iterations/neb0_image05_iter31_OUTCAR.out output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.19 15:09:41
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 2.37
3 0.099 0.307 0.192- 4 2.36 1 2.37 22 2.37 10 2.38
4 0.099 0.383 0.318- 9 2.35 2 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 5 2.35 26 2.35 9 2.36
7 0.848 0.459 0.066- 13 2.34 30 2.35 9 2.36 16 2.37
8 0.845 0.229 0.442- 53 1.69 10 2.36 31 2.36 12 2.39
9 0.099 0.458 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 0.325 0.656 0.520- 76 1.57 43 1.59 78 1.61 74 1.76
12 0.849 0.308 0.565- 2 2.36 34 2.37 14 2.37 8 2.39
13 0.849 0.384 0.939- 7 2.34 35 2.35 15 2.35 1 2.36
14 0.099 0.308 0.694- 12 2.37 32 2.37 15 2.37 21 2.39
15 0.100 0.387 0.813- 13 2.35 33 2.35 14 2.37 20 2.39
16 0.849 0.537 0.948- 55 1.69 17 2.34 37 2.36 7 2.37
17 0.100 0.542 0.824- 48 1.68 36 2.34 16 2.34 20 2.41
18 0.850 0.464 0.562- 20 2.37 40 2.37 2 2.37 5 2.38
19 0.845 0.229 0.942- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.099 0.465 0.692- 18 2.37 38 2.37 15 2.39 17 2.41
21 0.095 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.349 0.307 0.063- 33 2.36 24 2.37 3 2.37 39 2.38
23 0.349 0.385 0.443- 25 2.35 4 2.35 32 2.36 38 2.38
24 0.599 0.307 0.193- 25 2.36 1 2.37 22 2.37 31 2.38
25 0.600 0.383 0.319- 30 2.34 2 2.35 23 2.35 24 2.36
26 0.354 0.539 0.432- 43 1.67 27 2.35 6 2.35 38 2.38
27 0.607 0.539 0.310- 52 1.69 26 2.35 5 2.35 30 2.37
28 0.351 0.459 0.068- 33 2.34 36 2.35 9 2.35 30 2.35
29 0.345 0.229 0.442- 45 1.69 10 2.36 31 2.36 32 2.39
30 0.601 0.459 0.195- 25 2.34 7 2.35 28 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 0.348 0.308 0.565- 23 2.36 34 2.37 14 2.37 29 2.39
33 0.350 0.384 0.939- 28 2.34 35 2.35 15 2.35 22 2.36
34 0.599 0.308 0.693- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.599 0.386 0.813- 13 2.35 33 2.35 34 2.36 40 2.38
36 0.348 0.537 0.950- 47 1.69 17 2.34 37 2.35 28 2.35
37 0.596 0.540 0.824- 56 1.69 36 2.35 16 2.36 40 2.39
38 0.350 0.464 0.564- 40 2.37 20 2.37 23 2.38 26 2.38
39 0.345 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.601 0.465 0.691- 38 2.37 18 2.37 35 2.38 37 2.39
41 0.595 0.229 0.815- 58 1.69 19 2.36 39 2.36 34 2.39
42 0.608 0.659 0.739- 75 1.59 77 1.59 56 1.59 74 1.81
43 0.356 0.594 0.519- 11 1.59 26 1.67
44 0.112 0.590 0.211- 59 1.01 6 1.69
45 0.334 0.178 0.541- 68 1.00 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.363 0.589 0.046- 62 1.01 36 1.69
48 0.135 0.601 0.761- 63 0.96 17 1.68
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.084 0.179 0.714- 65 1.00 21 1.69
51 0.854 0.594 0.529- 66 0.97 5 1.68
52 0.614 0.591 0.212- 67 1.01 27 1.69
53 0.834 0.178 0.541- 60 1.00 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 0.597 0.743- 42 1.59 37 1.69
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.584 0.178 0.715- 72 1.00 41 1.69
59 0.012 0.593 0.151- 44 1.01
60 0.933 0.175 0.601- 53 1.00
61 0.183 0.174 0.156- 46 1.00
62 0.263 0.593 0.106- 47 1.01
63 0.043 0.622 0.726- 48 0.96
64 0.933 0.174 0.101- 57 1.00
65 0.184 0.175 0.654- 50 1.00
66 0.944 0.621 0.522- 51 0.97
67 0.514 0.594 0.151- 52 1.01
68 0.433 0.175 0.601- 45 1.00
69 0.683 0.174 0.156- 54 1.00
70 0.763 0.594 0.105- 55 1.01
71 0.433 0.174 0.101- 49 1.00
72 0.683 0.175 0.655- 58 1.00
73 0.433 0.752 0.655- 79 0.94
74 0.481 0.688 0.615- 80 1.45 11 1.76 42 1.81
75 0.804 0.678 0.720- 42 1.59
76 0.342 0.678 0.385- 11 1.57
77 0.549 0.681 0.870- 42 1.59
78 0.129 0.669 0.563- 11 1.61
79 0.421 0.788 0.676- 73 0.94
80 0.582 0.719 0.528- 74 1.45
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)
0.848588900 0.307317840 0.063336830
0.849130660 0.385156420 0.444026980
0.098559800 0.307126720 0.192441290
0.098621860 0.383313980 0.318148200
0.855917920 0.540934100 0.435971990
0.103184890 0.537412400 0.307731770
0.848363500 0.458597670 0.066142240
0.845127440 0.229497780 0.441969630
0.099465400 0.458474480 0.191622690
0.094951510 0.228733790 0.314107320
0.325053390 0.656193280 0.520297090
0.849015000 0.307793180 0.565070060
0.849219750 0.383888970 0.938645430
0.098806760 0.308382090 0.693602360
0.099651860 0.386571740 0.813358130
0.849251380 0.537393050 0.948035880
0.099978180 0.541742180 0.824410690
0.850404980 0.464013860 0.562437760
0.845138380 0.228708920 0.942457080
0.099116410 0.465492560 0.691953370
0.095218400 0.229639630 0.815100620
0.348701930 0.307307850 0.063391060
0.349249080 0.384994080 0.443375290
0.598679300 0.307400640 0.192516820
0.599695930 0.383402140 0.318572810
0.354350570 0.539276570 0.432498870
0.606504370 0.538816760 0.309795130
0.351342060 0.458567970 0.067587770
0.345019970 0.229278290 0.441783490
0.600746400 0.459236620 0.194507860
0.595123740 0.228986410 0.314135760
0.348479330 0.307591600 0.564935010
0.349881100 0.384036320 0.939230100
0.598735890 0.308062340 0.692990920
0.599446610 0.386074780 0.812802650
0.347826190 0.536653400 0.950381830
0.596378620 0.539785850 0.824172090
0.349847560 0.463692890 0.563674670
0.345134440 0.228703130 0.942608680
0.600599830 0.464574460 0.691388130
0.595066210 0.229437180 0.815027290
0.607784340 0.659299010 0.739154360
0.355792990 0.593978700 0.518835260
0.111844830 0.589970570 0.211472660
0.334108840 0.177862790 0.540986750
0.083805110 0.176955280 0.215927570
0.363408160 0.589085330 0.046412810
0.135467840 0.601389270 0.760534960
0.333935460 0.177042510 0.041105290
0.084142160 0.178787350 0.714364230
0.854082180 0.594067380 0.529281090
0.613755990 0.590615790 0.211921520
0.833931930 0.178153110 0.541348750
0.584144710 0.177225640 0.215889830
0.861906640 0.589814750 0.044243230
0.591359740 0.596595670 0.742576650
0.834052490 0.177080870 0.041022910
0.583980940 0.178473760 0.714593250
0.012343920 0.593399100 0.150781210
0.933185130 0.174971430 0.601483750
0.182845290 0.173556380 0.155835750
0.262826820 0.593466720 0.105605340
0.043033430 0.622376210 0.725848640
0.933028030 0.173673850 0.101182750
0.183596120 0.175332150 0.654481830
0.943791470 0.620906940 0.522042050
0.513562570 0.593742200 0.151433940
0.433233210 0.174605560 0.601172170
0.683093030 0.173783430 0.155729770
0.762592400 0.593784200 0.104784170
0.432967640 0.173691680 0.101217460
0.683364580 0.175172250 0.654580540
0.432521480 0.752392570 0.655411840
0.481400530 0.687505570 0.614732680
0.804071490 0.677643310 0.719865420
0.342407490 0.677779990 0.384564590
0.548900600 0.681410950 0.870038350
0.129346950 0.669421820 0.563383960
0.420840170 0.788286120 0.676133050
0.582010420 0.718870200 0.528027260
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)
0.84858890 0.30731784 0.06333683
0.84913066 0.38515642 0.44402698
0.09855980 0.30712672 0.19244129
0.09862186 0.38331398 0.31814820
0.85591792 0.54093410 0.43597199
0.10318489 0.53741240 0.30773177
0.84836350 0.45859767 0.06614224
0.84512744 0.22949778 0.44196963
0.09946540 0.45847448 0.19162269
0.09495151 0.22873379 0.31410732
0.32505339 0.65619328 0.52029709
0.84901500 0.30779318 0.56507006
0.84921975 0.38388897 0.93864543
0.09880676 0.30838209 0.69360236
0.09965186 0.38657174 0.81335813
0.84925138 0.53739305 0.94803588
0.09997818 0.54174218 0.82441069
0.85040498 0.46401386 0.56243776
0.84513838 0.22870892 0.94245708
0.09911641 0.46549256 0.69195337
0.09521840 0.22963963 0.81510062
0.34870193 0.30730785 0.06339106
0.34924908 0.38499408 0.44337529
0.59867930 0.30740064 0.19251682
0.59969593 0.38340214 0.31857281
0.35435057 0.53927657 0.43249887
0.60650437 0.53881676 0.30979513
0.35134206 0.45856797 0.06758777
0.34501997 0.22927829 0.44178349
0.60074640 0.45923662 0.19450786
0.59512374 0.22898641 0.31413576
0.34847933 0.30759160 0.56493501
0.34988110 0.38403632 0.93923010
0.59873589 0.30806234 0.69299092
0.59944661 0.38607478 0.81280265
0.34782619 0.53665340 0.95038183
0.59637862 0.53978585 0.82417209
0.34984756 0.46369289 0.56367467
0.34513444 0.22870313 0.94260868
0.60059983 0.46457446 0.69138813
0.59506621 0.22943718 0.81502729
0.60778434 0.65929901 0.73915436
0.35579299 0.59397870 0.51883526
0.11184483 0.58997057 0.21147266
0.33410884 0.17786279 0.54098675
0.08380511 0.17695528 0.21592757
0.36340816 0.58908533 0.04641281
0.13546784 0.60138927 0.76053496
0.33393546 0.17704251 0.04110529
0.08414216 0.17878735 0.71436423
0.85408218 0.59406738 0.52928109
0.61375599 0.59061579 0.21192152
0.83393193 0.17815311 0.54134875
0.58414471 0.17722564 0.21588983
0.86190664 0.58981475 0.04424323
0.59135974 0.59659567 0.74257665
0.83405249 0.17708087 0.04102291
0.58398094 0.17847376 0.71459325
0.01234392 0.59339910 0.15078121
0.93318513 0.17497143 0.60148375
0.18284529 0.17355638 0.15583575
0.26282682 0.59346672 0.10560534
0.04303343 0.62237621 0.72584864
0.93302803 0.17367385 0.10118275
0.18359612 0.17533215 0.65448183
0.94379147 0.62090694 0.52204205
0.51356257 0.59374220 0.15143394
0.43323321 0.17460556 0.60117217
0.68309303 0.17378343 0.15572977
0.76259240 0.59378420 0.10478417
0.43296764 0.17369168 0.10121746
0.68336458 0.17517225 0.65458054
0.43252148 0.75239257 0.65541184
0.48140053 0.68750557 0.61473268
0.80407149 0.67764331 0.71986542
0.34240749 0.67777999 0.38456459
0.54890060 0.68141095 0.87003835
0.12934695 0.66942182 0.56338396
0.42084017 0.78828612 0.67613305
0.58201042 0.71887020 0.52802726
position of ions in cartesian coordinates (Angst):
6.50282160 7.78319308 0.68639769
6.50697316 9.75454852 4.81203583
0.75527360 7.77835274 2.08553629
0.75574918 9.70788652 3.44785476
6.55898461 13.69980520 4.72474181
0.79071613 13.61061392 3.33496920
6.50109434 11.61453631 0.71680065
6.47629609 5.81230668 4.78973979
0.76221331 11.61141638 2.07666491
0.72762292 5.79295771 3.40406269
2.49091663 16.61888225 5.63859484
6.50608685 7.79523164 6.12381116
6.50765587 9.72244883 10.17234457
0.75716608 7.81014649 7.51674911
0.76364217 9.79039320 8.81457353
6.50789825 13.61012386 10.27411132
0.76614279 13.72027080 8.93435299
6.51673840 11.75170782 6.09528424
6.47637992 5.79232785 10.21365241
0.75953896 11.78915767 7.49887858
0.72966812 5.81589920 8.83345735
2.67213776 7.78294007 0.68698540
2.67633062 9.75043707 4.80497330
4.58773934 7.78529009 2.08635483
4.59552988 9.71011928 3.45245637
2.71542385 13.65782627 4.68710270
4.64770364 13.64618103 3.35733037
2.69236934 11.61378412 0.73246624
2.64392253 5.80674783 4.78772254
4.60357974 11.63071849 2.10793225
4.56049273 5.79935562 3.40437091
2.67043195 7.79012638 6.12234759
2.68117386 9.72618065 10.17868079
4.58817300 7.80204844 7.51012278
4.59361932 9.77780709 8.80855365
2.66542688 13.59139134 10.29953499
4.57010900 13.67072439 8.93176722
2.68091684 11.74357887 6.10868895
2.64479973 5.79218121 10.21529534
4.60245656 11.76590569 7.49275293
4.56005187 5.81077191 8.83266265
4.65751218 16.69753859 8.01040798
2.72647726 15.04322335 5.62275261
0.85707812 14.94171265 2.29178420
2.56030945 4.50458859 5.86281407
0.64220694 4.48160481 2.34006322
2.78483307 14.91929288 0.50298769
1.03810360 15.23090493 8.24211510
2.55898082 4.48381402 0.44546872
0.64478979 4.52800418 7.74175090
6.54491715 15.04546928 5.73595679
4.70327353 14.95805362 2.29664861
6.39050377 4.51194129 5.86673715
4.47635933 4.48845200 2.33965422
6.60487677 14.93776632 0.47947539
4.53164882 15.10950126 8.04749623
6.39142764 4.48478553 0.44457594
4.47510434 4.52006214 7.74423284
0.09459269 15.02854429 1.63405518
7.15109097 4.43136143 6.51843578
1.40116174 4.39552359 1.68883254
2.01406820 15.03025684 1.14447253
0.32976948 15.76242437 7.86621043
7.14988710 4.39849866 1.09654377
1.40691543 4.44049710 7.09278976
7.23236841 15.72521334 5.65750543
3.93548133 15.03723371 1.64112898
3.31990941 4.42209533 6.51505911
5.23461020 4.40127390 1.68768401
5.84382182 15.03829741 1.13557329
3.31787432 4.39895023 1.09691993
5.23669111 4.43644744 7.09385950
3.31445535 19.05524471 7.10286852
3.68902040 17.41190357 6.66201788
6.16168024 17.16213000 7.80136872
2.62390284 17.16559158 4.16762645
4.20628019 17.25755000 9.42883181
0.99119861 16.95391090 6.10553845
3.22494031 19.96429193 7.32742966
4.46000405 18.20625046 5.72236870
--------------------------------------------------------------------------------------------------------
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 810233. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9218. 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 2363
Maximum index for augmentation-charges 4211 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) : 0.2103017E+04 (-0.1160560E+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 = 23161.54023605
-Hartree energ DENC = -37335.09176432
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.48898042
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01173725
eigenvalues EBANDS = -533.99585696
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2103.01721083 eV
energy without entropy = 2103.02894807 energy(sigma->0) = 2103.02112324
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2152
total energy-change (2. order) :-0.2242889E+04 (-0.2152800E+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 = 23161.54023605
-Hartree energ DENC = -37335.09176432
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.48898042
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00346893
eigenvalues EBANDS = -2776.90036873
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.87209476 eV
energy without entropy = -139.87556369 energy(sigma->0) = -139.87325107
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.3224704E+03 (-0.3192517E+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 = 23161.54023605
-Hartree energ DENC = -37335.09176432
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.48898042
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00322897
eigenvalues EBANDS = -3099.37054020
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -462.34250619 eV
energy without entropy = -462.34573516 energy(sigma->0) = -462.34358252
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.1251717E+02 (-0.1245679E+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 = 23161.54023605
-Hartree energ DENC = -37335.09176432
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.48898042
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00347412
eigenvalues EBANDS = -3111.88795266
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -474.85967351 eV
energy without entropy = -474.86314763 energy(sigma->0) = -474.86083155
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) :-0.4446619E+00 (-0.4442183E+00)
number of electron 325.9999986 magnetization
augmentation part 11.8551987 magnetization
Broyden mixing:
rms(total) = 0.42214E+01 rms(broyden)= 0.42174E+01
rms(prec ) = 0.43759E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23161.54023605
-Hartree energ DENC = -37335.09176432
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.48898042
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00348387
eigenvalues EBANDS = -3112.33262432
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.30433541 eV
energy without entropy = -475.30781929 energy(sigma->0) = -475.30549670
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) : 0.2943630E+02 (-0.1258822E+02)
number of electron 325.9999994 magnetization
augmentation part 9.5228674 magnetization
Broyden mixing:
rms(total) = 0.24871E+01 rms(broyden)= 0.24862E+01
rms(prec ) = 0.25137E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0710
1.0710
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23161.54023605
-Hartree energ DENC = -37729.50042553
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.37966099
PAW double counting = 19903.33421564 -19233.90663896
entropy T*S EENTRO = 0.00381880
eigenvalues EBANDS = -2707.60077458
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.86803338 eV
energy without entropy = -445.87185218 energy(sigma->0) = -445.86930631
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1744
total energy-change (2. order) :-0.1572502E+00 (-0.1596863E+01)
number of electron 325.9999996 magnetization
augmentation part 8.9544840 magnetization
Broyden mixing:
rms(total) = 0.10498E+01 rms(broyden)= 0.10496E+01
rms(prec ) = 0.10748E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1948
1.1948 1.1948
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23161.54023605
-Hartree energ DENC = -37798.93913655
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.28239362
PAW double counting = 28282.81658132 -27613.47625934
entropy T*S EENTRO = 0.00327871
eigenvalues EBANDS = -2644.13425160
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.02528359 eV
energy without entropy = -446.02856230 energy(sigma->0) = -446.02637650
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2096
total energy-change (2. order) : 0.5015131E+00 (-0.1822997E+00)
number of electron 325.9999995 magnetization
augmentation part 9.1804947 magnetization
Broyden mixing:
rms(total) = 0.45100E+00 rms(broyden)= 0.45096E+00
rms(prec ) = 0.46446E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4758
1.0396 1.0396 2.3483
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23161.54023605
-Hartree energ DENC = -37813.74050657
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.16099574
PAW double counting = 31586.04230524 -30916.44498442
entropy T*S EENTRO = 0.00315569
eigenvalues EBANDS = -2630.96684645
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.52377050 eV
energy without entropy = -445.52692619 energy(sigma->0) = -445.52482239
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) : 0.5151651E-01 (-0.5209944E-01)
number of electron 325.9999995 magnetization
augmentation part 9.2369250 magnetization
Broyden mixing:
rms(total) = 0.84691E-01 rms(broyden)= 0.84663E-01
rms(prec ) = 0.89900E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4382
2.5041 1.0954 1.0954 1.0579
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23161.54023605
-Hartree energ DENC = -37862.29023164
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.35363506
PAW double counting = 34666.17700814 -33996.81509460
entropy T*S EENTRO = 0.00317547
eigenvalues EBANDS = -2586.32285667
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.47225398 eV
energy without entropy = -445.47542946 energy(sigma->0) = -445.47331247
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.8681692E-02 (-0.1307765E-01)
number of electron 325.9999996 magnetization
augmentation part 9.1945534 magnetization
Broyden mixing:
rms(total) = 0.51203E-01 rms(broyden)= 0.51162E-01
rms(prec ) = 0.54694E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4552
2.3876 1.7201 1.0044 1.0821 1.0821
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23161.54023605
-Hartree energ DENC = -37873.55339918
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.09924157
PAW double counting = 35032.58226835 -34363.17605904
entropy T*S EENTRO = 0.00316811
eigenvalues EBANDS = -2575.85826574
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.48093567 eV
energy without entropy = -445.48410378 energy(sigma->0) = -445.48199171
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) :-0.4017750E-02 (-0.2183270E-02)
number of electron 325.9999995 magnetization
augmentation part 9.2087901 magnetization
Broyden mixing:
rms(total) = 0.19027E-01 rms(broyden)= 0.19010E-01
rms(prec ) = 0.22487E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4481
2.5527 1.9289 1.0835 1.0254 1.0490 1.0490
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23161.54023605
-Hartree energ DENC = -37872.72961638
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.95596121
PAW double counting = 34872.17520093 -34202.65111648
entropy T*S EENTRO = 0.00315608
eigenvalues EBANDS = -2576.66064902
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.48495342 eV
energy without entropy = -445.48810950 energy(sigma->0) = -445.48600545
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.2456245E-02 (-0.5980111E-03)
number of electron 325.9999995 magnetization
augmentation part 9.2111464 magnetization
Broyden mixing:
rms(total) = 0.11465E-01 rms(broyden)= 0.11461E-01
rms(prec ) = 0.14427E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5167
2.8253 2.4797 0.9555 1.1194 1.1194 1.0589 1.0589
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23161.54023605
-Hartree energ DENC = -37876.02471932
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.14078544
PAW double counting = 34882.28674679 -34212.76502466
entropy T*S EENTRO = 0.00315514
eigenvalues EBANDS = -2573.55046332
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.48740967 eV
energy without entropy = -445.49056481 energy(sigma->0) = -445.48846138
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) :-0.2629908E-02 (-0.3651358E-03)
number of electron 325.9999995 magnetization
augmentation part 9.2047962 magnetization
Broyden mixing:
rms(total) = 0.71663E-02 rms(broyden)= 0.71591E-02
rms(prec ) = 0.91321E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4144
2.6890 2.2909 1.0519 1.0519 1.1078 1.1078 1.0081 1.0081
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23161.54023605
-Hartree energ DENC = -37878.41391781
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.24047822
PAW double counting = 34857.00869592 -34187.47850526
entropy T*S EENTRO = 0.00315121
eigenvalues EBANDS = -2571.27205211
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.49003958 eV
energy without entropy = -445.49319079 energy(sigma->0) = -445.49108998
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.7025053E-03 (-0.6460105E-04)
number of electron 325.9999995 magnetization
augmentation part 9.2079324 magnetization
Broyden mixing:
rms(total) = 0.50091E-02 rms(broyden)= 0.50070E-02
rms(prec ) = 0.71904E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3909
2.7809 2.2350 1.5220 1.1102 1.1102 1.0111 1.0111 0.9735 0.7637
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23161.54023605
-Hartree energ DENC = -37878.26138238
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.22942727
PAW double counting = 34853.17628039 -34183.64849219
entropy T*S EENTRO = 0.00315155
eigenvalues EBANDS = -2571.41183698
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.49074208 eV
energy without entropy = -445.49389363 energy(sigma->0) = -445.49179260
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.1728249E-02 (-0.4257369E-04)
number of electron 325.9999995 magnetization
augmentation part 9.2077759 magnetization
Broyden mixing:
rms(total) = 0.29874E-02 rms(broyden)= 0.29850E-02
rms(prec ) = 0.48167E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4842
3.2670 2.3149 2.3149 1.0120 1.0120 1.0769 1.0769 1.1181 0.8244 0.8244
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23161.54023605
-Hartree energ DENC = -37878.95626817
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.25658035
PAW double counting = 34845.18484632 -34175.66725016
entropy T*S EENTRO = 0.00315146
eigenvalues EBANDS = -2570.73564038
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.49247033 eV
energy without entropy = -445.49562179 energy(sigma->0) = -445.49352082
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.2397694E-02 (-0.3636303E-04)
number of electron 325.9999995 magnetization
augmentation part 9.2084653 magnetization
Broyden mixing:
rms(total) = 0.29835E-02 rms(broyden)= 0.29821E-02
rms(prec ) = 0.36669E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5352
3.8717 2.5872 2.3202 0.9855 0.9855 1.0482 1.0482 1.1023 1.1023 0.9181
0.9181
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23161.54023605
-Hartree energ DENC = -37879.46887170
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.26556253
PAW double counting = 34834.03313161 -34164.51708631
entropy T*S EENTRO = 0.00315054
eigenvalues EBANDS = -2570.23286495
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.49486802 eV
energy without entropy = -445.49801856 energy(sigma->0) = -445.49591820
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.1119819E-02 (-0.2793261E-04)
number of electron 325.9999995 magnetization
augmentation part 9.2098636 magnetization
Broyden mixing:
rms(total) = 0.20645E-02 rms(broyden)= 0.20628E-02
rms(prec ) = 0.24372E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5031
4.0515 2.5846 2.3836 1.0752 1.0752 1.0977 1.0977 1.0438 1.0438 0.9994
0.7924 0.7924
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23161.54023605
-Hartree energ DENC = -37879.51147531
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.26361214
PAW double counting = 34836.22899118 -34166.71085992
entropy T*S EENTRO = 0.00315039
eigenvalues EBANDS = -2570.19151657
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.49598784 eV
energy without entropy = -445.49913823 energy(sigma->0) = -445.49703797
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) :-0.4339267E-03 (-0.1122663E-04)
number of electron 325.9999995 magnetization
augmentation part 9.2097773 magnetization
Broyden mixing:
rms(total) = 0.17534E-02 rms(broyden)= 0.17517E-02
rms(prec ) = 0.20075E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5683
4.6730 2.6781 2.2954 1.5277 1.0281 1.0281 1.0219 1.0219 1.1604 1.0727
1.0727 0.9037 0.9037
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23161.54023605
-Hartree energ DENC = -37879.46382207
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.26414694
PAW double counting = 34843.96741559 -34174.44854490
entropy T*S EENTRO = 0.00315037
eigenvalues EBANDS = -2570.24087796
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.49642177 eV
energy without entropy = -445.49957214 energy(sigma->0) = -445.49747189
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) :-0.3433297E-03 (-0.3871203E-05)
number of electron 325.9999995 magnetization
augmentation part 9.2093935 magnetization
Broyden mixing:
rms(total) = 0.12350E-02 rms(broyden)= 0.12346E-02
rms(prec ) = 0.13930E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6851
6.0637 3.0064 2.3984 2.3096 1.0504 1.0504 1.0016 1.0016 0.9406 0.9406
0.9477 0.9477 0.9665 0.9665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23161.54023605
-Hartree energ DENC = -37879.40838977
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.26410107
PAW double counting = 34848.94664230 -34179.42798080
entropy T*S EENTRO = 0.00315051
eigenvalues EBANDS = -2570.29639867
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.49676510 eV
energy without entropy = -445.49991561 energy(sigma->0) = -445.49781527
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1536
total energy-change (2. order) :-0.1750448E-03 (-0.3258367E-05)
number of electron 325.9999995 magnetization
augmentation part 9.2092185 magnetization
Broyden mixing:
rms(total) = 0.74119E-03 rms(broyden)= 0.74073E-03
rms(prec ) = 0.82283E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6779
6.4567 3.0754 2.4742 2.2470 1.0582 1.0582 0.9821 0.9821 1.0259 1.0259
1.0814 1.0814 0.9336 0.9336 0.7527
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23161.54023605
-Hartree energ DENC = -37879.28664117
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.26177478
PAW double counting = 34851.73844574 -34182.21974101
entropy T*S EENTRO = 0.00315069
eigenvalues EBANDS = -2570.41603942
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.49694014 eV
energy without entropy = -445.50009084 energy(sigma->0) = -445.49799037
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1176
total energy-change (2. order) :-0.4616833E-04 (-0.1249150E-05)
number of electron 325.9999995 magnetization
augmentation part 9.2091210 magnetization
Broyden mixing:
rms(total) = 0.44550E-03 rms(broyden)= 0.44515E-03
rms(prec ) = 0.51128E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6673
6.7242 3.0905 2.3643 2.3643 1.1015 1.1015 1.2400 1.2400 1.0360 1.0360
0.9460 0.9460 0.9314 0.9314 0.8115 0.8115
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23161.54023605
-Hartree energ DENC = -37879.21364498
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.26047922
PAW double counting = 34850.42708386 -34180.90816586
entropy T*S EENTRO = 0.00315072
eigenvalues EBANDS = -2570.48799952
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.49698631 eV
energy without entropy = -445.50013703 energy(sigma->0) = -445.49803655
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1000
total energy-change (2. order) :-0.3305165E-04 (-0.4456543E-06)
number of electron 325.9999995 magnetization
augmentation part 9.2091953 magnetization
Broyden mixing:
rms(total) = 0.32180E-03 rms(broyden)= 0.32169E-03
rms(prec ) = 0.38055E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7011
7.2047 3.1271 2.4561 2.4561 1.7265 1.0251 1.0251 1.0033 1.0033 1.0735
1.0735 1.0744 1.0744 0.9437 0.9437 0.8740 0.8343
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23161.54023605
-Hartree energ DENC = -37879.15008511
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.25932410
PAW double counting = 34848.55462814 -34179.03518573
entropy T*S EENTRO = 0.00315069
eigenvalues EBANDS = -2570.55096171
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.49701936 eV
energy without entropy = -445.50017006 energy(sigma->0) = -445.49806960
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1144
total energy-change (2. order) :-0.3732175E-04 (-0.2718998E-06)
number of electron 325.9999995 magnetization
augmentation part 9.2091918 magnetization
Broyden mixing:
rms(total) = 0.27661E-03 rms(broyden)= 0.27654E-03
rms(prec ) = 0.31068E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7425
7.4046 3.5364 2.6753 2.3192 2.3192 1.0962 1.0962 1.1786 1.1786 0.9617
0.9617 1.0064 1.0064 0.9976 0.9976 0.8911 0.8692 0.8692
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23161.54023605
-Hartree energ DENC = -37879.08369630
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.25967727
PAW double counting = 34847.49828708 -34177.97915715
entropy T*S EENTRO = 0.00315067
eigenvalues EBANDS = -2570.61742851
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.49705669 eV
energy without entropy = -445.50020736 energy(sigma->0) = -445.49810691
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1096
total energy-change (2. order) :-0.2099112E-04 (-0.2461038E-06)
number of electron 325.9999995 magnetization
augmentation part 9.2091349 magnetization
Broyden mixing:
rms(total) = 0.16003E-03 rms(broyden)= 0.15988E-03
rms(prec ) = 0.17815E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7024
7.4877 3.6905 2.7799 2.3236 2.3236 1.0848 1.0848 1.1846 1.1846 0.9191
0.9191 1.0175 1.0175 0.9773 0.9773 0.9086 0.9086 0.7778 0.7778
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23161.54023605
-Hartree energ DENC = -37879.03166229
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.25990089
PAW double counting = 34847.44870084 -34177.93009670
entropy T*S EENTRO = 0.00315064
eigenvalues EBANDS = -2570.66918130
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.49707768 eV
energy without entropy = -445.50022832 energy(sigma->0) = -445.49812789
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 984
total energy-change (2. order) :-0.7973671E-05 (-0.1950695E-06)
number of electron 325.9999995 magnetization
augmentation part 9.2091349 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23161.54023605
-Hartree energ DENC = -37879.00389115
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.25963507
PAW double counting = 34847.42556684 -34177.90677037
entropy T*S EENTRO = 0.00315063
eigenvalues EBANDS = -2570.69688692
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.49708565 eV
energy without entropy = -445.50023628 energy(sigma->0) = -445.49813586
--------------------------------------------------------------------------------------------------------
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 -89.2610 2 -89.3043 3 -89.2602 4 -89.2792 5 -89.6065
6 -89.5708 7 -89.1963 8 -89.6253 9 -89.1884 10 -89.6181
11 -91.4935 12 -89.2325 13 -89.2772 14 -89.2464 15 -89.3419
16 -89.5628 17 -89.5836 18 -89.2914 19 -89.6141 20 -89.3187
21 -89.6264 22 -89.2592 23 -89.3271 24 -89.2611 25 -89.2738
26 -89.7902 27 -89.5522 28 -89.1484 29 -89.6289 30 -89.1842
31 -89.6179 32 -89.2394 33 -89.2792 34 -89.2431 35 -89.3353
36 -89.4789 37 -89.8068 38 -89.3355 39 -89.6145 40 -89.3508
41 -89.6264 42 -91.4028 43 -76.9645 44 -76.4424 45 -76.4350
46 -76.4366 47 -76.3562 48 -76.3687 49 -76.4369 50 -76.4400
51 -76.4047 52 -76.4071 53 -76.4298 54 -76.4338 55 -76.4282
56 -76.8860 57 -76.4361 58 -76.4332 59 -39.6521 60 -39.7494
61 -39.7797 62 -39.5984 63 -40.5570 64 -39.7765 65 -39.7546
66 -40.5712 67 -39.5682 68 -39.7572 69 -39.7758 70 -39.6363
71 -39.7795 72 -39.7473 73 -39.8262 74 -71.1237 75 -81.6296
76 -81.4816 77 -81.2723 78 -82.0569 79 -79.2204 80 -81.9688
E-fermi : -0.0265 XC(G=0): -5.5294 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.4563 2.00000
2 -26.2664 2.00000
3 -25.9526 2.00000
4 -25.6167 2.00000
5 -25.3392 2.00000
6 -23.6937 2.00000
7 -21.2146 2.00000
8 -21.1725 2.00000
9 -21.1290 2.00000
10 -21.1199 2.00000
11 -20.9312 2.00000
12 -20.7169 2.00000
13 -20.6392 2.00000
14 -20.6381 2.00000
15 -20.6365 2.00000
16 -20.6347 2.00000
17 -20.6319 2.00000
18 -20.6305 2.00000
19 -20.6092 2.00000
20 -20.1972 2.00000
21 -20.1372 2.00000
22 -20.0582 2.00000
23 -16.4794 2.00000
24 -11.8352 2.00000
25 -11.2447 2.00000
26 -11.0692 2.00000
27 -10.7775 2.00000
28 -10.7438 2.00000
29 -10.6225 2.00000
30 -10.3644 2.00000
31 -10.3214 2.00000
32 -10.1877 2.00000
33 -10.0614 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
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 29230.04800-34612.07029 28543.49692 133.48079 -33.82596 -58.99754
Hartree 33659.06808-28365.83416 32585.67644 51.36337 6.88676 -1.31317
E(xc) -1328.99242 -1329.94644 -1327.76967 0.28362 -0.09986 -0.15938
Local -67149.63984 58718.49965-65359.53052 -177.38858 13.11808 45.79163
n-local 901.45066 904.51630 903.68261 2.27491 -3.21499 -0.50443
augment -24.38337 -20.20453 -22.92108 -1.08830 1.49122 2.40803
Kinetic 4569.39079 4542.78072 4510.79136 -9.27377 16.60568 10.67042
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 1.4985473 -17.7020946 -22.0172735 -0.3479610 0.9609313 -2.1044427
in kB 1.1415292 -13.4846979 -16.7718165 -0.2650618 0.7319963 -1.6030744
external PRESSURE = -9.7049951 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)
-----------------------------------------------------------------------------------
6.50282 7.78319 0.68640 0.002717 0.009030 0.015628
6.50697 9.75455 4.81204 0.016324 -0.002304 0.004320
0.75527 7.77835 2.08554 0.001084 0.020771 -0.008018
0.75575 9.70789 3.44785 0.009024 0.012018 -0.003971
6.55898 13.69981 4.72474 0.005439 0.105205 0.122793
0.79072 13.61061 3.33497 0.002828 0.029184 -0.041227
6.50109 11.61454 0.71680 0.041955 0.046046 -0.057520
6.47630 5.81231 4.78974 -0.001281 -0.012144 0.009706
0.76221 11.61142 2.07666 0.004452 0.009261 0.017425
0.72762 5.79296 3.40406 0.000589 -0.011017 -0.011915
2.49092 16.61888 5.63859 0.326427 -0.021162 0.091530
6.50609 7.79523 6.12381 0.000407 0.013138 0.011410
6.50766 9.72245 10.17234 -0.001793 -0.007531 -0.009799
0.75717 7.81015 7.51675 0.007318 0.026929 -0.020280
0.76364 9.79039 8.81457 0.004725 0.054673 -0.013112
6.50790 13.61012 10.27411 -0.019936 0.097256 0.004186
0.76614 13.72027 8.93435 0.171969 0.207995 -0.095838
6.51674 11.75171 6.09528 0.007526 -0.022715 0.081114
6.47638 5.79233 10.21365 -0.005287 -0.011179 0.016032
0.75954 11.78916 7.49888 -0.000233 -0.001714 -0.017478
0.72967 5.81590 8.83346 -0.001766 -0.015219 -0.005256
2.67214 7.78294 0.68699 0.001628 0.017069 0.019374
2.67633 9.75044 4.80497 -0.020430 0.039773 0.020115
4.58774 7.78529 2.08635 -0.000183 -0.001917 -0.015302
4.59553 9.71012 3.45246 -0.008373 0.027611 -0.011841
2.71542 13.65783 4.68710 -0.032355 -0.338558 -0.149732
4.64770 13.64618 3.35733 0.004155 -0.016386 -0.075286
2.69237 11.61378 0.73247 -0.016561 -0.030454 0.005458
2.64392 5.80675 4.78772 0.000145 -0.005252 0.009760
4.60358 11.63072 2.10793 0.009237 0.010983 -0.025090
4.56049 5.79936 3.40437 -0.002051 -0.015923 -0.004965
2.67043 7.79013 6.12235 0.007245 0.038579 0.000189
2.68117 9.72618 10.17868 -0.002697 -0.006197 -0.011663
4.58817 7.80205 7.51012 -0.000410 0.020452 -0.012053
4.59362 9.77781 8.80855 -0.006996 0.005816 0.015994
2.66543 13.59139 10.29953 0.093361 0.037254 0.090284
4.57011 13.67072 8.93177 -0.001472 0.041849 -0.025298
2.68092 11.74358 6.10869 -0.020750 -0.006145 0.046960
2.64480 5.79218 10.21530 0.001566 -0.013449 0.011828
4.60246 11.76591 7.49275 -0.025600 -0.014916 -0.061328
4.56005 5.81077 8.83266 -0.001272 -0.009470 -0.012251
4.65751 16.69754 8.01041 -0.143457 0.368404 -0.298713
2.72648 15.04322 5.62275 -0.156909 -0.319914 0.226694
0.85708 14.94171 2.29178 -0.002855 -0.009868 0.082830
2.56031 4.50459 5.86281 -0.009128 0.016993 -0.034027
0.64221 4.48160 2.34006 -0.008254 0.010863 0.036422
2.78483 14.91929 0.50299 -0.007971 -0.041180 -0.073147
1.03810 15.23090 8.24212 0.411689 -0.661644 0.294094
2.55898 4.48381 0.44547 -0.008261 0.012826 -0.035008
0.64479 4.52800 7.74175 -0.007901 0.008591 0.038280
6.54492 15.04547 5.73596 -0.266197 -0.371217 -0.067141
4.70327 14.95805 2.29665 0.017300 0.007358 0.055120
6.39050 4.51194 5.86674 -0.008815 0.011003 -0.035083
4.47636 4.48845 2.33965 -0.009294 0.011758 0.036101
6.60488 14.93777 0.47948 -0.012050 0.020602 -0.047262
4.53165 15.10950 8.04750 -0.106033 -0.505150 -0.049689
6.39143 4.48479 0.44458 -0.008947 0.010807 -0.036400
4.47510 4.52006 7.74423 -0.007840 0.011210 0.037115
0.09459 15.02854 1.63406 -0.014551 -0.027121 0.003378
7.15109 4.43136 6.51844 0.015817 0.009451 0.014022
1.40116 4.39552 1.68883 0.014787 0.009423 -0.013848
2.01407 15.03026 1.14447 -0.003225 0.007378 0.027179
0.32977 15.76242 7.86621 -0.580669 0.230101 -0.123418
7.14989 4.39850 1.09654 0.015057 0.009284 0.013485
1.40692 4.44050 7.09279 0.016768 0.007623 -0.015375
7.23237 15.72521 5.65751 0.137228 0.180382 -0.138828
3.93548 15.03723 1.64113 -0.020612 -0.034958 0.016574
3.31991 4.42210 6.51506 0.017220 0.013439 0.013266
5.23461 4.40127 1.68768 0.015125 0.011787 -0.012411
5.84382 15.03830 1.13557 -0.033444 -0.006160 0.030124
3.31787 4.39895 1.09692 0.015265 0.009685 0.015340
5.23669 4.43645 7.09386 0.015857 0.008249 -0.013616
3.31446 19.05524 7.10287 -0.153167 -0.499877 0.076368
3.68902 17.41190 6.66202 -0.162001 -0.475044 0.420089
6.16168 17.16213 7.80137 0.183683 0.135728 -0.123585
2.62390 17.16559 4.16763 -0.042642 0.384489 -0.346580
4.20628 17.25755 9.42883 -0.182133 0.246998 -0.248290
0.99120 16.95391 6.10554 0.067062 0.145234 0.001697
3.22494 19.96429 7.32743 -0.173397 0.929045 0.286043
4.46000 18.20625 5.72237 0.636222 -0.183815 0.083318
-----------------------------------------------------------------------------------
total drift: 0.024213 -0.018589 -0.005437
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.4970856513 eV
energy without entropy= -445.5002362776 energy(sigma->0) = -445.49813586
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.704 0.921 0.153 1.778
6 0.707 0.929 0.149 1.785
7 0.724 0.941 0.060 1.724
8 0.706 0.915 0.147 1.768
9 0.723 0.942 0.060 1.725
10 0.706 0.917 0.147 1.770
11 0.631 0.965 0.498 2.094
12 0.724 0.929 0.058 1.710
13 0.722 0.934 0.062 1.718
14 0.724 0.926 0.057 1.707
15 0.722 0.921 0.060 1.704
16 0.709 0.926 0.149 1.783
17 0.705 0.917 0.152 1.774
18 0.723 0.926 0.057 1.705
19 0.706 0.917 0.148 1.771
20 0.724 0.917 0.055 1.695
21 0.706 0.915 0.147 1.769
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 1.707
25 0.722 0.935 0.063 1.720
26 0.707 0.917 0.155 1.779
27 0.708 0.927 0.150 1.786
28 0.723 0.946 0.060 1.730
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 0.932 0.062 1.716
34 0.724 0.927 0.057 1.708
35 0.722 0.925 0.061 1.707
36 0.708 0.933 0.149 1.790
37 0.706 0.906 0.148 1.760
38 0.722 0.923 0.056 1.702
39 0.706 0.917 0.148 1.771
40 0.722 0.922 0.056 1.700
41 0.706 0.915 0.147 1.768
42 0.624 0.949 0.488 2.062
43 1.238 2.981 0.006 4.225
44 1.247 2.933 0.009 4.189
45 1.247 2.932 0.009 4.188
46 1.247 2.931 0.009 4.187
47 1.247 2.934 0.009 4.190
48 1.246 2.940 0.010 4.196
49 1.247 2.931 0.009 4.187
50 1.247 2.932 0.009 4.188
51 1.245 2.939 0.010 4.194
52 1.247 2.934 0.009 4.189
53 1.247 2.932 0.009 4.188
54 1.247 2.931 0.009 4.187
55 1.247 2.933 0.009 4.190
56 1.236 2.975 0.005 4.216
57 1.247 2.931 0.009 4.187
58 1.247 2.932 0.009 4.188
59 0.137 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.138 0.006 0.000 0.144
63 0.154 0.006 0.000 0.161
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.152 0.006 0.000 0.158
67 0.136 0.006 0.000 0.142
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.137 0.006 0.000 0.143
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.145 0.008 0.001 0.154
74 0.982 2.061 0.019 3.062
75 1.474 3.755 0.006 5.234
76 1.475 3.754 0.006 5.236
77 1.476 3.746 0.006 5.228
78 1.473 3.755 0.005 5.233
79 1.471 3.757 0.008 5.236
80 1.495 3.635 0.010 5.140
--------------------------------------------------
tot 61.79 110.50 4.99 177.28
total amount of memory used by VASP MPI-rank0 810233. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9218. 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): 708.786
User time (sec): 707.214
System time (sec): 1.572
Elapsed time (sec): 708.893
Maximum memory used (kb): 1575520.
Average memory used (kb): N/A
Minor page faults: 162821
Major page faults: 0
Voluntary context switches: 7326