iterations/neb0_image06_iter49_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 19:11:03
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 2.37 3 2.37 24 2.37 19 2.39
2 0.850 0.385 0.444- 4 2.35 25 2.35 12 2.36 18 2.38
3 0.099 0.307 0.192- 4 2.36 1 2.37 22 2.37 10 2.39
4 0.099 0.384 0.318- 9 2.34 2 2.35 23 2.35 3 2.36
5 0.856 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 26 2.34 5 2.35 9 2.36
7 0.850 0.459 0.066- 13 2.34 9 2.35 30 2.35 16 2.37
8 0.845 0.230 0.442- 53 1.69 10 2.36 31 2.36 12 2.39
9 0.100 0.459 0.192- 4 2.34 28 2.35 7 2.35 6 2.36
10 0.095 0.229 0.314- 46 1.69 8 2.36 29 2.36 3 2.39
11 0.318 0.656 0.521- 76 1.59 43 1.61 78 1.61 74 1.78
12 0.849 0.308 0.565- 2 2.36 34 2.36 14 2.37 8 2.39
13 0.849 0.384 0.938- 7 2.34 35 2.35 15 2.35 1 2.37
14 0.099 0.309 0.694- 12 2.37 32 2.37 15 2.37 21 2.40
15 0.100 0.387 0.813- 13 2.35 33 2.35 14 2.37 20 2.40
16 0.850 0.538 0.948- 55 1.69 37 2.35 17 2.35 7 2.37
17 0.104 0.542 0.826- 48 1.67 36 2.33 16 2.35 20 2.41
18 0.851 0.464 0.563- 20 2.36 40 2.36 2 2.38 5 2.38
19 0.845 0.229 0.942- 57 1.69 21 2.36 41 2.36 1 2.39
20 0.100 0.466 0.692- 18 2.36 38 2.36 15 2.40 17 2.41
21 0.096 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.40
22 0.349 0.308 0.063- 33 2.36 24 2.37 3 2.37 39 2.39
23 0.349 0.386 0.444- 4 2.35 25 2.35 32 2.36 38 2.38
24 0.599 0.308 0.192- 25 2.37 22 2.37 1 2.37 31 2.39
25 0.600 0.384 0.319- 30 2.35 2 2.35 23 2.35 24 2.37
26 0.355 0.538 0.430- 43 1.69 27 2.34 6 2.34 38 2.37
27 0.608 0.539 0.309- 52 1.69 26 2.34 5 2.35 30 2.37
28 0.352 0.459 0.069- 36 2.34 33 2.34 9 2.35 30 2.35
29 0.345 0.230 0.442- 45 1.69 31 2.36 10 2.36 32 2.40
30 0.602 0.460 0.194- 25 2.35 28 2.35 7 2.35 27 2.37
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 2.40
33 0.350 0.384 0.939- 28 2.34 35 2.35 15 2.35 22 2.36
34 0.599 0.308 0.693- 12 2.36 32 2.37 35 2.37 41 2.39
35 0.599 0.386 0.813- 13 2.35 33 2.35 34 2.37 40 2.38
36 0.350 0.536 0.952- 47 1.69 17 2.33 37 2.34 28 2.34
37 0.597 0.539 0.825- 56 1.69 36 2.34 16 2.35 40 2.39
38 0.350 0.464 0.564- 40 2.36 20 2.36 26 2.37 23 2.38
39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.39
40 0.601 0.464 0.690- 38 2.36 18 2.36 35 2.38 37 2.39
41 0.595 0.230 0.815- 58 1.69 39 2.36 19 2.36 34 2.39
42 0.602 0.659 0.739- 77 1.59 75 1.60 56 1.61 74 1.80
43 0.356 0.593 0.519- 11 1.61 26 1.69
44 0.111 0.590 0.212- 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 0.046- 62 1.01 36 1.69
48 0.141 0.603 0.769- 63 0.97 17 1.67
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.085 0.179 0.714- 65 1.01 21 1.69
51 0.858 0.593 0.533- 66 0.97 5 1.68
52 0.614 0.591 0.213- 67 1.01 27 1.69
53 0.834 0.178 0.541- 60 1.01 8 1.69
54 0.585 0.178 0.216- 69 1.00 31 1.69
55 0.861 0.590 0.044- 70 1.01 16 1.69
56 0.594 0.595 0.743- 42 1.61 37 1.69
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 0.264 0.594 0.105- 47 1.01
63 0.052 0.620 0.720- 48 0.97
64 0.933 0.174 0.101- 57 1.00
65 0.184 0.176 0.654- 50 1.01
66 0.941 0.621 0.520- 51 0.97
67 0.514 0.594 0.152- 52 1.01
68 0.434 0.175 0.601- 45 1.00
69 0.683 0.174 0.156- 54 1.00
70 0.762 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 0.432 0.754 0.656- 79 0.95
74 0.472 0.687 0.618- 80 1.48 11 1.78 42 1.80
75 0.796 0.680 0.717- 42 1.60
76 0.313 0.680 0.386- 11 1.59
77 0.540 0.683 0.868- 42 1.59
78 0.127 0.669 0.573- 11 1.61
79 0.430 0.791 0.666- 73 0.95
80 0.600 0.701 0.520- 74 1.48
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)
0.849111410 0.307628800 0.063424070
0.849815810 0.385180270 0.443930990
0.099059450 0.307445800 0.192187020
0.099106150 0.383562170 0.318292300
0.856415170 0.540618900 0.436845780
0.102828970 0.537587110 0.307298750
0.849763310 0.458919190 0.066013740
0.845332990 0.229711080 0.441972910
0.099799190 0.458646500 0.191891960
0.095170160 0.228968200 0.314071950
0.318225640 0.655578450 0.520627270
0.849404650 0.307988400 0.565473200
0.849495230 0.384180010 0.938344300
0.099345530 0.308965110 0.693517410
0.100093550 0.387407870 0.813436550
0.850288500 0.537715210 0.948111210
0.103667210 0.542267050 0.825837270
0.850980420 0.463833180 0.563376200
0.845327170 0.228958010 0.942410600
0.099813210 0.466474120 0.691782050
0.095525480 0.229980910 0.815171570
0.349116460 0.307642670 0.063477980
0.349094030 0.385571980 0.443505990
0.599090890 0.307727050 0.192209390
0.599902280 0.383809840 0.318816580
0.354656720 0.538027890 0.430012080
0.607834180 0.538970920 0.309183000
0.351612530 0.458500560 0.068617040
0.345224260 0.229577490 0.441772640
0.601819810 0.459510220 0.194104000
0.595340170 0.229280670 0.314161010
0.348886050 0.308073070 0.565051630
0.350084870 0.384342510 0.939120670
0.599014640 0.308371220 0.692913700
0.599461410 0.386295360 0.813216230
0.349743420 0.536383460 0.951871440
0.597332830 0.538917810 0.825185860
0.349720830 0.464127710 0.564010050
0.345502630 0.228936010 0.942554860
0.600505210 0.464438890 0.690483210
0.595322420 0.229659530 0.814937720
0.602278330 0.658765230 0.739259310
0.355720880 0.592973100 0.518900310
0.111365690 0.590131850 0.211519230
0.334587020 0.178060700 0.540622890
0.084229610 0.177134840 0.216124850
0.364390950 0.589181630 0.046407750
0.141240800 0.602534790 0.768521950
0.334368700 0.177275650 0.040936080
0.084580710 0.179179010 0.714361000
0.857758230 0.592505340 0.533158600
0.613740620 0.591348050 0.213138400
0.834330400 0.178258340 0.540952620
0.584592950 0.177524620 0.216027190
0.861083390 0.590252800 0.044087670
0.593692070 0.595440510 0.742870650
0.834490930 0.177300480 0.040782000
0.584473920 0.178670930 0.714674690
0.012225580 0.593208980 0.150308010
0.933409210 0.175236360 0.601322360
0.183091970 0.173829140 0.155803230
0.263837350 0.593649630 0.105486690
0.052400080 0.620499830 0.720037550
0.933324760 0.173953420 0.101117770
0.183930740 0.175729970 0.654323010
0.940559770 0.621119490 0.520050780
0.513673390 0.593752950 0.152318750
0.433586110 0.174840320 0.600968390
0.683431470 0.174176150 0.155707180
0.762079880 0.594021030 0.104992140
0.433239300 0.174024470 0.101259760
0.683671120 0.175446720 0.654439870
0.431840180 0.753708210 0.656382910
0.471715610 0.687414410 0.618349890
0.796371700 0.679668000 0.716913530
0.312670770 0.679928210 0.385604540
0.539657520 0.682593930 0.867639330
0.126835570 0.669470990 0.573168460
0.430139660 0.791055580 0.666137480
0.599590970 0.700787420 0.520352290
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)
0.84911141 0.30762880 0.06342407
0.84981581 0.38518027 0.44393099
0.09905945 0.30744580 0.19218702
0.09910615 0.38356217 0.31829230
0.85641517 0.54061890 0.43684578
0.10282897 0.53758711 0.30729875
0.84976331 0.45891919 0.06601374
0.84533299 0.22971108 0.44197291
0.09979919 0.45864650 0.19189196
0.09517016 0.22896820 0.31407195
0.31822564 0.65557845 0.52062727
0.84940465 0.30798840 0.56547320
0.84949523 0.38418001 0.93834430
0.09934553 0.30896511 0.69351741
0.10009355 0.38740787 0.81343655
0.85028850 0.53771521 0.94811121
0.10366721 0.54226705 0.82583727
0.85098042 0.46383318 0.56337620
0.84532717 0.22895801 0.94241060
0.09981321 0.46647412 0.69178205
0.09552548 0.22998091 0.81517157
0.34911646 0.30764267 0.06347798
0.34909403 0.38557198 0.44350599
0.59909089 0.30772705 0.19220939
0.59990228 0.38380984 0.31881658
0.35465672 0.53802789 0.43001208
0.60783418 0.53897092 0.30918300
0.35161253 0.45850056 0.06861704
0.34522426 0.22957749 0.44177264
0.60181981 0.45951022 0.19410400
0.59534017 0.22928067 0.31416101
0.34888605 0.30807307 0.56505163
0.35008487 0.38434251 0.93912067
0.59901464 0.30837122 0.69291370
0.59946141 0.38629536 0.81321623
0.34974342 0.53638346 0.95187144
0.59733283 0.53891781 0.82518586
0.34972083 0.46412771 0.56401005
0.34550263 0.22893601 0.94255486
0.60050521 0.46443889 0.69048321
0.59532242 0.22965953 0.81493772
0.60227833 0.65876523 0.73925931
0.35572088 0.59297310 0.51890031
0.11136569 0.59013185 0.21151923
0.33458702 0.17806070 0.54062289
0.08422961 0.17713484 0.21612485
0.36439095 0.58918163 0.04640775
0.14124080 0.60253479 0.76852195
0.33436870 0.17727565 0.04093608
0.08458071 0.17917901 0.71436100
0.85775823 0.59250534 0.53315860
0.61374062 0.59134805 0.21313840
0.83433040 0.17825834 0.54095262
0.58459295 0.17752462 0.21602719
0.86108339 0.59025280 0.04408767
0.59369207 0.59544051 0.74287065
0.83449093 0.17730048 0.04078200
0.58447392 0.17867093 0.71467469
0.01222558 0.59320898 0.15030801
0.93340921 0.17523636 0.60132236
0.18309197 0.17382914 0.15580323
0.26383735 0.59364963 0.10548669
0.05240008 0.62049983 0.72003755
0.93332476 0.17395342 0.10111777
0.18393074 0.17572997 0.65432301
0.94055977 0.62111949 0.52005078
0.51367339 0.59375295 0.15231875
0.43358611 0.17484032 0.60096839
0.68343147 0.17417615 0.15570718
0.76207988 0.59402103 0.10499214
0.43323930 0.17402447 0.10125976
0.68367112 0.17544672 0.65443987
0.43184018 0.75370821 0.65638291
0.47171561 0.68741441 0.61834989
0.79637170 0.67966800 0.71691353
0.31267077 0.67992821 0.38560454
0.53965752 0.68259393 0.86763933
0.12683557 0.66947099 0.57316846
0.43013966 0.79105558 0.66613748
0.59959097 0.70078742 0.52035229
position of ions in cartesian coordinates (Angst):
6.50682565 7.79106851 0.68734314
6.51222353 9.75515255 4.81099556
0.75910247 7.78643382 2.08278070
0.75946034 9.71417223 3.44941641
6.56279509 13.69182239 4.73421130
0.78798868 13.61503867 3.33027645
6.51182122 11.62267919 0.71540806
6.47787124 5.81770875 4.78977534
0.76477117 11.61577299 2.07958306
0.72929845 5.79889443 3.40367938
2.43859490 16.60331094 5.64217309
6.50907277 7.80017582 6.12818009
6.50976690 9.72981977 10.16908115
0.76129473 7.82491217 7.51582849
0.76702688 9.81156920 8.81542339
6.51584580 13.61828295 10.27492769
0.79441220 13.73356376 8.94981321
6.52114806 11.74713188 6.10545436
6.47782664 5.79863635 10.21314870
0.76487861 11.81401686 7.49702194
0.73202131 5.82454252 8.83422625
2.67531434 7.79141979 0.68792737
2.67514246 9.76507308 4.80638973
4.59089340 7.79355681 2.08302313
4.59711116 9.72044477 3.45509817
2.71776991 13.62620195 4.66015271
4.65789410 13.65008531 3.35069656
2.69444198 11.61207688 0.74362070
2.64548803 5.81432543 4.78760496
4.61180539 11.63764773 2.10355552
4.56215126 5.80680810 3.40464455
2.67354869 7.80232019 6.12361143
2.68273537 9.73393528 10.17749487
4.59030909 7.80987119 7.50928592
4.59373273 9.78339355 8.81303572
2.68011880 13.58455478 10.31567828
4.57742121 13.64874024 8.94275371
2.67994569 11.75459121 6.11232355
2.64762120 5.79807918 10.21471208
4.60173147 11.76247222 7.48294607
4.56201524 5.81640319 8.83169196
4.61531907 16.68401997 8.01154535
2.72592468 15.01775533 5.62345757
0.85340642 14.94579726 2.29228889
2.56397379 4.50960090 5.85887082
0.64545992 4.48615238 2.34220119
2.79236429 14.92173180 0.50293285
1.08234237 15.25991660 8.32867219
2.56230078 4.48971857 0.44363494
0.64815044 4.53792344 7.74171589
6.57308709 15.00590874 5.77797837
4.70315575 14.97659898 2.30983626
6.39355729 4.51460637 5.86244419
4.47979424 4.49602403 2.34114283
6.59856813 14.94886046 0.47778954
4.54952170 15.08024544 8.05068238
6.39478745 4.49034742 0.44196514
4.47888210 4.52505571 7.74511543
0.09368584 15.02372927 1.62892698
7.15280812 4.43807110 6.51668676
1.40305208 4.40243157 1.68848011
2.02181200 15.03488926 1.14318669
0.40154705 15.71490279 7.80323414
7.15216097 4.40557911 1.09583956
1.40947965 4.45057237 7.09106858
7.20760357 15.73059643 5.63592552
3.93633055 15.03750596 1.65071790
3.32261372 4.42804091 6.51285069
5.23720370 4.41122001 1.68743919
5.83989433 15.04429541 1.13782712
3.31995608 4.40737853 1.09737835
5.23904016 4.44339872 7.09233503
3.30923448 19.08856487 7.11339226
3.61480389 17.40959483 6.70121853
6.10267597 17.21340770 7.76937832
2.39602738 17.21999783 4.17889666
4.13544954 17.28751039 9.40283301
0.97195366 16.95515619 6.21157562
3.29620323 20.03443183 7.21910507
4.59472556 17.74828236 5.63919306
--------------------------------------------------------------------------------------------------------
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 810244. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9229. 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 2373
Maximum index for augmentation-charges 4214 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) : 0.2093693E+04 (-0.1161106E+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 = 23413.57697347
-Hartree energ DENC = -37591.41580310
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.30971344
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01729137
eigenvalues EBANDS = -538.84806483
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2093.69288050 eV
energy without entropy = 2093.71017186 energy(sigma->0) = 2093.69864429
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.2233933E+04 (-0.2145971E+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 = 23413.57697347
-Hartree energ DENC = -37591.41580310
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.30971344
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00677979
eigenvalues EBANDS = -2772.80521670
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -140.24020021 eV
energy without entropy = -140.24698000 energy(sigma->0) = -140.24246014
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.3223056E+03 (-0.3191749E+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 = 23413.57697347
-Hartree energ DENC = -37591.41580310
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.30971344
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00334139
eigenvalues EBANDS = -3095.10735543
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -462.54577735 eV
energy without entropy = -462.54911874 energy(sigma->0) = -462.54689115
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.1224571E+02 (-0.1218705E+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 = 23413.57697347
-Hartree energ DENC = -37591.41580310
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.30971344
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00354283
eigenvalues EBANDS = -3107.35326503
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -474.79148550 eV
energy without entropy = -474.79502833 energy(sigma->0) = -474.79266644
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.4480146E+00 (-0.4475629E+00)
number of electron 325.9999992 magnetization
augmentation part 11.8164783 magnetization
Broyden mixing:
rms(total) = 0.42014E+01 rms(broyden)= 0.41973E+01
rms(prec ) = 0.43560E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23413.57697347
-Hartree energ DENC = -37591.41580310
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.30971344
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00355165
eigenvalues EBANDS = -3107.80128844
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.23950009 eV
energy without entropy = -475.24305175 energy(sigma->0) = -475.24068398
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) : 0.2926726E+02 (-0.1256907E+02)
number of electron 325.9999988 magnetization
augmentation part 9.4771241 magnetization
Broyden mixing:
rms(total) = 0.24757E+01 rms(broyden)= 0.24748E+01
rms(prec ) = 0.25024E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0687
1.0687
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23413.57697347
-Hartree energ DENC = -37982.93024797
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.15747299
PAW double counting = 19865.89335975 -19196.41865256
entropy T*S EENTRO = 0.00405291
eigenvalues EBANDS = -2706.13707746
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.97224467 eV
energy without entropy = -445.97629758 energy(sigma->0) = -445.97359564
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1744
total energy-change (2. order) :-0.1669909E+00 (-0.1592820E+01)
number of electron 325.9999987 magnetization
augmentation part 8.9180255 magnetization
Broyden mixing:
rms(total) = 0.10493E+01 rms(broyden)= 0.10491E+01
rms(prec ) = 0.10744E+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 = 23413.57697347
-Hartree energ DENC = -38050.58188096
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.99236750
PAW double counting = 28162.53895700 -27493.10977200
entropy T*S EENTRO = 0.00338356
eigenvalues EBANDS = -2644.44113840
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.13923562 eV
energy without entropy = -446.14261917 energy(sigma->0) = -446.14036347
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2104
total energy-change (2. order) : 0.5042048E+00 (-0.1872755E+00)
number of electron 325.9999989 magnetization
augmentation part 9.1433581 magnetization
Broyden mixing:
rms(total) = 0.44734E+00 rms(broyden)= 0.44730E+00
rms(prec ) = 0.46088E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4729
1.0393 1.0393 2.3401
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23413.57697347
-Hartree energ DENC = -38064.72923752
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.89075535
PAW double counting = 31482.63816580 -30812.94894568
entropy T*S EENTRO = 0.00322512
eigenvalues EBANDS = -2631.94784154
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.63503079 eV
energy without entropy = -445.63825591 energy(sigma->0) = -445.63610583
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) : 0.5236015E-01 (-0.5214813E-01)
number of electron 325.9999989 magnetization
augmentation part 9.2002854 magnetization
Broyden mixing:
rms(total) = 0.85466E-01 rms(broyden)= 0.85434E-01
rms(prec ) = 0.90787E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4358
2.5059 1.0929 1.0929 1.0516
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23413.57697347
-Hartree energ DENC = -38111.70202728
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.05117209
PAW double counting = 34509.79635297 -33840.31662619
entropy T*S EENTRO = 0.00325295
eigenvalues EBANDS = -2588.87364285
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.58267064 eV
energy without entropy = -445.58592360 energy(sigma->0) = -445.58375496
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.8864771E-02 (-0.1314276E-01)
number of electron 325.9999988 magnetization
augmentation part 9.1550609 magnetization
Broyden mixing:
rms(total) = 0.51165E-01 rms(broyden)= 0.51124E-01
rms(prec ) = 0.54789E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4537
2.4074 1.7503 0.9783 1.0663 1.0663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23413.57697347
-Hartree energ DENC = -38122.71002610
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.81837479
PAW double counting = 34902.34267933 -34232.82295907
entropy T*S EENTRO = 0.00324406
eigenvalues EBANDS = -2578.68169610
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.59153541 eV
energy without entropy = -445.59477947 energy(sigma->0) = -445.59261677
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) :-0.4121926E-02 (-0.2065454E-02)
number of electron 325.9999988 magnetization
augmentation part 9.1691633 magnetization
Broyden mixing:
rms(total) = 0.19044E-01 rms(broyden)= 0.19027E-01
rms(prec ) = 0.22702E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4391
2.5294 1.9381 1.1145 0.9599 1.0462 1.0462
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23413.57697347
-Hartree energ DENC = -38121.61741234
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.68475870
PAW double counting = 34749.41852020 -34079.77319839
entropy T*S EENTRO = 0.00322867
eigenvalues EBANDS = -2579.77040186
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.59565734 eV
energy without entropy = -445.59888601 energy(sigma->0) = -445.59673356
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.2457344E-02 (-0.5794422E-03)
number of electron 325.9999988 magnetization
augmentation part 9.1727340 magnetization
Broyden mixing:
rms(total) = 0.11602E-01 rms(broyden)= 0.11597E-01
rms(prec ) = 0.14816E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4981
2.8107 2.4394 0.9311 1.1062 1.1062 1.0465 1.0465
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23413.57697347
-Hartree energ DENC = -38124.14133234
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.84082946
PAW double counting = 34744.29350921 -34074.64955695
entropy T*S EENTRO = 0.00322728
eigenvalues EBANDS = -2577.40363902
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.59811468 eV
energy without entropy = -445.60134196 energy(sigma->0) = -445.59919044
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.2512555E-02 (-0.3270303E-03)
number of electron 325.9999988 magnetization
augmentation part 9.1668001 magnetization
Broyden mixing:
rms(total) = 0.67535E-02 rms(broyden)= 0.67467E-02
rms(prec ) = 0.91151E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4050
2.6901 2.3450 1.0274 1.0274 1.0694 1.0694 1.0058 1.0058
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23413.57697347
-Hartree energ DENC = -38126.15036208
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.94770574
PAW double counting = 34724.36656782 -34054.71625046
entropy T*S EENTRO = 0.00322300
eigenvalues EBANDS = -2575.51035894
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.60062724 eV
energy without entropy = -445.60385024 energy(sigma->0) = -445.60170157
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) :-0.8013014E-03 (-0.5461620E-04)
number of electron 325.9999988 magnetization
augmentation part 9.1693671 magnetization
Broyden mixing:
rms(total) = 0.48418E-02 rms(broyden)= 0.48393E-02
rms(prec ) = 0.73350E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4037
2.7905 2.1969 1.6325 1.1176 1.1176 1.0292 1.0292 0.9720 0.7478
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23413.57697347
-Hartree energ DENC = -38125.95755788
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.93657034
PAW double counting = 34717.89012496 -34048.24139318
entropy T*S EENTRO = 0.00322304
eigenvalues EBANDS = -2575.69124350
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.60142854 eV
energy without entropy = -445.60465158 energy(sigma->0) = -445.60250289
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.2001554E-02 (-0.4933005E-04)
number of electron 325.9999988 magnetization
augmentation part 9.1692977 magnetization
Broyden mixing:
rms(total) = 0.31108E-02 rms(broyden)= 0.31081E-02
rms(prec ) = 0.50258E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4929
3.3864 2.4235 2.2377 0.9969 0.9969 1.0627 1.0627 1.1316 0.8894 0.7410
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23413.57697347
-Hartree energ DENC = -38126.43114168
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.96614367
PAW double counting = 34711.19191341 -34041.55475263
entropy T*S EENTRO = 0.00322296
eigenvalues EBANDS = -2575.23766349
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.60343009 eV
energy without entropy = -445.60665305 energy(sigma->0) = -445.60450441
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.2393733E-02 (-0.4088225E-04)
number of electron 325.9999988 magnetization
augmentation part 9.1698888 magnetization
Broyden mixing:
rms(total) = 0.29348E-02 rms(broyden)= 0.29336E-02
rms(prec ) = 0.36598E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5378
3.8338 2.5784 2.4180 1.0102 1.0102 1.0562 1.0562 1.1028 1.1028 0.9459
0.8013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23413.57697347
-Hartree energ DENC = -38126.56521628
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.97285726
PAW double counting = 34698.94289253 -34029.30640384
entropy T*S EENTRO = 0.00322154
eigenvalues EBANDS = -2575.11202272
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.60582383 eV
energy without entropy = -445.60904537 energy(sigma->0) = -445.60689768
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) :-0.1127249E-02 (-0.3321217E-04)
number of electron 325.9999988 magnetization
augmentation part 9.1714560 magnetization
Broyden mixing:
rms(total) = 0.20093E-02 rms(broyden)= 0.20072E-02
rms(prec ) = 0.23956E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5367
4.1736 2.5950 2.4328 1.2166 1.2166 1.0335 1.0335 1.0023 0.9909 0.9909
0.8776 0.8776
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23413.57697347
-Hartree energ DENC = -38126.35827836
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.96826763
PAW double counting = 34704.03255580 -34034.39423486
entropy T*S EENTRO = 0.00322140
eigenvalues EBANDS = -2575.31733036
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.60695108 eV
energy without entropy = -445.61017247 energy(sigma->0) = -445.60802488
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.5048741E-03 (-0.1427212E-04)
number of electron 325.9999988 magnetization
augmentation part 9.1709506 magnetization
Broyden mixing:
rms(total) = 0.21214E-02 rms(broyden)= 0.21197E-02
rms(prec ) = 0.23359E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6192
5.1472 2.7403 2.1632 2.0893 1.0108 1.0108 1.0072 1.0072 1.0839 1.0839
1.0152 0.8451 0.8451
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23413.57697347
-Hartree energ DENC = -38126.21780839
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.97010537
PAW double counting = 34713.05100569 -34043.41283166
entropy T*S EENTRO = 0.00322150
eigenvalues EBANDS = -2575.45999612
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.60745595 eV
energy without entropy = -445.61067745 energy(sigma->0) = -445.60852978
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) :-0.2447613E-03 (-0.4231423E-05)
number of electron 325.9999988 magnetization
augmentation part 9.1706934 magnetization
Broyden mixing:
rms(total) = 0.14252E-02 rms(broyden)= 0.14248E-02
rms(prec ) = 0.15648E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7194
6.4765 3.0300 2.3631 2.3631 1.0499 1.0499 0.9415 0.9415 1.0095 1.0095
1.0262 1.0262 0.8920 0.8920
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23413.57697347
-Hartree energ DENC = -38126.05698816
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.96710297
PAW double counting = 34715.39844482 -34045.75975727
entropy T*S EENTRO = 0.00322163
eigenvalues EBANDS = -2575.61857237
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.60770071 eV
energy without entropy = -445.61092234 energy(sigma->0) = -445.60877459
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) :-0.1303506E-03 (-0.4569425E-05)
number of electron 325.9999988 magnetization
augmentation part 9.1707409 magnetization
Broyden mixing:
rms(total) = 0.56002E-03 rms(broyden)= 0.55867E-03
rms(prec ) = 0.64808E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6967
6.7729 3.0582 2.3777 2.3777 1.0580 1.0580 0.9947 0.9947 1.0094 1.0094
1.1051 1.1051 0.9088 0.9088 0.7123
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23413.57697347
-Hartree energ DENC = -38125.88730533
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.96468031
PAW double counting = 34717.11672932 -34047.47743427
entropy T*S EENTRO = 0.00322186
eigenvalues EBANDS = -2575.78657063
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.60783106 eV
energy without entropy = -445.61105293 energy(sigma->0) = -445.60890502
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1120
total energy-change (2. order) :-0.4534285E-04 (-0.8367135E-06)
number of electron 325.9999988 magnetization
augmentation part 9.1704890 magnetization
Broyden mixing:
rms(total) = 0.43391E-03 rms(broyden)= 0.43370E-03
rms(prec ) = 0.50285E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6688
6.9320 3.1164 2.4253 2.3216 1.0634 1.0634 1.2329 1.2329 1.0045 1.0045
0.9056 0.9056 0.8971 0.8971 0.8490 0.8490
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23413.57697347
-Hartree energ DENC = -38125.81921848
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.96483059
PAW double counting = 34716.25574588 -34046.61659786
entropy T*S EENTRO = 0.00322185
eigenvalues EBANDS = -2575.85470606
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.60787641 eV
energy without entropy = -445.61109826 energy(sigma->0) = -445.60895036
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1032
total energy-change (2. order) :-0.3122225E-04 (-0.2480846E-06)
number of electron 325.9999988 magnetization
augmentation part 9.1704854 magnetization
Broyden mixing:
rms(total) = 0.33464E-03 rms(broyden)= 0.33459E-03
rms(prec ) = 0.39205E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7153
7.3183 3.1616 2.4220 2.4220 1.7135 1.0407 1.0407 1.2333 1.2333 0.9935
0.9935 1.0269 1.0269 0.9558 0.9558 0.8111 0.8111
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23413.57697347
-Hartree energ DENC = -38125.74875256
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.96417333
PAW double counting = 34715.20888291 -34045.56947655
entropy T*S EENTRO = 0.00322182
eigenvalues EBANDS = -2575.92480424
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.60790763 eV
energy without entropy = -445.61112945 energy(sigma->0) = -445.60898157
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1152
total energy-change (2. order) :-0.3797107E-04 (-0.2295170E-06)
number of electron 325.9999988 magnetization
augmentation part 9.1704984 magnetization
Broyden mixing:
rms(total) = 0.18792E-03 rms(broyden)= 0.18785E-03
rms(prec ) = 0.22509E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7548
7.6185 3.6507 2.6579 2.3002 2.3002 1.0629 1.0629 1.2256 1.2256 0.9521
0.9521 1.0144 1.0144 1.0073 0.9576 0.9576 0.8128 0.8128
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23413.57697347
-Hartree energ DENC = -38125.64494431
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.96359059
PAW double counting = 34713.37971122 -34043.74039925
entropy T*S EENTRO = 0.00322177
eigenvalues EBANDS = -2576.02797329
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.60794560 eV
energy without entropy = -445.61116737 energy(sigma->0) = -445.60901952
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1080
total energy-change (2. order) :-0.1842019E-04 (-0.2570285E-06)
number of electron 325.9999988 magnetization
augmentation part 9.1705424 magnetization
Broyden mixing:
rms(total) = 0.14167E-03 rms(broyden)= 0.14148E-03
rms(prec ) = 0.15921E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7173
7.7186 3.8069 2.7729 2.3157 2.3157 1.0439 1.0439 1.1645 1.1645 0.9590
0.9590 1.0956 1.0956 0.8787 0.8787 0.9650 0.8337 0.8337 0.7831
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23413.57697347
-Hartree energ DENC = -38125.57095474
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.96294738
PAW double counting = 34713.03149583 -34043.39234366
entropy T*S EENTRO = 0.00322174
eigenvalues EBANDS = -2576.10117825
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.60796402 eV
energy without entropy = -445.61118575 energy(sigma->0) = -445.60903793
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 952
total energy-change (2. order) :-0.5547823E-05 (-0.9904487E-07)
number of electron 325.9999988 magnetization
augmentation part 9.1705424 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23413.57697347
-Hartree energ DENC = -38125.55419307
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.96323466
PAW double counting = 34713.23510480 -34043.59598603
entropy T*S EENTRO = 0.00322173
eigenvalues EBANDS = -2576.11819933
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.60796957 eV
energy without entropy = -445.61119130 energy(sigma->0) = -445.60904348
--------------------------------------------------------------------------------------------------------
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 -89.2980 2 -89.3345 3 -89.2954 4 -89.3106 5 -89.6567
6 -89.6114 7 -89.2081 8 -89.6518 9 -89.2110 10 -89.6465
11 -91.6174 12 -89.2584 13 -89.3130 14 -89.2769 15 -89.3846
16 -89.5686 17 -89.5850 18 -89.3377 19 -89.6413 20 -89.3718
21 -89.6534 22 -89.2923 23 -89.3565 24 -89.2985 25 -89.3117
26 -89.8231 27 -89.5996 28 -89.1727 29 -89.6559 30 -89.2100
31 -89.6457 32 -89.2661 33 -89.3167 34 -89.2686 35 -89.3659
36 -89.4939 37 -89.8067 38 -89.3780 39 -89.6398 40 -89.3899
41 -89.6507 42 -91.4011 43 -76.9899 44 -76.4963 45 -76.4635
46 -76.4652 47 -76.4170 48 -76.4124 49 -76.4648 50 -76.4679
51 -76.4964 52 -76.4756 53 -76.4563 54 -76.4639 55 -76.4674
56 -76.8642 57 -76.4663 58 -76.4590 59 -39.6911 60 -39.7747
61 -39.8055 62 -39.6726 63 -40.4391 64 -39.8052 65 -39.7781
66 -40.6223 67 -39.6332 68 -39.7834 69 -39.8044 70 -39.6816
71 -39.8053 72 -39.7720 73 -39.4066 74 -71.1506 75 -81.4751
76 -81.5080 77 -81.2931 78 -82.0025 79 -79.0616 80 -81.9329
E-fermi : -0.0776 XC(G=0): -5.5280 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.3573 2.00000
2 -26.1578 2.00000
3 -25.8005 2.00000
4 -25.5614 2.00000
5 -25.3025 2.00000
6 -23.4690 2.00000
7 -21.2652 2.00000
8 -21.1969 2.00000
9 -21.1538 2.00000
10 -21.0498 2.00000
11 -20.8846 2.00000
12 -20.7909 2.00000
13 -20.6959 2.00000
14 -20.6748 2.00000
15 -20.6677 2.00000
16 -20.6665 2.00000
17 -20.6640 2.00000
18 -20.6599 2.00000
19 -20.6596 2.00000
20 -20.2285 2.00000
21 -20.1676 2.00000
22 -20.1243 2.00000
23 -16.5419 2.00000
24 -11.8763 2.00000
25 -11.2703 2.00000
26 -11.0766 2.00000
27 -10.8099 2.00000
28 -10.7651 2.00000
29 -10.6097 2.00000
30 -10.3849 2.00000
31 -10.3129 2.00000
32 -10.2147 2.00000
33 -10.0847 2.00000
34 -9.8905 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
19.129 26.692 0.002 0.001 0.000 0.003 0.001 0.000
26.692 37.250 0.002 0.001 0.000 0.004 0.002 0.000
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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 29620.46404-35077.18910 28870.23639 93.23134 -36.10692 -38.07961
Hartree 34017.74431-28765.89930 32873.60433 29.51376 -0.65123 16.65411
E(xc) -1328.72615 -1329.72377 -1327.39251 0.28947 -0.06665 -0.16968
Local -67897.30427 59572.67109-65967.12664 -117.26522 26.11655 3.63611
n-local 904.87796 903.25852 906.35394 0.34854 -2.18672 -1.08864
augment -25.08603 -19.35035 -23.77957 -0.66808 0.96285 2.81185
Kinetic 4564.41380 4551.63712 4502.23189 -5.76421 11.53595 14.71725
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 0.9403267 -20.0391292 -21.3155132 -0.3144019 -0.3961737 -1.5186134
in kB 0.7163007 -15.2649508 -16.2372455 -0.2394979 -0.3017882 -1.1568147
external PRESSURE = -10.2619652 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)
-----------------------------------------------------------------------------------
6.50683 7.79107 0.68734 0.002372 0.010774 -0.030086
6.51222 9.75515 4.81100 -0.010365 0.006066 0.041923
0.75910 7.78643 2.08278 0.005534 0.009912 0.037661
0.75946 9.71417 3.44942 0.002094 0.002412 -0.014825
6.56280 13.69182 4.73421 0.004017 -0.034288 0.020489
0.78799 13.61504 3.33028 -0.044321 -0.057953 -0.027327
6.51182 11.62268 0.71541 0.003503 0.015697 -0.070137
6.47787 5.81771 4.78978 0.001941 0.011432 0.012158
0.76477 11.61577 2.07958 -0.026882 -0.014977 0.019023
0.72930 5.79889 3.40368 0.003360 0.014484 -0.006033
2.43859 16.60331 5.64217 0.046043 -0.115385 0.178188
6.50907 7.80018 6.12818 0.005539 0.003042 -0.032729
6.50977 9.72982 10.16908 0.019381 0.016272 0.031964
0.76129 7.82491 7.51583 0.004837 0.018400 0.041213
0.76703 9.81157 8.81542 -0.002995 0.003312 -0.071836
6.51585 13.61828 10.27493 0.067969 0.039682 -0.006814
0.79441 13.73356 8.94981 0.016170 -0.035658 0.054815
6.52115 11.74713 6.10545 0.004116 -0.029380 -0.045198
6.47783 5.79864 10.21315 0.005244 0.010320 0.009128
0.76488 11.81402 7.49702 0.000111 -0.027721 0.072677
0.73202 5.82454 8.83423 0.003737 0.025440 -0.019749
2.67531 7.79142 0.68793 -0.000672 -0.003465 -0.033082
2.67514 9.76507 4.80639 0.011356 -0.025816 0.045196
4.59089 7.79356 2.08302 -0.000217 0.024973 0.045616
4.59711 9.72044 3.45510 0.002737 0.017720 -0.027273
2.71777 13.62620 4.66015 -0.015016 0.108128 0.073978
4.65789 13.65009 3.35070 0.031395 -0.048896 -0.006448
2.69444 11.61208 0.74362 0.019921 -0.034495 -0.014536
2.64549 5.81433 4.78760 0.001076 0.024259 0.017384
4.61181 11.63765 2.10356 0.046826 -0.027887 -0.013615
4.56215 5.80681 3.40464 -0.000954 0.009118 -0.006392
2.67355 7.80232 6.12361 -0.002351 0.006670 -0.043058
2.68274 9.73394 10.17749 -0.015587 -0.013316 0.034269
4.59031 7.80987 7.50929 -0.005634 0.003010 0.030479
4.59373 9.78339 8.81304 -0.001904 0.000712 -0.056759
2.68012 13.58455 10.31568 0.086970 -0.020603 0.056567
4.57742 13.64874 8.94275 0.058230 0.092357 -0.086510
2.67995 11.75459 6.11232 -0.015353 -0.135092 -0.022619
2.64762 5.79808 10.21471 -0.000396 0.011405 0.011916
4.60173 11.76247 7.48295 -0.003505 -0.020680 0.077259
4.56202 5.81640 8.83169 0.000720 0.012916 -0.012815
4.61532 16.68402 8.01155 0.032022 0.090937 0.032951
2.72592 15.01776 5.62346 -0.250701 0.291671 -0.141876
0.85341 14.94580 2.29229 -0.007896 -0.000302 0.024726
2.56397 4.50960 5.85887 -0.000431 0.019628 -0.002584
0.64546 4.48615 2.34220 -0.000585 0.013190 0.005371
2.79236 14.92173 0.50293 0.027167 -0.004097 0.029109
1.08234 15.25992 8.32867 -0.035786 -0.217545 -0.088340
2.56230 4.48972 0.44363 -0.000692 0.007392 -0.003285
0.64815 4.53792 7.74172 0.000128 0.011662 0.006450
6.57309 15.00591 5.77798 -0.048529 -0.122232 0.002869
4.70316 14.97660 2.30984 -0.007080 -0.021200 0.016280
6.39356 4.51461 5.86244 0.000677 0.005394 -0.003725
4.47979 4.49602 2.34114 -0.001161 0.005125 0.004075
6.59857 14.94886 0.47779 -0.022884 0.003951 0.002876
4.54952 15.08025 8.05068 -0.030169 0.030225 0.021220
6.39479 4.49035 0.44197 -0.003002 0.005876 -0.003584
4.47888 4.52506 7.74512 0.000097 0.005376 0.006125
0.09369 15.02373 1.62893 -0.013266 0.013908 0.006203
7.15281 4.43807 6.51669 0.004769 0.000848 0.002884
1.40305 4.40243 1.68848 0.004886 0.002712 -0.001208
2.02181 15.03489 1.14319 -0.013543 0.019136 0.014206
0.40155 15.71490 7.80323 -0.159115 0.035255 0.055582
7.15216 4.40558 1.09584 0.005392 0.002036 0.002121
1.40948 4.45057 7.09107 0.004197 0.005024 0.000629
7.20760 15.73060 5.63593 -0.060603 0.111586 -0.098932
3.93633 15.03751 1.65072 -0.006872 0.017461 -0.004954
3.32261 4.42804 6.51285 0.004997 0.008256 0.001413
5.23720 4.41122 1.68744 0.005844 0.001295 -0.003536
5.83989 15.04430 1.13783 -0.006204 0.012193 0.001966
3.31996 4.40738 1.09738 0.005926 0.001243 0.003819
5.23904 4.44340 7.09234 0.006443 0.000285 -0.001277
3.30923 19.08856 7.11339 -0.023555 -0.249229 -0.059607
3.61480 17.40959 6.70122 0.232338 -0.219263 -0.226892
6.10268 17.21341 7.76938 -0.168121 -0.123054 0.036395
2.39603 17.22000 4.17890 0.226844 0.025514 0.157339
4.13545 17.28751 9.40283 -0.150877 0.028848 -0.202595
0.97195 16.95516 6.21158 0.068727 -0.106476 -0.016257
3.29620 20.03443 7.21911 -0.062689 0.426481 0.099051
4.59473 17.74828 5.63919 0.134260 0.007987 0.060932
-----------------------------------------------------------------------------------
total drift: 0.023939 0.015232 0.012619
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.6079695669 eV
energy without entropy= -445.6111912975 energy(sigma->0) = -445.60904348
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.061 1.714
3 0.723 0.927 0.057 1.707
4 0.722 0.935 0.063 1.720
5 0.705 0.922 0.154 1.781
6 0.707 0.932 0.151 1.790
7 0.724 0.942 0.060 1.725
8 0.706 0.915 0.147 1.768
9 0.723 0.946 0.061 1.729
10 0.706 0.916 0.147 1.770
11 0.628 0.941 0.475 2.044
12 0.724 0.929 0.058 1.711
13 0.722 0.934 0.062 1.718
14 0.724 0.924 0.057 1.705
15 0.722 0.920 0.060 1.702
16 0.709 0.926 0.148 1.783
17 0.706 0.922 0.156 1.784
18 0.723 0.928 0.057 1.708
19 0.706 0.917 0.148 1.771
20 0.724 0.918 0.055 1.697
21 0.706 0.915 0.147 1.768
22 0.723 0.927 0.057 1.707
23 0.722 0.927 0.061 1.710
24 0.723 0.926 0.057 1.707
25 0.722 0.934 0.062 1.718
26 0.709 0.915 0.148 1.772
27 0.708 0.929 0.151 1.788
28 0.723 0.950 0.061 1.734
29 0.706 0.914 0.147 1.767
30 0.723 0.943 0.060 1.726
31 0.706 0.916 0.148 1.770
32 0.724 0.927 0.057 1.708
33 0.722 0.933 0.062 1.718
34 0.724 0.927 0.057 1.709
35 0.722 0.926 0.061 1.709
36 0.709 0.939 0.151 1.799
37 0.707 0.909 0.149 1.765
38 0.722 0.929 0.058 1.709
39 0.706 0.917 0.148 1.771
40 0.722 0.925 0.057 1.704
41 0.706 0.915 0.148 1.769
42 0.625 0.942 0.478 2.045
43 1.240 2.961 0.006 4.206
44 1.247 2.933 0.009 4.189
45 1.247 2.931 0.009 4.187
46 1.247 2.931 0.009 4.187
47 1.247 2.935 0.009 4.191
48 1.248 2.934 0.010 4.192
49 1.247 2.931 0.009 4.187
50 1.247 2.932 0.009 4.188
51 1.246 2.937 0.010 4.193
52 1.248 2.932 0.009 4.189
53 1.247 2.931 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 2.969 0.005 4.211
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 0.138 0.006 0.000 0.144
63 0.151 0.006 0.000 0.158
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.151 0.006 0.000 0.157
67 0.136 0.006 0.000 0.142
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.137 0.006 0.000 0.143
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.141 0.007 0.001 0.149
74 1.004 2.023 0.018 3.045
75 1.474 3.749 0.006 5.229
76 1.476 3.746 0.006 5.228
77 1.476 3.745 0.006 5.227
78 1.474 3.754 0.005 5.232
79 1.471 3.751 0.008 5.230
80 1.495 3.631 0.009 5.135
--------------------------------------------------
tot 61.82 110.41 4.97 177.19
total amount of memory used by VASP MPI-rank0 810244. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9229. 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): 713.992
User time (sec): 712.328
System time (sec): 1.664
Elapsed time (sec): 714.000
Maximum memory used (kb): 1574012.
Average memory used (kb): N/A
Minor page faults: 160291
Major page faults: 0
Voluntary context switches: 7402