./iterations/neb0_image05_iter38_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 16:45:18
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 0.307 0.063- 13 2.36 3 2.37 24 2.37 19 2.38
2 0.849 0.385 0.444- 25 2.35 4 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 2.38
4 0.099 0.383 0.318- 2 2.35 9 2.35 23 2.35 3 2.36
5 0.856 0.541 0.436- 51 1.68 27 2.35 6 2.35 18 2.38
6 0.103 0.537 0.308- 44 1.69 26 2.35 5 2.35 9 2.36
7 0.849 0.459 0.066- 13 2.35 30 2.35 9 2.36 16 2.37
8 0.845 0.229 0.442- 53 1.69 10 2.36 31 2.36 12 2.39
9 0.100 0.459 0.192- 4 2.35 28 2.35 7 2.36 6 2.36
10 0.095 0.229 0.314- 46 1.69 8 2.36 29 2.36 3 2.38
11 0.327 0.656 0.520- 76 1.59 43 1.61 78 1.62 74 1.75
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 2.35 35 2.35 15 2.35 1 2.36
14 0.099 0.308 0.693- 12 2.37 32 2.37 15 2.37 21 2.39
15 0.100 0.387 0.814- 13 2.35 33 2.35 14 2.37 20 2.40
16 0.849 0.538 0.948- 55 1.69 17 2.35 37 2.36 7 2.37
17 0.101 0.541 0.825- 48 1.70 36 2.33 16 2.35 20 2.40
18 0.850 0.464 0.563- 20 2.36 40 2.37 2 2.38 5 2.38
19 0.845 0.229 0.942- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.099 0.466 0.692- 18 2.36 38 2.37 17 2.40 15 2.40
21 0.095 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.349 0.307 0.064- 33 2.36 24 2.37 3 2.37 39 2.38
23 0.349 0.385 0.443- 25 2.35 4 2.35 32 2.36 38 2.38
24 0.599 0.307 0.192- 25 2.36 22 2.37 1 2.37 31 2.38
25 0.600 0.383 0.319- 2 2.35 30 2.35 23 2.35 24 2.36
26 0.354 0.539 0.432- 43 1.68 27 2.34 6 2.35 38 2.38
27 0.607 0.539 0.310- 52 1.69 26 2.34 5 2.35 30 2.37
28 0.351 0.459 0.068- 33 2.35 9 2.35 36 2.35 30 2.35
29 0.345 0.229 0.442- 45 1.69 31 2.36 10 2.36 32 2.39
30 0.601 0.459 0.194- 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 2.38
32 0.349 0.308 0.565- 23 2.36 34 2.37 14 2.37 29 2.39
33 0.350 0.384 0.939- 28 2.35 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 2.39
36 0.348 0.537 0.951- 47 1.69 17 2.33 37 2.35 28 2.35
37 0.596 0.540 0.824- 56 1.68 36 2.35 16 2.36 40 2.39
38 0.350 0.464 0.564- 40 2.36 20 2.37 26 2.38 23 2.38
39 0.345 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.600 0.465 0.691- 38 2.36 18 2.37 35 2.39 37 2.39
41 0.595 0.229 0.815- 58 1.69 39 2.36 19 2.36 34 2.39
42 0.607 0.659 0.737- 77 1.60 75 1.60 56 1.61 74 1.79
43 0.355 0.593 0.520- 11 1.61 26 1.68
44 0.112 0.590 0.212- 59 1.01 6 1.69
45 0.334 0.178 0.541- 68 1.01 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.363 0.589 0.046- 62 1.01 36 1.69
48 0.138 0.601 0.760- 63 0.98 17 1.70
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.084 0.179 0.714- 65 1.01 21 1.69
51 0.853 0.594 0.529- 66 0.98 5 1.68
52 0.614 0.591 0.212- 67 1.01 27 1.69
53 0.834 0.178 0.541- 60 1.01 8 1.69
54 0.584 0.177 0.216- 69 1.00 31 1.69
55 0.862 0.590 0.044- 70 1.01 16 1.69
56 0.591 0.596 0.742- 42 1.61 37 1.68
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.584 0.178 0.715- 72 1.01 41 1.69
59 0.012 0.593 0.151- 44 1.01
60 0.933 0.175 0.602- 53 1.01
61 0.183 0.174 0.156- 46 1.00
62 0.263 0.593 0.106- 47 1.01
63 0.040 0.622 0.727- 48 0.98
64 0.933 0.174 0.101- 57 1.00
65 0.184 0.175 0.654- 50 1.01
66 0.943 0.621 0.521- 51 0.98
67 0.513 0.594 0.152- 52 1.01
68 0.433 0.175 0.601- 45 1.01
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 0.683 0.175 0.655- 58 1.01
73 0.430 0.752 0.657- 79 0.99
74 0.482 0.687 0.614- 80 1.42 11 1.75 42 1.79
75 0.805 0.678 0.719- 42 1.60
76 0.342 0.679 0.383- 11 1.59
77 0.548 0.682 0.868- 42 1.60
78 0.130 0.670 0.563- 11 1.62
79 0.419 0.790 0.679- 73 0.99
80 0.587 0.717 0.532- 74 1.42
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)
0.848592450 0.307330960 0.063497000
0.849204410 0.385147930 0.443887990
0.098565950 0.307158860 0.192330500
0.098657950 0.383341160 0.318281680
0.855629570 0.540816170 0.436100760
0.103239000 0.537452940 0.307846290
0.848831760 0.458680660 0.065887400
0.845125920 0.229496140 0.441952100
0.099549360 0.458504840 0.191564290
0.094957970 0.228732820 0.314120320
0.326895830 0.656026040 0.520085610
0.849019440 0.307810660 0.565215050
0.849206590 0.383850850 0.938442570
0.098858620 0.308406080 0.693402490
0.099658500 0.386656380 0.813518300
0.849429200 0.537616370 0.947643400
0.101051370 0.541437520 0.824698170
0.850435820 0.463967110 0.562956270
0.845108980 0.228708570 0.942460740
0.099053700 0.465732720 0.692129100
0.095210790 0.229615850 0.815149410
0.348723700 0.307334640 0.063554150
0.349098950 0.385124810 0.443307210
0.598668900 0.307384320 0.192394160
0.599641390 0.383406680 0.318710910
0.354458170 0.538582050 0.431709880
0.606534360 0.538685100 0.309575570
0.351117430 0.458510910 0.067643580
0.345024580 0.229298140 0.441760810
0.600772720 0.459190690 0.194033090
0.595117800 0.228979690 0.314171010
0.348532640 0.307672940 0.565013790
0.349841320 0.384019680 0.939049180
0.598738640 0.308098430 0.692850460
0.599376000 0.386087690 0.813061850
0.347776460 0.536628730 0.950632890
0.596001560 0.539798400 0.824089650
0.349577880 0.463795910 0.564070770
0.345149040 0.228697600 0.942598320
0.600414020 0.464563070 0.691070120
0.595057480 0.229434670 0.815043020
0.607407960 0.659438170 0.737227130
0.355108000 0.593163540 0.519641630
0.111716480 0.590051400 0.211810110
0.334118820 0.177865300 0.540922260
0.083817400 0.176934720 0.216013610
0.363440990 0.589090280 0.046272550
0.137883200 0.601377750 0.759811090
0.333945710 0.177023450 0.041024950
0.084156390 0.178750280 0.714460320
0.852957390 0.593819490 0.529163520
0.613717480 0.590704400 0.212245640
0.833941390 0.178134860 0.541277100
0.584146470 0.177206810 0.215980010
0.861678450 0.589948650 0.044199870
0.590744880 0.596054360 0.742277860
0.834058910 0.177061080 0.040935650
0.583998000 0.178449360 0.714682830
0.012278120 0.593293030 0.150862480
0.933232320 0.174999760 0.601519570
0.182877190 0.173583300 0.155803730
0.262972130 0.593446920 0.105600700
0.039748580 0.621856980 0.727019460
0.933058520 0.173698000 0.101206660
0.183637030 0.175348700 0.654446180
0.943272120 0.620968080 0.520884610
0.513411730 0.593601480 0.151672270
0.433297360 0.174647320 0.601200740
0.683124130 0.173815420 0.155712240
0.762278880 0.593800270 0.104983700
0.432995540 0.173717710 0.101256030
0.683408090 0.175191650 0.654553500
0.430418180 0.752144490 0.656730650
0.482180660 0.687298950 0.613860780
0.805381390 0.677985840 0.719228630
0.342445240 0.678526990 0.383257260
0.547561550 0.682092040 0.868090310
0.130208580 0.670003850 0.562863010
0.418520130 0.790072300 0.678529180
0.586990990 0.717482570 0.531513620
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)
0.84859245 0.30733096 0.06349700
0.84920441 0.38514793 0.44388799
0.09856595 0.30715886 0.19233050
0.09865795 0.38334116 0.31828168
0.85562957 0.54081617 0.43610076
0.10323900 0.53745294 0.30784629
0.84883176 0.45868066 0.06588740
0.84512592 0.22949614 0.44195210
0.09954936 0.45850484 0.19156429
0.09495797 0.22873282 0.31412032
0.32689583 0.65602604 0.52008561
0.84901944 0.30781066 0.56521505
0.84920659 0.38385085 0.93844257
0.09885862 0.30840608 0.69340249
0.09965850 0.38665638 0.81351830
0.84942920 0.53761637 0.94764340
0.10105137 0.54143752 0.82469817
0.85043582 0.46396711 0.56295627
0.84510898 0.22870857 0.94246074
0.09905370 0.46573272 0.69212910
0.09521079 0.22961585 0.81514941
0.34872370 0.30733464 0.06355415
0.34909895 0.38512481 0.44330721
0.59866890 0.30738432 0.19239416
0.59964139 0.38340668 0.31871091
0.35445817 0.53858205 0.43170988
0.60653436 0.53868510 0.30957557
0.35111743 0.45851091 0.06764358
0.34502458 0.22929814 0.44176081
0.60077272 0.45919069 0.19403309
0.59511780 0.22897969 0.31417101
0.34853264 0.30767294 0.56501379
0.34984132 0.38401968 0.93904918
0.59873864 0.30809843 0.69285046
0.59937600 0.38608769 0.81306185
0.34777646 0.53662873 0.95063289
0.59600156 0.53979840 0.82408965
0.34957788 0.46379591 0.56407077
0.34514904 0.22869760 0.94259832
0.60041402 0.46456307 0.69107012
0.59505748 0.22943467 0.81504302
0.60740796 0.65943817 0.73722713
0.35510800 0.59316354 0.51964163
0.11171648 0.59005140 0.21181011
0.33411882 0.17786530 0.54092226
0.08381740 0.17693472 0.21601361
0.36344099 0.58909028 0.04627255
0.13788320 0.60137775 0.75981109
0.33394571 0.17702345 0.04102495
0.08415639 0.17875028 0.71446032
0.85295739 0.59381949 0.52916352
0.61371748 0.59070440 0.21224564
0.83394139 0.17813486 0.54127710
0.58414647 0.17720681 0.21598001
0.86167845 0.58994865 0.04419987
0.59074488 0.59605436 0.74227786
0.83405891 0.17706108 0.04093565
0.58399800 0.17844936 0.71468283
0.01227812 0.59329303 0.15086248
0.93323232 0.17499976 0.60151957
0.18287719 0.17358330 0.15580373
0.26297213 0.59344692 0.10560070
0.03974858 0.62185698 0.72701946
0.93305852 0.17369800 0.10120666
0.18363703 0.17534870 0.65444618
0.94327212 0.62096808 0.52088461
0.51341173 0.59360148 0.15167227
0.43329736 0.17464732 0.60120074
0.68312413 0.17381542 0.15571224
0.76227888 0.59380027 0.10498370
0.43299554 0.17371771 0.10125603
0.68340809 0.17519165 0.65455350
0.43041818 0.75214449 0.65673065
0.48218066 0.68729895 0.61386078
0.80538139 0.67798584 0.71922863
0.34244524 0.67852699 0.38325726
0.54756155 0.68209204 0.86809031
0.13020858 0.67000385 0.56286301
0.41852013 0.79007230 0.67852918
0.58699099 0.71748257 0.53151362
position of ions in cartesian coordinates (Angst):
6.50284880 7.78352536 0.68813350
6.50753831 9.75433350 4.81052956
0.75532073 7.77916672 2.08433563
0.75602574 9.70857489 3.44930132
6.55677496 13.69681848 4.72613732
0.79113078 13.61164065 3.33621028
6.50468266 11.61663813 0.71403888
6.47628444 5.81226514 4.78954982
0.76285670 11.61218528 2.07603202
0.72767242 5.79293315 3.40420358
2.50503543 16.61464669 5.63630298
6.50612087 7.79567434 6.12538245
6.50755502 9.72148340 10.17014613
0.75756349 7.81075406 7.51458307
0.76369305 9.79253681 8.81630933
6.50926090 13.61577971 10.26985791
0.77436675 13.71255492 8.93746849
6.51697473 11.75052382 6.10090347
6.47615462 5.79231899 10.21369208
0.75905841 11.79524001 7.50078301
0.72960980 5.81529694 8.83398610
2.67230459 7.78361856 0.68875285
2.67518016 9.75374796 4.80423549
4.58765965 7.78487677 2.08502553
4.59511194 9.71023426 3.45395300
2.71624840 13.64023671 4.67855221
4.64793345 13.64284658 3.35495094
2.69064798 11.61233901 0.73307106
2.64395786 5.80725055 4.78747676
4.60378143 11.62955525 2.10278704
4.56044721 5.79918542 3.40475292
2.67084047 7.79218641 6.12320135
2.68086902 9.72575922 10.17672012
4.58819407 7.80296246 7.50860058
4.59307823 9.77813405 8.81136266
2.66504579 13.59076654 10.30225579
4.56721955 13.67104224 8.93087380
2.67885025 11.74618798 6.11298159
2.64491161 5.79204116 10.21518307
4.60103268 11.76561722 7.48930657
4.55998497 5.81070834 8.83283312
4.65462794 16.70106298 7.98952209
2.72122811 15.02257845 5.63149145
0.85609456 14.94375977 2.29544123
2.56038593 4.50465216 5.86211517
0.64230112 4.48108411 2.34099566
2.78508465 14.91941825 0.50146766
1.05661275 15.23061317 8.23427033
2.55905937 4.48333130 0.44459805
0.64489883 4.52706534 7.74279225
6.53629778 15.03919117 5.73468265
4.70297842 14.96029778 2.30016118
6.39057627 4.51147909 5.86596066
4.47637281 4.48797511 2.34063152
6.60312813 14.94115750 0.47900548
4.52693709 15.09579193 8.04425816
6.39147683 4.48428432 0.44363028
4.47523507 4.51944418 7.74520365
0.09408846 15.02585794 1.63493592
7.15145259 4.43207892 6.51882398
1.40140619 4.39620537 1.68848553
2.01518173 15.02975539 1.14442224
0.30459734 15.74927425 7.87889891
7.15012074 4.39911029 1.09680289
1.40722892 4.44091625 7.09240341
7.22838858 15.72676179 5.64496195
3.93432543 15.03366980 1.64371182
3.32040100 4.42315296 6.51536873
5.23484852 4.40208409 1.68749403
5.84141929 15.03870440 1.13773565
3.31808812 4.39960947 1.09733792
5.23702453 4.43693877 7.09356646
3.29833756 19.04896178 7.11716080
3.69499862 17.40667067 6.65256888
6.17171813 17.17080498 7.79446766
2.62419212 17.18451025 4.15345857
4.19601891 17.27479942 9.40772039
0.99780137 16.96865151 6.09989278
3.20716161 20.00952908 7.35339714
4.49817066 18.17110706 5.76015129
--------------------------------------------------------------------------------------------------------
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 810221. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9206. 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 2356
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) : 0.2099281E+04 (-0.1160205E+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 = 23113.68804163
-Hartree energ DENC = -37294.11912906
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.28653930
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01351155
eigenvalues EBANDS = -530.64848118
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2099.28081203 eV
energy without entropy = 2099.29432358 energy(sigma->0) = 2099.28531588
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2152
total energy-change (2. order) :-0.2239515E+04 (-0.2149310E+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 = 23113.68804163
-Hartree energ DENC = -37294.11912906
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.28653930
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00362149
eigenvalues EBANDS = -2770.18022266
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -140.23379641 eV
energy without entropy = -140.23741790 energy(sigma->0) = -140.23500358
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.3224320E+03 (-0.3192895E+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 = 23113.68804163
-Hartree energ DENC = -37294.11912906
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.28653930
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00327016
eigenvalues EBANDS = -3092.61191229
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -462.66583736 eV
energy without entropy = -462.66910752 energy(sigma->0) = -462.66692742
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.1209421E+02 (-0.1203735E+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 = 23113.68804163
-Hartree energ DENC = -37294.11912906
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.28653930
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00353022
eigenvalues EBANDS = -3104.70638499
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -474.76005002 eV
energy without entropy = -474.76358023 energy(sigma->0) = -474.76122676
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) :-0.4520488E+00 (-0.4516246E+00)
number of electron 325.9999964 magnetization
augmentation part 11.8275874 magnetization
Broyden mixing:
rms(total) = 0.42003E+01 rms(broyden)= 0.41963E+01
rms(prec ) = 0.43552E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23113.68804163
-Hartree energ DENC = -37294.11912906
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.28653930
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00354096
eigenvalues EBANDS = -3105.15844453
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.21209881 eV
energy without entropy = -475.21563977 energy(sigma->0) = -475.21327913
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.2929243E+02 (-0.1261228E+02)
number of electron 325.9999966 magnetization
augmentation part 9.4819214 magnetization
Broyden mixing:
rms(total) = 0.24768E+01 rms(broyden)= 0.24759E+01
rms(prec ) = 0.25036E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0659
1.0659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23113.68804163
-Hartree energ DENC = -37686.39222776
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.10121916
PAW double counting = 19854.76913639 -19185.28230389
entropy T*S EENTRO = 0.00393985
eigenvalues EBANDS = -2702.68934543
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.91966585 eV
energy without entropy = -445.92360570 energy(sigma->0) = -445.92097913
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1768
total energy-change (2. order) :-0.1564865E+00 (-0.1589586E+01)
number of electron 325.9999967 magnetization
augmentation part 8.9243546 magnetization
Broyden mixing:
rms(total) = 0.10495E+01 rms(broyden)= 0.10493E+01
rms(prec ) = 0.10746E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1935
1.1935 1.1935
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23113.68804163
-Hartree energ DENC = -37753.35351413
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.87132427
PAW double counting = 28126.49547610 -27457.02365490
entropy T*S EENTRO = 0.00332873
eigenvalues EBANDS = -2641.63902826
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.07615237 eV
energy without entropy = -446.07948110 energy(sigma->0) = -446.07726195
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) : 0.5041127E+00 (-0.1847128E+00)
number of electron 325.9999968 magnetization
augmentation part 9.1527043 magnetization
Broyden mixing:
rms(total) = 0.45049E+00 rms(broyden)= 0.45045E+00
rms(prec ) = 0.46406E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4742
1.0373 1.0373 2.3479
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23113.68804163
-Hartree energ DENC = -37767.71596502
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.75432941
PAW double counting = 31409.43302217 -30739.71392807
entropy T*S EENTRO = 0.00318797
eigenvalues EBANDS = -2628.90260199
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.57203968 eV
energy without entropy = -445.57522765 energy(sigma->0) = -445.57310234
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) : 0.5212362E-01 (-0.5228786E-01)
number of electron 325.9999968 magnetization
augmentation part 9.2057402 magnetization
Broyden mixing:
rms(total) = 0.84271E-01 rms(broyden)= 0.84246E-01
rms(prec ) = 0.89523E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4429
2.5080 1.0924 1.0924 1.0788
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23113.68804163
-Hartree energ DENC = -37815.76133674
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.95417461
PAW double counting = 34466.88938402 -33797.40173225
entropy T*S EENTRO = 0.00321033
eigenvalues EBANDS = -2584.77353188
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.51991606 eV
energy without entropy = -445.52312640 energy(sigma->0) = -445.52098617
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.9774872E-02 (-0.1367025E-01)
number of electron 325.9999968 magnetization
augmentation part 9.1624207 magnetization
Broyden mixing:
rms(total) = 0.51367E-01 rms(broyden)= 0.51323E-01
rms(prec ) = 0.54909E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4459
2.3930 1.6916 0.9964 1.0743 1.0743
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23113.68804163
-Hartree energ DENC = -37826.70646263
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.69475201
PAW double counting = 34843.16087875 -34173.62089465
entropy T*S EENTRO = 0.00320158
eigenvalues EBANDS = -2574.63108184
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.52969093 eV
energy without entropy = -445.53289252 energy(sigma->0) = -445.53075813
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2120
total energy-change (2. order) :-0.3689089E-02 (-0.2207401E-02)
number of electron 325.9999967 magnetization
augmentation part 9.1789536 magnetization
Broyden mixing:
rms(total) = 0.19038E-01 rms(broyden)= 0.19023E-01
rms(prec ) = 0.22620E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4431
2.5447 1.8600 1.1636 0.9864 1.0520 1.0520
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23113.68804163
-Hartree energ DENC = -37825.47459280
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.53989861
PAW double counting = 34683.91244635 -34014.25611705
entropy T*S EENTRO = 0.00318884
eigenvalues EBANDS = -2575.82811981
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.53338002 eV
energy without entropy = -445.53656887 energy(sigma->0) = -445.53444297
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.2552543E-02 (-0.6217430E-03)
number of electron 325.9999967 magnetization
augmentation part 9.1809150 magnetization
Broyden mixing:
rms(total) = 0.11083E-01 rms(broyden)= 0.11078E-01
rms(prec ) = 0.14222E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4897
2.7770 2.4232 0.9361 1.0996 1.0996 1.0462 1.0462
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23113.68804163
-Hartree energ DENC = -37828.55989675
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.72201448
PAW double counting = 34693.66926461 -34024.01870696
entropy T*S EENTRO = 0.00318797
eigenvalues EBANDS = -2572.92171174
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.53593257 eV
energy without entropy = -445.53912053 energy(sigma->0) = -445.53699522
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.2265958E-02 (-0.2701351E-03)
number of electron 325.9999967 magnetization
augmentation part 9.1757354 magnetization
Broyden mixing:
rms(total) = 0.60430E-02 rms(broyden)= 0.60375E-02
rms(prec ) = 0.84550E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4187
2.6777 2.2547 1.1506 1.0118 1.1097 1.1097 1.0177 1.0177
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23113.68804163
-Hartree energ DENC = -37830.53055136
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.81205840
PAW double counting = 34678.35744895 -34008.69399198
entropy T*S EENTRO = 0.00318364
eigenvalues EBANDS = -2571.05626201
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.53819852 eV
energy without entropy = -445.54138217 energy(sigma->0) = -445.53925974
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.1028972E-02 (-0.5627380E-04)
number of electron 325.9999967 magnetization
augmentation part 9.1784044 magnetization
Broyden mixing:
rms(total) = 0.44122E-02 rms(broyden)= 0.44101E-02
rms(prec ) = 0.68133E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4347
2.8455 2.0265 2.0265 1.0101 1.0101 1.1042 1.1042 0.9648 0.8200
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23113.68804163
-Hartree energ DENC = -37830.52597735
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.80889875
PAW double counting = 34672.21030449 -34002.54956935
entropy T*S EENTRO = 0.00318373
eigenvalues EBANDS = -2571.05598360
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.53922750 eV
energy without entropy = -445.54241123 energy(sigma->0) = -445.54028874
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.2401941E-02 (-0.5409956E-04)
number of electron 325.9999967 magnetization
augmentation part 9.1770019 magnetization
Broyden mixing:
rms(total) = 0.29987E-02 rms(broyden)= 0.29965E-02
rms(prec ) = 0.44771E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5119
3.4400 2.3792 2.3792 1.0137 1.0137 1.0589 1.0589 1.1154 0.8910 0.7695
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23113.68804163
-Hartree energ DENC = -37831.44666028
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.85282242
PAW double counting = 34664.30857464 -33994.66120353
entropy T*S EENTRO = 0.00318309
eigenvalues EBANDS = -2570.16826162
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.54162944 eV
energy without entropy = -445.54481252 energy(sigma->0) = -445.54269047
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) :-0.1839479E-02 (-0.3424758E-04)
number of electron 325.9999967 magnetization
augmentation part 9.1780523 magnetization
Broyden mixing:
rms(total) = 0.25750E-02 rms(broyden)= 0.25737E-02
rms(prec ) = 0.32529E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5141
3.7695 2.5072 2.3630 0.9919 0.9919 1.0211 1.0211 1.0658 1.0658 1.0456
0.8118
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23113.68804163
-Hartree energ DENC = -37831.56863916
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.85065789
PAW double counting = 34654.61940712 -33984.97079513
entropy T*S EENTRO = 0.00318216
eigenvalues EBANDS = -2570.04719763
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.54346892 eV
energy without entropy = -445.54665108 energy(sigma->0) = -445.54452964
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.8820949E-03 (-0.1937130E-04)
number of electron 325.9999967 magnetization
augmentation part 9.1797295 magnetization
Broyden mixing:
rms(total) = 0.18236E-02 rms(broyden)= 0.18218E-02
rms(prec ) = 0.22557E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5484
4.1837 2.6154 2.2778 1.3178 1.3178 1.0101 1.0101 1.0342 0.9600 0.9600
0.9470 0.9470
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23113.68804163
-Hartree energ DENC = -37831.42450380
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.84460850
PAW double counting = 34658.16813330 -33988.51491956
entropy T*S EENTRO = 0.00318225
eigenvalues EBANDS = -2570.19076754
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.54435101 eV
energy without entropy = -445.54753326 energy(sigma->0) = -445.54541176
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.5870712E-03 (-0.9122884E-05)
number of electron 325.9999967 magnetization
augmentation part 9.1792644 magnetization
Broyden mixing:
rms(total) = 0.15475E-02 rms(broyden)= 0.15464E-02
rms(prec ) = 0.17884E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6623
5.4114 2.8367 2.4491 2.0021 0.9891 0.9891 0.9837 0.9837 1.0524 1.0524
1.0500 0.9053 0.9053
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23113.68804163
-Hartree energ DENC = -37831.32961951
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.84478117
PAW double counting = 34665.39453075 -33995.74183689
entropy T*S EENTRO = 0.00318222
eigenvalues EBANDS = -2570.28589166
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.54493808 eV
energy without entropy = -445.54812030 energy(sigma->0) = -445.54599882
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1664
total energy-change (2. order) :-0.3239215E-03 (-0.4826662E-05)
number of electron 325.9999967 magnetization
augmentation part 9.1792555 magnetization
Broyden mixing:
rms(total) = 0.10144E-02 rms(broyden)= 0.10138E-02
rms(prec ) = 0.11430E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6877
5.9496 3.0214 2.3341 2.3341 1.0933 1.0933 0.9728 0.9728 1.0146 1.0146
0.9303 0.9303 0.9831 0.9831
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23113.68804163
-Hartree energ DENC = -37831.16423304
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.84166878
PAW double counting = 34669.42734250 -33999.77510195
entropy T*S EENTRO = 0.00318249
eigenvalues EBANDS = -2570.44803662
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.54526200 eV
energy without entropy = -445.54844449 energy(sigma->0) = -445.54632283
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1760
total energy-change (2. order) :-0.9221480E-04 (-0.4240406E-05)
number of electron 325.9999967 magnetization
augmentation part 9.1790168 magnetization
Broyden mixing:
rms(total) = 0.82154E-03 rms(broyden)= 0.82045E-03
rms(prec ) = 0.90286E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6547
6.2011 3.0654 2.3406 2.3406 1.0035 1.0035 1.0203 1.0203 1.1023 1.1023
0.9804 0.9804 0.9301 0.9301 0.7991
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23113.68804163
-Hartree energ DENC = -37831.06192178
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.84049033
PAW double counting = 34669.35498306 -33999.70297737
entropy T*S EENTRO = 0.00318259
eigenvalues EBANDS = -2570.54902688
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.54535422 eV
energy without entropy = -445.54853680 energy(sigma->0) = -445.54641508
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1024
total energy-change (2. order) :-0.3758446E-04 (-0.6496920E-06)
number of electron 325.9999967 magnetization
augmentation part 9.1789457 magnetization
Broyden mixing:
rms(total) = 0.51888E-03 rms(broyden)= 0.51877E-03
rms(prec ) = 0.58947E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6914
6.8094 3.0472 2.4103 2.4103 1.0483 1.0483 1.2864 1.2864 0.9616 0.9616
1.0162 1.0162 1.0545 0.8394 0.9334 0.9334
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23113.68804163
-Hartree energ DENC = -37831.00864856
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.84036067
PAW double counting = 34669.65808393 -34000.00541962
entropy T*S EENTRO = 0.00318253
eigenvalues EBANDS = -2570.60286659
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.54539180 eV
energy without entropy = -445.54857434 energy(sigma->0) = -445.54645265
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1144
total energy-change (2. order) :-0.4306427E-04 (-0.6660424E-06)
number of electron 325.9999967 magnetization
augmentation part 9.1788487 magnetization
Broyden mixing:
rms(total) = 0.33166E-03 rms(broyden)= 0.33137E-03
rms(prec ) = 0.38352E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7093
7.1465 3.1266 2.5026 2.5026 1.7695 1.0136 1.0136 1.0119 1.0119 1.0767
1.0767 0.9774 0.9774 1.0704 1.0704 0.8551 0.8551
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23113.68804163
-Hartree energ DENC = -37830.94154969
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.84074001
PAW double counting = 34669.02934078 -33999.37637515
entropy T*S EENTRO = 0.00318248
eigenvalues EBANDS = -2570.67068914
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.54543487 eV
energy without entropy = -445.54861735 energy(sigma->0) = -445.54649570
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1104
total energy-change (2. order) :-0.3007075E-04 (-0.2519958E-06)
number of electron 325.9999967 magnetization
augmentation part 9.1788135 magnetization
Broyden mixing:
rms(total) = 0.28309E-03 rms(broyden)= 0.28299E-03
rms(prec ) = 0.31521E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7262
7.4751 3.5016 2.6263 2.1892 2.1892 1.0439 1.0439 1.2104 1.2104 0.9809
0.9809 1.0169 1.0169 0.9483 0.9483 0.8719 0.9089 0.9089
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23113.68804163
-Hartree energ DENC = -37830.86826086
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.84050442
PAW double counting = 34668.25825844 -33998.60542524
entropy T*S EENTRO = 0.00318247
eigenvalues EBANDS = -2570.74364000
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.54546494 eV
energy without entropy = -445.54864740 energy(sigma->0) = -445.54652576
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1048
total energy-change (2. order) :-0.1607709E-04 (-0.2140548E-06)
number of electron 325.9999967 magnetization
augmentation part 9.1788279 magnetization
Broyden mixing:
rms(total) = 0.15223E-03 rms(broyden)= 0.15209E-03
rms(prec ) = 0.17384E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7355
7.6573 3.7706 2.7972 2.2716 2.2716 1.0748 1.0748 1.0631 1.0631 0.9862
0.9862 0.9772 0.9772 1.1406 1.1406 1.0540 0.9165 0.9165 0.8353
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23113.68804163
-Hartree energ DENC = -37830.81009911
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.83986841
PAW double counting = 34667.58298736 -33997.93044326
entropy T*S EENTRO = 0.00318247
eigenvalues EBANDS = -2570.80089272
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.54548102 eV
energy without entropy = -445.54866348 energy(sigma->0) = -445.54654184
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1032
total energy-change (2. order) :-0.9355150E-05 (-0.1400301E-06)
number of electron 325.9999967 magnetization
augmentation part 9.1788279 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23113.68804163
-Hartree energ DENC = -37830.77409688
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.83949829
PAW double counting = 34667.20860984 -33997.55591346
entropy T*S EENTRO = 0.00318246
eigenvalues EBANDS = -2570.83668645
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.54549037 eV
energy without entropy = -445.54867283 energy(sigma->0) = -445.54655119
--------------------------------------------------------------------------------------------------------
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 -89.2691 2 -89.3125 3 -89.2675 4 -89.2858 5 -89.6153
6 -89.5805 7 -89.1991 8 -89.6283 9 -89.1914 10 -89.6219
11 -91.5852 12 -89.2361 13 -89.2839 14 -89.2506 15 -89.3504
16 -89.5728 17 -89.5823 18 -89.3031 19 -89.6178 20 -89.3343
21 -89.6302 22 -89.2666 23 -89.3325 24 -89.2695 25 -89.2844
26 -89.7939 27 -89.5628 28 -89.1512 29 -89.6314 30 -89.1881
31 -89.6211 32 -89.2419 33 -89.2866 34 -89.2463 35 -89.3408
36 -89.4826 37 -89.7974 38 -89.3451 39 -89.6179 40 -89.3556
41 -89.6288 42 -91.4951 43 -76.9523 44 -76.4565 45 -76.4370
46 -76.4403 47 -76.3800 48 -76.3236 49 -76.4404 50 -76.4428
51 -76.4369 52 -76.4289 53 -76.4322 54 -76.4372 55 -76.4346
56 -76.8903 57 -76.4399 58 -76.4350 59 -39.6549 60 -39.7430
61 -39.7748 62 -39.6202 63 -40.2915 64 -39.7720 65 -39.7472
66 -40.4775 67 -39.5829 68 -39.7501 69 -39.7713 70 -39.6266
71 -39.7744 72 -39.7404 73 -39.1766 74 -71.3135 75 -81.6298
76 -81.4388 77 -81.2472 78 -81.9745 79 -79.0909 80 -82.1661
E-fermi : -0.0470 XC(G=0): -5.5310 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.8103 2.00000
2 -26.2056 2.00000
3 -25.9123 2.00000
4 -25.5171 2.00000
5 -25.2969 2.00000
6 -23.2738 2.00000
7 -21.2216 2.00000
8 -21.1709 2.00000
9 -21.1277 2.00000
10 -21.0641 2.00000
11 -20.9037 2.00000
12 -20.6979 2.00000
13 -20.6447 2.00000
14 -20.6394 2.00000
15 -20.6379 2.00000
16 -20.6354 2.00000
17 -20.6333 2.00000
18 -20.6208 2.00000
19 -20.4990 2.00000
20 -20.1982 2.00000
21 -20.1374 2.00000
22 -20.0751 2.00000
23 -16.6389 2.00000
24 -11.8427 2.00000
25 -11.2497 2.00000
26 -11.0956 2.00000
27 -10.7872 2.00000
28 -10.7603 2.00000
29 -10.6390 2.00000
30 -10.3716 2.00000
31 -10.3163 2.00000
32 -10.1926 2.00000
33 -10.0549 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.125 26.687 0.002 0.001 0.000 0.003 0.001 0.000
26.687 37.244 0.002 0.001 0.000 0.004 0.002 0.000
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0.003 0.004 7.991 -0.001 -0.000 14.910 -0.001 -0.000
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0.000 0.000 -0.000 -0.000 7.991 -0.000 -0.000 14.910
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 29224.21546-34608.97161 28498.37850 129.43666 -36.04467 -52.34213
Hartree 33637.00471-28345.53683 32539.21447 44.53732 8.26669 2.16329
E(xc) -1328.51675 -1329.45178 -1327.30876 0.30229 -0.10630 -0.20954
Local -67119.63715 58690.89738-65268.78763 -164.95744 14.03391 35.05750
n-local 903.13726 904.62156 904.10276 2.08558 -2.94166 0.20214
augment -24.85824 -20.22043 -22.92135 -1.20310 1.43414 2.41266
Kinetic 4564.54696 4541.62368 4510.61465 -9.97897 15.56292 10.98284
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 0.4489060 -22.4813801 -22.1506990 0.2223371 0.2050374 -1.7332494
in kB 0.3419574 -17.1253531 -16.8734543 0.1693669 0.1561887 -1.3203152
external PRESSURE = -11.2189500 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)
-----------------------------------------------------------------------------------
6.50285 7.78353 0.68813 0.005102 0.009271 -0.016087
6.50754 9.75433 4.81053 0.012677 0.004574 0.047921
0.75532 7.77917 2.08434 0.002365 0.019567 0.025311
0.75603 9.70857 3.44930 0.006171 0.014215 -0.040772
6.55677 13.69682 4.72614 0.013092 -0.000728 0.055891
0.79113 13.61164 3.33621 -0.046985 -0.014372 -0.066824
6.50468 11.61664 0.71404 0.017288 0.043869 -0.079460
6.47628 5.81227 4.78955 -0.000837 -0.002656 0.018064
0.76286 11.61219 2.07603 -0.016774 0.004867 0.042804
0.72767 5.79293 3.40420 -0.000143 -0.001312 -0.016362
2.50504 16.61465 5.63630 -0.229682 -0.299974 -0.506378
6.50612 7.79567 6.12538 0.000589 0.011154 -0.024878
6.50756 9.72148 10.17015 0.004540 0.012692 0.037215
0.75756 7.81075 7.51458 0.007198 0.035013 0.023736
0.76369 9.79254 8.81631 0.002742 0.037871 -0.069413
6.50926 13.61578 10.26986 -0.035706 0.071205 0.034343
0.77437 13.71255 8.93747 0.158925 0.457733 -0.184685
6.51697 11.75052 6.10090 0.005642 -0.023633 0.005900
6.47615 5.79232 10.21369 -0.003731 -0.002151 0.017835
0.75906 11.79524 7.50078 0.004639 -0.092827 -0.008056
0.72961 5.81530 8.83399 -0.000484 0.001910 -0.017250
2.67230 7.78362 0.68875 -0.002561 0.012545 -0.019176
2.67518 9.75375 4.80424 -0.015321 0.027182 0.064542
4.58766 7.78488 2.08503 0.001440 0.008651 0.020175
4.59511 9.71023 3.45395 -0.007409 0.040159 -0.044539
2.71625 13.64024 4.67855 -0.045185 -0.142234 -0.037754
4.64793 13.64285 3.35495 0.042896 -0.039012 -0.092918
2.69065 11.61234 0.73307 -0.000588 -0.028042 -0.015212
2.64396 5.80725 4.78748 -0.000847 0.005326 0.020933
4.60378 11.62956 2.10279 0.030415 -0.002110 -0.005519
4.56045 5.79919 3.40475 -0.003337 -0.009765 -0.009644
2.67084 7.79219 6.12320 0.003805 0.031897 -0.039054
2.68087 9.72576 10.17672 -0.008914 -0.005763 0.029459
4.58819 7.80296 7.50860 -0.002715 0.020149 0.025640
4.59308 9.77813 8.81136 -0.005774 0.006820 -0.046310
2.66505 13.59077 10.30226 0.152251 -0.017696 0.094047
4.56722 13.67104 8.93087 0.036517 -0.117415 0.056396
2.67885 11.74619 6.11298 -0.014111 -0.093329 0.002778
2.64491 5.79204 10.21518 -0.000243 -0.001650 0.016973
4.60103 11.76562 7.48931 -0.017251 -0.021663 0.025063
4.55998 5.81071 8.83283 -0.001289 0.002802 -0.022869
4.65463 16.70106 7.98952 0.156317 -0.149873 0.285395
2.72123 15.02258 5.63149 -0.169218 0.202367 0.101157
0.85609 14.94376 2.29544 -0.018932 -0.010410 0.041429
2.56039 4.50465 5.86212 0.013191 0.017897 -0.008518
0.64230 4.48108 2.34100 0.013043 0.010544 0.008552
2.78508 14.91942 0.50147 -0.028467 -0.015988 -0.016976
1.05661 15.23061 8.23427 -0.337254 -0.393029 0.064228
2.55906 4.48333 0.44460 0.013638 0.010176 -0.005833
0.64490 4.52707 7.74279 0.014990 0.008146 0.010107
6.53630 15.03919 5.73468 0.075215 0.071767 -0.044123
4.70298 14.96030 2.30016 -0.022428 -0.009460 0.031092
6.39058 4.51148 5.86596 0.013916 0.010008 -0.008847
4.47637 4.48798 2.34063 0.012237 0.009453 0.008180
6.60313 14.94116 0.47901 -0.038940 0.016139 -0.007645
4.52694 15.09579 8.04426 -0.031237 0.306701 -0.189592
6.39148 4.48428 0.44363 0.011325 0.007436 -0.006581
4.47524 4.51944 7.74520 0.014617 0.009200 0.010002
0.09409 15.02586 1.63494 0.005065 -0.014083 0.020983
7.15145 4.43208 6.51882 -0.006638 0.007663 -0.004452
1.40141 4.39621 1.68849 -0.006493 0.007693 0.004015
2.01518 15.02976 1.14442 0.004292 0.018889 0.018860
0.30460 15.74927 7.87890 0.100815 -0.180582 0.172713
7.15012 4.39911 1.09680 -0.006214 0.007543 -0.004270
1.40723 4.44092 7.09240 -0.006275 0.007219 0.004509
7.22839 15.72676 5.64496 -0.170468 -0.119577 -0.072659
3.93433 15.03367 1.64371 0.008216 -0.014900 0.026303
3.32040 4.42315 6.51537 -0.005506 0.012282 -0.004877
5.23485 4.40208 1.68749 -0.006113 0.009340 0.005051
5.84142 15.03870 1.13774 0.012675 -0.010599 -0.013813
3.31809 4.39961 1.09734 -0.006050 0.007694 -0.002610
5.23702 4.43694 7.09357 -0.006245 0.007211 0.005111
3.29834 19.04896 7.11716 -0.365851 1.628683 0.606016
3.69500 17.40667 6.65257 -0.376848 -0.538072 0.867484
6.17172 17.17080 7.79447 -0.214904 -0.040291 -0.102390
2.62419 17.18451 4.15346 0.016481 0.089777 0.260604
4.19602 17.27480 9.40772 -0.099562 0.116360 -0.437285
0.99780 16.96865 6.09989 0.351308 0.029626 -0.070819
3.20716 20.00953 7.35340 0.078759 -1.410461 -0.305812
4.49817 18.17111 5.76015 0.959131 0.314367 -0.546558
-----------------------------------------------------------------------------------
total drift: 0.031672 -0.010674 -0.000390
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.5454903704 eV
energy without entropy= -445.5486728255 energy(sigma->0) = -445.54655119
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.927 0.057 1.707
2 0.722 0.930 0.061 1.713
3 0.723 0.927 0.057 1.707
4 0.722 0.934 0.062 1.718
5 0.705 0.922 0.154 1.781
6 0.707 0.930 0.149 1.786
7 0.724 0.939 0.059 1.723
8 0.706 0.915 0.147 1.768
9 0.723 0.942 0.060 1.726
10 0.706 0.916 0.147 1.770
11 0.629 0.948 0.478 2.055
12 0.724 0.929 0.058 1.710
13 0.722 0.934 0.062 1.718
14 0.724 0.925 0.057 1.707
15 0.722 0.921 0.060 1.703
16 0.709 0.924 0.148 1.781
17 0.706 0.916 0.148 1.770
18 0.723 0.926 0.057 1.706
19 0.706 0.917 0.148 1.771
20 0.724 0.919 0.056 1.698
21 0.706 0.915 0.147 1.768
22 0.723 0.927 0.057 1.707
23 0.722 0.926 0.061 1.709
24 0.723 0.927 0.057 1.708
25 0.722 0.935 0.063 1.719
26 0.708 0.917 0.153 1.778
27 0.708 0.928 0.150 1.787
28 0.723 0.947 0.061 1.731
29 0.706 0.915 0.147 1.768
30 0.723 0.941 0.059 1.724
31 0.706 0.916 0.147 1.770
32 0.724 0.928 0.057 1.709
33 0.722 0.933 0.062 1.717
34 0.724 0.927 0.057 1.708
35 0.722 0.925 0.061 1.707
36 0.708 0.935 0.151 1.794
37 0.706 0.909 0.152 1.767
38 0.722 0.925 0.057 1.704
39 0.706 0.917 0.148 1.771
40 0.722 0.923 0.056 1.701
41 0.706 0.915 0.147 1.768
42 0.623 0.937 0.472 2.032
43 1.238 2.971 0.006 4.215
44 1.247 2.932 0.009 4.188
45 1.247 2.931 0.009 4.187
46 1.247 2.931 0.009 4.187
47 1.247 2.934 0.009 4.190
48 1.248 2.921 0.010 4.179
49 1.247 2.931 0.009 4.187
50 1.247 2.932 0.009 4.187
51 1.245 2.934 0.010 4.189
52 1.247 2.932 0.009 4.188
53 1.247 2.931 0.009 4.187
54 1.247 2.931 0.009 4.187
55 1.247 2.932 0.009 4.188
56 1.235 2.971 0.005 4.211
57 1.247 2.931 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 0.149 0.006 0.000 0.155
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.149 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 0.131 0.006 0.000 0.137
74 0.981 2.079 0.022 3.082
75 1.474 3.749 0.006 5.229
76 1.475 3.746 0.006 5.227
77 1.476 3.743 0.006 5.225
78 1.474 3.750 0.005 5.229
79 1.473 3.729 0.007 5.208
80 1.494 3.646 0.012 5.151
--------------------------------------------------
tot 61.77 110.41 4.96 177.14
total amount of memory used by VASP MPI-rank0 810221. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9206. 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): 707.659
User time (sec): 706.071
System time (sec): 1.588
Elapsed time (sec): 708.107
Maximum memory used (kb): 1584592.
Average memory used (kb): N/A
Minor page faults: 166459
Major page faults: 0
Voluntary context switches: 8565