iterations/neb0_image02_iter71_OUTCAR.out output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.20 00:04:36
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- 12 2.35 4 2.36 25 2.36 18 2.37
3 0.098 0.307 0.193- 4 2.36 1 2.38 22 2.38 10 2.38
4 0.098 0.383 0.318- 9 2.33 2 2.36 23 2.36 3 2.36
5 0.855 0.541 0.436- 51 1.66 6 2.36 27 2.36 18 2.39
6 0.103 0.537 0.308- 44 1.69 5 2.36 26 2.36 9 2.36
7 0.851 0.458 0.065- 13 2.34 16 2.36 9 2.36 30 2.36
8 0.845 0.229 0.442- 53 1.69 10 2.36 31 2.37 12 2.39
9 0.099 0.458 0.193- 4 2.33 6 2.36 28 2.36 7 2.36
10 0.095 0.228 0.314- 46 1.69 8 2.36 29 2.36 3 2.38
11 0.336 0.656 0.525- 76 1.59 78 1.62 43 1.62 74 1.69
12 0.849 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.849 0.384 0.939- 7 2.34 35 2.36 15 2.36 1 2.36
14 0.099 0.308 0.693- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.099 0.386 0.812- 13 2.36 14 2.36 33 2.36 20 2.37
16 0.851 0.537 0.949- 55 1.69 17 2.35 7 2.36 37 2.36
17 0.101 0.541 0.824- 48 1.66 16 2.35 36 2.36 20 2.40
18 0.850 0.464 0.563- 2 2.37 20 2.37 40 2.38 5 2.39
19 0.845 0.228 0.943- 57 1.69 41 2.36 21 2.36 1 2.38
20 0.099 0.465 0.693- 18 2.37 15 2.37 38 2.38 17 2.40
21 0.095 0.229 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.348 0.307 0.063- 33 2.36 3 2.38 24 2.38 39 2.38
23 0.349 0.385 0.444- 32 2.35 4 2.36 25 2.36 38 2.37
24 0.598 0.307 0.193- 25 2.36 22 2.38 1 2.38 31 2.38
25 0.599 0.383 0.318- 30 2.34 2 2.36 23 2.36 24 2.36
26 0.354 0.539 0.433- 43 1.65 6 2.36 27 2.36 38 2.38
27 0.606 0.538 0.308- 52 1.68 26 2.36 5 2.36 30 2.36
28 0.350 0.458 0.067- 33 2.34 36 2.35 9 2.36 30 2.36
29 0.345 0.229 0.442- 45 1.69 31 2.36 10 2.36 32 2.39
30 0.601 0.459 0.193- 25 2.34 7 2.36 27 2.36 28 2.36
31 0.595 0.228 0.314- 54 1.69 29 2.36 8 2.37 24 2.38
32 0.349 0.307 0.564- 23 2.35 14 2.37 34 2.37 29 2.39
33 0.349 0.383 0.939- 28 2.34 22 2.36 15 2.36 35 2.36
34 0.599 0.308 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 0.349 0.536 0.951- 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 2.38 20 2.38 26 2.38
39 0.345 0.228 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.600 0.464 0.692- 35 2.37 38 2.38 18 2.38 37 2.38
41 0.595 0.229 0.815- 58 1.69 39 2.36 19 2.36 34 2.39
42 0.600 0.658 0.744- 77 1.60 75 1.61 56 1.62 74 1.69
43 0.356 0.592 0.520- 11 1.62 26 1.65
44 0.111 0.590 0.212- 59 1.01 6 1.69
45 0.334 0.178 0.541- 68 1.01 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.362 0.589 0.047- 62 1.01 36 1.68
48 0.119 0.598 0.749- 63 0.97 17 1.66
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.084 0.178 0.715- 65 1.01 21 1.69
51 0.848 0.595 0.523- 66 0.98 5 1.66
52 0.614 0.590 0.212- 67 1.01 27 1.68
53 0.834 0.178 0.542- 60 1.01 8 1.69
54 0.584 0.177 0.216- 69 1.00 31 1.69
55 0.862 0.590 0.044- 70 1.01 16 1.69
56 0.593 0.594 0.744- 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 0.152- 44 1.01
60 0.933 0.175 0.602- 53 1.01
61 0.183 0.173 0.156- 46 1.00
62 0.262 0.594 0.106- 47 1.01
63 0.020 0.622 0.739- 48 0.97
64 0.933 0.173 0.101- 57 1.00
65 0.183 0.175 0.655- 50 1.01
66 0.940 0.621 0.518- 51 0.98
67 0.513 0.593 0.152- 52 1.01
68 0.433 0.175 0.602- 45 1.01
69 0.683 0.173 0.156- 54 1.00
70 0.762 0.594 0.105- 55 1.01
71 0.433 0.173 0.101- 49 1.00
72 0.683 0.175 0.655- 58 1.01
73 0.451 0.724 0.643- 74 1.04
74 0.458 0.683 0.639- 73 1.04 11 1.69 42 1.69
75 0.800 0.674 0.720- 42 1.61
76 0.379 0.680 0.393- 11 1.59
77 0.560 0.680 0.879- 42 1.60
78 0.129 0.668 0.542- 11 1.62
79 0.444 0.792 0.651- 80 1.63
80 0.576 0.785 0.534- 79 1.63
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)
0.848345270 0.307072240 0.063281240
0.848368780 0.385193280 0.444819930
0.098225490 0.306966220 0.193178360
0.098089910 0.383136140 0.318194180
0.854737100 0.540785310 0.435780390
0.102997350 0.537141020 0.307961460
0.850600070 0.458414190 0.064781850
0.844867620 0.229167950 0.442096980
0.099348130 0.458168440 0.193057000
0.094784740 0.228460850 0.314177960
0.335802210 0.656221800 0.525316460
0.848687660 0.307615010 0.564531150
0.849430470 0.383540150 0.938950100
0.098749410 0.307964180 0.693464360
0.099234160 0.385964110 0.812214700
0.851183960 0.537232250 0.949313860
0.100950760 0.541119790 0.824070560
0.849961300 0.463925630 0.562921860
0.844913040 0.228431500 0.942612530
0.098756560 0.464747190 0.693349520
0.095000730 0.229262340 0.814913720
0.348197260 0.306926330 0.063295350
0.348646440 0.384913090 0.444157680
0.598266050 0.307028760 0.193106610
0.598960840 0.383331150 0.317754320
0.354381910 0.538826070 0.432941370
0.606017700 0.537566880 0.308130350
0.349829350 0.457883630 0.066801670
0.344889750 0.229075870 0.441997460
0.601430200 0.458513260 0.192675170
0.594866440 0.228498490 0.314133820
0.348532300 0.307468520 0.564321690
0.348852440 0.383434870 0.939340300
0.598521750 0.307624940 0.693285610
0.599126420 0.385356220 0.812665870
0.349488660 0.536397550 0.951490970
0.598416900 0.538513880 0.825374310
0.348852540 0.463249000 0.563589370
0.344852960 0.228342370 0.942736000
0.599682120 0.463552990 0.692494600
0.594808040 0.229101550 0.814944500
0.599530970 0.657644820 0.743693380
0.356362100 0.592417930 0.519882820
0.111066540 0.589635320 0.212470220
0.334023080 0.177835030 0.541354840
0.083821620 0.176771360 0.216047130
0.362115730 0.588729950 0.046861730
0.118979760 0.597958850 0.749063760
0.333920650 0.176730250 0.041056920
0.084088960 0.178300030 0.714757670
0.848026300 0.594569670 0.522591720
0.613988820 0.589611600 0.211712910
0.833920430 0.177961540 0.541553600
0.583994150 0.176792330 0.216030050
0.861652650 0.589798780 0.044390370
0.592736810 0.593596000 0.744271330
0.833986160 0.176821630 0.040961940
0.583972340 0.178118290 0.714877930
0.011412540 0.593367820 0.152053800
0.933173120 0.174699340 0.601735160
0.182763180 0.173305710 0.155833310
0.261967990 0.593540410 0.106296360
0.020173040 0.621803110 0.738933530
0.932876570 0.173387460 0.101243790
0.183422550 0.174864490 0.654687530
0.940232380 0.621446440 0.518063570
0.512864590 0.593480450 0.152496140
0.433249670 0.174523830 0.601520440
0.682894910 0.173379180 0.155765830
0.761637330 0.593811560 0.104612170
0.432860410 0.173342610 0.101310790
0.683298610 0.174820560 0.654756290
0.450807500 0.723743400 0.642609320
0.458273490 0.682678360 0.638933990
0.800201180 0.673655060 0.719618410
0.378540600 0.680320250 0.392862360
0.560155010 0.679700510 0.878870140
0.129087350 0.668152700 0.541675130
0.444190080 0.792287850 0.650787730
0.576118650 0.784694820 0.533782100
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)
0.84834527 0.30707224 0.06328124
0.84836878 0.38519328 0.44481993
0.09822549 0.30696622 0.19317836
0.09808991 0.38313614 0.31819418
0.85473710 0.54078531 0.43578039
0.10299735 0.53714102 0.30796146
0.85060007 0.45841419 0.06478185
0.84486762 0.22916795 0.44209698
0.09934813 0.45816844 0.19305700
0.09478474 0.22846085 0.31417796
0.33580221 0.65622180 0.52531646
0.84868766 0.30761501 0.56453115
0.84943047 0.38354015 0.93895010
0.09874941 0.30796418 0.69346436
0.09923416 0.38596411 0.81221470
0.85118396 0.53723225 0.94931386
0.10095076 0.54111979 0.82407056
0.84996130 0.46392563 0.56292186
0.84491304 0.22843150 0.94261253
0.09875656 0.46474719 0.69334952
0.09500073 0.22926234 0.81491372
0.34819726 0.30692633 0.06329535
0.34864644 0.38491309 0.44415768
0.59826605 0.30702876 0.19310661
0.59896084 0.38333115 0.31775432
0.35438191 0.53882607 0.43294137
0.60601770 0.53756688 0.30813035
0.34982935 0.45788363 0.06680167
0.34488975 0.22907587 0.44199746
0.60143020 0.45851326 0.19267517
0.59486644 0.22849849 0.31413382
0.34853230 0.30746852 0.56432169
0.34885244 0.38343487 0.93934030
0.59852175 0.30762494 0.69328561
0.59912642 0.38535622 0.81266587
0.34948866 0.53639755 0.95149097
0.59841690 0.53851388 0.82537431
0.34885254 0.46324900 0.56358937
0.34485296 0.22834237 0.94273600
0.59968212 0.46355299 0.69249460
0.59480804 0.22910155 0.81494450
0.59953097 0.65764482 0.74369338
0.35636210 0.59241793 0.51988282
0.11106654 0.58963532 0.21247022
0.33402308 0.17783503 0.54135484
0.08382162 0.17677136 0.21604713
0.36211573 0.58872995 0.04686173
0.11897976 0.59795885 0.74906376
0.33392065 0.17673025 0.04105692
0.08408896 0.17830003 0.71475767
0.84802630 0.59456967 0.52259172
0.61398882 0.58961160 0.21171291
0.83392043 0.17796154 0.54155360
0.58399415 0.17679233 0.21603005
0.86165265 0.58979878 0.04439037
0.59273681 0.59359600 0.74427133
0.83398616 0.17682163 0.04096194
0.58397234 0.17811829 0.71487793
0.01141254 0.59336782 0.15205380
0.93317312 0.17469934 0.60173516
0.18276318 0.17330571 0.15583331
0.26196799 0.59354041 0.10629636
0.02017304 0.62180311 0.73893353
0.93287657 0.17338746 0.10124379
0.18342255 0.17486449 0.65468753
0.94023238 0.62144644 0.51806357
0.51286459 0.59348045 0.15249614
0.43324967 0.17452383 0.60152044
0.68289491 0.17337918 0.15576583
0.76163733 0.59381156 0.10461217
0.43286041 0.17334261 0.10131079
0.68329861 0.17482056 0.65475629
0.45080750 0.72374340 0.64260932
0.45827349 0.68267836 0.63893399
0.80020118 0.67365506 0.71961841
0.37854060 0.68032025 0.39286236
0.56015501 0.67970051 0.87887014
0.12908735 0.66815270 0.54167513
0.44419008 0.79228785 0.65078773
0.57611865 0.78469482 0.53378210
position of ions in cartesian coordinates (Angst):
6.50095464 7.77697296 0.68579525
6.50113480 9.75548205 4.82062923
0.75271175 7.77428788 2.09352411
0.75167279 9.70338251 3.44835306
6.54993587 13.69603692 4.72266539
0.78927899 13.60374090 3.33745841
6.51823340 11.60988946 0.70205775
6.47430506 5.80395334 4.79111992
0.76131466 11.60366555 2.09220890
0.72634494 5.78604518 3.40482824
2.57328592 16.61960455 5.69299106
6.50357841 7.79071927 6.11797085
6.50927063 9.71361455 10.17564636
0.75672660 7.79956242 7.51525357
0.76044129 9.77500424 8.80218188
6.52270780 13.60605141 10.28796112
0.77359577 13.70450803 8.93066692
6.51333844 11.74947329 6.10053056
6.47465312 5.78530186 10.21533707
0.75678139 11.77028028 7.51400902
0.72800009 5.80634388 8.83143186
2.66827042 7.77327762 0.68594816
2.67171253 9.74838590 4.81345226
4.58457257 7.77587178 2.09274654
4.58989681 9.70832137 3.44358618
2.71566401 13.64641681 4.69189819
4.64397424 13.61452632 3.33928872
2.68077729 11.59645239 0.72394707
2.64292464 5.80162130 4.79004139
4.60881977 11.61239853 2.08807091
4.55852102 5.78699846 3.40434988
2.67083787 7.78700923 6.11570088
2.67329113 9.71094820 10.17987506
4.58653202 7.79097076 7.51331641
4.59116567 9.75960870 8.80707133
2.67816655 13.58491163 10.31155503
4.58572855 13.63851023 8.94479599
2.67329190 11.73233682 6.10776454
2.64264272 5.78304453 10.21667514
4.59542405 11.74003574 7.50474403
4.55807349 5.80227168 8.83176543
4.59426578 16.65564424 8.05959852
2.73083841 15.00369498 5.63410529
0.85111400 14.93322204 2.30259502
2.55965226 4.50388554 5.86680315
0.64233346 4.47694682 2.34135892
2.77492905 14.91029246 0.50785275
0.91175380 15.14402543 8.11779872
2.55886733 4.47590566 0.44494452
0.64438211 4.51566222 7.74601471
6.49851034 15.05819038 5.66346234
4.70505773 14.93262130 2.29438785
6.39041565 4.50708955 5.86895717
4.47520557 4.47747791 2.34117382
6.60293042 14.93736186 0.48106998
4.54220145 15.03353102 8.06586191
6.39091934 4.47821997 0.44391519
4.47503844 4.51105944 7.74731800
0.08745544 15.02775208 1.64784656
7.15099894 4.42447042 6.52116038
1.40053252 4.38917507 1.68880610
2.00748690 15.03212313 1.15196129
0.15458802 15.74790992 8.00801479
7.14872644 4.39124549 1.09720528
1.40558534 4.42865305 7.09501898
7.20509475 15.73887683 5.61438960
3.93013264 15.03060457 1.65264032
3.32003555 4.42002542 6.51883340
5.23309198 4.39103579 1.68807480
5.83650302 15.03899033 1.13370929
3.31705261 4.39010961 1.09793137
5.23618558 4.42754047 7.09576415
3.45458295 18.32967010 6.96412428
3.51179558 17.28964868 6.92429377
6.13202166 17.06112278 7.79869181
2.90079447 17.22992672 4.25755154
4.29252386 17.21423106 9.52454421
0.98920927 16.92176891 5.87027422
3.40387300 20.06564055 7.05275583
4.41485483 19.87333795 5.78473540
--------------------------------------------------------------------------------------------------------
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 810213. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9198. 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 2347
Maximum index for augmentation-charges 4214 (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) : 0.2096762E+04 (-0.1159977E+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 = 22044.94936246
-Hartree energ DENC = -36227.64889614
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.79222605
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.02354346
eigenvalues EBANDS = -530.44118632
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2096.76240240 eV
energy without entropy = 2096.73885894 energy(sigma->0) = 2096.75455458
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.2236159E+04 (-0.2149290E+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 = 22044.94936246
-Hartree energ DENC = -36227.64889614
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.79222605
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00344940
eigenvalues EBANDS = -2766.57970126
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.39620660 eV
energy without entropy = -139.39965600 energy(sigma->0) = -139.39735640
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.3223244E+03 (-0.3186823E+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 = 22044.94936246
-Hartree energ DENC = -36227.64889614
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.79222605
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.02604939
eigenvalues EBANDS = -3088.92672064
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -461.72062599 eV
energy without entropy = -461.74667538 energy(sigma->0) = -461.72930912
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.1371972E+02 (-0.1341703E+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 = 22044.94936246
-Hartree energ DENC = -36227.64889614
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.79222605
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01538286
eigenvalues EBANDS = -3102.60501269
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.44035029 eV
energy without entropy = -475.42496743 energy(sigma->0) = -475.43522267
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2116
total energy-change (2. order) :-0.5487930E+00 (-0.5484445E+00)
number of electron 325.9999608 magnetization
augmentation part 12.3582289 magnetization
Broyden mixing:
rms(total) = 0.43447E+01 rms(broyden)= 0.43416E+01
rms(prec ) = 0.45513E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22044.94936246
-Hartree energ DENC = -36227.64889614
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.79222605
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02001301
eigenvalues EBANDS = -3103.14917557
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.98914332 eV
energy without entropy = -475.96913031 energy(sigma->0) = -475.98247231
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) : 0.1844748E+02 (-0.1992486E+02)
number of electron 325.9999692 magnetization
augmentation part 7.8822529 magnetization
Broyden mixing:
rms(total) = 0.41204E+01 rms(broyden)= 0.41185E+01
rms(prec ) = 0.45196E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5385
0.5385
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22044.94936246
-Hartree energ DENC = -36613.83437346
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.15797697
PAW double counting = 19966.16511317 -19297.80954639
entropy T*S EENTRO = 0.02293615
eigenvalues EBANDS = -2719.07500670
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -457.54166359 eV
energy without entropy = -457.56459973 energy(sigma->0) = -457.54930897
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1760
total energy-change (2. order) : 0.5604222E+01 (-0.4199524E+01)
number of electron 325.9999646 magnetization
augmentation part 9.6039541 magnetization
Broyden mixing:
rms(total) = 0.21963E+01 rms(broyden)= 0.21937E+01
rms(prec ) = 0.23368E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7626
1.1619 0.3634
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22044.94936246
-Hartree energ DENC = -36653.36069668
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.55602511
PAW double counting = 23589.03016360 -22918.63158270
entropy T*S EENTRO = -0.02083488
eigenvalues EBANDS = -2674.34175310
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -451.93744197 eV
energy without entropy = -451.91660709 energy(sigma->0) = -451.93049701
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) : 0.6550238E+01 (-0.9935411E+00)
number of electron 325.9999664 magnetization
augmentation part 9.1496494 magnetization
Broyden mixing:
rms(total) = 0.11007E+01 rms(broyden)= 0.10933E+01
rms(prec ) = 0.11241E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8900
1.4008 0.9060 0.3634
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22044.94936246
-Hartree energ DENC = -36697.77249050
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.39666002
PAW double counting = 29110.26851053 -28440.81531001
entropy T*S EENTRO = -0.02239723
eigenvalues EBANDS = -2627.27341379
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.38720430 eV
energy without entropy = -445.36480707 energy(sigma->0) = -445.37973856
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) : 0.6536018E+00 (-0.4440858E+00)
number of electron 325.9999672 magnetization
augmentation part 9.1544285 magnetization
Broyden mixing:
rms(total) = 0.67440E+00 rms(broyden)= 0.67212E+00
rms(prec ) = 0.69199E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9331
1.7126 0.3685 0.8257 0.8257
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22044.94936246
-Hartree energ DENC = -36724.48718478
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.42620326
PAW double counting = 32349.70584365 -31680.46344359
entropy T*S EENTRO = -0.01944150
eigenvalues EBANDS = -2602.72681619
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.73360248 eV
energy without entropy = -444.71416097 energy(sigma->0) = -444.72712198
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2120
total energy-change (2. order) : 0.3162116E+00 (-0.8272285E-01)
number of electron 325.9999668 magnetization
augmentation part 9.1459548 magnetization
Broyden mixing:
rms(total) = 0.31595E+00 rms(broyden)= 0.31474E+00
rms(prec ) = 0.32458E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0828
2.2578 1.0983 1.0983 0.3665 0.5933
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22044.94936246
-Hartree energ DENC = -36743.00549434
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.40888619
PAW double counting = 33987.32779617 -33318.11389328
entropy T*S EENTRO = -0.01974193
eigenvalues EBANDS = -2585.84618032
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41739084 eV
energy without entropy = -444.39764891 energy(sigma->0) = -444.41081020
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) : 0.2887932E-01 (-0.3087630E-01)
number of electron 325.9999668 magnetization
augmentation part 9.1680757 magnetization
Broyden mixing:
rms(total) = 0.99581E-01 rms(broyden)= 0.98920E-01
rms(prec ) = 0.11118E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0787
2.2690 1.3597 0.3664 0.9239 0.9239 0.6294
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22044.94936246
-Hartree energ DENC = -36759.56366503
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.08450555
PAW double counting = 35160.03155033 -34490.67081721
entropy T*S EENTRO = -0.02571610
eigenvalues EBANDS = -2571.07560572
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.38851152 eV
energy without entropy = -444.36279542 energy(sigma->0) = -444.37993949
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) :-0.3732881E-02 (-0.1255442E-01)
number of electron 325.9999671 magnetization
augmentation part 9.0802676 magnetization
Broyden mixing:
rms(total) = 0.15379E+00 rms(broyden)= 0.15278E+00
rms(prec ) = 0.16385E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1092
2.1643 2.1643 0.3658 0.8302 0.8302 0.7810 0.6283
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22044.94936246
-Hartree energ DENC = -36758.72328316
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.22101353
PAW double counting = 35130.82722643 -34461.38585129
entropy T*S EENTRO = -0.02542115
eigenvalues EBANDS = -2572.13716543
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39224440 eV
energy without entropy = -444.36682325 energy(sigma->0) = -444.38377068
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) : 0.4008547E-02 (-0.1894258E-01)
number of electron 325.9999667 magnetization
augmentation part 9.1861671 magnetization
Broyden mixing:
rms(total) = 0.10415E+00 rms(broyden)= 0.10241E+00
rms(prec ) = 0.11518E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1176
2.3395 2.3395 0.9797 0.9797 0.8776 0.6382 0.3645 0.4225
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22044.94936246
-Hartree energ DENC = -36759.59149236
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.21871290
PAW double counting = 34997.70020056 -34328.13897475
entropy T*S EENTRO = -0.02870861
eigenvalues EBANDS = -2571.37921025
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.38823585 eV
energy without entropy = -444.35952725 energy(sigma->0) = -444.37866632
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) : 0.4623904E-02 (-0.1012920E-02)
number of electron 325.9999669 magnetization
augmentation part 9.1588359 magnetization
Broyden mixing:
rms(total) = 0.21540E-01 rms(broyden)= 0.20673E-01
rms(prec ) = 0.24691E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1180
2.3241 2.3069 1.3629 0.9188 0.9188 0.7919 0.6504 0.3646 0.4238
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22044.94936246
-Hartree energ DENC = -36759.29939115
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.26812804
PAW double counting = 34925.89821158 -34256.32152424
entropy T*S EENTRO = -0.01880883
eigenvalues EBANDS = -2571.74146402
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.38361195 eV
energy without entropy = -444.36480312 energy(sigma->0) = -444.37734234
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.4496295E-02 (-0.2553889E-03)
number of electron 325.9999669 magnetization
augmentation part 9.1516093 magnetization
Broyden mixing:
rms(total) = 0.11144E-01 rms(broyden)= 0.10967E-01
rms(prec ) = 0.14365E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1323
2.5806 2.0734 1.4922 0.9941 0.9941 1.0215 0.6879 0.6879 0.3646 0.4265
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22044.94936246
-Hartree energ DENC = -36760.62679696
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.36120659
PAW double counting = 34952.29200475 -34282.73303993
entropy T*S EENTRO = -0.01910656
eigenvalues EBANDS = -2570.49361280
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.38810825 eV
energy without entropy = -444.36900168 energy(sigma->0) = -444.38173939
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) :-0.2655459E-02 (-0.1415114E-03)
number of electron 325.9999669 magnetization
augmentation part 9.1454183 magnetization
Broyden mixing:
rms(total) = 0.66031E-02 rms(broyden)= 0.64866E-02
rms(prec ) = 0.90290E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1916
2.7496 2.2429 2.1034 0.8793 0.8793 0.9691 0.9691 0.8732 0.6521 0.3646
0.4254
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22044.94936246
-Hartree energ DENC = -36761.36606251
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.40156847
PAW double counting = 34955.51233677 -34285.95035549
entropy T*S EENTRO = -0.01936092
eigenvalues EBANDS = -2569.80012669
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39076370 eV
energy without entropy = -444.37140279 energy(sigma->0) = -444.38431007
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.2554539E-02 (-0.4678108E-04)
number of electron 325.9999669 magnetization
augmentation part 9.1439484 magnetization
Broyden mixing:
rms(total) = 0.52592E-02 rms(broyden)= 0.52197E-02
rms(prec ) = 0.67905E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2431
3.0778 2.4218 2.1431 1.0057 1.0057 1.0587 0.9981 0.9981 0.7569 0.6600
0.3646 0.4267
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22044.94936246
-Hartree energ DENC = -36761.83035942
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.41393603
PAW double counting = 34936.44082533 -34266.88063242
entropy T*S EENTRO = -0.01956584
eigenvalues EBANDS = -2569.34875860
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39331824 eV
energy without entropy = -444.37375241 energy(sigma->0) = -444.38679630
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) :-0.2063083E-02 (-0.4831129E-04)
number of electron 325.9999669 magnetization
augmentation part 9.1443971 magnetization
Broyden mixing:
rms(total) = 0.62750E-02 rms(broyden)= 0.62527E-02
rms(prec ) = 0.70873E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2482
3.4435 2.4791 2.1673 1.1721 1.1721 0.9818 0.9818 0.7981 0.7981 0.7867
0.6554 0.3646 0.4259
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22044.94936246
-Hartree energ DENC = -36762.04942438
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.41082647
PAW double counting = 34925.96680694 -34256.40570485
entropy T*S EENTRO = -0.01977411
eigenvalues EBANDS = -2569.12934808
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39538133 eV
energy without entropy = -444.37560721 energy(sigma->0) = -444.38878996
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) :-0.1585793E-02 (-0.2568658E-04)
number of electron 325.9999669 magnetization
augmentation part 9.1467700 magnetization
Broyden mixing:
rms(total) = 0.38244E-02 rms(broyden)= 0.38222E-02
rms(prec ) = 0.42920E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3182
3.7701 2.4765 2.4765 1.3203 1.3203 1.0498 1.0498 0.9403 0.9403 0.8315
0.8315 0.6564 0.3646 0.4263
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22044.94936246
-Hartree energ DENC = -36762.27868090
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.40980280
PAW double counting = 34922.58535189 -34253.02223030
entropy T*S EENTRO = -0.01965706
eigenvalues EBANDS = -2568.90279022
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39696712 eV
energy without entropy = -444.37731006 energy(sigma->0) = -444.39041477
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) :-0.1077562E-02 (-0.1352175E-04)
number of electron 325.9999669 magnetization
augmentation part 9.1480965 magnetization
Broyden mixing:
rms(total) = 0.17553E-02 rms(broyden)= 0.17280E-02
rms(prec ) = 0.20479E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4537
5.4230 2.7004 2.5901 1.6144 1.2628 1.2628 0.9790 0.9790 0.9178 0.9178
0.9439 0.7653 0.6581 0.3646 0.4263
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22044.94936246
-Hartree energ DENC = -36762.51486908
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.41085800
PAW double counting = 34929.58968630 -34260.02462379
entropy T*S EENTRO = -0.01949074
eigenvalues EBANDS = -2568.67084204
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39804468 eV
energy without entropy = -444.37855394 energy(sigma->0) = -444.39154777
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) :-0.5358660E-03 (-0.7538733E-05)
number of electron 325.9999669 magnetization
augmentation part 9.1480198 magnetization
Broyden mixing:
rms(total) = 0.23957E-02 rms(broyden)= 0.23903E-02
rms(prec ) = 0.26240E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4449
5.6711 2.8089 2.5312 1.8433 1.0465 1.0465 1.1634 1.1634 0.9908 0.9908
0.3646 0.9547 0.4263 0.6549 0.7307 0.7307
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22044.94936246
-Hartree energ DENC = -36762.70804341
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.41396949
PAW double counting = 34935.38785917 -34265.82389431
entropy T*S EENTRO = -0.01944319
eigenvalues EBANDS = -2568.48026496
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39858055 eV
energy without entropy = -444.37913735 energy(sigma->0) = -444.39209948
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1240
total energy-change (2. order) :-0.1089547E-03 (-0.1147081E-05)
number of electron 325.9999669 magnetization
augmentation part 9.1476529 magnetization
Broyden mixing:
rms(total) = 0.16253E-02 rms(broyden)= 0.16248E-02
rms(prec ) = 0.17865E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4640
5.8517 2.8453 2.3774 2.0480 1.2832 1.2832 1.0004 1.0004 1.1138 1.1138
0.9339 0.9339 0.3646 0.8805 0.7735 0.6574 0.4263
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22044.94936246
-Hartree energ DENC = -36762.70612391
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.41206908
PAW double counting = 34934.91359161 -34265.34970128
entropy T*S EENTRO = -0.01947957
eigenvalues EBANDS = -2568.48028210
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39868950 eV
energy without entropy = -444.37920993 energy(sigma->0) = -444.39219631
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1312
total energy-change (2. order) :-0.9976154E-04 (-0.1781499E-05)
number of electron 325.9999669 magnetization
augmentation part 9.1472931 magnetization
Broyden mixing:
rms(total) = 0.63689E-03 rms(broyden)= 0.62419E-03
rms(prec ) = 0.68826E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4723
6.1274 2.9606 2.2654 2.2654 1.2393 1.2393 1.3104 1.3104 1.0025 1.0025
0.3646 0.9604 0.9604 0.4263 0.8974 0.6571 0.7562 0.7562
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22044.94936246
-Hartree energ DENC = -36762.70892190
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.41064459
PAW double counting = 34933.70408848 -34264.14054744
entropy T*S EENTRO = -0.01954399
eigenvalues EBANDS = -2568.47574566
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39878926 eV
energy without entropy = -444.37924527 energy(sigma->0) = -444.39227460
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1080
total energy-change (2. order) :-0.5640290E-04 (-0.3545234E-06)
number of electron 325.9999669 magnetization
augmentation part 9.1473165 magnetization
Broyden mixing:
rms(total) = 0.40127E-03 rms(broyden)= 0.40042E-03
rms(prec ) = 0.45174E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5308
6.8409 3.1749 2.5104 2.5104 1.2174 1.2174 1.4420 1.2135 1.2135 0.9778
0.9778 0.3646 0.4263 0.8942 0.8942 0.9997 0.6571 0.7766 0.7766
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22044.94936246
-Hartree energ DENC = -36762.73383127
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.41071393
PAW double counting = 34933.66908847 -34264.10535775
entropy T*S EENTRO = -0.01954473
eigenvalues EBANDS = -2568.45115099
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39884567 eV
energy without entropy = -444.37930094 energy(sigma->0) = -444.39233076
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1216
total energy-change (2. order) :-0.5270111E-04 (-0.6135305E-06)
number of electron 325.9999669 magnetization
augmentation part 9.1470887 magnetization
Broyden mixing:
rms(total) = 0.33894E-03 rms(broyden)= 0.33567E-03
rms(prec ) = 0.37459E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5341
7.1025 3.2941 2.4488 2.4488 1.6617 1.1899 1.1899 1.2585 1.2585 1.0028
1.0028 0.3646 0.4263 0.9910 0.9910 0.6573 0.8828 0.8828 0.7668 0.8610
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22044.94936246
-Hartree energ DENC = -36762.77145653
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.41180938
PAW double counting = 34934.41515091 -34264.85146931
entropy T*S EENTRO = -0.01956516
eigenvalues EBANDS = -2568.41460432
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39889837 eV
energy without entropy = -444.37933320 energy(sigma->0) = -444.39237665
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.1310630E-04 (-0.1089749E-06)
number of electron 325.9999669 magnetization
augmentation part 9.1471399 magnetization
Broyden mixing:
rms(total) = 0.17466E-03 rms(broyden)= 0.17417E-03
rms(prec ) = 0.19545E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5571
7.2170 3.3812 2.7300 2.2850 1.8157 1.2959 1.2959 1.4353 1.4353 0.9872
0.9872 0.3646 0.4263 1.0287 0.9923 0.9923 0.9268 0.9268 0.6572 0.7593
0.7593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22044.94936246
-Hartree energ DENC = -36762.78007426
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.41193102
PAW double counting = 34934.46285866 -34264.89946444
entropy T*S EENTRO = -0.01955499
eigenvalues EBANDS = -2568.40584414
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39891147 eV
energy without entropy = -444.37935649 energy(sigma->0) = -444.39239314
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1056
total energy-change (2. order) :-0.1893207E-04 (-0.2446261E-06)
number of electron 325.9999669 magnetization
augmentation part 9.1471424 magnetization
Broyden mixing:
rms(total) = 0.32621E-03 rms(broyden)= 0.32599E-03
rms(prec ) = 0.34269E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5567
7.3465 3.6190 2.7521 2.3072 1.7306 1.7306 1.1227 1.1227 1.3677 1.3677
0.3646 0.4263 0.9947 0.9947 1.0847 0.9633 0.9633 0.6572 0.8821 0.8821
0.7835 0.7835
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22044.94936246
-Hartree energ DENC = -36762.79265223
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.41225168
PAW double counting = 34934.37959714 -34264.81632246
entropy T*S EENTRO = -0.01955063
eigenvalues EBANDS = -2568.39349058
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39893041 eV
energy without entropy = -444.37937978 energy(sigma->0) = -444.39241353
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.5410428E-05 (-0.1051915E-06)
number of electron 325.9999669 magnetization
augmentation part 9.1471424 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22044.94936246
-Hartree energ DENC = -36762.79799904
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.41229312
PAW double counting = 34934.40582061 -34264.84228208
entropy T*S EENTRO = -0.01954977
eigenvalues EBANDS = -2568.38845532
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39893582 eV
energy without entropy = -444.37938605 energy(sigma->0) = -444.39241923
--------------------------------------------------------------------------------------------------------
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 -89.5830 2 -89.6263 3 -89.5812 4 -89.5945 5 -89.7150
6 -89.7371 7 -89.4582 8 -89.9290 9 -89.4574 10 -89.9208
11 -90.5456 12 -89.5577 13 -89.6000 14 -89.5649 15 -89.6412
16 -89.7194 17 -89.7234 18 -89.5663 19 -89.9207 20 -89.5782
21 -89.9305 22 -89.5800 23 -89.6353 24 -89.5825 25 -89.5955
26 -89.8604 27 -89.7064 28 -89.4328 29 -89.9289 30 -89.4500
31 -89.9218 32 -89.5608 33 -89.5983 34 -89.5610 35 -89.6395
36 -89.6691 37 -89.8430 38 -89.5922 39 -89.9190 40 -89.5995
41 -89.9270 42 -90.4866 43 -76.5729 44 -76.5836 45 -76.7214
46 -76.7262 47 -76.5095 48 -76.3269 49 -76.7256 50 -76.7247
51 -76.2824 52 -76.5297 53 -76.7203 54 -76.7263 55 -76.5640
56 -76.5396 57 -76.7267 58 -76.7196 59 -39.7910 60 -40.0318
61 -40.0628 62 -39.7387 63 -40.2714 64 -40.0613 65 -40.0325
66 -40.1160 67 -39.7091 68 -40.0354 69 -40.0628 70 -39.7305
71 -40.0614 72 -40.0291 73 -38.5618 74 -68.3815 75 -80.8363
76 -80.5859 77 -80.5954 78 -81.0378 79 -79.9594 80 -79.6829
E-fermi : -0.5515 XC(G=0): -5.5574 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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200 3.4063 -0.00000
201 3.4317 -0.00000
202 3.4356 -0.00000
203 3.4516 -0.00000
204 3.4568 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.3023 2.00000
2 -25.1682 2.00000
3 -24.6493 2.00000
4 -24.6008 2.00000
5 -24.1021 2.00000
6 -21.3045 2.00000
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10 -21.1917 2.00000
11 -21.1633 2.00000
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14 -20.6395 2.00000
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18 -20.5708 2.00000
19 -20.5695 2.00000
20 -20.5337 2.00000
21 -20.3819 2.00000
22 -20.3473 2.00000
23 -16.4277 2.00000
24 -11.5876 2.00000
25 -11.5783 2.00000
26 -10.9907 2.00000
27 -10.9463 2.00000
28 -10.7834 2.00000
29 -10.6927 2.00000
30 -10.5859 2.00000
31 -10.5699 2.00000
32 -10.5420 2.00000
33 -10.4038 2.00000
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35 -10.2673 2.00000
36 -10.1306 2.00000
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39 -9.9984 2.00000
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70 -6.6255 2.00000
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100 -4.8452 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 -24.6496 2.00000
4 -24.6010 2.00000
5 -24.1018 2.00000
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k-point 4 : 0.5000 0.0000 0.5000
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ 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 28003.72232-33465.13347 27506.29490 95.46817 -106.26422 -151.73596
Hartree 32438.88192-27195.77977 31519.68773 83.88906 -106.28223 -94.92675
E(xc) -1327.95985 -1329.54736 -1327.36896 0.08886 0.00408 -0.19917
Local -64692.88102 56382.90590-63252.44818 -192.53215 216.45687 222.99347
n-local 896.85506 907.44642 909.53023 -2.41817 1.51045 0.08361
augment -25.89354 -17.40352 -26.40890 1.24370 -0.77416 5.23379
Kinetic 4559.49009 4555.63055 4506.36503 13.97945 -5.24923 17.13327
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2283508 -17.3245972 -19.7914903 -0.2810926 -0.5984486 -1.4177417
in kB -2.4592194 -13.1971365 -15.0763102 -0.2141243 -0.4558725 -1.0799749
external PRESSURE = -10.2442220 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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0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
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length of vectors
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-.412E+02 0.108E+03 0.305E+02 0.465E+02 -.109E+03 -.352E+02 -.527E+01 0.813E+00 0.466E+01 -.703E-04 0.742E-04 0.109E-03
0.128E+02 -.141E+03 -.133E+02 -.131E+02 0.148E+03 0.136E+02 0.353E+00 -.668E+01 -.244E+00 -.491E-05 -.377E-04 0.391E-04
0.179E+02 -.484E+03 -.231E+02 -.183E+02 0.481E+03 0.238E+02 0.467E+00 0.327E+01 -.660E+00 0.206E-04 -.271E-03 0.627E-04
-.206E+03 -.755E+03 -.501E+02 0.247E+03 0.769E+03 0.420E+02 -.412E+02 -.141E+02 0.811E+01 0.235E-04 -.232E-03 -.185E-03
-.436E+02 -.766E+03 0.328E+03 0.539E+02 0.785E+03 -.371E+03 -.103E+02 -.196E+02 0.429E+02 0.110E-03 -.393E-03 0.428E-03
0.479E+02 -.785E+03 -.323E+03 -.574E+02 0.803E+03 0.366E+03 0.943E+01 -.174E+02 -.436E+02 0.343E-04 -.117E-03 -.507E-03
0.195E+03 -.744E+03 0.535E+02 -.235E+03 0.756E+03 -.479E+02 0.400E+02 -.120E+02 -.571E+01 -.182E-03 -.379E-03 0.411E-03
0.156E+03 -.750E+03 -.201E+03 -.165E+03 0.759E+03 0.213E+03 0.926E+01 -.854E+01 -.116E+02 -.156E-03 0.360E-03 0.871E-03
-.188E+03 -.685E+03 0.251E+03 0.198E+03 0.685E+03 -.264E+03 -.103E+02 -.190E+00 0.129E+02 0.280E-03 0.132E-03 -.756E-04
-----------------------------------------------------------------------------------------------
-.695E+02 0.112E+01 0.610E+01 0.568E-13 0.341E-12 0.000E+00 0.696E+02 -.109E+01 -.611E+01 -.743E-03 -.627E-02 0.119E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50095 7.77697 0.68580 -0.000136 -0.010827 0.010676
6.50113 9.75548 4.82063 -0.000382 -0.008866 0.009577
0.75271 7.77429 2.09352 -0.001577 -0.009718 -0.009868
0.75167 9.70338 3.44835 -0.000247 -0.022304 -0.003969
6.54994 13.69604 4.72267 -0.016224 -0.022936 -0.016540
0.78928 13.60374 3.33746 -0.006321 0.005726 0.009277
6.51823 11.60989 0.70206 -0.007813 0.000459 0.005704
6.47431 5.80395 4.79112 0.001831 -0.002018 -0.000318
0.76131 11.60367 2.09221 0.015550 0.014262 0.012615
0.72634 5.78605 3.40483 0.001554 0.000600 -0.001961
2.57329 16.61960 5.69299 0.036242 -0.002195 0.113910
6.50358 7.79072 6.11797 -0.002639 -0.010808 -0.003722
6.50927 9.71361 10.17565 -0.005100 -0.022727 0.004047
0.75673 7.79956 7.51525 -0.001624 -0.010726 -0.005705
0.76044 9.77500 8.80218 0.008514 -0.000715 -0.005159
6.52271 13.60605 10.28796 0.002306 -0.001902 -0.005859
0.77360 13.70451 8.93067 0.004011 0.033015 -0.025283
6.51334 11.74947 6.10053 0.000286 -0.000678 0.015438
6.47465 5.78530 10.21534 0.000358 0.004483 0.004702
0.75678 11.77028 7.51401 0.006152 0.008697 0.000067
0.72800 5.80634 8.83143 0.000442 -0.003351 0.002926
2.66827 7.77328 0.68595 0.004769 -0.001888 0.013890
2.67171 9.74839 4.81345 0.001990 0.012254 0.018372
4.58457 7.77587 2.09275 0.003930 -0.006936 -0.008714
4.58990 9.70832 3.44359 -0.000309 -0.017404 -0.004273
2.71566 13.64642 4.69190 0.009899 -0.048774 -0.023451
4.64397 13.61453 3.33929 -0.010457 -0.003775 0.008703
2.68078 11.59645 0.72395 0.003668 0.007352 -0.020618
2.64292 5.80162 4.79004 0.002044 -0.009088 -0.003049
4.60882 11.61240 2.08807 -0.020508 0.017011 0.033632
4.55852 5.78700 3.40435 0.004395 0.007287 -0.002959
2.67084 7.78701 6.11570 0.002030 -0.003669 -0.000681
2.67329 9.71095 10.17988 0.004598 -0.013864 0.006765
4.58653 7.79097 7.51332 0.002792 -0.002556 0.003461
4.59117 9.75961 8.80707 -0.006038 -0.001316 -0.003609
2.67817 13.58491 10.31156 -0.013899 0.011491 -0.001667
4.58573 13.63851 8.94480 -0.011451 -0.039313 0.028892
2.67329 11.73234 6.10776 0.004418 0.010259 0.011146
2.64264 5.78304 10.21668 0.001888 0.000322 0.004598
4.59542 11.74004 7.50474 -0.005152 0.007146 -0.000174
4.55807 5.80227 8.83177 0.003610 -0.006324 0.002392
4.59427 16.65564 8.05960 -0.119179 0.042010 -0.154046
2.73084 15.00369 5.63411 0.027446 -0.024719 0.003793
0.85111 14.93322 2.30260 0.004410 -0.004305 0.008703
2.55965 4.50389 5.86680 0.000035 -0.002812 -0.001248
0.64233 4.47695 2.34136 -0.000956 0.001529 0.001923
2.77493 14.91029 0.50785 0.013385 -0.012733 -0.002762
0.91175 15.14403 8.11780 0.071686 -0.116179 0.042108
2.55887 4.47591 0.44494 -0.000836 -0.000764 -0.002401
0.64438 4.51566 7.74601 -0.001298 0.000916 0.002438
6.49851 15.05819 5.66346 0.038591 0.058330 -0.011019
4.70506 14.93262 2.29439 0.006185 -0.006716 0.007011
6.39042 4.50709 5.86896 -0.000435 0.001633 -0.001133
4.47521 4.47748 2.34117 0.000340 0.005767 0.002844
6.60293 14.93736 0.48107 -0.006016 -0.008104 -0.003264
4.54220 15.03353 8.06586 -0.008981 -0.060231 -0.030336
6.39092 4.47822 0.44392 0.000474 0.004534 -0.003315
4.47504 4.51106 7.74732 -0.000244 -0.004522 0.003620
0.08746 15.02775 1.64785 -0.004847 -0.004581 0.010590
7.15100 4.42447 6.52116 0.003512 0.001068 0.001316
1.40053 4.38918 1.68881 0.003299 0.002530 0.000906
2.00749 15.03212 1.15196 -0.001279 -0.017477 -0.004714
0.15459 15.74791 8.00801 -0.133467 0.053180 0.001428
7.14873 4.39125 1.09721 0.002214 0.002997 -0.001037
1.40559 4.42865 7.09502 0.003067 0.003060 0.000264
7.20509 15.73888 5.61439 -0.075570 -0.059740 -0.004092
3.93013 15.03060 1.65264 -0.004002 -0.000469 0.004145
3.32004 4.42003 6.51883 0.003025 0.001515 0.002771
5.23309 4.39104 1.68807 0.002289 0.001407 0.000235
5.83650 15.03899 1.13371 0.003108 0.003112 0.002790
3.31705 4.39011 1.09793 0.001496 0.000704 -0.000300
5.23619 4.42754 7.09576 0.002998 -0.001053 -0.000863
3.45458 18.32967 6.96412 0.004730 0.038320 -0.011646
3.51180 17.28965 6.92429 -0.004037 -0.026378 0.062675
6.13202 17.06112 7.79869 0.015248 0.014838 0.028288
2.90079 17.22993 4.25755 0.022465 0.022745 -0.057390
4.29252 17.21423 9.52454 0.008456 0.022535 0.016836
0.98921 16.92177 5.87027 0.073153 0.048141 -0.047974
3.40387 20.06564 7.05276 0.013448 0.040280 -0.021456
4.41485 19.87334 5.78474 0.018686 0.123949 -0.018897
-----------------------------------------------------------------------------------
total drift: 0.033039 0.025335 -0.009478
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.3989358166 eV
energy without entropy= -444.3793860475 energy(sigma->0) = -444.39241923
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.705
2 0.723 0.926 0.061 1.710
3 0.724 0.925 0.057 1.706
4 0.723 0.933 0.062 1.718
5 0.704 0.926 0.164 1.794
6 0.709 0.929 0.151 1.788
7 0.725 0.942 0.060 1.726
8 0.706 0.915 0.148 1.769
9 0.725 0.942 0.060 1.727
10 0.706 0.917 0.148 1.771
11 0.628 0.955 0.484 2.067
12 0.725 0.926 0.057 1.708
13 0.723 0.932 0.062 1.717
14 0.725 0.926 0.057 1.708
15 0.724 0.923 0.060 1.707
16 0.709 0.930 0.151 1.790
17 0.705 0.923 0.162 1.790
18 0.725 0.921 0.056 1.702
19 0.706 0.917 0.148 1.771
20 0.726 0.917 0.055 1.698
21 0.706 0.915 0.148 1.769
22 0.724 0.925 0.057 1.706
23 0.723 0.926 0.061 1.710
24 0.724 0.925 0.057 1.706
25 0.723 0.932 0.062 1.717
26 0.704 0.919 0.166 1.789
27 0.710 0.926 0.151 1.787
28 0.725 0.943 0.060 1.728
29 0.706 0.916 0.148 1.770
30 0.725 0.940 0.059 1.725
31 0.706 0.917 0.148 1.771
32 0.725 0.927 0.057 1.709
33 0.723 0.931 0.062 1.716
34 0.725 0.927 0.057 1.709
35 0.723 0.925 0.061 1.709
36 0.709 0.931 0.152 1.793
37 0.704 0.921 0.167 1.792
38 0.724 0.921 0.056 1.702
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 0.628 0.957 0.488 2.072
43 1.236 2.977 0.005 4.218
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 2.936 0.009 4.192
48 1.245 2.942 0.010 4.197
49 1.247 2.931 0.009 4.187
50 1.247 2.932 0.009 4.188
51 1.245 2.941 0.010 4.195
52 1.247 2.935 0.009 4.191
53 1.247 2.932 0.009 4.188
54 1.247 2.931 0.009 4.187
55 1.247 2.933 0.009 4.190
56 1.235 2.980 0.005 4.221
57 1.247 2.931 0.009 4.187
58 1.247 2.932 0.009 4.188
59 0.137 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.137 0.006 0.000 0.143
63 0.149 0.006 0.000 0.155
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.145 0.006 0.000 0.152
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 2.263 0.008 3.230
75 1.472 3.753 0.005 5.231
76 1.474 3.751 0.006 5.231
77 1.474 3.751 0.006 5.230
78 1.471 3.755 0.005 5.231
79 1.503 3.558 0.004 5.064
80 1.505 3.544 0.004 5.053
--------------------------------------------------
tot 61.82 110.42 5.01 177.25
total amount of memory used by VASP MPI-rank0 810213. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9198. 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): 757.000
User time (sec): 755.264
System time (sec): 1.736
Elapsed time (sec): 757.019
Maximum memory used (kb): 1575476.
Average memory used (kb): N/A
Minor page faults: 169201
Major page faults: 0
Voluntary context switches: 7876