 0.114E-01 -.110E-01 -.300E-01
-----------------------------------------------------------------------------------------------
-.602E+02 0.591E+02 0.272E+02 -.114E-12 0.182E-11 -.284E-13 0.602E+02 -.588E+02 -.272E+02 -.352E-02 -.235E+00 -.164E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50772 7.79161 0.68518 0.002299 0.002830 0.001913
6.51112 9.75695 4.82182 0.006616 -0.007738 0.024884
0.76079 7.78724 2.09419 -0.003809 0.001456 0.002929
0.76200 9.71564 3.45232 -0.001577 -0.007878 -0.019559
6.57309 13.69279 4.75077 0.034138 0.005419 -0.022659
0.80978 13.62847 3.33320 -0.016516 -0.007654 -0.028931
6.53254 11.62662 0.69612 -0.012811 0.007064 -0.008525
6.47839 5.81590 4.79221 0.001984 0.003299 0.008444
0.77104 11.61902 2.10110 0.017707 0.011991 0.008710
0.73033 5.79873 3.40319 -0.002635 0.008203 -0.007956
2.65712 16.76406 5.60000 0.043077 0.148077 -0.130032
6.50981 7.79837 6.12279 0.000372 -0.006062 -0.014246
6.51815 9.72820 10.17243 -0.001750 -0.013654 0.016678
0.76397 7.82640 7.52010 -0.003438 -0.019866 0.004219
0.76737 9.81171 8.79804 0.013852 -0.039169 0.001681
6.52294 13.62839 10.28023 0.034609 0.026316 0.034210
0.81041 13.72974 8.96508 -0.048557 -0.159334 0.032616
6.52043 11.74572 6.10521 -0.002403 0.006005 0.009903
6.47885 5.79833 10.21600 0.001823 0.016830 0.010239
0.76528 11.81869 7.52391 0.015518 -0.081861 -0.017213
0.73320 5.82730 8.83045 -0.000416 0.002767 0.001808
2.67522 7.78603 0.68410 0.006024 0.006247 0.001644
2.67773 9.78359 4.82010 0.007538 0.035726 0.021526
4.59011 7.79548 2.09522 0.006781 -0.008754 -0.006923
4.59720 9.72480 3.45286 0.014509 -0.010092 -0.016787
2.74296 13.72537 4.70809 -0.011926 -0.066212 -0.053708
4.66514 13.63553 3.33471 -0.002671 -0.011514 0.012267
2.69829 11.59696 0.74001 0.033056 0.001223 -0.029237
2.64613 5.82231 4.79016 0.002921 -0.002263 0.000570
4.63014 11.62471 2.09480 0.012549 0.029522 0.055351
4.56239 5.80492 3.40296 0.006959 0.007319 -0.005261
2.67429 7.81219 6.11410 0.007059 -0.001272 -0.005193
2.67830 9.72503 10.17938 0.017035 -0.016145 0.015241
4.58893 7.80723 7.51468 0.010575 -0.000489 0.016733
4.59614 9.77970 8.80793 -0.002489 0.001434 -0.012754
2.70318 13.58099 10.33599 0.041932 0.025994 0.021992
4.58987 13.67512 8.93140 0.045735 0.039692 0.005702
2.67682 11.78597 6.10395 0.004241 0.012243 -0.007488
2.64771 5.79491 10.21702 0.004556 0.006445 0.012677
4.59685 11.76471 7.50533 -0.005134 0.019612 0.017857
4.56214 5.81375 8.82892 0.005577 0.005004 -0.002202
4.55255 16.71684 8.06432 -0.065749 0.122493 0.099363
2.81830 15.11081 5.55458 0.077874 0.029969 0.049204
0.84256 14.93796 2.28553 0.027682 -0.029379 0.015320
2.56368 4.52236 5.86273 -0.006614 0.002925 0.006867
0.64641 4.48896 2.34221 -0.002832 0.004409 0.001383
2.80051 14.90863 0.52618 0.017792 -0.025610 -0.010952
1.08973 15.19154 8.26942 -0.211733 0.100969 -0.085171
2.56205 4.48895 0.44476 -0.003640 -0.005897 -0.001647
0.64818 4.54084 7.74181 -0.006186 0.001565 -0.001096
6.61771 14.98484 5.77870 0.097555 0.048354 0.008553
4.71366 14.95657 2.30308 0.039863 -0.017151 0.016195
6.39407 4.51460 5.86355 -0.002865 0.000197 0.000113
4.47974 4.49596 2.34056 -0.005281 0.008350 0.000944
6.59296 14.94756 0.48550 0.040803 -0.015174 -0.042590
4.57427 15.08487 8.08037 -0.037448 -0.094013 0.006885
6.39512 4.49049 0.44211 -0.000750 0.007952 -0.003805
4.48020 4.52356 7.74469 -0.002273 0.002443 0.001668
0.08040 15.02356 1.62740 -0.041916 0.020752 -0.016139
7.15347 4.43420 6.51696 0.004165 -0.002905 0.001147
1.40367 4.39961 1.68897 0.005177 0.000368 0.001602
2.01925 15.04811 1.14704 -0.023660 0.015437 0.042232
0.38243 15.69773 7.82118 0.145699 0.059141 -0.059465
7.15235 4.40152 1.09535 0.003402 -0.001519 -0.000646
1.40965 4.44936 7.09211 0.004682 0.006168 -0.000155
7.16370 15.77771 5.57725 -0.034675 0.014873 0.047952
3.93675 15.04606 1.65941 -0.019193 0.018313 -0.017815
3.32434 4.43027 6.51254 0.005637 0.008072 0.004599
5.23711 4.40698 1.68731 0.002422 -0.001219 0.002998
5.82968 15.05510 1.13949 -0.012726 0.010910 0.017894
3.32015 4.40291 1.09748 0.002148 -0.004796 0.000752
5.24044 4.43791 7.09253 0.005310 -0.004311 0.000990
3.30337 19.15225 7.16456 -0.001392 -0.255838 -0.008568
3.39341 17.42115 7.02838 -0.212690 0.219129 0.225709
6.04771 17.18446 7.75169 -0.015707 0.003692 0.028934
2.33042 17.25098 4.10060 -0.088138 0.115306 -0.132263
4.18141 17.23544 9.52424 0.078749 -0.056656 0.218392
1.06447 16.89528 6.10028 0.166973 -0.054465 -0.071627
3.28184 20.10991 7.21680 -0.023013 0.300606 0.030617
4.38851 17.33152 5.30706 -0.190361 -0.524222 -0.329497
-----------------------------------------------------------------------------------
total drift: 0.066635 0.011345 0.049232
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.4982601811 eV
energy without entropy= -445.4500027398 energy(sigma->0) = -445.48217437
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.923 0.056 1.704
2 0.723 0.928 0.061 1.713
3 0.724 0.924 0.057 1.705
4 0.723 0.933 0.062 1.719
5 0.707 0.919 0.164 1.791
6 0.712 0.918 0.153 1.783
7 0.726 0.938 0.059 1.723
8 0.706 0.915 0.148 1.769
9 0.726 0.940 0.059 1.725
10 0.706 0.916 0.149 1.771
11 0.597 0.899 0.468 1.964
12 0.725 0.927 0.057 1.709
13 0.723 0.931 0.062 1.717
14 0.725 0.924 0.057 1.706
15 0.724 0.922 0.060 1.706
16 0.711 0.925 0.151 1.788
17 0.707 0.931 0.170 1.808
18 0.725 0.922 0.056 1.703
19 0.706 0.916 0.148 1.770
20 0.727 0.914 0.055 1.696
21 0.706 0.914 0.148 1.769
22 0.724 0.924 0.057 1.706
23 0.723 0.923 0.060 1.707
24 0.724 0.923 0.057 1.704
25 0.723 0.932 0.062 1.718
26 0.704 0.918 0.179 1.801
27 0.713 0.917 0.152 1.783
28 0.726 0.944 0.060 1.730
29 0.706 0.914 0.148 1.769
30 0.726 0.940 0.059 1.725
31 0.706 0.916 0.148 1.771
32 0.725 0.925 0.057 1.707
33 0.723 0.931 0.062 1.716
34 0.725 0.925 0.057 1.707
35 0.723 0.923 0.060 1.707
36 0.710 0.934 0.153 1.797
37 0.703 0.918 0.168 1.790
38 0.726 0.916 0.055 1.696
39 0.706 0.917 0.149 1.772
40 0.725 0.917 0.056 1.698
41 0.706 0.915 0.148 1.769
42 0.629 0.958 0.490 2.077
43 1.236 2.973 0.005 4.214
44 1.247 2.936 0.009 4.192
45 1.247 2.932 0.009 4.188
46 1.247 2.931 0.009 4.188
47 1.247 2.938 0.009 4.194
48 1.248 2.939 0.010 4.198
49 1.247 2.932 0.009 4.188
50 1.247 2.933 0.009 4.188
51 1.245 2.940 0.010 4.195
52 1.248 2.936 0.009 4.192
53 1.247 2.932 0.009 4.188
54 1.247 2.932 0.009 4.188
55 1.247 2.935 0.009 4.192
56 1.236 2.974 0.005 4.215
57 1.247 2.931 0.009 4.188
58 1.247 2.932 0.009 4.188
59 0.136 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 0.144
63 0.147 0.006 0.000 0.153
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.144 0.006 0.000 0.150
67 0.136 0.006 0.000 0.142
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.137 0.006 0.000 0.143
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.137 0.007 0.001 0.145
74 1.030 2.023 0.007 3.060
75 1.474 3.750 0.006 5.230
76 1.474 3.753 0.006 5.232
77 1.475 3.749 0.006 5.230
78 1.471 3.750 0.004 5.224
79 1.471 3.750 0.007 5.228
80 1.489 3.660 0.003 5.152
--------------------------------------------------
tot 61.83 110.36 5.02 177.22
total amount of memory used by VASP MPI-rank0 810218. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9203. 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): 795.627
User time (sec): 793.783
System time (sec): 1.844
Elapsed time (sec): 795.708
Maximum memory used (kb): 1596504.
Average memory used (kb): N/A
Minor page faults: 184525
Major page faults: 0
Voluntary context switches: 8718