iterations/neb0_image06_iter32_OUTCAR.out output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.19 15:23:14
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 24 2.37 3 2.37 19 2.38
2 0.849 0.385 0.444- 25 2.35 4 2.35 12 2.36 18 2.37
3 0.099 0.307 0.192- 4 2.36 1 2.37 22 2.37 10 2.38
4 0.099 0.383 0.318- 9 2.34 2 2.35 23 2.35 3 2.36
5 0.857 0.541 0.437- 51 1.68 6 2.35 27 2.35 18 2.38
6 0.103 0.538 0.307- 44 1.69 5 2.35 26 2.35 9 2.36
7 0.848 0.459 0.066- 13 2.34 30 2.35 9 2.36 16 2.36
8 0.845 0.230 0.442- 53 1.69 10 2.36 31 2.37 12 2.39
9 0.099 0.459 0.192- 4 2.34 28 2.35 7 2.36 6 2.36
10 0.095 0.229 0.314- 46 1.69 8 2.36 29 2.36 3 2.38
11 0.320 0.657 0.522- 76 1.57 43 1.60 78 1.61 74 1.75
12 0.849 0.308 0.565- 2 2.36 34 2.37 14 2.37 8 2.39
13 0.849 0.384 0.939- 7 2.34 35 2.35 15 2.35 1 2.36
14 0.099 0.309 0.694- 15 2.37 12 2.37 32 2.37 21 2.39
15 0.100 0.387 0.813- 13 2.35 33 2.36 14 2.37 20 2.39
16 0.850 0.537 0.949- 55 1.69 17 2.34 37 2.35 7 2.36
17 0.100 0.542 0.825- 48 1.69 16 2.34 36 2.34 20 2.40
18 0.851 0.464 0.562- 20 2.37 2 2.37 40 2.37 5 2.38
19 0.845 0.229 0.942- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.100 0.466 0.692- 18 2.37 38 2.37 15 2.39 17 2.40
21 0.095 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.349 0.308 0.063- 33 2.36 24 2.37 3 2.37 39 2.38
23 0.349 0.385 0.443- 25 2.35 4 2.35 32 2.36 38 2.38
24 0.599 0.308 0.192- 25 2.36 22 2.37 1 2.37 31 2.38
25 0.600 0.384 0.318- 30 2.34 2 2.35 23 2.35 24 2.36
26 0.354 0.540 0.432- 43 1.66 27 2.34 6 2.35 38 2.39
27 0.607 0.539 0.310- 52 1.69 26 2.34 5 2.35 30 2.37
28 0.352 0.459 0.068- 33 2.34 36 2.35 9 2.35 30 2.36
29 0.345 0.229 0.442- 45 1.69 10 2.36 31 2.36 32 2.39
30 0.601 0.460 0.196- 25 2.34 7 2.35 28 2.36 27 2.37
31 0.595 0.229 0.314- 54 1.69 29 2.36 8 2.37 24 2.38
32 0.349 0.308 0.565- 23 2.36 34 2.37 14 2.37 29 2.39
33 0.350 0.384 0.940- 28 2.34 35 2.36 15 2.36 22 2.36
34 0.599 0.308 0.693- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.600 0.386 0.813- 13 2.35 33 2.36 34 2.36 40 2.38
36 0.349 0.537 0.951- 47 1.69 17 2.34 28 2.35 37 2.35
37 0.598 0.539 0.825- 56 1.68 36 2.35 16 2.35 40 2.38
38 0.350 0.464 0.563- 40 2.37 20 2.37 23 2.38 26 2.39
39 0.345 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.601 0.465 0.691- 38 2.37 18 2.37 35 2.38 37 2.38
41 0.595 0.230 0.815- 58 1.69 19 2.36 39 2.36 34 2.39
42 0.604 0.659 0.741- 77 1.59 75 1.59 56 1.60 74 1.79
43 0.357 0.595 0.517- 11 1.60 26 1.66
44 0.112 0.590 0.211- 59 1.01 6 1.69
45 0.334 0.178 0.541- 68 1.00 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.364 0.589 0.046- 62 1.01 36 1.69
48 0.135 0.603 0.770- 63 0.95 17 1.69
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.084 0.179 0.714- 65 1.01 21 1.69
51 0.858 0.593 0.533- 66 0.97 5 1.68
52 0.614 0.591 0.212- 67 1.01 27 1.69
53 0.834 0.178 0.541- 60 1.01 8 1.69
54 0.584 0.178 0.216- 69 1.00 31 1.69
55 0.862 0.590 0.044- 70 1.01 16 1.69
56 0.594 0.596 0.744- 42 1.60 37 1.68
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.584 0.179 0.715- 72 1.01 41 1.69
59 0.012 0.593 0.150- 44 1.01
60 0.933 0.175 0.601- 53 1.01
61 0.183 0.174 0.156- 46 1.00
62 0.263 0.594 0.105- 47 1.01
63 0.059 0.623 0.717- 48 0.95
64 0.933 0.174 0.101- 57 1.00
65 0.184 0.176 0.654- 50 1.01
66 0.945 0.621 0.524- 51 0.97
67 0.514 0.594 0.151- 52 1.01
68 0.433 0.175 0.601- 45 1.00
69 0.683 0.174 0.156- 54 1.00
70 0.763 0.594 0.105- 55 1.01
71 0.433 0.174 0.101- 49 1.00
72 0.684 0.175 0.654- 58 1.01
73 0.435 0.752 0.654- 79 0.95
74 0.470 0.687 0.622- 80 1.53 11 1.75 42 1.79
75 0.798 0.679 0.719- 42 1.59
76 0.313 0.677 0.384- 11 1.57
77 0.546 0.681 0.872- 42 1.59
78 0.127 0.669 0.572- 11 1.61
79 0.432 0.789 0.665- 73 0.95
80 0.585 0.705 0.515- 74 1.53
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)
0.848959700 0.307566140 0.063012530
0.849470570 0.385199490 0.444183130
0.098895240 0.307301240 0.192443750
0.098842560 0.383451880 0.317839840
0.856724420 0.541122280 0.436506050
0.103230840 0.537569590 0.307284990
0.848184420 0.458846820 0.066297170
0.845325710 0.229679740 0.442004400
0.099492060 0.458561490 0.191622770
0.095144160 0.228926040 0.313995440
0.320179560 0.656728540 0.521671530
0.849380870 0.307921650 0.565054340
0.849329510 0.384234260 0.938930150
0.099129170 0.308749760 0.693908480
0.099918960 0.387059670 0.813316310
0.850190980 0.537275210 0.948516320
0.100251090 0.541780620 0.825009130
0.850837080 0.464060560 0.561955990
0.845364770 0.228919440 0.942467640
0.099712990 0.465943540 0.691681190
0.095486130 0.229941030 0.815058190
0.349056330 0.307549530 0.063126720
0.349492030 0.385068340 0.443430500
0.599066510 0.307687450 0.192477410
0.600053850 0.383612230 0.318456310
0.354382860 0.539853700 0.432230790
0.606791410 0.539471480 0.310359130
0.352088000 0.458850140 0.067968660
0.345171440 0.229439850 0.441827430
0.601341710 0.459679710 0.195522240
0.595315150 0.229277880 0.314040030
0.348744800 0.307734520 0.564875520
0.350253410 0.384376420 0.939591340
0.598995260 0.308284890 0.693266920
0.599674180 0.386352620 0.812514080
0.348608130 0.536691220 0.950815290
0.597699700 0.539400810 0.824835480
0.350314040 0.463941960 0.563106750
0.345415460 0.228907060 0.942636890
0.601057720 0.464653200 0.691381660
0.595314290 0.229622090 0.814922280
0.603729860 0.658972610 0.741054660
0.357053820 0.594534090 0.516866380
0.111807370 0.589947680 0.210941600
0.334393170 0.177963130 0.540718620
0.084060320 0.177127780 0.216002720
0.364242070 0.589151120 0.046416720
0.134833470 0.603231600 0.770272740
0.334207490 0.177260250 0.041030680
0.084406580 0.179166540 0.714241750
0.858479180 0.593154020 0.532723910
0.613772600 0.591129850 0.212481940
0.834167330 0.178275420 0.541081150
0.584448550 0.177514780 0.215934520
0.861992540 0.589873620 0.043893510
0.594180000 0.595948730 0.743887470
0.834338020 0.177290960 0.040898870
0.584263530 0.178680440 0.714559890
0.012469800 0.593481390 0.150089990
0.933351160 0.175148360 0.601315460
0.183050480 0.173742160 0.155835120
0.263345700 0.593565970 0.105442300
0.059131650 0.622589550 0.717162590
0.933270150 0.173873780 0.101121220
0.183874210 0.175637920 0.654362100
0.944683380 0.620953410 0.523736860
0.513942090 0.594007020 0.151483360
0.433456400 0.174712050 0.600979020
0.683378450 0.174067360 0.155732000
0.762916220 0.593904240 0.104561200
0.433210010 0.173939290 0.101212900
0.683588400 0.175385420 0.654470880
0.435131950 0.751889780 0.653680740
0.469580130 0.686512610 0.622126220
0.797700100 0.679076250 0.719425130
0.312939960 0.676997310 0.384396880
0.545905770 0.681202170 0.871718280
0.126926490 0.668761550 0.571958300
0.432085420 0.789057540 0.664825830
0.584841810 0.705412470 0.515463060
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)
0.84895970 0.30756614 0.06301253
0.84947057 0.38519949 0.44418313
0.09889524 0.30730124 0.19244375
0.09884256 0.38345188 0.31783984
0.85672442 0.54112228 0.43650605
0.10323084 0.53756959 0.30728499
0.84818442 0.45884682 0.06629717
0.84532571 0.22967974 0.44200440
0.09949206 0.45856149 0.19162277
0.09514416 0.22892604 0.31399544
0.32017956 0.65672854 0.52167153
0.84938087 0.30792165 0.56505434
0.84932951 0.38423426 0.93893015
0.09912917 0.30874976 0.69390848
0.09991896 0.38705967 0.81331631
0.85019098 0.53727521 0.94851632
0.10025109 0.54178062 0.82500913
0.85083708 0.46406056 0.56195599
0.84536477 0.22891944 0.94246764
0.09971299 0.46594354 0.69168119
0.09548613 0.22994103 0.81505819
0.34905633 0.30754953 0.06312672
0.34949203 0.38506834 0.44343050
0.59906651 0.30768745 0.19247741
0.60005385 0.38361223 0.31845631
0.35438286 0.53985370 0.43223079
0.60679141 0.53947148 0.31035913
0.35208800 0.45885014 0.06796866
0.34517144 0.22943985 0.44182743
0.60134171 0.45967971 0.19552224
0.59531515 0.22927788 0.31404003
0.34874480 0.30773452 0.56487552
0.35025341 0.38437642 0.93959134
0.59899526 0.30828489 0.69326692
0.59967418 0.38635262 0.81251408
0.34860813 0.53669122 0.95081529
0.59769970 0.53940081 0.82483548
0.35031404 0.46394196 0.56310675
0.34541546 0.22890706 0.94263689
0.60105772 0.46465320 0.69138166
0.59531429 0.22962209 0.81492228
0.60372986 0.65897261 0.74105466
0.35705382 0.59453409 0.51686638
0.11180737 0.58994768 0.21094160
0.33439317 0.17796313 0.54071862
0.08406032 0.17712778 0.21600272
0.36424207 0.58915112 0.04641672
0.13483347 0.60323160 0.77027274
0.33420749 0.17726025 0.04103068
0.08440658 0.17916654 0.71424175
0.85847918 0.59315402 0.53272391
0.61377260 0.59112985 0.21248194
0.83416733 0.17827542 0.54108115
0.58444855 0.17751478 0.21593452
0.86199254 0.58987362 0.04389351
0.59418000 0.59594873 0.74388747
0.83433802 0.17729096 0.04089887
0.58426353 0.17868044 0.71455989
0.01246980 0.59348139 0.15008999
0.93335116 0.17514836 0.60131546
0.18305048 0.17374216 0.15583512
0.26334570 0.59356597 0.10544230
0.05913165 0.62258955 0.71716259
0.93327015 0.17387378 0.10112122
0.18387421 0.17563792 0.65436210
0.94468338 0.62095341 0.52373686
0.51394209 0.59400702 0.15148336
0.43345640 0.17471205 0.60097902
0.68337845 0.17406736 0.15573200
0.76291622 0.59390424 0.10456120
0.43321001 0.17393929 0.10121290
0.68358840 0.17538542 0.65447088
0.43513195 0.75188978 0.65368074
0.46958013 0.68651261 0.62212622
0.79770010 0.67907625 0.71942513
0.31293996 0.67699731 0.38439688
0.54590577 0.68120217 0.87171828
0.12692649 0.66876155 0.57195830
0.43208542 0.78905754 0.66482583
0.58484181 0.70541247 0.51546306
position of ions in cartesian coordinates (Angst):
6.50566308 7.78948157 0.68288317
6.50957792 9.75563932 4.81372807
0.75784411 7.78277266 2.08556295
0.75744042 9.71137900 3.44451298
6.56516490 13.70457109 4.73052956
0.79106825 13.61459495 3.33012733
6.49972203 11.62084633 0.71847967
6.47781545 5.81691503 4.79011660
0.76241760 11.61362001 2.07666578
0.72909921 5.79782667 3.40285022
2.45356799 16.63243835 5.65349001
6.50889054 7.79848529 6.12364080
6.50849697 9.73119372 10.17543016
0.75963674 7.81945817 7.52006661
0.76568898 9.80275061 8.81412031
6.51509850 13.60713942 10.27931797
0.76823413 13.72124434 8.94083844
6.52004963 11.75289055 6.09006317
6.47811477 5.79765952 10.21376686
0.76411061 11.80057928 7.49592889
0.73171976 5.82353251 8.83299752
2.67485356 7.78906091 0.68412068
2.67819238 9.75231779 4.80557162
4.59070657 7.79255390 2.08592774
4.59827266 9.71544006 3.45119383
2.71567129 13.67244278 4.68419745
4.64990325 13.66276260 3.36344259
2.69808555 11.62093042 0.73659404
2.64508326 5.81083953 4.78819873
4.60814166 11.64194027 2.11892535
4.56195953 5.80673744 3.40333346
2.67246628 7.79374600 6.12170288
2.68402691 9.73479409 10.18259565
4.59016058 7.80768478 7.51311386
4.59536321 9.78484372 8.80542634
2.67141896 13.59234918 10.30423251
4.58023257 13.66097279 8.93895655
2.68449152 11.74988687 6.10253426
2.64695321 5.79734598 10.21560106
4.60596541 11.76789987 7.49268281
4.56195294 5.81545498 8.83152463
4.62644229 16.68927212 8.03100202
2.73613913 15.05728927 5.60141535
0.85679106 14.94113293 2.28602896
2.56248830 4.50712982 5.85990827
0.64416264 4.48597358 2.34087764
2.79122341 14.92095910 0.50303006
1.03324236 15.27756415 8.34764595
2.56106542 4.48932854 0.44466015
0.64681606 4.53760763 7.74042355
6.57861180 15.02233734 5.77326752
4.70340081 14.97107281 2.30272203
6.39230767 4.51503894 5.86383710
4.47868768 4.49577482 2.34013854
6.60553503 14.93925727 0.47568538
4.55326076 15.09311673 8.06170192
6.39361568 4.49010631 0.44323169
4.47726986 4.52529656 7.74387131
0.09555732 15.03062838 1.62656425
7.15236327 4.43584240 6.51661198
1.40273413 4.40022869 1.68882571
2.01804443 15.03277047 1.14270562
0.45313175 15.76782746 7.77207745
7.15174249 4.40356213 1.09587695
1.40904646 4.44824109 7.09149221
7.23920321 15.72639025 5.67587252
3.93838963 15.04394059 1.64166456
3.32161974 4.42479232 6.51296589
5.23679740 4.40846477 1.68770817
5.84630329 15.04133756 1.13315691
3.31973163 4.40522125 1.09687051
5.23840627 4.44184622 7.09267109
3.33445965 19.04251095 7.08410814
3.59843949 17.38675566 6.74214360
6.11285564 17.19842092 7.79659718
2.39809021 17.14576927 4.16580893
4.18333051 17.25226240 9.44703765
0.97265039 16.93718877 6.19846081
3.31111378 19.98382907 7.20489037
4.48170127 17.86541730 5.58620720
--------------------------------------------------------------------------------------------------------
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 810232. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9217. 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 2365
Maximum index for augmentation-charges 4212 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) : 0.2096614E+04 (-0.1161314E+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 = 23431.83271048
-Hartree energ DENC = -37605.09779840
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.45247544
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01556106
eigenvalues EBANDS = -540.64491610
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2096.61426325 eV
energy without entropy = 2096.62982431 energy(sigma->0) = 2096.61945027
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.2237291E+04 (-0.2151629E+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 = 23431.83271048
-Hartree energ DENC = -37605.09779840
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.45247544
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00339621
eigenvalues EBANDS = -2777.95452251
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -140.67638589 eV
energy without entropy = -140.67978210 energy(sigma->0) = -140.67751796
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.3215411E+03 (-0.3183585E+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 = 23431.83271048
-Hartree energ DENC = -37605.09779840
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.45247544
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00320868
eigenvalues EBANDS = -3099.49543179
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -462.21748270 eV
energy without entropy = -462.22069139 energy(sigma->0) = -462.21855226
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) :-0.1254719E+02 (-0.1248408E+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 = 23431.83271048
-Hartree energ DENC = -37605.09779840
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.45247544
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00341448
eigenvalues EBANDS = -3112.04282324
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -474.76466835 eV
energy without entropy = -474.76808283 energy(sigma->0) = -474.76580651
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2088
total energy-change (2. order) :-0.4312883E+00 (-0.4309491E+00)
number of electron 325.9999854 magnetization
augmentation part 11.8328303 magnetization
Broyden mixing:
rms(total) = 0.42249E+01 rms(broyden)= 0.42207E+01
rms(prec ) = 0.43790E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23431.83271048
-Hartree energ DENC = -37605.09779840
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.45247544
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00342336
eigenvalues EBANDS = -3112.47412039
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.19595662 eV
energy without entropy = -475.19937998 energy(sigma->0) = -475.19709774
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) : 0.2944926E+02 (-0.1257123E+02)
number of electron 325.9999861 magnetization
augmentation part 9.5107165 magnetization
Broyden mixing:
rms(total) = 0.24868E+01 rms(broyden)= 0.24859E+01
rms(prec ) = 0.25135E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0735
1.0735
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23431.83271048
-Hartree energ DENC = -37998.45377821
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.31463946
PAW double counting = 19911.76851973 -19242.31421391
entropy T*S EENTRO = 0.00376658
eigenvalues EBANDS = -2708.78021223
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.74669388 eV
energy without entropy = -445.75046046 energy(sigma->0) = -445.74794941
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1744
total energy-change (2. order) :-0.1639972E+00 (-0.1610719E+01)
number of electron 325.9999860 magnetization
augmentation part 8.9355013 magnetization
Broyden mixing:
rms(total) = 0.10498E+01 rms(broyden)= 0.10496E+01
rms(prec ) = 0.10749E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1969
1.1969 1.1969
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23431.83271048
-Hartree energ DENC = -38068.40228503
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.25087342
PAW double counting = 28318.76081370 -27649.41272238
entropy T*S EENTRO = 0.00325868
eigenvalues EBANDS = -2644.82521417
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.91069109 eV
energy without entropy = -445.91394977 energy(sigma->0) = -445.91177732
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2104
total energy-change (2. order) : 0.5067156E+00 (-0.1860289E+00)
number of electron 325.9999860 magnetization
augmentation part 9.1634703 magnetization
Broyden mixing:
rms(total) = 0.45002E+00 rms(broyden)= 0.44998E+00
rms(prec ) = 0.46359E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4772
1.0411 1.0411 2.3494
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23431.83271048
-Hartree energ DENC = -38082.74020236
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.09639682
PAW double counting = 31618.93762062 -30949.30757227
entropy T*S EENTRO = 0.00314292
eigenvalues EBANDS = -2632.10794589
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.40397547 eV
energy without entropy = -445.40711840 energy(sigma->0) = -445.40502311
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) : 0.5390145E-01 (-0.5334916E-01)
number of electron 325.9999861 magnetization
augmentation part 9.2220072 magnetization
Broyden mixing:
rms(total) = 0.85225E-01 rms(broyden)= 0.85179E-01
rms(prec ) = 0.90559E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4287
2.4945 1.0903 1.0903 1.0394
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23431.83271048
-Hartree energ DENC = -38131.35022213
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.30074515
PAW double counting = 34693.13121954 -34023.72899891
entropy T*S EENTRO = 0.00488466
eigenvalues EBANDS = -2587.42228703
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.35007403 eV
energy without entropy = -445.35495869 energy(sigma->0) = -445.35170225
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) : 0.7016545E-03 (-0.1284542E-01)
number of electron 325.9999860 magnetization
augmentation part 9.1804079 magnetization
Broyden mixing:
rms(total) = 0.50477E-01 rms(broyden)= 0.50439E-01
rms(prec ) = 0.54027E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4394
2.4256 1.6536 0.9834 1.0672 1.0672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23431.83271048
-Hartree energ DENC = -38142.23500770
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.02132097
PAW double counting = 35046.97315102 -34377.53544792
entropy T*S EENTRO = 0.01335539
eigenvalues EBANDS = -2577.30132882
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.34937237 eV
energy without entropy = -445.36272776 energy(sigma->0) = -445.35382417
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) :-0.4618754E-02 (-0.2264491E-02)
number of electron 325.9999860 magnetization
augmentation part 9.1918392 magnetization
Broyden mixing:
rms(total) = 0.21558E-01 rms(broyden)= 0.21539E-01
rms(prec ) = 0.24834E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4238
2.5328 1.8646 1.0366 1.0366 1.0361 1.0361
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23431.83271048
-Hartree energ DENC = -38142.09760466
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.92841793
PAW double counting = 34925.77059975 -34256.21891167
entropy T*S EENTRO = 0.01356879
eigenvalues EBANDS = -2577.46464594
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.35399113 eV
energy without entropy = -445.36755992 energy(sigma->0) = -445.35851406
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.2301360E-02 (-0.5083529E-03)
number of electron 325.9999860 magnetization
augmentation part 9.1948062 magnetization
Broyden mixing:
rms(total) = 0.11715E-01 rms(broyden)= 0.11708E-01
rms(prec ) = 0.14781E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5006
2.7610 2.4911 0.9658 1.1078 1.1078 1.0352 1.0352
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23431.83271048
-Hartree energ DENC = -38145.00272827
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.08599428
PAW double counting = 34920.42577251 -34250.87466560
entropy T*S EENTRO = 0.01385108
eigenvalues EBANDS = -2574.71910116
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.35629249 eV
energy without entropy = -445.37014356 energy(sigma->0) = -445.36090951
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.2752843E-02 (-0.3268764E-03)
number of electron 325.9999860 magnetization
augmentation part 9.1902621 magnetization
Broyden mixing:
rms(total) = 0.66495E-02 rms(broyden)= 0.66436E-02
rms(prec ) = 0.88120E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4023
2.7033 2.3443 1.0179 1.0179 1.0608 1.0608 1.0065 1.0065
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23431.83271048
-Hartree energ DENC = -38147.26235404
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.17671375
PAW double counting = 34888.29453138 -34218.73278724
entropy T*S EENTRO = 0.01439248
eigenvalues EBANDS = -2572.56412634
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.35904533 eV
energy without entropy = -445.37343781 energy(sigma->0) = -445.36384282
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.7404257E-03 (-0.7657749E-04)
number of electron 325.9999860 magnetization
augmentation part 9.1935707 magnetization
Broyden mixing:
rms(total) = 0.50217E-02 rms(broyden)= 0.50184E-02
rms(prec ) = 0.72416E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3666
2.7857 2.3204 1.3618 0.9948 0.9948 1.0902 1.0902 0.9798 0.6818
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23431.83271048
-Hartree energ DENC = -38147.27684436
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.17361511
PAW double counting = 34887.08648790 -34217.52512787
entropy T*S EENTRO = 0.01457051
eigenvalues EBANDS = -2572.54707173
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.35978576 eV
energy without entropy = -445.37435627 energy(sigma->0) = -445.36464259
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) :-0.1590532E-02 (-0.4453404E-04)
number of electron 325.9999860 magnetization
augmentation part 9.1929421 magnetization
Broyden mixing:
rms(total) = 0.31857E-02 rms(broyden)= 0.31833E-02
rms(prec ) = 0.50310E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4727
3.2000 2.3762 2.3762 0.9954 0.9954 1.0455 1.0455 1.0560 0.8185 0.8185
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23431.83271048
-Hartree energ DENC = -38147.96020845
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.19967485
PAW double counting = 34882.18778148 -34212.63517668
entropy T*S EENTRO = 0.01475220
eigenvalues EBANDS = -2571.88278438
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.36137629 eV
energy without entropy = -445.37612849 energy(sigma->0) = -445.36629369
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) :-0.2598414E-02 (-0.4650982E-04)
number of electron 325.9999860 magnetization
augmentation part 9.1934689 magnetization
Broyden mixing:
rms(total) = 0.36033E-02 rms(broyden)= 0.36010E-02
rms(prec ) = 0.42116E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5096
3.8730 2.4653 2.4087 0.9785 0.9785 1.0348 1.0348 0.9748 0.9748 0.9410
0.9410
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23431.83271048
-Hartree energ DENC = -38148.55605053
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.21109981
PAW double counting = 34873.97480875 -34204.42537223
entropy T*S EENTRO = 0.01514290
eigenvalues EBANDS = -2571.29818809
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.36397470 eV
energy without entropy = -445.37911760 energy(sigma->0) = -445.36902234
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) :-0.9667006E-03 (-0.3111199E-04)
number of electron 325.9999860 magnetization
augmentation part 9.1944355 magnetization
Broyden mixing:
rms(total) = 0.22032E-02 rms(broyden)= 0.22007E-02
rms(prec ) = 0.25820E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4739
3.9845 2.5178 2.5178 1.0652 1.0652 1.0466 1.0466 1.0242 1.0242 0.9892
0.7030 0.7030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23431.83271048
-Hartree energ DENC = -38148.74282027
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.21624894
PAW double counting = 34875.85202065 -34206.30141091
entropy T*S EENTRO = 0.01529742
eigenvalues EBANDS = -2571.11886192
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.36494140 eV
energy without entropy = -445.38023883 energy(sigma->0) = -445.37004054
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.4428705E-03 (-0.1642003E-04)
number of electron 325.9999860 magnetization
augmentation part 9.1949760 magnetization
Broyden mixing:
rms(total) = 0.20761E-02 rms(broyden)= 0.20743E-02
rms(prec ) = 0.23345E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5150
4.4803 2.6907 2.3699 1.2680 1.2680 0.9677 0.9677 0.9922 0.9922 1.0161
1.0161 0.8328 0.8328
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23431.83271048
-Hartree energ DENC = -38148.68598713
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.21409912
PAW double counting = 34881.02656207 -34211.47603522
entropy T*S EENTRO = 0.01524378
eigenvalues EBANDS = -2571.17385159
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.36538427 eV
energy without entropy = -445.38062806 energy(sigma->0) = -445.37046553
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1656
total energy-change (2. order) :-0.3465385E-03 (-0.4620637E-05)
number of electron 325.9999860 magnetization
augmentation part 9.1946638 magnetization
Broyden mixing:
rms(total) = 0.16642E-02 rms(broyden)= 0.16637E-02
rms(prec ) = 0.18493E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5634
5.1623 2.7269 2.2322 2.2322 1.0420 1.0420 0.9915 0.9915 1.0309 1.0309
0.9613 0.8231 0.8231 0.7978
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23431.83271048
-Hartree energ DENC = -38148.64380266
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.21299128
PAW double counting = 34883.78012080 -34214.23040640
entropy T*S EENTRO = 0.01510632
eigenvalues EBANDS = -2571.21432484
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.36573081 eV
energy without entropy = -445.38083714 energy(sigma->0) = -445.37076625
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1480
total energy-change (2. order) :-0.2025543E-03 (-0.2681085E-05)
number of electron 325.9999860 magnetization
augmentation part 9.1947548 magnetization
Broyden mixing:
rms(total) = 0.86586E-03 rms(broyden)= 0.86542E-03
rms(prec ) = 0.10117E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6170
5.8286 3.0267 2.3322 2.3322 1.0591 1.0591 1.0033 1.0033 1.0557 1.0557
0.9785 0.9785 0.8978 0.8978 0.7458
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23431.83271048
-Hartree energ DENC = -38148.56214224
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.21118026
PAW double counting = 34886.35198696 -34216.80124873
entropy T*S EENTRO = 0.01499535
eigenvalues EBANDS = -2571.29528966
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.36593337 eV
energy without entropy = -445.38092872 energy(sigma->0) = -445.37093182
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1528
total energy-change (2. order) :-0.1146986E-03 (-0.2422671E-05)
number of electron 325.9999860 magnetization
augmentation part 9.1946322 magnetization
Broyden mixing:
rms(total) = 0.43194E-03 rms(broyden)= 0.43096E-03
rms(prec ) = 0.54312E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6166
6.1662 3.0563 2.4016 2.4016 1.0984 1.0984 1.2215 1.2215 1.0214 1.0214
0.8747 0.8747 0.9529 0.9529 0.7510 0.7510
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23431.83271048
-Hartree energ DENC = -38148.47640225
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.21090360
PAW double counting = 34888.11919827 -34218.56886480
entropy T*S EENTRO = 0.01490494
eigenvalues EBANDS = -2571.38037250
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.36604806 eV
energy without entropy = -445.38095300 energy(sigma->0) = -445.37101638
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1168
total energy-change (2. order) :-0.4057953E-04 (-0.6339551E-06)
number of electron 325.9999860 magnetization
augmentation part 9.1944425 magnetization
Broyden mixing:
rms(total) = 0.33649E-03 rms(broyden)= 0.33625E-03
rms(prec ) = 0.42433E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6201
6.3244 3.1257 2.4201 2.4201 1.0969 1.0969 1.3790 1.3790 0.9863 0.9863
0.9078 0.9078 0.9887 0.9887 0.9193 0.8073 0.8073
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23431.83271048
-Hartree energ DENC = -38148.42645686
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.21122541
PAW double counting = 34888.08685036 -34218.53651278
entropy T*S EENTRO = 0.01485892
eigenvalues EBANDS = -2571.43063838
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.36608864 eV
energy without entropy = -445.38094756 energy(sigma->0) = -445.37104162
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1048
total energy-change (2. order) :-0.2901472E-04 (-0.2420155E-06)
number of electron 325.9999860 magnetization
augmentation part 9.1944548 magnetization
Broyden mixing:
rms(total) = 0.25249E-03 rms(broyden)= 0.25234E-03
rms(prec ) = 0.32152E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7182
7.0165 3.8405 2.5765 2.5063 2.3065 1.0904 1.0904 1.0180 1.0180 1.1255
1.1255 0.8762 0.8762 0.9971 0.9971 0.8836 0.7914 0.7914
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23431.83271048
-Hartree energ DENC = -38148.36060535
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.21089266
PAW double counting = 34886.95593144 -34217.40563359
entropy T*S EENTRO = 0.01480516
eigenvalues EBANDS = -2571.49609267
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.36611766 eV
energy without entropy = -445.38092282 energy(sigma->0) = -445.37105271
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1208
total energy-change (2. order) :-0.2902926E-04 (-0.4234400E-06)
number of electron 325.9999860 magnetization
augmentation part 9.1945007 magnetization
Broyden mixing:
rms(total) = 0.18080E-03 rms(broyden)= 0.18048E-03
rms(prec ) = 0.21270E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7222
7.1938 4.2771 2.7915 2.3721 2.3721 1.1084 1.1084 1.1020 1.1020 1.0794
1.0794 0.9920 0.9920 0.8889 0.8889 0.9310 0.8951 0.7740 0.7740
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23431.83271048
-Hartree energ DENC = -38148.25518213
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.21030215
PAW double counting = 34885.71619543 -34216.16618538
entropy T*S EENTRO = 0.01470732
eigenvalues EBANDS = -2571.60056876
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.36614669 eV
energy without entropy = -445.38085401 energy(sigma->0) = -445.37104913
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1032
total energy-change (2. order) :-0.6422462E-05 (-0.5197705E-06)
number of electron 325.9999860 magnetization
augmentation part 9.1945007 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23431.83271048
-Hartree energ DENC = -38148.22018167
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.21040181
PAW double counting = 34886.00605952 -34216.45624319
entropy T*S EENTRO = 0.01466299
eigenvalues EBANDS = -2571.63543726
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.36615311 eV
energy without entropy = -445.38081610 energy(sigma->0) = -445.37104078
--------------------------------------------------------------------------------------------------------
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 -89.2366 2 -89.2746 3 -89.2336 4 -89.2486 5 -89.5955
6 -89.5443 7 -89.1538 8 -89.6020 9 -89.1556 10 -89.5948
11 -91.6930 12 -89.2063 13 -89.2529 14 -89.2266 15 -89.3291
16 -89.5025 17 -89.5678 18 -89.2682 19 -89.5902 20 -89.3123
21 -89.6040 22 -89.2342 23 -89.3031 24 -89.2374 25 -89.2458
26 -89.7664 27 -89.5342 28 -89.1143 29 -89.6077 30 -89.1585
31 -89.5961 32 -89.2155 33 -89.2549 34 -89.2161 35 -89.3049
36 -89.4463 37 -89.7592 38 -89.3179 39 -89.5906 40 -89.3195
41 -89.6014 42 -91.4980 43 -77.0233 44 -76.4241 45 -76.4232
46 -76.4213 47 -76.3494 48 -76.3235 49 -76.4229 50 -76.4278
51 -76.4396 52 -76.4056 53 -76.4148 54 -76.4199 55 -76.4196
56 -76.9043 57 -76.4227 58 -76.4181 59 -39.6296 60 -39.7345
61 -39.7638 62 -39.5826 63 -40.6531 64 -39.7615 65 -39.7406
66 -40.6305 67 -39.5572 68 -39.7445 69 -39.7610 70 -39.6424
71 -39.7637 72 -39.7318 73 -39.6311 74 -71.4069 75 -81.6119
76 -81.6008 77 -81.3906 78 -82.1762 79 -79.2017 80 -82.1112
E-fermi : 0.2354 XC(G=0): -5.5294 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.5155 2.00000
2 -26.1296 2.00000
3 -25.9453 2.00000
4 -25.6960 2.00000
5 -25.4229 2.00000
6 -23.6343 2.00000
7 -21.2158 2.00000
8 -21.1680 2.00000
9 -21.1582 2.00000
10 -21.1145 2.00000
11 -20.9636 2.00000
12 -20.7481 2.00000
13 -20.6267 2.00000
14 -20.6249 2.00000
15 -20.6238 2.00000
16 -20.6234 2.00000
17 -20.6212 2.00000
18 -20.6147 2.00000
19 -20.6056 2.00000
20 -20.1859 2.00000
21 -20.1261 2.00000
22 -20.0559 2.00000
23 -16.9447 2.00000
24 -11.8125 2.00000
25 -11.2326 2.00000
26 -11.1739 2.00000
27 -10.7590 2.00000
28 -10.7475 2.00000
29 -10.6050 2.00000
30 -10.3774 2.00000
31 -10.3431 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.121 26.682 0.002 0.001 0.000 0.003 0.001 0.000
26.682 37.236 0.002 0.001 0.000 0.004 0.002 0.000
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0.000 0.000 -0.000 -0.000 7.989 -0.000 -0.000 14.907
total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 29558.43486-35053.17073 28926.50296 129.03794 -25.37115 -18.34233
Hartree 33991.91785-28770.39571 32926.58905 52.51930 2.07738 18.06942
E(xc) -1329.00326 -1329.99357 -1327.67526 0.31933 -0.11335 -0.10226
Local -67814.59637 59556.28944-66072.56675 -174.52134 10.77776 -13.39099
n-local 901.74982 903.70462 906.65043 0.97514 -1.68430 -1.02836
augment -24.29037 -19.25839 -24.17715 -0.89913 1.16484 2.48264
Kinetic 4572.37369 4551.46599 4498.62242 -8.13890 13.40669 11.33120
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 1.1428659 -16.8016905 -21.4976348 -0.7076535 0.2578766 -0.9806735
in kB 0.8705863 -12.7988086 -16.3759780 -0.5390601 0.1964394 -0.7470351
external PRESSURE = -9.4347334 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
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POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50566 7.78948 0.68288 0.005072 0.003403 0.056030
6.50958 9.75564 4.81373 0.022131 -0.007439 -0.046982
0.75784 7.78277 2.08556 0.002717 0.016721 -0.047403
0.75744 9.71138 3.44451 0.012677 0.012501 0.053902
6.56516 13.70457 4.73053 0.019699 0.023093 0.039930
0.79107 13.61459 3.33013 0.001720 -0.009896 0.015937
6.49972 11.62085 0.71848 0.059179 0.010486 0.024891
6.47782 5.81692 4.79012 -0.001884 0.002676 -0.022098
0.76242 11.61362 2.07667 0.017541 0.016202 -0.009043
0.72910 5.79783 3.40285 -0.000209 0.002415 0.023647
2.45357 16.63244 5.65349 -0.156457 -0.662238 0.028436
6.50889 7.79849 6.12364 -0.004122 0.007645 0.055683
6.50850 9.73119 10.17543 -0.001950 -0.014494 -0.070373
0.75964 7.81946 7.52007 0.006912 0.025128 -0.060839
0.76569 9.80275 8.81412 0.008318 0.052369 0.038123
6.51510 13.60714 10.27932 -0.064514 0.046671 -0.036059
0.76823 13.72124 8.94084 0.189502 0.412223 -0.077006
6.52005 11.75289 6.09006 0.005476 -0.022996 0.135124
6.47811 5.79766 10.21377 -0.004666 0.001952 -0.022247
0.76411 11.80058 7.49593 0.004189 -0.001900 -0.083014
0.73172 5.82353 8.83300 -0.001096 -0.000643 0.029766
2.67485 7.78906 0.68412 0.001782 0.012464 0.055815
2.67819 9.75232 4.80557 -0.024753 0.057662 -0.026915
4.59071 7.79255 2.08593 -0.000641 -0.006506 -0.053150
4.59827 9.71544 3.45119 -0.010529 0.037294 0.041998
2.71567 13.67244 4.68420 -0.036680 -0.583467 -0.320810
4.64990 13.66276 3.36344 0.022474 -0.088197 -0.037987
2.69809 11.62093 0.73659 -0.022793 -0.052585 0.071357
2.64508 5.81084 4.78820 0.001677 0.011481 -0.024281
4.60814 11.64194 2.11893 -0.000117 0.008833 -0.072440
4.56196 5.80674 3.40333 -0.000629 -0.005250 0.026710
2.67247 7.79375 6.12170 0.003913 0.037712 0.046764
2.68403 9.73479 10.18260 -0.000142 -0.005902 -0.067532
4.59016 7.80768 7.51311 0.000203 0.007007 -0.058142
4.59536 9.78484 8.80543 -0.006265 -0.016609 0.088434
2.67142 13.59235 10.30423 0.083629 -0.010678 0.017236
4.58023 13.66097 8.93896 -0.011454 -0.095444 0.087786
2.68449 11.74989 6.10253 -0.010748 0.024450 0.084489
2.64695 5.79735 10.21560 0.003476 0.001089 -0.024396
4.60597 11.76790 7.49268 -0.029637 -0.018256 -0.125408
4.56195 5.81545 8.83152 -0.000796 0.002730 0.023494
4.62644 16.68927 8.03100 0.232330 -0.134909 0.129788
2.73614 15.05729 5.60142 -0.132054 0.149545 0.429212
0.85679 14.94113 2.28603 -0.009251 0.037012 0.027667
2.56249 4.50713 5.85991 -0.002284 0.001488 -0.006387
0.64416 4.48597 2.34088 -0.002136 -0.007111 0.008690
2.79122 14.92096 0.50303 -0.018908 0.007313 -0.012696
1.03324 15.27756 8.34765 0.764993 -1.009290 0.644739
2.56107 4.48933 0.44466 -0.002549 -0.004112 -0.007691
0.64682 4.53761 7.74042 -0.001909 -0.005980 0.010001
6.57861 15.02234 5.77327 -0.224339 -0.283510 -0.002231
4.70340 14.97107 2.30272 0.012337 0.061787 -0.013708
6.39231 4.51504 5.86384 -0.002632 -0.007239 -0.008059
4.47869 4.49577 2.34014 -0.003046 -0.005741 0.007516
6.60554 14.93926 0.47569 -0.026907 0.068617 0.024976
4.55326 15.09312 8.06170 -0.098019 -0.092528 -0.148968
6.39362 4.49011 0.44323 -0.002265 -0.005091 -0.009069
4.47727 4.52530 7.74387 -0.001574 -0.005659 0.009171
0.09556 15.03063 1.62656 -0.009715 -0.035228 0.009237
7.15236 4.43584 6.51661 0.007593 0.009108 0.006833
1.40273 4.40023 1.68883 0.007138 0.008906 -0.007600
2.01804 15.03277 1.14271 0.013571 0.007047 0.012884
0.45313 15.76783 7.77208 -0.884764 0.350067 -0.467356
7.15174 4.40356 1.09588 0.007726 0.008566 0.006678
1.40905 4.44824 7.09149 0.008456 0.008223 -0.008562
7.23920 15.72639 5.67587 0.052362 0.169386 -0.175741
3.93839 15.04394 1.64166 -0.008306 -0.037417 0.030803
3.32162 4.42479 6.51297 0.009943 0.013146 0.007065
5.23680 4.40846 1.68771 0.007133 0.010556 -0.007191
5.84630 15.04134 1.13316 -0.020857 -0.006448 0.015734
3.31973 4.40522 1.09687 0.007078 0.008270 0.008238
5.23841 4.44185 7.09267 0.008928 0.006633 -0.007888
3.33446 19.04251 7.08411 -0.094021 -0.300383 0.052731
3.59844 17.38676 6.74214 0.638893 0.498033 -0.864308
6.11286 17.19842 7.79660 -0.011240 0.109782 -0.184889
2.39809 17.14577 4.16581 0.148140 0.558053 -0.255311
4.18333 17.25226 9.44704 -0.277708 0.223220 -0.189573
0.97265 16.93719 6.19846 -0.078324 0.122771 0.106122
3.31111 19.98383 7.20489 -0.065358 0.638308 0.112706
4.48170 17.86542 5.58621 -0.030658 -0.366901 0.957009
-----------------------------------------------------------------------------------
total drift: 0.048606 0.033290 0.041014
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.3661531106 eV
energy without entropy= -445.3808161042 energy(sigma->0) = -445.37104078
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 11.4 %
volume of typ 2: 1.2 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.723 0.926 0.057 1.707
2 0.722 0.930 0.062 1.714
3 0.723 0.927 0.057 1.707
4 0.722 0.934 0.062 1.718
5 0.704 0.921 0.154 1.779
6 0.707 0.930 0.150 1.787
7 0.724 0.943 0.060 1.727
8 0.706 0.915 0.147 1.769
9 0.723 0.942 0.060 1.726
10 0.706 0.917 0.148 1.771
11 0.630 0.961 0.498 2.088
12 0.724 0.929 0.057 1.710
13 0.722 0.933 0.062 1.718
14 0.724 0.925 0.057 1.706
15 0.722 0.919 0.060 1.702
16 0.709 0.931 0.150 1.790
17 0.705 0.914 0.152 1.770
18 0.723 0.926 0.057 1.706
19 0.706 0.918 0.148 1.772
20 0.723 0.916 0.055 1.694
21 0.706 0.916 0.148 1.769
22 0.723 0.926 0.057 1.707
23 0.722 0.926 0.061 1.709
24 0.723 0.927 0.057 1.707
25 0.722 0.936 0.063 1.720
26 0.707 0.922 0.159 1.788
27 0.708 0.928 0.151 1.788
28 0.723 0.947 0.060 1.730
29 0.706 0.915 0.147 1.769
30 0.723 0.941 0.059 1.723
31 0.706 0.916 0.148 1.770
32 0.724 0.927 0.057 1.709
33 0.722 0.931 0.062 1.715
34 0.724 0.927 0.057 1.708
35 0.722 0.925 0.061 1.708
36 0.709 0.934 0.150 1.793
37 0.706 0.911 0.152 1.769
38 0.722 0.921 0.056 1.700
39 0.706 0.918 0.148 1.772
40 0.722 0.923 0.056 1.701
41 0.706 0.916 0.148 1.769
42 0.625 0.953 0.491 2.069
43 1.237 2.983 0.006 4.226
44 1.247 2.934 0.009 4.190
45 1.247 2.932 0.009 4.188
46 1.247 2.931 0.009 4.187
47 1.247 2.935 0.009 4.191
48 1.244 2.947 0.010 4.201
49 1.247 2.931 0.009 4.187
50 1.246 2.932 0.009 4.188
51 1.245 2.940 0.010 4.195
52 1.247 2.934 0.009 4.190
53 1.247 2.932 0.009 4.188
54 1.247 2.931 0.009 4.187
55 1.247 2.934 0.009 4.191
56 1.236 2.976 0.005 4.217
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 0.144
63 0.157 0.006 0.000 0.164
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.152 0.006 0.000 0.158
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 0.144
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.142 0.008 0.001 0.151
74 1.005 2.026 0.015 3.046
75 1.474 3.752 0.006 5.232
76 1.476 3.753 0.006 5.235
77 1.476 3.747 0.006 5.228
78 1.473 3.758 0.005 5.236
79 1.471 3.753 0.008 5.232
80 1.497 3.613 0.007 5.118
--------------------------------------------------
tot 61.81 110.47 5.00 177.29
total amount of memory used by VASP MPI-rank0 810232. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9217. 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): 715.861
User time (sec): 714.289
System time (sec): 1.572
Elapsed time (sec): 715.902
Maximum memory used (kb): 1588652.
Average memory used (kb): N/A
Minor page faults: 163449
Major page faults: 0
Voluntary context switches: 7514