./iterations/neb0_image05_iter70_OUTCAR.out output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.19 23:51:30
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 0.064- 13 2.37 3 2.37 24 2.37 19 2.39
2 0.849 0.385 0.444- 25 2.35 4 2.35 12 2.36 18 2.37
3 0.099 0.307 0.193- 4 2.36 1 2.37 22 2.37 10 2.38
4 0.098 0.384 0.318- 9 2.34 2 2.35 23 2.35 3 2.36
5 0.855 0.540 0.437- 51 1.68 27 2.35 6 2.35 18 2.38
6 0.101 0.537 0.307- 44 1.69 26 2.34 9 2.35 5 2.35
7 0.850 0.459 0.063- 13 2.34 30 2.35 9 2.35 16 2.36
8 0.845 0.230 0.442- 53 1.69 10 2.36 31 2.36 12 2.39
9 0.098 0.458 0.190- 4 2.34 7 2.35 6 2.35 28 2.35
10 0.095 0.229 0.314- 46 1.69 29 2.36 8 2.36 3 2.38
11 0.331 0.656 0.516- 76 1.59 78 1.60 43 1.60 74 1.76
12 0.849 0.308 0.565- 2 2.36 34 2.37 14 2.37 8 2.39
13 0.850 0.384 0.938- 7 2.34 15 2.35 35 2.35 1 2.37
14 0.099 0.309 0.693- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.099 0.387 0.813- 13 2.35 33 2.35 14 2.36 20 2.37
16 0.853 0.538 0.947- 55 1.69 17 2.34 37 2.35 7 2.36
17 0.106 0.541 0.827- 48 1.66 16 2.34 36 2.34 20 2.40
18 0.850 0.463 0.564- 20 2.36 40 2.36 2 2.37 5 2.38
19 0.845 0.229 0.942- 57 1.69 41 2.36 21 2.36 1 2.39
20 0.099 0.465 0.693- 18 2.36 38 2.36 15 2.37 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 0.307 0.064- 33 2.36 3 2.37 24 2.37 39 2.38
23 0.349 0.385 0.443- 25 2.35 4 2.35 32 2.36 38 2.37
24 0.599 0.308 0.193- 25 2.36 1 2.37 22 2.37 31 2.39
25 0.600 0.384 0.318- 30 2.34 2 2.35 23 2.35 24 2.36
26 0.352 0.537 0.431- 43 1.68 6 2.34 27 2.35 38 2.38
27 0.607 0.537 0.309- 52 1.69 5 2.35 26 2.35 30 2.36
28 0.351 0.458 0.068- 33 2.34 30 2.35 36 2.35 9 2.35
29 0.345 0.230 0.442- 45 1.69 10 2.36 31 2.36 32 2.39
30 0.603 0.459 0.191- 25 2.34 28 2.35 7 2.35 27 2.36
31 0.595 0.229 0.314- 54 1.69 29 2.36 8 2.36 24 2.39
32 0.349 0.308 0.565- 23 2.36 34 2.37 14 2.37 29 2.39
33 0.349 0.384 0.939- 28 2.34 15 2.35 35 2.35 22 2.36
34 0.599 0.308 0.693- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.599 0.386 0.813- 13 2.35 33 2.35 34 2.36 40 2.37
36 0.354 0.536 0.953- 47 1.69 17 2.34 37 2.35 28 2.35
37 0.601 0.539 0.824- 56 1.69 36 2.35 16 2.35 40 2.38
38 0.348 0.463 0.565- 40 2.36 20 2.36 23 2.37 26 2.38
39 0.345 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.600 0.464 0.692- 38 2.36 18 2.36 35 2.37 37 2.38
41 0.595 0.230 0.815- 58 1.69 39 2.36 19 2.36 34 2.39
42 0.606 0.659 0.737- 75 1.59 77 1.59 56 1.60 74 1.76
43 0.345 0.593 0.513- 11 1.60 26 1.68
44 0.110 0.590 0.213- 59 1.01 6 1.69
45 0.335 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 0.048- 62 1.01 36 1.69
48 0.131 0.599 0.757- 63 0.97 17 1.66
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.085 0.179 0.715- 65 1.00 21 1.69
51 0.851 0.593 0.528- 66 0.97 5 1.68
52 0.613 0.590 0.214- 67 1.01 27 1.69
53 0.834 0.178 0.541- 60 1.00 8 1.69
54 0.585 0.177 0.216- 69 1.00 31 1.69
55 0.860 0.591 0.044- 70 1.01 16 1.69
56 0.591 0.596 0.742- 42 1.60 37 1.69
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.585 0.179 0.715- 72 1.00 41 1.69
59 0.012 0.593 0.152- 44 1.01
60 0.933 0.175 0.602- 53 1.00
61 0.183 0.174 0.156- 46 1.00
62 0.263 0.594 0.106- 47 1.01
63 0.030 0.620 0.733- 48 0.97
64 0.933 0.174 0.101- 57 1.00
65 0.184 0.176 0.655- 50 1.00
66 0.935 0.621 0.514- 51 0.97
67 0.513 0.593 0.153- 52 1.01
68 0.434 0.175 0.601- 45 1.00
69 0.683 0.174 0.156- 54 1.00
70 0.761 0.594 0.105- 55 1.01
71 0.433 0.174 0.101- 49 1.00
72 0.684 0.175 0.655- 58 1.00
73 0.412 0.757 0.670- 79 0.96
74 0.489 0.686 0.612- 80 1.47 11 1.76 42 1.76
75 0.804 0.676 0.718- 42 1.59
76 0.352 0.680 0.382- 11 1.59
77 0.536 0.686 0.859- 42 1.59
78 0.139 0.671 0.562- 11 1.60
79 0.408 0.794 0.687- 73 0.96
80 0.619 0.710 0.531- 74 1.47
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)
0.848835300 0.307676690 0.063596610
0.849231150 0.385146760 0.444231590
0.098800780 0.307414120 0.192696400
0.098258800 0.383671180 0.318135940
0.854709430 0.539807400 0.436534260
0.101116370 0.536568360 0.307347920
0.850089980 0.459439870 0.062707800
0.845222070 0.229666990 0.441998030
0.097758750 0.458424360 0.190493990
0.095067500 0.228987560 0.314238990
0.331490260 0.656108720 0.516219200
0.849358970 0.307897010 0.565251030
0.849659730 0.384084280 0.937979160
0.099393770 0.308750070 0.693334700
0.099451030 0.386659630 0.812894830
0.852671860 0.538494880 0.947404410
0.106377440 0.541062560 0.826683390
0.850166260 0.463458640 0.564283250
0.845225420 0.228997560 0.942399810
0.098813850 0.465190540 0.693365790
0.095458590 0.230003810 0.814979170
0.348882870 0.307436800 0.063623270
0.349090250 0.384990880 0.442867440
0.598877820 0.307747130 0.192988740
0.600143190 0.384030660 0.318467110
0.352364460 0.536839610 0.430506980
0.606615710 0.537467690 0.308974690
0.351493600 0.457871370 0.068495920
0.345045330 0.229653770 0.441825050
0.603482440 0.458872580 0.191494870
0.595134810 0.229167630 0.314294580
0.348733500 0.307875550 0.564584480
0.349116200 0.383887190 0.938595470
0.598710490 0.308332310 0.692700370
0.599317800 0.386026290 0.813281380
0.354380170 0.536298600 0.952930410
0.600505720 0.538989170 0.824469020
0.348425240 0.462653560 0.565265980
0.345223740 0.228886220 0.942594080
0.599723320 0.464039480 0.691723790
0.595068410 0.229711200 0.814955930
0.606176120 0.658726090 0.736565740
0.345040060 0.592939640 0.513446950
0.110154710 0.589876330 0.213289890
0.334504190 0.178252250 0.540934600
0.084278510 0.177193310 0.216162070
0.364312630 0.589222680 0.047658220
0.131324860 0.598966600 0.756505440
0.334415430 0.177201570 0.040929480
0.084672470 0.178993160 0.714733890
0.851124400 0.593178400 0.527933450
0.612740340 0.590365930 0.214185810
0.834458700 0.178263500 0.541154140
0.584518520 0.177381140 0.216167350
0.859894140 0.590824110 0.043840220
0.590939320 0.595650480 0.742403510
0.834398790 0.177290070 0.040726440
0.584545330 0.178642940 0.714871910
0.011753780 0.593441650 0.152131190
0.933412080 0.175161470 0.601510630
0.182992310 0.173777590 0.155834070
0.263313840 0.593725190 0.106160040
0.030351830 0.619849970 0.732747430
0.933077570 0.173868160 0.101093680
0.183753180 0.175542460 0.654568200
0.935374610 0.621198150 0.514409410
0.513052240 0.593452610 0.153385210
0.433519650 0.174979290 0.601145410
0.683201390 0.174028530 0.155802440
0.761263510 0.593930030 0.105110580
0.433125700 0.173902500 0.101305120
0.683616660 0.175342740 0.654638480
0.412491510 0.757125000 0.669933210
0.488668900 0.685709670 0.611912200
0.804143920 0.675840640 0.718407170
0.351832570 0.680403220 0.382181800
0.535942020 0.685931800 0.859282260
0.139166300 0.671359180 0.562030730
0.407989660 0.794294720 0.686735320
0.619008370 0.710312820 0.531001720
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)
0.84883530 0.30767669 0.06359661
0.84923115 0.38514676 0.44423159
0.09880078 0.30741412 0.19269640
0.09825880 0.38367118 0.31813594
0.85470943 0.53980740 0.43653426
0.10111637 0.53656836 0.30734792
0.85008998 0.45943987 0.06270780
0.84522207 0.22966699 0.44199803
0.09775875 0.45842436 0.19049399
0.09506750 0.22898756 0.31423899
0.33149026 0.65610872 0.51621920
0.84935897 0.30789701 0.56525103
0.84965973 0.38408428 0.93797916
0.09939377 0.30875007 0.69333470
0.09945103 0.38665963 0.81289483
0.85267186 0.53849488 0.94740441
0.10637744 0.54106256 0.82668339
0.85016626 0.46345864 0.56428325
0.84522542 0.22899756 0.94239981
0.09881385 0.46519054 0.69336579
0.09545859 0.23000381 0.81497917
0.34888287 0.30743680 0.06362327
0.34909025 0.38499088 0.44286744
0.59887782 0.30774713 0.19298874
0.60014319 0.38403066 0.31846711
0.35236446 0.53683961 0.43050698
0.60661571 0.53746769 0.30897469
0.35149360 0.45787137 0.06849592
0.34504533 0.22965377 0.44182505
0.60348244 0.45887258 0.19149487
0.59513481 0.22916763 0.31429458
0.34873350 0.30787555 0.56458448
0.34911620 0.38388719 0.93859547
0.59871049 0.30833231 0.69270037
0.59931780 0.38602629 0.81328138
0.35438017 0.53629860 0.95293041
0.60050572 0.53898917 0.82446902
0.34842524 0.46265356 0.56526598
0.34522374 0.22888622 0.94259408
0.59972332 0.46403948 0.69172379
0.59506841 0.22971120 0.81495593
0.60617612 0.65872609 0.73656574
0.34504006 0.59293964 0.51344695
0.11015471 0.58987633 0.21328989
0.33450419 0.17825225 0.54093460
0.08427851 0.17719331 0.21616207
0.36431263 0.58922268 0.04765822
0.13132486 0.59896660 0.75650544
0.33441543 0.17720157 0.04092948
0.08467247 0.17899316 0.71473389
0.85112440 0.59317840 0.52793345
0.61274034 0.59036593 0.21418581
0.83445870 0.17826350 0.54115414
0.58451852 0.17738114 0.21616735
0.85989414 0.59082411 0.04384022
0.59093932 0.59565048 0.74240351
0.83439879 0.17729007 0.04072644
0.58454533 0.17864294 0.71487191
0.01175378 0.59344165 0.15213119
0.93341208 0.17516147 0.60151063
0.18299231 0.17377759 0.15583407
0.26331384 0.59372519 0.10616004
0.03035183 0.61984997 0.73274743
0.93307757 0.17386816 0.10109368
0.18375318 0.17554246 0.65456820
0.93537461 0.62119815 0.51440941
0.51305224 0.59345261 0.15338521
0.43351965 0.17497929 0.60114541
0.68320139 0.17402853 0.15580244
0.76126351 0.59393003 0.10511058
0.43312570 0.17390250 0.10130512
0.68361666 0.17534274 0.65463848
0.41249151 0.75712500 0.66993321
0.48866890 0.68570967 0.61191220
0.80414392 0.67584064 0.71840717
0.35183257 0.68040322 0.38218180
0.53594202 0.68593180 0.85928226
0.13916630 0.67135918 0.56203073
0.40798966 0.79429472 0.68673532
0.61900837 0.71031282 0.53100172
position of ions in cartesian coordinates (Angst):
6.50470979 7.79228139 0.68921300
6.50774323 9.75430387 4.81425324
0.75712026 7.78563149 2.08830099
0.75296701 9.71693304 3.44772190
6.54972383 13.67127017 4.73083527
0.77486485 13.58923760 3.33080932
6.51432453 11.63586604 0.67958073
6.47702124 5.81659212 4.79004757
0.74913508 11.61014703 2.06443290
0.72851176 5.79938474 3.40548964
2.54024301 16.61674066 5.59440169
6.50872272 7.79786125 6.12577238
6.51102748 9.72739529 10.16512403
0.76166440 7.81946602 7.51384841
0.76210319 9.79261912 8.80955263
6.53410973 13.63802903 10.26726792
0.81518096 13.70305861 8.95898284
6.51490907 11.73764621 6.11528429
6.47704692 5.79963800 10.21303176
0.75722041 11.78150865 7.51418534
0.73150872 5.82512249 8.83214116
2.67352432 7.78620588 0.68950192
2.67511349 9.75035603 4.79946959
4.58926062 7.79406536 2.09146915
4.59895728 9.72603730 3.45131087
2.70020409 13.59610733 4.66551607
4.64855685 13.61201421 3.34843905
2.69353061 11.59614189 0.74230809
2.64411687 5.81625731 4.78817294
4.62454629 11.62149874 2.07527969
4.56057756 5.80394523 3.40609208
2.67237968 7.79731775 6.11854880
2.67531235 9.72240375 10.17180314
4.58797836 7.80888575 7.50697401
4.59263223 9.77657903 8.81374177
2.71565068 13.58240560 10.32715462
4.60173538 13.65054752 8.93498513
2.67001746 11.71725659 6.12593439
2.64548404 5.79681818 10.21513712
4.59573977 11.75235668 7.49639056
4.56006873 5.81771179 8.83188930
4.64518823 16.68302870 7.98235443
2.64407648 15.01690791 5.56435809
0.84412656 14.93932591 2.31147799
2.56333906 4.51445213 5.86224890
0.64583465 4.48763321 2.34260455
2.79176411 14.92277144 0.51648452
1.00635553 15.16954790 8.19844614
2.56265888 4.48784240 0.44356342
0.64885360 4.53321657 7.74575700
6.52225139 15.02295479 5.72135206
4.69549050 14.95172562 2.32118731
6.39454046 4.51473705 5.86462812
4.47922387 4.49239023 2.34266178
6.58945478 14.96332957 0.47510786
4.52842710 15.08556319 8.04561986
6.39408137 4.49008377 0.44136302
4.47942932 4.52434683 7.74725276
0.09007039 15.02962192 1.64868526
7.15283011 4.43617442 6.51872709
1.40228837 4.40112600 1.68881433
2.01780029 15.03680291 1.15048396
0.23258911 15.69844431 7.94097441
7.15026673 4.40341979 1.09557849
1.40811899 4.44582345 7.09372577
7.16786917 15.73258859 5.57478852
3.93157062 15.02989949 1.66227540
3.32210443 4.43156049 6.51476911
5.23544057 4.40748136 1.68847155
5.83363840 15.04199073 1.13911068
3.31908555 4.40428950 1.09786992
5.23862283 4.44076530 7.09448741
3.16096369 19.17509918 7.26024038
3.74471865 17.36642024 6.63145161
6.16223527 17.11647522 7.78556529
2.69612817 17.23202803 4.14180353
4.10697729 17.37204595 9.31226527
1.06644527 17.00297686 6.09087315
3.12646556 20.11646694 7.44232921
4.74352304 17.98952454 5.75460370
--------------------------------------------------------------------------------------------------------
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 810207. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9192. kBytes
fftplans : 75476. kBytes
grid : 187729. kBytes
one-center: 245. kBytes
wavefun : 507565. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 25 NGY = 83 NGZ = 35
(NGX = 80 NGY =252 NGZ =108)
gives a total of 72625 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 326.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2345
Maximum index for augmentation-charges 4211 (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) : 0.2092651E+04 (-0.1161465E+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 = 23166.76486503
-Hartree energ DENC = -37341.11687045
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.34042276
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01212838
eigenvalues EBANDS = -543.41243115
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2092.65121070 eV
energy without entropy = 2092.66333907 energy(sigma->0) = 2092.65525349
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) :-0.2233114E+04 (-0.2141838E+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 = 23166.76486503
-Hartree energ DENC = -37341.11687045
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.34042276
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00423462
eigenvalues EBANDS = -2776.54295917
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -140.46295432 eV
energy without entropy = -140.46718894 energy(sigma->0) = -140.46436586
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.3220100E+03 (-0.3188129E+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 = 23166.76486503
-Hartree energ DENC = -37341.11687045
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.34042276
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00322823
eigenvalues EBANDS = -3098.55194766
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -462.47294920 eV
energy without entropy = -462.47617743 energy(sigma->0) = -462.47402528
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.1257869E+02 (-0.1251314E+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 = 23166.76486503
-Hartree energ DENC = -37341.11687045
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.34042276
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00352706
eigenvalues EBANDS = -3111.13093563
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.05163834 eV
energy without entropy = -475.05516541 energy(sigma->0) = -475.05281403
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.4828541E+00 (-0.4823774E+00)
number of electron 325.9999972 magnetization
augmentation part 11.8341442 magnetization
Broyden mixing:
rms(total) = 0.42252E+01 rms(broyden)= 0.42211E+01
rms(prec ) = 0.43794E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23166.76486503
-Hartree energ DENC = -37341.11687045
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.34042276
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00354049
eigenvalues EBANDS = -3111.61380315
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.53449243 eV
energy without entropy = -475.53803292 energy(sigma->0) = -475.53567259
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.2939626E+02 (-0.1262556E+02)
number of electron 325.9999972 magnetization
augmentation part 9.5013734 magnetization
Broyden mixing:
rms(total) = 0.24916E+01 rms(broyden)= 0.24907E+01
rms(prec ) = 0.25181E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0709
1.0709
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23166.76486503
-Hartree energ DENC = -37736.21260770
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.26513189
PAW double counting = 19930.34225863 -19260.91319925
entropy T*S EENTRO = 0.00405084
eigenvalues EBANDS = -2706.27060732
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.13823369 eV
energy without entropy = -446.14228452 energy(sigma->0) = -446.13958397
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1752
total energy-change (2. order) :-0.1454319E+00 (-0.1573875E+01)
number of electron 325.9999974 magnetization
augmentation part 8.9432197 magnetization
Broyden mixing:
rms(total) = 0.10518E+01 rms(broyden)= 0.10516E+01
rms(prec ) = 0.10767E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1974
1.1974 1.1974
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23166.76486503
-Hartree energ DENC = -37805.57992396
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.14945183
PAW double counting = 28342.77397628 -27673.43070267
entropy T*S EENTRO = 0.00340151
eigenvalues EBANDS = -2642.84660783
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.28366561 eV
energy without entropy = -446.28706712 energy(sigma->0) = -446.28479945
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) : 0.5010308E+00 (-0.1823077E+00)
number of electron 325.9999974 magnetization
augmentation part 9.1615143 magnetization
Broyden mixing:
rms(total) = 0.44960E+00 rms(broyden)= 0.44955E+00
rms(prec ) = 0.46290E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4732
1.0401 1.0401 2.3393
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23166.76486503
-Hartree energ DENC = -37821.64537257
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.11128114
PAW double counting = 31716.50026401 -31046.93786686
entropy T*S EENTRO = 0.00323628
eigenvalues EBANDS = -2628.46091606
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.78263482 eV
energy without entropy = -445.78587110 energy(sigma->0) = -445.78371358
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) : 0.4597379E-01 (-0.5181461E-01)
number of electron 325.9999973 magnetization
augmentation part 9.2203794 magnetization
Broyden mixing:
rms(total) = 0.85300E-01 rms(broyden)= 0.85269E-01
rms(prec ) = 0.90470E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4388
2.5000 1.0962 1.0962 1.0627
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23166.76486503
-Hartree energ DENC = -37869.58085243
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.25569114
PAW double counting = 34770.78448550 -34101.43368676
entropy T*S EENTRO = 0.00326329
eigenvalues EBANDS = -2584.41230101
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.73666103 eV
energy without entropy = -445.73992432 energy(sigma->0) = -445.73774879
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.8987063E-02 (-0.1299774E-01)
number of electron 325.9999973 magnetization
augmentation part 9.1770219 magnetization
Broyden mixing:
rms(total) = 0.50238E-01 rms(broyden)= 0.50194E-01
rms(prec ) = 0.53716E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4634
2.3909 1.7726 0.9941 1.0797 1.0797
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23166.76486503
-Hartree energ DENC = -37881.08813531
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.02376585
PAW double counting = 35159.25343545 -34489.85727745
entropy T*S EENTRO = 0.00325439
eigenvalues EBANDS = -2573.72743026
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.74564809 eV
energy without entropy = -445.74890248 energy(sigma->0) = -445.74673289
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) :-0.3992891E-02 (-0.1976902E-02)
number of electron 325.9999973 magnetization
augmentation part 9.1911418 magnetization
Broyden mixing:
rms(total) = 0.17966E-01 rms(broyden)= 0.17951E-01
rms(prec ) = 0.21407E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4640
2.5515 1.9854 1.1613 0.9803 1.0528 1.0528
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23166.76486503
-Hartree energ DENC = -37880.32486651
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.89002757
PAW double counting = 35005.07099875 -34335.55282932
entropy T*S EENTRO = 0.00323795
eigenvalues EBANDS = -2574.48294866
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.74964098 eV
energy without entropy = -445.75287893 energy(sigma->0) = -445.75072030
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.2418332E-02 (-0.6020141E-03)
number of electron 325.9999973 magnetization
augmentation part 9.1940230 magnetization
Broyden mixing:
rms(total) = 0.10942E-01 rms(broyden)= 0.10937E-01
rms(prec ) = 0.13821E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4975
2.7616 2.4488 0.9430 1.1103 1.1103 1.0542 1.0542
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23166.76486503
-Hartree energ DENC = -37883.54617930
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.07149572
PAW double counting = 35009.96673213 -34340.44731137
entropy T*S EENTRO = 0.00323633
eigenvalues EBANDS = -2571.44677206
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.75205931 eV
energy without entropy = -445.75529564 energy(sigma->0) = -445.75313809
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.2196712E-02 (-0.2842400E-03)
number of electron 325.9999973 magnetization
augmentation part 9.1880845 magnetization
Broyden mixing:
rms(total) = 0.63644E-02 rms(broyden)= 0.63581E-02
rms(prec ) = 0.85254E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4207
2.6782 2.2927 1.0802 1.0438 1.1188 1.1188 1.0167 1.0167
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23166.76486503
-Hartree energ DENC = -37885.69269066
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.16694991
PAW double counting = 34990.83569449 -34321.30996843
entropy T*S EENTRO = 0.00323187
eigenvalues EBANDS = -2569.40421244
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.75425602 eV
energy without entropy = -445.75748790 energy(sigma->0) = -445.75533332
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) :-0.8741833E-03 (-0.4961119E-04)
number of electron 325.9999973 magnetization
augmentation part 9.1907136 magnetization
Broyden mixing:
rms(total) = 0.44269E-02 rms(broyden)= 0.44249E-02
rms(prec ) = 0.66908E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4149
2.8191 2.2794 1.5888 1.1140 1.1140 1.0083 1.0083 0.9714 0.8305
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23166.76486503
-Hartree energ DENC = -37885.62976894
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.15962862
PAW double counting = 34984.46154677 -34314.93828939
entropy T*S EENTRO = 0.00323198
eigenvalues EBANDS = -2569.45821848
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.75513021 eV
energy without entropy = -445.75836219 energy(sigma->0) = -445.75620753
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) :-0.1966681E-02 (-0.3914559E-04)
number of electron 325.9999973 magnetization
augmentation part 9.1900199 magnetization
Broyden mixing:
rms(total) = 0.29004E-02 rms(broyden)= 0.28989E-02
rms(prec ) = 0.45160E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5033
3.3819 2.3984 2.2696 1.0245 1.0245 1.0795 1.0795 1.1193 0.9019 0.7542
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23166.76486503
-Hartree energ DENC = -37886.44833405
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.19452345
PAW double counting = 34975.07617830 -34305.56371672
entropy T*S EENTRO = 0.00323147
eigenvalues EBANDS = -2568.66571857
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.75709689 eV
energy without entropy = -445.76032836 energy(sigma->0) = -445.75817405
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.2084607E-02 (-0.3263416E-04)
number of electron 325.9999973 magnetization
augmentation part 9.1908562 magnetization
Broyden mixing:
rms(total) = 0.24490E-02 rms(broyden)= 0.24479E-02
rms(prec ) = 0.31521E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5420
3.8495 2.5778 2.3962 1.0031 1.0031 1.0514 1.0514 1.0881 1.0881 0.9889
0.8641
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23166.76486503
-Hartree energ DENC = -37886.78817766
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.20071629
PAW double counting = 34965.52422521 -34296.01393913
entropy T*S EENTRO = 0.00323041
eigenvalues EBANDS = -2568.33197584
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.75918150 eV
energy without entropy = -445.76241191 energy(sigma->0) = -445.76025830
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.1115748E-02 (-0.2598044E-04)
number of electron 325.9999973 magnetization
augmentation part 9.1927861 magnetization
Broyden mixing:
rms(total) = 0.20230E-02 rms(broyden)= 0.20215E-02
rms(prec ) = 0.23564E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5565
4.2645 2.6116 2.3481 1.2324 1.2324 1.0514 1.0514 1.1273 0.9888 0.9888
0.8909 0.8909
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23166.76486503
-Hartree energ DENC = -37886.65119812
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.19235358
PAW double counting = 34968.65256928 -34299.13919777
entropy T*S EENTRO = 0.00323037
eigenvalues EBANDS = -2568.46479382
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.76029724 eV
energy without entropy = -445.76352761 energy(sigma->0) = -445.76137403
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.4480374E-03 (-0.8313147E-05)
number of electron 325.9999973 magnetization
augmentation part 9.1923319 magnetization
Broyden mixing:
rms(total) = 0.15591E-02 rms(broyden)= 0.15578E-02
rms(prec ) = 0.17763E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6282
5.0337 2.7544 2.3297 1.8704 1.0440 1.0440 1.0112 1.0112 1.0682 1.0682
1.1019 0.9149 0.9149
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23166.76486503
-Hartree energ DENC = -37886.60127339
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.19431036
PAW double counting = 34976.95247839 -34307.43818027
entropy T*S EENTRO = 0.00323025
eigenvalues EBANDS = -2568.51804985
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.76074528 eV
energy without entropy = -445.76397553 energy(sigma->0) = -445.76182203
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1568
total energy-change (2. order) :-0.2530330E-03 (-0.3272379E-05)
number of electron 325.9999973 magnetization
augmentation part 9.1921299 magnetization
Broyden mixing:
rms(total) = 0.87351E-03 rms(broyden)= 0.87313E-03
rms(prec ) = 0.10237E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7158
6.1855 3.0083 2.3882 2.3882 1.1039 1.1039 1.0585 1.0585 0.9308 0.9308
1.0102 1.0102 0.9218 0.9218
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23166.76486503
-Hartree energ DENC = -37886.49803428
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.19273555
PAW double counting = 34980.51658747 -34311.00236570
entropy T*S EENTRO = 0.00323050
eigenvalues EBANDS = -2568.61989109
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.76099831 eV
energy without entropy = -445.76422882 energy(sigma->0) = -445.76207515
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) :-0.1350209E-03 (-0.3804001E-05)
number of electron 325.9999973 magnetization
augmentation part 9.1918551 magnetization
Broyden mixing:
rms(total) = 0.73691E-03 rms(broyden)= 0.73603E-03
rms(prec ) = 0.81079E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6634
6.3412 3.0046 2.3953 2.3953 1.0112 1.0112 0.9839 0.9839 1.0151 1.0151
1.1007 1.1007 0.9307 0.9307 0.7311
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23166.76486503
-Hartree energ DENC = -37886.37547174
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.19161838
PAW double counting = 34982.93496924 -34313.42087408
entropy T*S EENTRO = 0.00323068
eigenvalues EBANDS = -2568.74134504
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.76113334 eV
energy without entropy = -445.76436402 energy(sigma->0) = -445.76221023
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1032
total energy-change (2. order) :-0.2940022E-04 (-0.7371551E-06)
number of electron 325.9999973 magnetization
augmentation part 9.1916701 magnetization
Broyden mixing:
rms(total) = 0.52610E-03 rms(broyden)= 0.52595E-03
rms(prec ) = 0.58707E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6803
6.7395 3.0687 2.4105 2.4105 1.0668 1.0668 1.2860 1.2860 1.0034 1.0034
0.9149 0.9149 0.9346 0.9346 0.9219 0.9219
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23166.76486503
-Hartree energ DENC = -37886.33329182
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.19165325
PAW double counting = 34982.63290518 -34313.11876898
entropy T*S EENTRO = 0.00323066
eigenvalues EBANDS = -2568.78363026
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.76116274 eV
energy without entropy = -445.76439340 energy(sigma->0) = -445.76223962
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1144
total energy-change (2. order) :-0.3705689E-04 (-0.8110126E-06)
number of electron 325.9999973 magnetization
augmentation part 9.1917136 magnetization
Broyden mixing:
rms(total) = 0.39546E-03 rms(broyden)= 0.39522E-03
rms(prec ) = 0.44412E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6746
7.0747 3.0184 2.4544 2.4544 0.9865 0.9865 1.3251 1.3251 1.0113 1.0113
1.1563 1.0456 1.0456 0.9786 0.9786 0.8423 0.7728
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23166.76486503
-Hartree energ DENC = -37886.25839205
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.19066921
PAW double counting = 34981.09254063 -34311.57783340
entropy T*S EENTRO = 0.00323065
eigenvalues EBANDS = -2568.85815407
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.76119979 eV
energy without entropy = -445.76443044 energy(sigma->0) = -445.76227668
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1032
total energy-change (2. order) :-0.2632639E-04 (-0.1928987E-06)
number of electron 325.9999973 magnetization
augmentation part 9.1916964 magnetization
Broyden mixing:
rms(total) = 0.31379E-03 rms(broyden)= 0.31375E-03
rms(prec ) = 0.35131E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7362
7.4545 3.4960 2.6285 2.3288 2.3288 1.0356 1.0356 1.1500 1.1500 1.0453
1.0453 0.9257 0.9257 1.1410 0.9809 0.9809 0.8351 0.7645
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23166.76486503
-Hartree energ DENC = -37886.20564337
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.19081373
PAW double counting = 34979.77255759 -34310.25814158
entropy T*S EENTRO = 0.00323064
eigenvalues EBANDS = -2568.91078237
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.76122612 eV
energy without entropy = -445.76445676 energy(sigma->0) = -445.76230300
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1128
total energy-change (2. order) :-0.2300413E-04 (-0.2374662E-06)
number of electron 325.9999973 magnetization
augmentation part 9.1917304 magnetization
Broyden mixing:
rms(total) = 0.12500E-03 rms(broyden)= 0.12486E-03
rms(prec ) = 0.14746E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7308
7.6145 3.6993 2.7782 2.3691 2.3691 1.0471 1.0471 1.2083 1.2083 0.9728
0.9728 0.9938 0.9938 1.0340 1.0340 1.0087 0.8604 0.8368 0.8368
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23166.76486503
-Hartree energ DENC = -37886.12653528
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.19004096
PAW double counting = 34978.95814074 -34309.44398929
entropy T*S EENTRO = 0.00323061
eigenvalues EBANDS = -2568.98887611
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.76124912 eV
energy without entropy = -445.76447973 energy(sigma->0) = -445.76232599
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1008
total energy-change (2. order) :-0.9245883E-05 (-0.2396423E-06)
number of electron 325.9999973 magnetization
augmentation part 9.1917304 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23166.76486503
-Hartree energ DENC = -37886.09349552
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.18991781
PAW double counting = 34978.98768269 -34309.47352724
entropy T*S EENTRO = 0.00323060
eigenvalues EBANDS = -2569.02180593
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.76125837 eV
energy without entropy = -445.76448896 energy(sigma->0) = -445.76233523
--------------------------------------------------------------------------------------------------------
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 -89.2714 2 -89.3137 3 -89.2641 4 -89.2970 5 -89.5900
6 -89.5475 7 -89.1946 8 -89.6276 9 -89.1839 10 -89.6204
11 -91.3888 12 -89.2368 13 -89.2856 14 -89.2502 15 -89.3246
16 -89.5794 17 -89.5554 18 -89.3081 19 -89.6245 20 -89.3110
21 -89.6301 22 -89.2637 23 -89.3420 24 -89.2658 25 -89.2886
26 -89.7621 27 -89.5318 28 -89.1578 29 -89.6269 30 -89.1748
31 -89.6217 32 -89.2478 33 -89.2885 34 -89.2517 35 -89.3366
36 -89.5166 37 -89.8306 38 -89.3453 39 -89.6164 40 -89.3727
41 -89.6310 42 -91.3097 43 -76.8509 44 -76.4790 45 -76.4389
46 -76.4422 47 -76.4426 48 -76.3595 49 -76.4416 50 -76.4406
51 -76.4257 52 -76.4077 53 -76.4344 54 -76.4442 55 -76.4917
56 -76.8844 57 -76.4483 58 -76.4373 59 -39.7375 60 -39.7610
61 -39.7899 62 -39.7076 63 -40.4193 64 -39.7930 65 -39.7608
66 -40.5611 67 -39.5956 68 -39.7694 69 -39.7928 70 -39.7059
71 -39.7894 72 -39.7576 73 -39.6953 74 -71.0030 75 -81.5885
76 -81.3704 77 -81.2936 78 -81.7882 79 -79.3799 80 -81.7834
E-fermi : -0.0474 XC(G=0): -5.5329 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.2016 2.00000
2 -26.0403 2.00000
3 -25.8332 2.00000
4 -25.4454 2.00000
5 -25.3513 2.00000
6 -23.7052 2.00000
7 -21.2440 2.00000
8 -21.1752 2.00000
9 -21.1320 2.00000
10 -20.9678 2.00000
11 -20.8739 2.00000
12 -20.7431 2.00000
13 -20.6828 2.00000
14 -20.6524 2.00000
15 -20.6488 2.00000
16 -20.6468 2.00000
17 -20.6452 2.00000
18 -20.6435 2.00000
19 -20.6383 2.00000
20 -20.2083 2.00000
21 -20.1471 2.00000
22 -20.1185 2.00000
23 -16.4928 2.00000
24 -11.8655 2.00000
25 -11.2478 2.00000
26 -11.0563 2.00000
27 -10.7964 2.00000
28 -10.7486 2.00000
29 -10.5993 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
19.125 26.687 0.002 0.001 0.000 0.003 0.001 0.000
26.687 37.244 0.002 0.001 0.000 0.004 0.002 0.000
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0.003 0.004 7.991 -0.001 -0.000 14.910 -0.001 -0.000
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0.000 0.000 -0.000 -0.000 7.990 -0.000 -0.000 14.909
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 29370.27143-34762.78248 28559.21025 54.48456 -14.52096 -83.20840
Hartree 33763.04220-28497.08487 32620.04536 0.44605 27.04306 -8.14692
E(xc) -1328.98286 -1330.11320 -1327.91260 0.23035 -0.09849 -0.25706
Local -67388.08395 58996.82365-65415.63997 -48.67561 -24.03150 70.38641
n-local 904.60005 905.75713 904.74180 1.52435 -2.82821 -0.73633
augment -25.38838 -20.16875 -22.21613 -0.99806 1.05690 3.04767
Kinetic 4561.18872 4544.22566 4517.53014 -6.96755 12.66407 18.72145
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 1.2038636 -18.7862111 -19.6844901 0.0440874 -0.7151253 -0.1931888
in kB 0.9170517 -14.3105314 -14.9948019 0.0335839 -0.5447518 -0.1471630
external PRESSURE = -9.4627605 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)
-----------------------------------------------------------------------------------
6.50471 7.79228 0.68921 -0.005329 0.006266 0.013411
6.50774 9.75430 4.81425 0.014437 -0.004298 0.019017
0.75712 7.78563 2.08830 -0.003650 0.011026 -0.010002
0.75297 9.71693 3.44772 -0.003928 -0.015860 -0.022749
6.54972 13.67127 4.73084 -0.025979 -0.018852 -0.024540
0.77486 13.58924 3.33081 -0.016127 -0.008012 -0.038320
6.51432 11.63587 0.67958 -0.003475 -0.079771 0.046802
6.47702 5.81659 4.79005 0.000263 -0.006533 0.013769
0.74914 11.61015 2.06443 0.040080 -0.027929 -0.001480
0.72851 5.79938 3.40549 -0.002583 -0.000828 -0.015812
2.54024 16.61674 5.59440 0.092245 -0.155481 -0.288999
6.50872 7.79786 6.12577 -0.005012 -0.002306 -0.006141
6.51103 9.72740 10.16512 -0.014602 -0.042054 0.004379
0.76166 7.81947 7.51385 -0.008195 -0.032012 -0.021356
0.76210 9.79262 8.80955 0.012356 -0.033949 0.017418
6.53411 13.63803 10.26727 0.044338 -0.025053 0.025439
0.81518 13.70306 8.95898 -0.020059 -0.132724 0.002846
6.51491 11.73765 6.11528 0.010361 0.008122 0.017421
6.47705 5.79964 10.21303 0.002844 0.016196 0.015941
0.75722 11.78151 7.51419 0.003804 0.021851 0.009979
0.73151 5.82512 8.83214 -0.000456 -0.017465 0.002967
2.67352 7.78621 0.68950 0.008274 0.016676 0.016147
2.67511 9.75036 4.79947 -0.001289 0.042153 0.005847
4.58926 7.79407 2.09147 0.009306 -0.007858 -0.024783
4.59896 9.72604 3.45131 0.011102 -0.041703 -0.023246
2.70020 13.59611 4.66552 -0.008135 0.065992 0.014161
4.64856 13.61201 3.34844 -0.031527 0.010809 -0.001302
2.69353 11.59614 0.74231 -0.015387 0.011462 -0.044680
2.64412 5.81626 4.78817 0.005391 -0.022283 0.002730
4.62455 11.62150 2.07528 -0.032778 0.002144 0.065720
4.56058 5.80395 3.40609 0.008563 0.009098 -0.014278
2.67238 7.79732 6.11855 0.006958 0.002756 0.003001
2.67531 9.72240 10.17180 0.018356 -0.005336 0.030604
4.58798 7.80889 7.50697 0.011963 -0.009248 0.001701
4.59263 9.77658 8.81374 -0.009781 -0.035475 0.003140
2.71565 13.58241 10.32715 -0.073472 0.003768 -0.007082
4.60174 13.65055 8.93499 -0.071360 0.167860 -0.053506
2.67002 11.71726 6.12593 -0.006020 0.085824 -0.016095
2.64548 5.79682 10.21514 0.008922 0.001290 0.018302
4.59574 11.75236 7.49639 0.003853 -0.012750 -0.035994
4.56007 5.81771 8.83189 0.011635 -0.005907 -0.009590
4.64519 16.68303 7.98235 -0.049646 -0.000070 0.087483
2.64408 15.01691 5.56436 0.072304 -0.012406 0.044593
0.84413 14.93933 2.31148 0.047819 -0.017777 0.036052
2.56334 4.51445 5.86225 -0.022240 -0.008450 -0.012709
0.64583 4.48763 2.34260 -0.020033 0.003919 0.017656
2.79176 14.92277 0.51648 0.066473 -0.014847 -0.052947
1.00636 15.16955 8.19845 0.140259 0.073797 -0.041786
2.56266 4.48784 0.44356 -0.020355 -0.001651 -0.019010
0.64885 4.53322 7.74576 -0.022946 0.005941 0.016169
6.52225 15.02295 5.72135 -0.159695 -0.173389 0.020402
4.69549 14.95173 2.32119 0.071706 -0.022348 0.029836
6.39454 4.51474 5.86463 -0.019143 0.001022 -0.016716
4.47922 4.49239 2.34266 -0.018554 0.011882 0.019019
6.58945 14.96333 0.47511 0.039757 0.025015 -0.020349
4.52843 15.08556 8.04562 -0.119135 -0.177711 0.173518
6.39408 4.49008 0.44136 -0.015490 0.016164 -0.022698
4.47943 4.52435 7.74725 -0.021242 0.005648 0.016979
0.09007 15.02962 1.64869 -0.046936 0.009574 0.003809
7.15283 4.43617 6.51873 0.020509 0.006339 0.011697
1.40229 4.40113 1.68881 0.019061 0.011951 -0.006631
2.01780 15.03680 1.15048 -0.028866 -0.024326 0.031197
0.23259 15.69844 7.94097 -0.140623 0.038363 -0.032616
7.15027 4.40342 1.09558 0.018577 0.012201 0.006576
1.40812 4.44582 7.09373 0.021555 0.011330 -0.008182
7.16787 15.73259 5.57479 0.116876 0.181955 -0.057652
3.93157 15.02990 1.66228 -0.030917 -0.006210 0.017631
3.32210 4.43156 6.51477 0.021500 0.009367 0.015492
5.23544 4.40748 1.68847 0.017271 0.008390 -0.008528
5.83364 15.04199 1.13911 -0.043550 0.002529 0.034871
3.31909 4.40429 1.09787 0.017313 0.008431 0.007821
5.23862 4.44077 7.09449 0.021056 0.008048 -0.007547
3.16096 19.17510 7.26024 0.033200 0.455058 0.062633
3.74472 17.36642 6.63145 0.086278 0.248276 -0.117887
6.16224 17.11648 7.78557 0.244063 0.046489 0.161760
2.69613 17.23203 4.14180 0.032819 0.104644 -0.016798
4.10698 17.37205 9.31227 0.012716 -0.116638 -0.055350
1.06645 17.00298 6.09087 0.007248 0.159377 0.040752
3.12647 20.11647 7.44233 -0.034098 -0.523120 -0.084964
4.74352 17.98952 5.75460 -0.280799 -0.106369 0.035639
-----------------------------------------------------------------------------------
total drift: 0.045500 -0.004224 -0.013288
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.7612583689 eV
energy without entropy= -445.7644889648 energy(sigma->0) = -445.76233523
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.925 0.057 1.705
2 0.722 0.931 0.062 1.715
3 0.723 0.927 0.057 1.707
4 0.722 0.934 0.063 1.719
5 0.705 0.925 0.155 1.785
6 0.708 0.933 0.149 1.791
7 0.724 0.946 0.061 1.730
8 0.706 0.915 0.147 1.769
9 0.723 0.947 0.061 1.731
10 0.706 0.917 0.148 1.771
11 0.629 0.958 0.491 2.077
12 0.724 0.930 0.058 1.711
13 0.722 0.936 0.063 1.721
14 0.724 0.928 0.057 1.709
15 0.722 0.929 0.062 1.712
16 0.708 0.932 0.151 1.791
17 0.706 0.927 0.160 1.793
18 0.723 0.928 0.057 1.708
19 0.706 0.916 0.147 1.770
20 0.724 0.923 0.056 1.703
21 0.706 0.915 0.147 1.769
22 0.723 0.926 0.057 1.707
23 0.722 0.929 0.061 1.713
24 0.723 0.926 0.057 1.706
25 0.722 0.935 0.063 1.720
26 0.708 0.912 0.152 1.772
27 0.708 0.929 0.150 1.787
28 0.723 0.949 0.061 1.733
29 0.706 0.916 0.148 1.770
30 0.723 0.946 0.060 1.730
31 0.706 0.916 0.147 1.770
32 0.724 0.930 0.058 1.711
33 0.722 0.934 0.062 1.718
34 0.724 0.928 0.057 1.709
35 0.722 0.928 0.061 1.712
36 0.708 0.934 0.150 1.792
37 0.706 0.909 0.149 1.764
38 0.722 0.928 0.057 1.707
39 0.706 0.918 0.148 1.771
40 0.722 0.926 0.057 1.706
41 0.706 0.915 0.147 1.769
42 0.628 0.959 0.493 2.080
43 1.236 2.974 0.005 4.216
44 1.247 2.932 0.009 4.188
45 1.247 2.932 0.009 4.188
46 1.247 2.931 0.009 4.187
47 1.246 2.936 0.009 4.191
48 1.246 2.942 0.010 4.198
49 1.247 2.931 0.009 4.187
50 1.247 2.932 0.009 4.188
51 1.246 2.939 0.010 4.195
52 1.247 2.932 0.009 4.189
53 1.247 2.932 0.009 4.188
54 1.247 2.931 0.009 4.187
55 1.247 2.933 0.009 4.189
56 1.236 2.970 0.005 4.211
57 1.247 2.931 0.009 4.187
58 1.247 2.932 0.009 4.188
59 0.138 0.006 0.000 0.144
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.138 0.006 0.000 0.144
63 0.151 0.006 0.000 0.157
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 0.137 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 0.137 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 0.139 0.007 0.001 0.146
74 0.988 2.060 0.019 3.067
75 1.473 3.756 0.006 5.235
76 1.475 3.749 0.006 5.231
77 1.476 3.746 0.006 5.227
78 1.473 3.754 0.005 5.233
79 1.473 3.740 0.008 5.220
80 1.494 3.630 0.009 5.133
--------------------------------------------------
tot 61.79 110.55 5.01 177.35
total amount of memory used by VASP MPI-rank0 810207. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9192. 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): 705.698
User time (sec): 704.186
System time (sec): 1.512
Elapsed time (sec): 705.723
Maximum memory used (kb): 1561792.
Average memory used (kb): N/A
Minor page faults: 153501
Major page faults: 0
Voluntary context switches: 7372