./iterations/neb0_image06_iter58_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 21:10:34
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.849 0.308 0.063- 13 2.36 3 2.37 24 2.38 19 2.38
2 0.850 0.385 0.444- 4 2.35 25 2.35 12 2.35 18 2.37
3 0.099 0.308 0.193- 4 2.36 22 2.37 1 2.37 10 2.38
4 0.099 0.384 0.318- 9 2.34 2 2.35 23 2.35 3 2.36
5 0.856 0.540 0.437- 51 1.68 6 2.35 27 2.35 18 2.37
6 0.102 0.537 0.307- 44 1.69 9 2.35 26 2.35 5 2.35
7 0.851 0.459 0.065- 13 2.34 30 2.35 9 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 0.099 0.459 0.192- 4 2.34 6 2.35 28 2.35 7 2.35
10 0.095 0.229 0.314- 46 1.69 29 2.36 8 2.36 3 2.38
11 0.319 0.655 0.522- 76 1.59 43 1.60 78 1.61 74 1.76
12 0.850 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.850 0.384 0.938- 7 2.34 35 2.35 15 2.35 1 2.36
14 0.100 0.309 0.694- 15 2.37 32 2.37 12 2.37 21 2.39
15 0.100 0.388 0.812- 13 2.35 33 2.36 14 2.37 20 2.38
16 0.852 0.538 0.948- 55 1.69 17 2.35 37 2.36 7 2.37
17 0.106 0.542 0.828- 48 1.68 36 2.33 16 2.35 20 2.40
18 0.851 0.463 0.564- 20 2.37 2 2.37 40 2.37 5 2.37
19 0.845 0.229 0.942- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.100 0.467 0.693- 38 2.37 18 2.37 15 2.38 17 2.40
21 0.096 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.349 0.308 0.063- 33 2.36 3 2.37 24 2.37 39 2.38
23 0.349 0.386 0.444- 4 2.35 25 2.35 32 2.35 38 2.36
24 0.599 0.308 0.193- 25 2.36 22 2.37 1 2.38 31 2.39
25 0.600 0.384 0.319- 30 2.34 2 2.35 23 2.35 24 2.36
26 0.355 0.538 0.430- 43 1.69 6 2.35 27 2.35 38 2.38
27 0.609 0.538 0.308- 52 1.69 5 2.35 26 2.35 30 2.36
28 0.352 0.458 0.069- 33 2.34 36 2.34 30 2.35 9 2.35
29 0.345 0.230 0.442- 45 1.69 31 2.36 10 2.36 32 2.39
30 0.603 0.459 0.193- 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 2.35 34 2.37 14 2.37 29 2.39
33 0.350 0.384 0.939- 28 2.34 35 2.35 15 2.36 22 2.36
34 0.599 0.308 0.693- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.599 0.386 0.813- 33 2.35 13 2.35 34 2.36 40 2.37
36 0.352 0.536 0.953- 47 1.69 17 2.33 28 2.34 37 2.35
37 0.598 0.539 0.824- 56 1.67 36 2.35 16 2.36 40 2.39
38 0.349 0.464 0.564- 23 2.36 40 2.36 20 2.37 26 2.38
39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.600 0.464 0.691- 38 2.36 18 2.37 35 2.37 37 2.39
41 0.595 0.230 0.815- 58 1.69 39 2.36 19 2.36 34 2.39
42 0.600 0.659 0.738- 77 1.58 75 1.59 56 1.61 74 1.78
43 0.350 0.593 0.517- 11 1.60 26 1.69
44 0.111 0.590 0.212- 59 1.01 6 1.69
45 0.335 0.178 0.541- 68 1.01 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.365 0.589 0.047- 62 1.01 36 1.69
48 0.143 0.602 0.764- 63 0.97 17 1.68
49 0.335 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 0.592 0.534- 66 0.98 5 1.68
52 0.614 0.591 0.214- 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 0.860 0.591 0.044- 70 1.01 16 1.69
56 0.593 0.595 0.743- 42 1.61 37 1.67
57 0.835 0.177 0.041- 64 1.00 19 1.69
58 0.585 0.179 0.715- 72 1.01 41 1.69
59 0.012 0.593 0.151- 44 1.01
60 0.934 0.175 0.601- 53 1.01
61 0.183 0.174 0.156- 46 1.00
62 0.264 0.594 0.106- 47 1.01
63 0.046 0.619 0.724- 48 0.97
64 0.933 0.174 0.101- 57 1.00
65 0.184 0.176 0.654- 50 1.01
66 0.935 0.622 0.516- 51 0.98
67 0.513 0.594 0.153- 52 1.01
68 0.434 0.175 0.601- 45 1.01
69 0.684 0.174 0.156- 54 1.00
70 0.761 0.594 0.105- 55 1.01
71 0.433 0.174 0.101- 49 1.00
72 0.684 0.175 0.654- 58 1.01
73 0.429 0.755 0.658- 79 0.99
74 0.476 0.687 0.615- 80 1.47 11 1.76 42 1.78
75 0.793 0.679 0.716- 42 1.59
76 0.317 0.682 0.389- 11 1.59
77 0.532 0.684 0.863- 42 1.58
78 0.128 0.669 0.574- 11 1.61
79 0.427 0.794 0.668- 73 0.99
80 0.612 0.697 0.522- 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)
0.849269460 0.307738590 0.063268020
0.849808090 0.385195340 0.444388520
0.099290390 0.307596600 0.192589390
0.099309780 0.383644700 0.318386770
0.856305330 0.539968420 0.437159610
0.101845240 0.537273190 0.307061080
0.850962210 0.459087240 0.064701930
0.845384960 0.229809610 0.442089430
0.099467880 0.458598600 0.192352960
0.095266920 0.229102600 0.314076590
0.319272190 0.655333950 0.521571860
0.849547370 0.308042570 0.565282150
0.850021270 0.384235460 0.938386310
0.099620680 0.309215870 0.693847100
0.100151980 0.387649590 0.812451280
0.851739940 0.538224810 0.947660130
0.106191730 0.541903590 0.827740630
0.851134640 0.463496400 0.563682650
0.845415600 0.229064000 0.942471140
0.099861990 0.466657430 0.693015400
0.095641700 0.230185250 0.814991010
0.349158980 0.307668070 0.063242330
0.349130380 0.385736520 0.444183530
0.599109980 0.307901270 0.192717210
0.599881800 0.384048990 0.318680360
0.354584840 0.537793900 0.429951470
0.609085680 0.538336230 0.308421340
0.351715890 0.458046260 0.068867770
0.345265990 0.229843170 0.441930920
0.603187040 0.459203710 0.192965960
0.595345420 0.229353090 0.314182930
0.348930100 0.308332930 0.564546650
0.349627570 0.384220770 0.939266910
0.598910240 0.308438330 0.693118000
0.599323040 0.386254190 0.812884600
0.352340250 0.536035090 0.953300820
0.598448210 0.539270590 0.824145340
0.349047110 0.463513100 0.564314230
0.345546070 0.229033100 0.942625350
0.600087140 0.464175810 0.691095770
0.595348870 0.229770320 0.814806160
0.600357920 0.658803610 0.738092560
0.350457590 0.593089640 0.517357440
0.110713510 0.590213450 0.212126480
0.334742340 0.178261740 0.540587570
0.084376250 0.177225870 0.216222750
0.365055690 0.589176240 0.047038010
0.143413540 0.601545700 0.764451440
0.334503430 0.177329020 0.040881890
0.084731460 0.179267640 0.714475590
0.857719310 0.591741190 0.533517530
0.613563490 0.591305200 0.213789940
0.834490540 0.178276300 0.540866200
0.584705260 0.177562830 0.216086790
0.860137150 0.590537290 0.044258330
0.592961660 0.595421390 0.742746100
0.834580850 0.177343650 0.040705460
0.584663930 0.178693600 0.714774160
0.011848550 0.593136270 0.150631030
0.933519920 0.175294330 0.601344230
0.183187230 0.173901530 0.155790130
0.263975270 0.593840750 0.105681550
0.046056740 0.618847300 0.723800130
0.933432860 0.174014680 0.101114040
0.184027490 0.175822270 0.654328160
0.935080780 0.621626640 0.516095810
0.513399250 0.593719620 0.152890780
0.433751780 0.174979360 0.600953650
0.683549020 0.174252780 0.155663480
0.761219380 0.594203090 0.105370510
0.433346130 0.174084890 0.101317970
0.683827810 0.175482000 0.654424820
0.429228560 0.754921890 0.657656940
0.476325400 0.686543080 0.614771130
0.793366250 0.679349280 0.715913130
0.316818250 0.681831480 0.389054470
0.532115890 0.683749670 0.863084100
0.127994330 0.669184150 0.573779570
0.427477370 0.793603960 0.668097250
0.611736560 0.697251650 0.522088580
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)
0.84926946 0.30773859 0.06326802
0.84980809 0.38519534 0.44438852
0.09929039 0.30759660 0.19258939
0.09930978 0.38364470 0.31838677
0.85630533 0.53996842 0.43715961
0.10184524 0.53727319 0.30706108
0.85096221 0.45908724 0.06470193
0.84538496 0.22980961 0.44208943
0.09946788 0.45859860 0.19235296
0.09526692 0.22910260 0.31407659
0.31927219 0.65533395 0.52157186
0.84954737 0.30804257 0.56528215
0.85002127 0.38423546 0.93838631
0.09962068 0.30921587 0.69384710
0.10015198 0.38764959 0.81245128
0.85173994 0.53822481 0.94766013
0.10619173 0.54190359 0.82774063
0.85113464 0.46349640 0.56368265
0.84541560 0.22906400 0.94247114
0.09986199 0.46665743 0.69301540
0.09564170 0.23018525 0.81499101
0.34915898 0.30766807 0.06324233
0.34913038 0.38573652 0.44418353
0.59910998 0.30790127 0.19271721
0.59988180 0.38404899 0.31868036
0.35458484 0.53779390 0.42995147
0.60908568 0.53833623 0.30842134
0.35171589 0.45804626 0.06886777
0.34526599 0.22984317 0.44193092
0.60318704 0.45920371 0.19296596
0.59534542 0.22935309 0.31418293
0.34893010 0.30833293 0.56454665
0.34962757 0.38422077 0.93926691
0.59891024 0.30843833 0.69311800
0.59932304 0.38625419 0.81288460
0.35234025 0.53603509 0.95330082
0.59844821 0.53927059 0.82414534
0.34904711 0.46351310 0.56431423
0.34554607 0.22903310 0.94262535
0.60008714 0.46417581 0.69109577
0.59534887 0.22977032 0.81480616
0.60035792 0.65880361 0.73809256
0.35045759 0.59308964 0.51735744
0.11071351 0.59021345 0.21212648
0.33474234 0.17826174 0.54058757
0.08437625 0.17722587 0.21622275
0.36505569 0.58917624 0.04703801
0.14341354 0.60154570 0.76445144
0.33450343 0.17732902 0.04088189
0.08473146 0.17926764 0.71447559
0.85771931 0.59174119 0.53351753
0.61356349 0.59130520 0.21378994
0.83449054 0.17827630 0.54086620
0.58470526 0.17756283 0.21608679
0.86013715 0.59053729 0.04425833
0.59296166 0.59542139 0.74274610
0.83458085 0.17734365 0.04070546
0.58466393 0.17869360 0.71477416
0.01184855 0.59313627 0.15063103
0.93351992 0.17529433 0.60134423
0.18318723 0.17390153 0.15579013
0.26397527 0.59384075 0.10568155
0.04605674 0.61884730 0.72380013
0.93343286 0.17401468 0.10111404
0.18402749 0.17582227 0.65432816
0.93508078 0.62162664 0.51609581
0.51339925 0.59371962 0.15289078
0.43375178 0.17497936 0.60095365
0.68354902 0.17425278 0.15566348
0.76121938 0.59420309 0.10537051
0.43334613 0.17408489 0.10131797
0.68382781 0.17548200 0.65442482
0.42922856 0.75492189 0.65765694
0.47632540 0.68654308 0.61477113
0.79336625 0.67934928 0.71591313
0.31681825 0.68183148 0.38905447
0.53211589 0.68374967 0.86308410
0.12799433 0.66918415 0.57377957
0.42747737 0.79360396 0.66809725
0.61173656 0.69725165 0.52208858
position of ions in cartesian coordinates (Angst):
6.50803680 7.79384908 0.68565198
6.51216437 9.75553422 4.81595393
0.76087219 7.79025301 2.08714129
0.76102078 9.71626240 3.45044021
6.56195337 13.67534820 4.73761236
0.78045026 13.60708826 3.32770076
6.52100851 11.62693526 0.70119164
6.47826949 5.82020414 4.79103810
0.76223231 11.61455986 2.08457904
0.73003993 5.80229827 3.40372967
2.44661472 16.59711868 5.65240986
6.51016645 7.80154774 6.12610963
6.51379799 9.73122411 10.16953642
0.76340323 7.83126297 7.51940142
0.76747464 9.81769105 8.80474576
6.52696833 13.63118918 10.27003922
0.81375785 13.72435870 8.97044042
6.52232986 11.73860253 6.10877544
6.47850428 5.80132068 10.21380479
0.76525242 11.81865940 7.51038807
0.73291191 5.82971768 8.83226947
2.67564018 7.79206307 0.68537357
2.67542101 9.76924025 4.81373240
4.59103969 7.79796914 2.08852651
4.59695422 9.72650153 3.45362192
2.71721909 13.62027587 4.65949587
4.66748447 13.63401103 3.34244225
2.69523404 11.60057119 0.74633793
2.64580781 5.82105409 4.78932028
4.62228261 11.62988500 2.09122228
4.56219149 5.80864223 3.40488210
2.67388625 7.80890145 6.11813883
2.67923103 9.73085207 10.17907971
4.58950906 7.81157083 7.51149998
4.59267239 9.78235087 8.80944176
2.70001857 13.57573190 10.33116884
4.58596848 13.65767482 8.93147733
2.67478291 11.73902547 6.11562003
2.64795409 5.80053810 10.21547600
4.59852776 11.75580940 7.48958454
4.56221793 5.81920908 8.83026621
4.60060278 16.68499199 7.99890098
2.68559156 15.02070684 5.60673709
0.84840870 14.94786388 2.29886982
2.56516403 4.51469248 5.85848805
0.64658364 4.48845783 2.34326216
2.79745826 14.92159529 0.50976314
1.09899230 15.23486671 8.28455901
2.56333323 4.49107023 0.44304767
0.64930565 4.54016810 7.74295773
6.57278884 14.98655573 5.78186819
4.70179838 14.97551376 2.31689717
6.39478446 4.51506123 5.86150763
4.48065488 4.49699175 2.34178873
6.59131699 14.95606551 0.47963903
4.54392450 15.07976121 8.04933260
6.39547651 4.49144075 0.44113565
4.48033816 4.52562985 7.74619341
0.09079662 15.02188780 1.63242764
7.15365650 4.43953926 6.51692377
1.40378206 4.40426493 1.68833814
2.02286889 15.03972960 1.14529843
0.35293740 15.67305049 7.84401020
7.15298935 4.40713059 1.09579914
1.41022106 4.45290997 7.09112440
7.16561753 15.74344061 5.59306448
3.93422979 15.03666184 1.65691713
3.32388327 4.43156227 6.51269095
5.23810450 4.41316076 1.68696561
5.83330023 15.04890630 1.14192761
3.32077473 4.40890874 1.09800918
5.24024089 4.44429223 7.09217192
3.28922138 19.11930277 7.12719925
3.65012917 17.38752735 6.66243458
6.07964491 17.20533574 7.75853673
2.42780993 17.26820043 4.21628445
4.07765728 17.31678089 9.35346679
0.98083335 16.94789162 6.21819838
3.27580183 20.09897261 7.24034360
4.68779843 17.65873474 5.65800968
--------------------------------------------------------------------------------------------------------
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 810215. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9200. 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 2353
Maximum index for augmentation-charges 4214 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) : 0.2101276E+04 (-0.1160401E+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 = 23460.74894837
-Hartree energ DENC = -37637.36948267
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.38156350
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02148726
eigenvalues EBANDS = -532.55072070
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2101.27617413 eV
energy without entropy = 2101.29766138 energy(sigma->0) = 2101.28333654
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.2239528E+04 (-0.2151519E+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 = 23460.74894837
-Hartree energ DENC = -37637.36948267
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.38156350
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00563356
eigenvalues EBANDS = -2772.10559842
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -138.25158278 eV
energy without entropy = -138.25721634 energy(sigma->0) = -138.25346063
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.3241493E+03 (-0.3209444E+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 = 23460.74894837
-Hartree energ DENC = -37637.36948267
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.38156350
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00327506
eigenvalues EBANDS = -3096.25254008
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -462.40088294 eV
energy without entropy = -462.40415800 energy(sigma->0) = -462.40197463
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.1240668E+02 (-0.1234708E+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 = 23460.74894837
-Hartree energ DENC = -37637.36948267
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.38156350
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00342940
eigenvalues EBANDS = -3108.65937824
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -474.80756675 eV
energy without entropy = -474.81099615 energy(sigma->0) = -474.80870989
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2168
total energy-change (2. order) :-0.4608271E+00 (-0.4603893E+00)
number of electron 326.0000119 magnetization
augmentation part 11.8148588 magnetization
Broyden mixing:
rms(total) = 0.42152E+01 rms(broyden)= 0.42110E+01
rms(prec ) = 0.43691E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23460.74894837
-Hartree energ DENC = -37637.36948267
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.38156350
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00343654
eigenvalues EBANDS = -3109.12021249
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.26839386 eV
energy without entropy = -475.27183040 energy(sigma->0) = -475.26953938
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.2924059E+02 (-0.1259806E+02)
number of electron 326.0000105 magnetization
augmentation part 9.4726006 magnetization
Broyden mixing:
rms(total) = 0.24848E+01 rms(broyden)= 0.24839E+01
rms(prec ) = 0.25114E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0699
1.0699
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23460.74894837
-Hartree energ DENC = -38029.16028738
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.23713320
PAW double counting = 19906.43999834 -19236.97780377
entropy T*S EENTRO = 0.00382349
eigenvalues EBANDS = -2707.20149233
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.02780587 eV
energy without entropy = -446.03162936 energy(sigma->0) = -446.02908037
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1752
total energy-change (2. order) :-0.1568671E+00 (-0.1580536E+01)
number of electron 326.0000104 magnetization
augmentation part 8.9189039 magnetization
Broyden mixing:
rms(total) = 0.10511E+01 rms(broyden)= 0.10509E+01
rms(prec ) = 0.10760E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1972
1.1972 1.1972
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23460.74894837
-Hartree energ DENC = -38096.91355388
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.08038719
PAW double counting = 28269.84684249 -27600.42511688
entropy T*S EENTRO = 0.00328480
eigenvalues EBANDS = -2645.40733927
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.18467297 eV
energy without entropy = -446.18795777 energy(sigma->0) = -446.18576790
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) : 0.5026383E+00 (-0.1836293E+00)
number of electron 326.0000105 magnetization
augmentation part 9.1425490 magnetization
Broyden mixing:
rms(total) = 0.44894E+00 rms(broyden)= 0.44889E+00
rms(prec ) = 0.46235E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4737
1.0390 1.0390 2.3431
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23460.74894837
-Hartree energ DENC = -38111.54705795
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.01260112
PAW double counting = 31631.04211286 -30961.38427614
entropy T*S EENTRO = 0.00315792
eigenvalues EBANDS = -2632.43939504
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.68203465 eV
energy without entropy = -445.68519257 energy(sigma->0) = -445.68308729
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) : 0.5121923E-01 (-0.5149630E-01)
number of electron 326.0000105 magnetization
augmentation part 9.1986842 magnetization
Broyden mixing:
rms(total) = 0.84401E-01 rms(broyden)= 0.84368E-01
rms(prec ) = 0.89723E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4364
2.5014 1.0920 1.0920 1.0601
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23460.74894837
-Hartree energ DENC = -38158.34902819
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.17059672
PAW double counting = 34692.11419723 -34022.67067586
entropy T*S EENTRO = 0.00318060
eigenvalues EBANDS = -2589.52990848
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.63081541 eV
energy without entropy = -445.63399601 energy(sigma->0) = -445.63187561
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.9200526E-02 (-0.1282168E-01)
number of electron 326.0000104 magnetization
augmentation part 9.1550903 magnetization
Broyden mixing:
rms(total) = 0.50273E-01 rms(broyden)= 0.50231E-01
rms(prec ) = 0.53975E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4582
2.3957 1.7553 0.9906 1.0747 1.0747
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23460.74894837
-Hartree energ DENC = -38169.05131555
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.91944306
PAW double counting = 35075.06802564 -34405.57957556
entropy T*S EENTRO = 0.00317269
eigenvalues EBANDS = -2579.63058879
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.64001594 eV
energy without entropy = -445.64318863 energy(sigma->0) = -445.64107350
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2104
total energy-change (2. order) :-0.4211918E-02 (-0.2033193E-02)
number of electron 326.0000104 magnetization
augmentation part 9.1699032 magnetization
Broyden mixing:
rms(total) = 0.18499E-01 rms(broyden)= 0.18483E-01
rms(prec ) = 0.22277E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4476
2.5329 1.9685 1.1096 0.9831 1.0457 1.0457
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23460.74894837
-Hartree energ DENC = -38167.82522876
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.78286406
PAW double counting = 34923.33255416 -34253.72178351
entropy T*S EENTRO = 0.00315966
eigenvalues EBANDS = -2580.84661605
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.64422786 eV
energy without entropy = -445.64738752 energy(sigma->0) = -445.64528108
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.2429959E-02 (-0.5758048E-03)
number of electron 326.0000104 magnetization
augmentation part 9.1725264 magnetization
Broyden mixing:
rms(total) = 0.11237E-01 rms(broyden)= 0.11233E-01
rms(prec ) = 0.14530E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5046
2.7999 2.4566 0.9512 1.1153 1.1153 1.0468 1.0468
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23460.74894837
-Hartree energ DENC = -38170.48160999
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.95337427
PAW double counting = 34927.93267608 -34258.32193344
entropy T*S EENTRO = 0.00315852
eigenvalues EBANDS = -2578.36314583
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.64665781 eV
energy without entropy = -445.64981633 energy(sigma->0) = -445.64771065
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.2496390E-02 (-0.3402509E-03)
number of electron 326.0000104 magnetization
augmentation part 9.1661069 magnetization
Broyden mixing:
rms(total) = 0.68985E-02 rms(broyden)= 0.68912E-02
rms(prec ) = 0.92321E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4135
2.6836 2.2982 1.0634 1.0634 1.1048 1.1048 0.9951 0.9951
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23460.74894837
-Hartree energ DENC = -38172.36568266
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.05734622
PAW double counting = 34911.05470756 -34241.43744704
entropy T*S EENTRO = 0.00315452
eigenvalues EBANDS = -2576.59205538
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.64915420 eV
energy without entropy = -445.65230873 energy(sigma->0) = -445.65020571
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) :-0.8094896E-03 (-0.5199185E-04)
number of electron 326.0000104 magnetization
augmentation part 9.1688593 magnetization
Broyden mixing:
rms(total) = 0.47550E-02 rms(broyden)= 0.47526E-02
rms(prec ) = 0.72852E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4121
2.7900 2.1964 1.6581 1.1262 1.1262 1.0329 1.0329 0.9739 0.7722
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23460.74894837
-Hartree energ DENC = -38172.14577765
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.04707179
PAW double counting = 34905.57782574 -34235.96269875
entropy T*S EENTRO = 0.00315473
eigenvalues EBANDS = -2576.80036213
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.64996369 eV
energy without entropy = -445.65311843 energy(sigma->0) = -445.65101527
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.2111327E-02 (-0.5186664E-04)
number of electron 326.0000104 magnetization
augmentation part 9.1687731 magnetization
Broyden mixing:
rms(total) = 0.30637E-02 rms(broyden)= 0.30610E-02
rms(prec ) = 0.49057E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5052
3.4271 2.4041 2.3005 1.0002 1.0002 1.0670 1.0670 1.1300 0.8870 0.7690
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23460.74894837
-Hartree energ DENC = -38172.57453233
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.07687691
PAW double counting = 34896.08682663 -34226.48232500
entropy T*S EENTRO = 0.00315445
eigenvalues EBANDS = -2576.39289826
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.65207502 eV
energy without entropy = -445.65522947 energy(sigma->0) = -445.65312651
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.2284442E-02 (-0.4055924E-04)
number of electron 326.0000104 magnetization
augmentation part 9.1694977 magnetization
Broyden mixing:
rms(total) = 0.28413E-02 rms(broyden)= 0.28401E-02
rms(prec ) = 0.35541E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5441
3.9427 2.5854 2.3613 1.0136 1.0136 1.0587 1.0587 1.0787 1.0787 0.9366
0.8565
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23460.74894837
-Hartree energ DENC = -38172.61617622
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.08336581
PAW double counting = 34885.11985640 -34215.51615473
entropy T*S EENTRO = 0.00315329
eigenvalues EBANDS = -2576.35922659
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.65435946 eV
energy without entropy = -445.65751275 energy(sigma->0) = -445.65541056
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.1049315E-02 (-0.3017333E-04)
number of electron 326.0000104 magnetization
augmentation part 9.1709175 magnetization
Broyden mixing:
rms(total) = 0.19736E-02 rms(broyden)= 0.19716E-02
rms(prec ) = 0.23632E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5568
4.3066 2.5789 2.4071 1.2395 1.2395 1.0274 1.0274 1.0863 0.9770 0.9770
0.9072 0.9072
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23460.74894837
-Hartree energ DENC = -38172.36917243
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.07864596
PAW double counting = 34889.94999956 -34220.34404942
entropy T*S EENTRO = 0.00315311
eigenvalues EBANDS = -2576.60480815
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.65540878 eV
energy without entropy = -445.65856189 energy(sigma->0) = -445.65645982
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.5213703E-03 (-0.1249542E-04)
number of electron 326.0000104 magnetization
augmentation part 9.1704813 magnetization
Broyden mixing:
rms(total) = 0.19254E-02 rms(broyden)= 0.19238E-02
rms(prec ) = 0.21373E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6427
5.3181 2.7574 2.1925 2.1925 1.0017 1.0017 0.9959 0.9959 1.1063 1.0198
1.0198 0.8766 0.8766
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23460.74894837
-Hartree energ DENC = -38172.16815318
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.07916880
PAW double counting = 34900.25178196 -34230.64564509
entropy T*S EENTRO = 0.00315320
eigenvalues EBANDS = -2576.80705843
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.65593015 eV
energy without entropy = -445.65908335 energy(sigma->0) = -445.65698122
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) :-0.2358338E-03 (-0.4064807E-05)
number of electron 326.0000104 magnetization
augmentation part 9.1701004 magnetization
Broyden mixing:
rms(total) = 0.13734E-02 rms(broyden)= 0.13731E-02
rms(prec ) = 0.15052E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7111
6.3289 3.0161 2.3717 2.3717 1.0680 1.0680 0.9490 0.9490 0.9183 0.9183
1.0050 1.0050 0.9932 0.9932
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23460.74894837
-Hartree energ DENC = -38171.99316218
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.07677919
PAW double counting = 34902.85161548 -34233.24570105
entropy T*S EENTRO = 0.00315337
eigenvalues EBANDS = -2576.97967339
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.65616598 eV
energy without entropy = -445.65931935 energy(sigma->0) = -445.65721711
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1752
total energy-change (2. order) :-0.1116531E-03 (-0.4716248E-05)
number of electron 326.0000104 magnetization
augmentation part 9.1702252 magnetization
Broyden mixing:
rms(total) = 0.61655E-03 rms(broyden)= 0.61514E-03
rms(prec ) = 0.70132E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6866
6.6485 3.0718 2.3578 2.3578 1.0539 1.0539 0.9939 0.9939 1.1029 1.1029
0.9805 0.9805 0.9376 0.9376 0.7252
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23460.74894837
-Hartree energ DENC = -38171.80819139
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.07313356
PAW double counting = 34903.20885038 -34233.60192719
entropy T*S EENTRO = 0.00315354
eigenvalues EBANDS = -2577.16211912
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.65627764 eV
energy without entropy = -445.65943117 energy(sigma->0) = -445.65732882
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1096
total energy-change (2. order) :-0.4239619E-04 (-0.6774242E-06)
number of electron 326.0000104 magnetization
augmentation part 9.1700514 magnetization
Broyden mixing:
rms(total) = 0.44038E-03 rms(broyden)= 0.44023E-03
rms(prec ) = 0.51278E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6886
6.9215 3.0983 2.4539 2.2955 1.0450 1.0450 1.3564 1.3564 0.9275 0.9275
1.0036 1.0036 0.9108 0.9108 0.8808 0.8808
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23460.74894837
-Hartree energ DENC = -38171.74639220
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.07360380
PAW double counting = 34902.47297994 -34232.86632438
entropy T*S EENTRO = 0.00315353
eigenvalues EBANDS = -2577.22416330
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.65632003 eV
energy without entropy = -445.65947356 energy(sigma->0) = -445.65737121
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1136
total energy-change (2. order) :-0.4042787E-04 (-0.3273670E-06)
number of electron 326.0000104 magnetization
augmentation part 9.1699966 magnetization
Broyden mixing:
rms(total) = 0.29466E-03 rms(broyden)= 0.29457E-03
rms(prec ) = 0.35226E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7324
7.4251 3.2187 2.4438 2.4438 1.8617 1.0425 1.0425 0.9843 0.9843 1.1735
1.1735 1.0200 1.0200 0.9744 0.9744 0.8667 0.8021
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23460.74894837
-Hartree energ DENC = -38171.65790599
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.07328284
PAW double counting = 34901.18662728 -34231.57981891
entropy T*S EENTRO = 0.00315349
eigenvalues EBANDS = -2577.31252175
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.65636046 eV
energy without entropy = -445.65951395 energy(sigma->0) = -445.65741162
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1128
total energy-change (2. order) :-0.3233356E-04 (-0.2076947E-06)
number of electron 326.0000104 magnetization
augmentation part 9.1699809 magnetization
Broyden mixing:
rms(total) = 0.16379E-03 rms(broyden)= 0.16371E-03
rms(prec ) = 0.20209E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7756
7.6769 3.6905 2.6707 2.3425 2.3425 1.0552 1.0552 1.2893 1.2893 0.9528
0.9528 1.0126 1.0126 1.0391 0.9591 0.9591 0.8307 0.8307
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23460.74894837
-Hartree energ DENC = -38171.56248075
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.07288042
PAW double counting = 34899.99530171 -34230.38866112
entropy T*S EENTRO = 0.00315346
eigenvalues EBANDS = -2577.40740908
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.65639279 eV
energy without entropy = -445.65954625 energy(sigma->0) = -445.65744394
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1096
total energy-change (2. order) :-0.1948641E-04 (-0.2921941E-06)
number of electron 326.0000104 magnetization
augmentation part 9.1699948 magnetization
Broyden mixing:
rms(total) = 0.14317E-03 rms(broyden)= 0.14297E-03
rms(prec ) = 0.15926E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7544
7.8200 3.9727 2.8404 2.3360 2.3360 1.0511 1.0511 1.2078 1.2078 0.9861
0.9861 1.0853 1.0853 0.9262 0.9262 0.9550 0.8781 0.8411 0.8411
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23460.74894837
-Hartree energ DENC = -38171.48136580
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.07221522
PAW double counting = 34899.49387109 -34229.88742804
entropy T*S EENTRO = 0.00315343
eigenvalues EBANDS = -2577.48768076
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.65641228 eV
energy without entropy = -445.65956571 energy(sigma->0) = -445.65746342
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 952
total energy-change (2. order) :-0.5129419E-05 (-0.8244726E-07)
number of electron 326.0000104 magnetization
augmentation part 9.1699948 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23460.74894837
-Hartree energ DENC = -38171.45935243
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.07226142
PAW double counting = 34899.57174060 -34229.96515106
entropy T*S EENTRO = 0.00315343
eigenvalues EBANDS = -2577.50989196
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.65641741 eV
energy without entropy = -445.65957084 energy(sigma->0) = -445.65746855
--------------------------------------------------------------------------------------------------------
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 -89.3049 2 -89.3406 3 -89.3002 4 -89.3227 5 -89.6441
6 -89.5996 7 -89.2226 8 -89.6568 9 -89.2176 10 -89.6502
11 -91.4647 12 -89.2622 13 -89.3124 14 -89.2822 15 -89.3734
16 -89.6027 17 -89.5909 18 -89.3467 19 -89.6520 20 -89.3702
21 -89.6624 22 -89.2969 23 -89.3671 24 -89.3067 25 -89.3267
26 -89.8292 27 -89.5997 28 -89.1843 29 -89.6598 30 -89.2186
31 -89.6517 32 -89.2738 33 -89.3199 34 -89.2756 35 -89.3667
36 -89.5202 37 -89.8344 38 -89.3798 39 -89.6456 40 -89.3951
41 -89.6592 42 -91.3644 43 -76.9970 44 -76.5038 45 -76.4701
46 -76.4711 47 -76.4550 48 -76.3854 49 -76.4703 50 -76.4755
51 -76.4950 52 -76.4701 53 -76.4625 54 -76.4712 55 -76.4937
56 -76.9310 57 -76.4765 58 -76.4664 59 -39.7036 60 -39.7773
61 -39.8058 62 -39.7002 63 -40.4339 64 -39.8085 65 -39.7805
66 -40.5332 67 -39.6228 68 -39.7867 69 -39.8046 70 -39.6926
71 -39.8046 72 -39.7731 73 -39.0292 74 -71.1227 75 -81.5162
76 -81.4015 77 -81.3653 78 -81.8638 79 -79.0207 80 -81.9481
E-fermi : -0.0583 XC(G=0): -5.5285 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.3795 2.00000
2 -26.1353 2.00000
3 -25.8709 2.00000
4 -25.4690 2.00000
5 -25.3916 2.00000
6 -23.2270 2.00000
7 -21.2738 2.00000
8 -21.1998 2.00000
9 -21.1565 2.00000
10 -21.0973 2.00000
11 -20.9649 2.00000
12 -20.7700 2.00000
13 -20.6921 2.00000
14 -20.6854 2.00000
15 -20.6719 2.00000
16 -20.6689 2.00000
17 -20.6679 2.00000
18 -20.6641 2.00000
19 -20.6534 2.00000
20 -20.2330 2.00000
21 -20.1724 2.00000
22 -20.1345 2.00000
23 -16.5690 2.00000
24 -11.8917 2.00000
25 -11.2768 2.00000
26 -11.1028 2.00000
27 -10.8279 2.00000
28 -10.7796 2.00000
29 -10.6317 2.00000
30 -10.3772 2.00000
31 -10.3178 2.00000
32 -10.2116 2.00000
33 -10.0772 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 26.693 0.002 0.001 0.000 0.003 0.001 0.000
26.693 37.251 0.002 0.001 0.000 0.004 0.002 0.000
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0.000 0.000 -0.000 -0.000 7.991 -0.000 -0.000 14.911
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 29700.05584-35108.84283 28869.47035 66.43891 -38.54724 -53.40458
Hartree 34084.10636-28797.44678 32884.70099 15.21926 -0.56301 13.87668
E(xc) -1328.77420 -1330.02138 -1327.58200 0.23681 -0.07908 -0.22233
Local -68040.29376 59634.99503-65981.42673 -78.84513 29.59265 18.97175
n-local 904.32301 906.53168 906.14113 0.21464 -1.72468 -1.27729
augment -25.49309 -19.52452 -23.28858 -0.44201 0.80584 3.06169
Kinetic 4562.14158 4550.35722 4507.93330 -3.28542 9.91182 18.30653
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 0.6223865 -19.3949217 -19.4948813 -0.4629258 -0.6037000 -0.6875456
in kB 0.4741074 -14.7742212 -14.8503661 -0.3526371 -0.4598728 -0.5237428
external PRESSURE = -9.7168266 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)
-----------------------------------------------------------------------------------
6.50804 7.79385 0.68565 -0.001159 0.011377 0.044409
6.51216 9.75553 4.81595 -0.001617 -0.023020 -0.051573
0.76087 7.79025 2.08714 -0.002793 -0.011742 -0.030284
0.76102 9.71626 3.45044 -0.016282 -0.009737 0.054624
6.56195 13.67535 4.73761 0.008540 -0.023021 -0.047043
0.78045 13.60709 3.32770 0.075614 0.012200 0.043161
6.52101 11.62694 0.70119 -0.001428 0.027161 -0.014300
6.47827 5.82020 4.79104 0.003712 -0.010490 -0.014442
0.76223 11.61456 2.08458 -0.001680 -0.024565 -0.093799
0.73004 5.80230 3.40373 -0.000141 0.002537 0.011884
2.44661 16.59712 5.65241 -0.317712 0.281256 -0.063030
6.51017 7.80155 6.12611 0.007464 -0.013515 0.046162
6.51380 9.73122 10.16954 0.001476 -0.013414 -0.077509
0.76340 7.83126 7.51940 0.002269 -0.018868 -0.058030
0.76747 9.81769 8.80475 -0.008464 -0.055509 0.082987
6.52697 13.63119 10.27004 -0.051151 0.000368 0.024690
0.81376 13.72436 8.97044 0.096421 0.160546 -0.130150
6.52233 11.73860 6.10878 -0.016060 0.015961 0.065030
6.47850 5.80132 10.21380 0.004386 0.004232 -0.009629
0.76525 11.81866 7.51039 -0.017125 -0.072581 -0.032597
0.73291 5.82972 8.83227 0.004002 -0.001991 0.015767
2.67564 7.79206 0.68537 0.006122 -0.012224 0.050613
2.67542 9.76924 4.81373 0.014393 -0.077252 -0.109995
4.59104 7.79797 2.08853 0.004664 -0.003970 -0.030487
4.59695 9.72650 3.45362 0.024182 -0.005607 0.054628
2.71722 13.62028 4.65950 -0.041314 0.043608 0.020697
4.66748 13.63401 3.34244 -0.104931 0.053409 0.093331
2.69523 11.60057 0.74634 0.020372 -0.000408 0.055235
2.64581 5.82105 4.78932 -0.001111 -0.010825 -0.019712
4.62228 11.62989 2.09122 0.009684 0.005422 -0.023061
4.56219 5.80864 3.40488 0.001093 0.004610 0.006042
2.67389 7.80890 6.11814 0.000010 -0.047212 0.061920
2.67923 9.73085 10.17908 0.004869 -0.011792 -0.078676
4.58951 7.81157 7.51150 0.002477 -0.010538 -0.053599
4.59267 9.78235 8.80944 0.016978 -0.017609 0.088316
2.70002 13.57573 10.33117 0.082927 0.041640 -0.019322
4.58597 13.65767 8.93148 0.056538 -0.157626 0.130807
2.67478 11.73903 6.11562 0.015126 0.100350 0.049770
2.64795 5.80054 10.21548 0.001162 -0.010338 -0.013133
4.59853 11.75581 7.48958 0.012120 0.041381 -0.020689
4.56222 5.81921 8.83027 0.000900 -0.013166 0.017449
4.60060 16.68499 7.99890 -0.144483 -0.076046 -0.029621
2.68559 15.02071 5.60674 -0.024578 -0.258296 -0.193286
0.84841 14.94786 2.29887 -0.031393 -0.049426 -0.001226
2.56516 4.51469 5.85849 0.005569 0.023136 0.019003
0.64658 4.48846 2.34326 0.011992 0.020701 -0.011348
2.79746 14.92160 0.50976 0.005922 -0.009350 0.055931
1.09899 15.23487 8.28456 -0.056978 -0.462889 0.164414
2.56333 4.49107 0.44305 0.010859 0.009731 0.011808
0.64931 4.54017 7.74296 0.009772 0.024891 -0.011129
6.57279 14.98656 5.78187 0.135162 0.140941 -0.030820
4.70180 14.97551 2.31690 0.014560 -0.059984 0.001034
6.39478 4.51506 5.86151 0.010867 0.010929 0.013110
4.48065 4.49699 2.34179 0.012071 0.018416 -0.009557
6.59132 14.95607 0.47964 0.015130 0.019455 -0.000148
4.54392 15.07976 8.04933 -0.049519 0.208637 -0.042787
6.39548 4.49144 0.44114 0.014979 0.016948 0.007525
4.48034 4.52563 7.74619 0.013072 0.014212 -0.012704
0.09080 15.02189 1.63243 -0.004309 0.039169 0.023941
7.15366 4.43954 6.51692 -0.006054 -0.000341 -0.008641
1.40378 4.40426 1.68834 -0.007194 0.005351 0.012562
2.02287 15.03973 1.14530 0.011877 -0.002884 -0.001596
0.35294 15.67305 7.84401 -0.178885 0.152621 -0.081436
7.15299 4.40713 1.09580 -0.009723 0.002715 -0.010920
1.41022 4.45291 7.09112 -0.005933 0.007181 0.010424
7.16562 15.74344 5.59306 -0.215636 -0.113979 0.001285
3.93423 15.03666 1.65692 0.012772 0.010012 0.021647
3.32388 4.43156 6.51269 -0.005064 0.009149 -0.008432
5.23810 4.41316 1.68697 -0.010514 0.002079 0.012085
5.83330 15.04891 1.14193 -0.005844 -0.007551 -0.003905
3.32077 4.40891 1.09801 -0.008118 0.002549 -0.011071
5.24024 4.44429 7.09217 -0.007382 0.000269 0.011586
3.28922 19.11930 7.12720 0.029083 1.234189 0.039091
3.65013 17.38753 6.66243 0.166142 0.053834 0.226583
6.07964 17.20534 7.75854 0.248379 -0.040391 0.180102
2.42781 17.26820 4.21628 0.204308 -0.005346 -0.058917
4.07766 17.31678 9.35347 -0.157392 0.037096 0.052075
0.98083 16.94789 6.21820 0.099741 -0.005046 0.030895
3.27580 20.09897 7.24034 -0.038009 -1.260377 -0.097932
4.68780 17.65873 5.65801 0.040221 0.138653 -0.296089
-----------------------------------------------------------------------------------
total drift: 0.027608 0.048976 0.058704
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.6564174090 eV
energy without entropy= -445.6595708367 energy(sigma->0) = -445.65746855
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.706
2 0.722 0.932 0.062 1.715
3 0.723 0.927 0.057 1.707
4 0.722 0.936 0.063 1.720
5 0.705 0.925 0.156 1.786
6 0.707 0.933 0.150 1.790
7 0.724 0.942 0.060 1.726
8 0.706 0.915 0.147 1.768
9 0.723 0.948 0.061 1.732
10 0.706 0.916 0.147 1.770
11 0.631 0.960 0.491 2.082
12 0.724 0.929 0.058 1.711
13 0.722 0.933 0.062 1.718
14 0.724 0.925 0.057 1.706
15 0.722 0.923 0.060 1.705
16 0.709 0.926 0.149 1.784
17 0.707 0.923 0.153 1.783
18 0.723 0.929 0.057 1.709
19 0.706 0.917 0.148 1.770
20 0.724 0.920 0.056 1.700
21 0.706 0.914 0.147 1.768
22 0.723 0.927 0.057 1.708
23 0.722 0.931 0.062 1.714
24 0.723 0.925 0.057 1.705
25 0.722 0.933 0.062 1.718
26 0.709 0.909 0.147 1.765
27 0.708 0.928 0.150 1.785
28 0.723 0.951 0.061 1.736
29 0.706 0.915 0.147 1.768
30 0.723 0.945 0.060 1.728
31 0.706 0.916 0.147 1.769
32 0.724 0.928 0.057 1.710
33 0.722 0.934 0.062 1.718
34 0.724 0.928 0.057 1.709
35 0.722 0.927 0.061 1.710
36 0.708 0.939 0.151 1.798
37 0.706 0.911 0.154 1.771
38 0.722 0.930 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 0.628 0.956 0.492 2.076
43 1.238 2.971 0.006 4.215
44 1.248 2.931 0.009 4.187
45 1.247 2.931 0.009 4.187
46 1.247 2.930 0.009 4.186
47 1.247 2.935 0.009 4.191
48 1.250 2.929 0.011 4.189
49 1.247 2.930 0.009 4.187
50 1.247 2.931 0.009 4.187
51 1.246 2.934 0.010 4.190
52 1.248 2.931 0.009 4.188
53 1.247 2.931 0.009 4.187
54 1.247 2.930 0.009 4.186
55 1.247 2.933 0.009 4.189
56 1.236 2.974 0.005 4.215
57 1.247 2.930 0.009 4.187
58 1.247 2.931 0.009 4.187
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 0.152 0.006 0.000 0.159
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.149 0.006 0.000 0.155
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 0.132 0.006 0.000 0.138
74 1.001 2.040 0.019 3.060
75 1.474 3.755 0.006 5.235
76 1.475 3.749 0.006 5.231
77 1.476 3.748 0.006 5.230
78 1.473 3.754 0.005 5.233
79 1.472 3.731 0.007 5.211
80 1.494 3.636 0.009 5.139
--------------------------------------------------
tot 61.80 110.47 5.00 177.28
total amount of memory used by VASP MPI-rank0 810215. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9200. 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): 714.492
User time (sec): 712.824
System time (sec): 1.668
Elapsed time (sec): 714.572
Maximum memory used (kb): 1569464.
Average memory used (kb): N/A
Minor page faults: 159560
Major page faults: 0
Voluntary context switches: 7872