iterations/neb0_image06_iter63_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 22:17:11
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.849 0.308 0.063- 13 2.36 3 2.37 24 2.38 19 2.38
2 0.850 0.385 0.444- 25 2.35 4 2.35 12 2.35 18 2.37
3 0.099 0.308 0.193- 4 2.36 22 2.37 1 2.37 10 2.38
4 0.099 0.384 0.319- 9 2.34 2 2.35 23 2.35 3 2.36
5 0.856 0.540 0.437- 51 1.68 6 2.35 27 2.35 18 2.37
6 0.102 0.537 0.307- 44 1.69 9 2.35 5 2.35 26 2.35
7 0.851 0.459 0.064- 13 2.34 30 2.35 9 2.35 16 2.37
8 0.845 0.230 0.442- 53 1.69 10 2.36 31 2.36 12 2.39
9 0.099 0.459 0.192- 4 2.34 6 2.35 28 2.35 7 2.35
10 0.095 0.229 0.314- 46 1.69 29 2.36 8 2.36 3 2.38
11 0.319 0.656 0.522- 76 1.58 78 1.60 43 1.61 74 1.76
12 0.850 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.850 0.384 0.938- 7 2.34 15 2.35 35 2.35 1 2.36
14 0.100 0.309 0.694- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.100 0.388 0.812- 13 2.35 33 2.36 14 2.36 20 2.38
16 0.852 0.538 0.948- 55 1.69 17 2.35 37 2.35 7 2.37
17 0.107 0.542 0.828- 48 1.67 36 2.33 16 2.35 20 2.41
18 0.851 0.463 0.564- 2 2.37 20 2.37 40 2.37 5 2.37
19 0.845 0.229 0.942- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.100 0.466 0.693- 38 2.37 18 2.37 15 2.38 17 2.41
21 0.096 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.349 0.308 0.063- 33 2.36 3 2.37 24 2.38 39 2.38
23 0.349 0.386 0.444- 4 2.35 32 2.35 25 2.35 38 2.36
24 0.599 0.308 0.193- 25 2.36 22 2.38 1 2.38 31 2.39
25 0.600 0.384 0.319- 30 2.34 2 2.35 23 2.35 24 2.36
26 0.354 0.538 0.430- 43 1.68 6 2.35 27 2.36 38 2.39
27 0.609 0.538 0.309- 52 1.69 5 2.35 26 2.36 30 2.36
28 0.352 0.458 0.069- 33 2.34 36 2.34 30 2.35 9 2.35
29 0.345 0.230 0.442- 45 1.69 10 2.36 31 2.36 32 2.39
30 0.604 0.459 0.193- 25 2.34 28 2.35 7 2.35 27 2.36
31 0.595 0.229 0.314- 54 1.69 29 2.36 8 2.36 24 2.39
32 0.349 0.308 0.565- 23 2.35 34 2.37 14 2.37 29 2.39
33 0.349 0.384 0.939- 28 2.34 35 2.35 15 2.36 22 2.36
34 0.599 0.308 0.693- 35 2.36 32 2.37 12 2.37 41 2.39
35 0.599 0.386 0.813- 33 2.35 13 2.35 34 2.36 40 2.37
36 0.354 0.536 0.954- 47 1.69 17 2.33 28 2.34 37 2.35
37 0.599 0.539 0.824- 56 1.67 36 2.35 16 2.35 40 2.39
38 0.349 0.463 0.564- 23 2.36 40 2.37 20 2.37 26 2.39
39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.600 0.464 0.691- 38 2.37 18 2.37 35 2.37 37 2.39
41 0.595 0.230 0.815- 58 1.69 39 2.36 19 2.36 34 2.39
42 0.600 0.659 0.738- 77 1.58 75 1.59 56 1.60 74 1.77
43 0.348 0.593 0.516- 11 1.61 26 1.68
44 0.110 0.590 0.212- 59 1.01 6 1.69
45 0.335 0.178 0.541- 68 1.00 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.365 0.589 0.047- 62 1.01 36 1.69
48 0.142 0.601 0.763- 63 0.98 17 1.67
49 0.335 0.177 0.041- 71 1.00 39 1.69
50 0.085 0.179 0.714- 65 1.01 21 1.69
51 0.858 0.592 0.533- 66 0.97 5 1.68
52 0.614 0.591 0.214- 67 1.02 27 1.69
53 0.835 0.178 0.541- 60 1.01 8 1.69
54 0.585 0.178 0.216- 69 1.00 31 1.69
55 0.860 0.591 0.044- 70 1.01 16 1.69
56 0.592 0.596 0.743- 42 1.60 37 1.67
57 0.835 0.177 0.041- 64 1.00 19 1.69
58 0.585 0.179 0.715- 72 1.01 41 1.69
59 0.012 0.593 0.151- 44 1.01
60 0.934 0.175 0.601- 53 1.01
61 0.183 0.174 0.156- 46 1.00
62 0.264 0.594 0.106- 47 1.01
63 0.044 0.619 0.724- 48 0.98
64 0.933 0.174 0.101- 57 1.00
65 0.184 0.176 0.654- 50 1.01
66 0.933 0.622 0.515- 51 0.97
67 0.513 0.594 0.153- 52 1.02
68 0.434 0.175 0.601- 45 1.00
69 0.684 0.174 0.156- 54 1.00
70 0.761 0.594 0.105- 55 1.01
71 0.433 0.174 0.101- 49 1.00
72 0.684 0.175 0.654- 58 1.01
73 0.429 0.756 0.658- 79 0.94
74 0.479 0.686 0.615- 80 1.48 11 1.76 42 1.77
75 0.794 0.679 0.716- 42 1.59
76 0.320 0.682 0.390- 11 1.58
77 0.529 0.684 0.862- 42 1.58
78 0.128 0.669 0.574- 11 1.60
79 0.427 0.793 0.668- 73 0.94
80 0.614 0.697 0.521- 74 1.48
LATTYP: Found a simple orthorhombic cell.
ALAT = 7.6631000000
B/A-ratio = 1.4142135689
C/A-ratio = 3.3049549138
Lattice vectors:
A1 = ( -7.6631000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 10.8372600000)
A3 = ( 0.0000000000, 25.3262000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2103.2651
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
position of ions in fractional coordinates (direct lattice)
0.849309750 0.307787070 0.063274970
0.849731070 0.385174080 0.444494250
0.099343800 0.307618860 0.192710270
0.099275130 0.383643590 0.318507010
0.856492830 0.539814640 0.437122750
0.101807730 0.537145190 0.307032860
0.851102290 0.459192140 0.064170320
0.845418320 0.229830280 0.442085830
0.099244610 0.458524950 0.192211820
0.095304510 0.229155550 0.314118740
0.318984100 0.655936170 0.522045220
0.849630190 0.308034680 0.565274920
0.850203970 0.384254860 0.938281400
0.099708920 0.309261720 0.693874460
0.100109240 0.387616430 0.812210320
0.852014810 0.538354230 0.947614200
0.107000490 0.541836400 0.828153570
0.851099760 0.463409330 0.563760310
0.845478670 0.229107340 0.942464090
0.099796060 0.466438480 0.693302800
0.095699830 0.230268090 0.814948150
0.349185720 0.307641730 0.063249570
0.349290230 0.385591240 0.444123430
0.599123890 0.307964590 0.192873480
0.599997260 0.384123420 0.318696430
0.354175290 0.538051750 0.430363940
0.609014380 0.538206270 0.308585830
0.351983580 0.457912580 0.069055230
0.345261710 0.229917210 0.441931360
0.603723350 0.459123460 0.192758840
0.595347560 0.229384560 0.314206000
0.348911180 0.308313310 0.564503430
0.349482630 0.384153840 0.939169740
0.598874610 0.308434080 0.693084980
0.599383490 0.386219620 0.812878510
0.353837760 0.536024920 0.953603890
0.599370330 0.539378190 0.824053940
0.348971970 0.463296150 0.564441940
0.345549770 0.229054920 0.942617120
0.600063880 0.464165150 0.691420740
0.595363870 0.229795600 0.814821230
0.599687240 0.658857110 0.738253950
0.348473150 0.593215710 0.515781370
0.110417180 0.590129920 0.212298380
0.334769320 0.178361290 0.540643720
0.084434540 0.177293460 0.216213060
0.365306560 0.589143570 0.047462300
0.142225200 0.600611190 0.763493570
0.334554030 0.177363140 0.040907000
0.084782350 0.179339080 0.714475350
0.858342460 0.591673070 0.533491860
0.613572590 0.591164260 0.213935160
0.834551350 0.178303730 0.540887190
0.584752980 0.177602270 0.216071860
0.860034120 0.590605430 0.044266160
0.592289490 0.595558980 0.742728950
0.834629880 0.177383800 0.040712480
0.584734860 0.178726630 0.714763150
0.011694680 0.593222320 0.150795980
0.933545760 0.175297560 0.601336750
0.183206510 0.173919500 0.155819570
0.263934130 0.593909470 0.105791930
0.044192920 0.618892230 0.724438330
0.933443510 0.174026260 0.101090200
0.184048980 0.175850850 0.654362090
0.932805910 0.621715020 0.515167670
0.513381920 0.593784530 0.152979760
0.433789100 0.175022870 0.600935120
0.683559770 0.174262430 0.155675540
0.760998390 0.594236700 0.105426320
0.433369440 0.174093970 0.101309010
0.683865500 0.175482660 0.654449790
0.428898450 0.756152860 0.657613610
0.478782670 0.686035280 0.614875070
0.793779560 0.679052090 0.716474200
0.319773810 0.682049850 0.389587470
0.529232080 0.684039500 0.862415680
0.128301600 0.668873090 0.574158400
0.426658330 0.793039840 0.668420430
0.613553850 0.696986090 0.520644950
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)
0.84930975 0.30778707 0.06327497
0.84973107 0.38517408 0.44449425
0.09934380 0.30761886 0.19271027
0.09927513 0.38364359 0.31850701
0.85649283 0.53981464 0.43712275
0.10180773 0.53714519 0.30703286
0.85110229 0.45919214 0.06417032
0.84541832 0.22983028 0.44208583
0.09924461 0.45852495 0.19221182
0.09530451 0.22915555 0.31411874
0.31898410 0.65593617 0.52204522
0.84963019 0.30803468 0.56527492
0.85020397 0.38425486 0.93828140
0.09970892 0.30926172 0.69387446
0.10010924 0.38761643 0.81221032
0.85201481 0.53835423 0.94761420
0.10700049 0.54183640 0.82815357
0.85109976 0.46340933 0.56376031
0.84547867 0.22910734 0.94246409
0.09979606 0.46643848 0.69330280
0.09569983 0.23026809 0.81494815
0.34918572 0.30764173 0.06324957
0.34929023 0.38559124 0.44412343
0.59912389 0.30796459 0.19287348
0.59999726 0.38412342 0.31869643
0.35417529 0.53805175 0.43036394
0.60901438 0.53820627 0.30858583
0.35198358 0.45791258 0.06905523
0.34526171 0.22991721 0.44193136
0.60372335 0.45912346 0.19275884
0.59534756 0.22938456 0.31420600
0.34891118 0.30831331 0.56450343
0.34948263 0.38415384 0.93916974
0.59887461 0.30843408 0.69308498
0.59938349 0.38621962 0.81287851
0.35383776 0.53602492 0.95360389
0.59937033 0.53937819 0.82405394
0.34897197 0.46329615 0.56444194
0.34554977 0.22905492 0.94261712
0.60006388 0.46416515 0.69142074
0.59536387 0.22979560 0.81482123
0.59968724 0.65885711 0.73825395
0.34847315 0.59321571 0.51578137
0.11041718 0.59012992 0.21229838
0.33476932 0.17836129 0.54064372
0.08443454 0.17729346 0.21621306
0.36530656 0.58914357 0.04746230
0.14222520 0.60061119 0.76349357
0.33455403 0.17736314 0.04090700
0.08478235 0.17933908 0.71447535
0.85834246 0.59167307 0.53349186
0.61357259 0.59116426 0.21393516
0.83455135 0.17830373 0.54088719
0.58475298 0.17760227 0.21607186
0.86003412 0.59060543 0.04426616
0.59228949 0.59555898 0.74272895
0.83462988 0.17738380 0.04071248
0.58473486 0.17872663 0.71476315
0.01169468 0.59322232 0.15079598
0.93354576 0.17529756 0.60133675
0.18320651 0.17391950 0.15581957
0.26393413 0.59390947 0.10579193
0.04419292 0.61889223 0.72443833
0.93344351 0.17402626 0.10109020
0.18404898 0.17585085 0.65436209
0.93280591 0.62171502 0.51516767
0.51338192 0.59378453 0.15297976
0.43378910 0.17502287 0.60093512
0.68355977 0.17426243 0.15567554
0.76099839 0.59423670 0.10542632
0.43336944 0.17409397 0.10130901
0.68386550 0.17548266 0.65444979
0.42889845 0.75615286 0.65761361
0.47878267 0.68603528 0.61487507
0.79377956 0.67905209 0.71647420
0.31977381 0.68204985 0.38958747
0.52923208 0.68403950 0.86241568
0.12830160 0.66887309 0.57415840
0.42665833 0.79303984 0.66842043
0.61355385 0.69698609 0.52064495
position of ions in cartesian coordinates (Angst):
6.50834555 7.79507689 0.68572730
6.51157416 9.75499578 4.81709976
0.76128147 7.79081677 2.08845130
0.76075525 9.71623429 3.45174328
6.56339021 13.67145354 4.73721289
0.78016282 13.60384651 3.32739493
6.52208196 11.62959198 0.69543044
6.47852513 5.82072764 4.79099908
0.76052137 11.61269459 2.08304947
0.73032799 5.80363929 3.40418646
2.44440706 16.61237063 5.65753978
6.51080111 7.80134791 6.12603128
6.51519804 9.73171544 10.16839948
0.76407942 7.83242417 7.51969793
0.76714712 9.81685123 8.80213441
6.52907469 13.63446690 10.26954147
0.81995545 13.72265703 8.97491556
6.52206257 11.73639737 6.10961706
6.47898760 5.80241831 10.21372838
0.76474719 11.81311423 7.51350270
0.73335737 5.83181570 8.83180499
2.67584509 7.79139598 0.68545203
2.67664596 9.76556086 4.81308108
4.59114628 7.79957280 2.09022005
4.59783900 9.72838656 3.45379607
2.71408066 13.62680623 4.66396591
4.66693810 13.63071964 3.34422487
2.69728537 11.59718558 0.74836948
2.64577501 5.82292924 4.78932505
4.62639240 11.62785257 2.08897767
4.56220789 5.80943924 3.40513212
2.67374126 7.80840455 6.11767044
2.67812034 9.72915698 10.17802666
4.58923602 7.81146320 7.51114213
4.59313562 9.78147534 8.80937576
2.71149414 13.57547433 10.33445329
4.59303478 13.66039992 8.93048680
2.67420710 11.73353095 6.11700406
2.64798244 5.80109071 10.21538681
4.59834952 11.75553942 7.49310633
4.56233287 5.81984932 8.83042952
4.59546329 16.68634694 8.00065000
2.67038460 15.02389971 5.58965681
0.84613789 14.94574838 2.30073274
2.56537078 4.51721370 5.85909656
0.64703032 4.49016963 2.34315715
2.79938070 14.92076788 0.51436129
1.08988593 15.21119912 8.27417833
2.56372099 4.49193436 0.44331979
0.64969563 4.54197741 7.74295513
6.57756411 14.98483051 5.78158999
4.70186811 14.97194428 2.31847095
6.39525045 4.51575593 5.86173511
4.48102056 4.49799061 2.34162693
6.59052746 14.95779124 0.47972389
4.53877359 15.08324584 8.04914674
6.39585223 4.49245760 0.44121173
4.48088171 4.52646638 7.74607409
0.08961750 15.02406712 1.63421524
7.15385451 4.43962106 6.51684271
1.40392981 4.40472004 1.68865719
2.02255363 15.04147002 1.14649465
0.33865477 15.67418840 7.85092654
7.15307096 4.40742387 1.09554078
1.41038574 4.45363380 7.09149210
7.14818497 15.74567894 5.58300598
3.93409699 15.03830576 1.65788143
3.32416925 4.43266421 6.51249014
5.23818687 4.41340515 1.68709630
5.83160676 15.04975751 1.14253244
3.32095336 4.40913870 1.09791208
5.24052971 4.44430894 7.09244253
3.28669171 19.15047856 7.12672967
3.66895948 17.37466671 6.66356100
6.08281215 17.19780904 7.76461719
2.45045868 17.27373091 4.22206071
4.05555835 17.32412118 9.34622295
0.98318799 16.94001365 6.22230386
3.26952545 20.08468560 7.24384599
4.70172451 17.65200911 5.64236469
--------------------------------------------------------------------------------------------------------
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 810219. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9204. 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 4215 (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) : 0.2102954E+04 (-0.1160625E+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 = 23496.02566382
-Hartree energ DENC = -37668.82374741
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.50360217
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02230079
eigenvalues EBANDS = -534.81692290
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2102.95364778 eV
energy without entropy = 2102.97594857 energy(sigma->0) = 2102.96108138
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2120
total energy-change (2. order) :-0.2239551E+04 (-0.2151399E+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 = 23496.02566382
-Hartree energ DENC = -37668.82374741
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.50360217
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00584492
eigenvalues EBANDS = -2774.39594013
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -136.59722374 eV
energy without entropy = -136.60306866 energy(sigma->0) = -136.59917205
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.3258498E+03 (-0.3226000E+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 = 23496.02566382
-Hartree energ DENC = -37668.82374741
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.50360217
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00326710
eigenvalues EBANDS = -3100.24313836
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -462.44699979 eV
energy without entropy = -462.45026689 energy(sigma->0) = -462.44808882
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.1247830E+02 (-0.1241819E+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 = 23496.02566382
-Hartree energ DENC = -37668.82374741
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.50360217
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00343382
eigenvalues EBANDS = -3112.72160413
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -474.92529884 eV
energy without entropy = -474.92873266 energy(sigma->0) = -474.92644345
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.4487371E+00 (-0.4483296E+00)
number of electron 326.0000014 magnetization
augmentation part 11.8269122 magnetization
Broyden mixing:
rms(total) = 0.42236E+01 rms(broyden)= 0.42194E+01
rms(prec ) = 0.43772E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23496.02566382
-Hartree energ DENC = -37668.82374741
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.50360217
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00344136
eigenvalues EBANDS = -3113.17034880
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.37403598 eV
energy without entropy = -475.37747734 energy(sigma->0) = -475.37518310
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) : 0.2930789E+02 (-0.1257344E+02)
number of electron 326.0000013 magnetization
augmentation part 9.4983206 magnetization
Broyden mixing:
rms(total) = 0.24886E+01 rms(broyden)= 0.24877E+01
rms(prec ) = 0.25152E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0729
1.0729
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23496.02566382
-Hartree energ DENC = -38062.63683192
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.38689145
PAW double counting = 19931.07286955 -19261.63855097
entropy T*S EENTRO = 0.00383684
eigenvalues EBANDS = -2709.16189505
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.06614206 eV
energy without entropy = -446.06997890 energy(sigma->0) = -446.06742101
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1752
total energy-change (2. order) :-0.1573101E+00 (-0.1590253E+01)
number of electron 326.0000013 magnetization
augmentation part 8.9332406 magnetization
Broyden mixing:
rms(total) = 0.10511E+01 rms(broyden)= 0.10509E+01
rms(prec ) = 0.10760E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1978
1.1978 1.1978
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23496.02566382
-Hartree energ DENC = -38132.53485780
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.30897345
PAW double counting = 28351.34487609 -27682.00556061
entropy T*S EENTRO = 0.00329460
eigenvalues EBANDS = -2645.24771596
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.22345220 eV
energy without entropy = -446.22674681 energy(sigma->0) = -446.22455041
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2088
total energy-change (2. order) : 0.5025131E+00 (-0.1833105E+00)
number of electron 326.0000013 magnetization
augmentation part 9.1582011 magnetization
Broyden mixing:
rms(total) = 0.44894E+00 rms(broyden)= 0.44890E+00
rms(prec ) = 0.46232E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4754
1.0404 1.0404 2.3454
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23496.02566382
-Hartree energ DENC = -38147.81227110
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.22466741
PAW double counting = 31709.04827590 -31039.45935727
entropy T*S EENTRO = 0.00316141
eigenvalues EBANDS = -2631.63295347
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.72093909 eV
energy without entropy = -445.72410050 energy(sigma->0) = -445.72199289
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) : 0.5023066E-01 (-0.5219085E-01)
number of electron 326.0000013 magnetization
augmentation part 9.2163215 magnetization
Broyden mixing:
rms(total) = 0.84663E-01 rms(broyden)= 0.84627E-01
rms(prec ) = 0.89876E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4381
2.5021 1.0947 1.0947 1.0611
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23496.02566382
-Hartree energ DENC = -38195.99927722
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.40486233
PAW double counting = 34781.67661151 -34112.31174541
entropy T*S EENTRO = 0.00318252
eigenvalues EBANDS = -2587.35188019
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.67070843 eV
energy without entropy = -445.67389094 energy(sigma->0) = -445.67176927
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.8591078E-02 (-0.1272214E-01)
number of electron 326.0000013 magnetization
augmentation part 9.1731009 magnetization
Broyden mixing:
rms(total) = 0.49808E-01 rms(broyden)= 0.49768E-01
rms(prec ) = 0.53342E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4642
2.3949 1.7759 0.9925 1.0788 1.0788
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23496.02566382
-Hartree energ DENC = -38207.26387497
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.15759269
PAW double counting = 35160.96298678 -34491.55447948
entropy T*S EENTRO = 0.00317521
eigenvalues EBANDS = -2576.89223776
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.67929950 eV
energy without entropy = -445.68247472 energy(sigma->0) = -445.68035791
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) :-0.4392949E-02 (-0.2099961E-02)
number of electron 326.0000013 magnetization
augmentation part 9.1873492 magnetization
Broyden mixing:
rms(total) = 0.18561E-01 rms(broyden)= 0.18545E-01
rms(prec ) = 0.22026E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4477
2.5403 1.9304 1.1233 0.9921 1.0501 1.0501
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23496.02566382
-Hartree energ DENC = -38206.51362360
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.02603631
PAW double counting = 35013.97743321 -34344.44333952
entropy T*S EENTRO = 0.00316211
eigenvalues EBANDS = -2577.64089899
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.68369245 eV
energy without entropy = -445.68685456 energy(sigma->0) = -445.68474649
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.2277053E-02 (-0.5539727E-03)
number of electron 326.0000013 magnetization
augmentation part 9.1900953 magnetization
Broyden mixing:
rms(total) = 0.11237E-01 rms(broyden)= 0.11233E-01
rms(prec ) = 0.14231E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5127
2.8049 2.4833 0.9586 1.1185 1.1185 1.0526 1.0526
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23496.02566382
-Hartree energ DENC = -38209.51511018
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.19943216
PAW double counting = 35020.88620874 -34351.35635606
entropy T*S EENTRO = 0.00316105
eigenvalues EBANDS = -2574.81084326
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.68596951 eV
energy without entropy = -445.68913056 energy(sigma->0) = -445.68702319
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.2547639E-02 (-0.3361687E-03)
number of electron 326.0000013 magnetization
augmentation part 9.1838504 magnetization
Broyden mixing:
rms(total) = 0.69179E-02 rms(broyden)= 0.69110E-02
rms(prec ) = 0.89650E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4117
2.6931 2.3316 1.0455 1.0455 1.0903 1.0903 0.9987 0.9987
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23496.02566382
-Hartree energ DENC = -38211.80507826
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.30250843
PAW double counting = 34996.44973050 -34326.91389118
entropy T*S EENTRO = 0.00315700
eigenvalues EBANDS = -2572.63248167
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.68851714 eV
energy without entropy = -445.69167414 energy(sigma->0) = -445.68956948
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) :-0.6779873E-03 (-0.5825771E-04)
number of electron 326.0000013 magnetization
augmentation part 9.1867694 magnetization
Broyden mixing:
rms(total) = 0.48675E-02 rms(broyden)= 0.48653E-02
rms(prec ) = 0.71026E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3830
2.7606 2.2633 1.4849 1.0185 1.0185 1.1095 1.1095 0.9727 0.7089
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23496.02566382
-Hartree energ DENC = -38211.65894036
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.29258771
PAW double counting = 34992.54637793 -34323.01221868
entropy T*S EENTRO = 0.00315715
eigenvalues EBANDS = -2572.76769691
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.68919513 eV
energy without entropy = -445.69235228 energy(sigma->0) = -445.69024752
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.1603196E-02 (-0.4034293E-04)
number of electron 326.0000013 magnetization
augmentation part 9.1870659 magnetization
Broyden mixing:
rms(total) = 0.29444E-02 rms(broyden)= 0.29419E-02
rms(prec ) = 0.48812E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4817
3.3025 2.3811 2.2432 0.9968 0.9968 1.0656 1.0656 1.1279 0.8439 0.7933
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23496.02566382
-Hartree energ DENC = -38212.16783195
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.31474712
PAW double counting = 34985.34325145 -34315.81841548
entropy T*S EENTRO = 0.00315707
eigenvalues EBANDS = -2572.27324457
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.69079833 eV
energy without entropy = -445.69395540 energy(sigma->0) = -445.69185069
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.2493473E-02 (-0.3753544E-04)
number of electron 326.0000013 magnetization
augmentation part 9.1873861 magnetization
Broyden mixing:
rms(total) = 0.27412E-02 rms(broyden)= 0.27401E-02
rms(prec ) = 0.34709E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5328
3.8636 2.5999 2.3589 0.9902 0.9902 1.0586 1.0586 1.0886 1.0886 0.8816
0.8816
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23496.02566382
-Hartree energ DENC = -38212.65399610
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.32943386
PAW double counting = 34975.12014703 -34305.59834345
entropy T*S EENTRO = 0.00315593
eigenvalues EBANDS = -2571.80122710
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.69329180 eV
energy without entropy = -445.69644773 energy(sigma->0) = -445.69434378
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.1116821E-02 (-0.2659315E-04)
number of electron 326.0000013 magnetization
augmentation part 9.1886518 magnetization
Broyden mixing:
rms(total) = 0.18719E-02 rms(broyden)= 0.18701E-02
rms(prec ) = 0.22661E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5154
4.0958 2.6008 2.4333 1.0705 1.0705 1.1227 1.1227 1.0670 1.0670 0.9927
0.7710 0.7710
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23496.02566382
-Hartree energ DENC = -38212.62889226
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.32743981
PAW double counting = 34977.50835117 -34307.98531086
entropy T*S EENTRO = 0.00315571
eigenvalues EBANDS = -2571.82669021
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.69440862 eV
energy without entropy = -445.69756434 energy(sigma->0) = -445.69546053
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.5029945E-03 (-0.1284574E-04)
number of electron 326.0000013 magnetization
augmentation part 9.1887174 magnetization
Broyden mixing:
rms(total) = 0.19013E-02 rms(broyden)= 0.18996E-02
rms(prec ) = 0.21211E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5979
4.9873 2.7093 2.2914 1.8235 1.0041 1.0041 1.2092 1.0169 1.0169 1.0234
1.0234 0.8314 0.8314
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23496.02566382
-Hartree energ DENC = -38212.51087111
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.32719702
PAW double counting = 34986.26686942 -34316.74309107
entropy T*S EENTRO = 0.00315577
eigenvalues EBANDS = -2571.94570966
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.69491162 eV
energy without entropy = -445.69806738 energy(sigma->0) = -445.69596354
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1576
total energy-change (2. order) :-0.2763901E-03 (-0.3962507E-05)
number of electron 326.0000013 magnetization
augmentation part 9.1882060 magnetization
Broyden mixing:
rms(total) = 0.14978E-02 rms(broyden)= 0.14976E-02
rms(prec ) = 0.16356E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6935
6.2597 3.0028 2.3616 2.3616 1.0463 1.0463 0.9621 0.9621 0.9702 0.9702
0.9447 0.9447 0.9386 0.9386
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23496.02566382
-Hartree energ DENC = -38212.42805749
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.32730021
PAW double counting = 34990.34308133 -34320.81954736
entropy T*S EENTRO = 0.00315592
eigenvalues EBANDS = -2572.02865866
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.69518801 eV
energy without entropy = -445.69834393 energy(sigma->0) = -445.69623998
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1640
total energy-change (2. order) :-0.1260402E-03 (-0.3535228E-05)
number of electron 326.0000013 magnetization
augmentation part 9.1882025 magnetization
Broyden mixing:
rms(total) = 0.66259E-03 rms(broyden)= 0.66184E-03
rms(prec ) = 0.74794E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6745
6.5804 3.0868 2.4558 2.2227 1.0697 1.0697 0.9899 0.9899 1.0558 1.0558
0.9744 0.9744 0.9391 0.9391 0.7139
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23496.02566382
-Hartree energ DENC = -38212.27572730
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.32377191
PAW double counting = 34991.71381067 -34322.18921170
entropy T*S EENTRO = 0.00315609
eigenvalues EBANDS = -2572.17865174
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.69531405 eV
energy without entropy = -445.69847014 energy(sigma->0) = -445.69636608
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1120
total energy-change (2. order) :-0.4357779E-04 (-0.1017690E-05)
number of electron 326.0000013 magnetization
augmentation part 9.1880968 magnetization
Broyden mixing:
rms(total) = 0.37293E-03 rms(broyden)= 0.37256E-03
rms(prec ) = 0.45267E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6555
6.7558 3.0951 2.4273 2.3268 1.0849 1.0849 1.2187 1.2187 1.0153 1.0153
0.9202 0.9202 0.9204 0.9204 0.7822 0.7822
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23496.02566382
-Hartree energ DENC = -38212.20883318
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.32342037
PAW double counting = 34990.52652144 -34321.00223298
entropy T*S EENTRO = 0.00315612
eigenvalues EBANDS = -2572.24492743
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.69535762 eV
energy without entropy = -445.69851375 energy(sigma->0) = -445.69640967
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1120
total energy-change (2. order) :-0.3657711E-04 (-0.3549067E-06)
number of electron 326.0000013 magnetization
augmentation part 9.1881087 magnetization
Broyden mixing:
rms(total) = 0.29681E-03 rms(broyden)= 0.29672E-03
rms(prec ) = 0.35945E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7068
7.2439 3.1947 2.4621 2.3958 1.9303 1.0444 1.0444 0.9905 0.9905 1.0719
1.0719 1.0819 1.0819 0.8768 0.8768 0.8714 0.7870
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23496.02566382
-Hartree energ DENC = -38212.13730343
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.32284609
PAW double counting = 34989.22926044 -34319.70466339
entropy T*S EENTRO = 0.00315610
eigenvalues EBANDS = -2572.31622804
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.69539420 eV
energy without entropy = -445.69855031 energy(sigma->0) = -445.69644624
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1160
total energy-change (2. order) :-0.3839384E-04 (-0.2464956E-06)
number of electron 326.0000013 magnetization
augmentation part 9.1880816 magnetization
Broyden mixing:
rms(total) = 0.22995E-03 rms(broyden)= 0.22988E-03
rms(prec ) = 0.26375E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7385
7.4835 3.5872 2.6473 2.3117 2.3117 1.0786 1.0786 1.1887 1.1887 0.9819
0.9819 0.9470 0.9470 0.9640 0.9640 0.9810 0.8251 0.8251
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23496.02566382
-Hartree energ DENC = -38212.04935776
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.32305927
PAW double counting = 34988.08607108 -34318.56186267
entropy T*S EENTRO = 0.00315607
eigenvalues EBANDS = -2572.40403661
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.69543260 eV
energy without entropy = -445.69858866 energy(sigma->0) = -445.69648462
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1064
total energy-change (2. order) :-0.1771136E-04 (-0.2481768E-06)
number of electron 326.0000013 magnetization
augmentation part 9.1880331 magnetization
Broyden mixing:
rms(total) = 0.12174E-03 rms(broyden)= 0.12159E-03
rms(prec ) = 0.14077E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6961
7.5700 3.7568 2.7416 2.3190 2.3190 1.0687 1.0687 1.1990 1.1990 0.9574
0.9574 1.0159 1.0159 0.9137 0.9137 0.9014 0.9014 0.7032 0.7032
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23496.02566382
-Hartree energ DENC = -38211.98648180
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.32275127
PAW double counting = 34987.97023781 -34318.44632921
entropy T*S EENTRO = 0.00315603
eigenvalues EBANDS = -2572.46632244
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.69545031 eV
energy without entropy = -445.69860634 energy(sigma->0) = -445.69650232
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 960
total energy-change (2. order) :-0.6290888E-05 (-0.1254668E-06)
number of electron 326.0000013 magnetization
augmentation part 9.1880331 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23496.02566382
-Hartree energ DENC = -38211.96048215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.32256002
PAW double counting = 34987.99613522 -34318.47210992
entropy T*S EENTRO = 0.00315603
eigenvalues EBANDS = -2572.49225383
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.69545660 eV
energy without entropy = -445.69861263 energy(sigma->0) = -445.69650861
--------------------------------------------------------------------------------------------------------
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 -89.2645 2 -89.3000 3 -89.2587 4 -89.2841 5 -89.5993
6 -89.5439 7 -89.1833 8 -89.6200 9 -89.1754 10 -89.6119
11 -91.4919 12 -89.2233 13 -89.2697 14 -89.2424 15 -89.3237
16 -89.5646 17 -89.5429 18 -89.3046 19 -89.6164 20 -89.3141
21 -89.6254 22 -89.2563 23 -89.3274 24 -89.2651 25 -89.2840
26 -89.7658 27 -89.5486 28 -89.1437 29 -89.6218 30 -89.1744
31 -89.6151 32 -89.2353 33 -89.2777 34 -89.2378 35 -89.3245
36 -89.4884 37 -89.8078 38 -89.3318 39 -89.6084 40 -89.3559
41 -89.6235 42 -91.3505 43 -76.9370 44 -76.4698 45 -76.4358
46 -76.4363 47 -76.4356 48 -76.3936 49 -76.4360 50 -76.4410
51 -76.4626 52 -76.4256 53 -76.4289 54 -76.4379 55 -76.4675
56 -76.9208 57 -76.4436 58 -76.4334 59 -39.6784 60 -39.7485
61 -39.7763 62 -39.6814 63 -40.3568 64 -39.7801 65 -39.7504
66 -40.6102 67 -39.5749 68 -39.7576 69 -39.7759 70 -39.6554
71 -39.7753 72 -39.7449 73 -39.7839 74 -71.1141 75 -81.5090
76 -81.4479 77 -81.4013 78 -81.9673 79 -79.3060 80 -81.9381
E-fermi : -0.0142 XC(G=0): -5.5273 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.3653 2.00000
2 -26.1890 2.00000
3 -25.8612 2.00000
4 -25.5425 2.00000
5 -25.4089 2.00000
6 -23.7513 2.00000
7 -21.2422 2.00000
8 -21.1676 2.00000
9 -21.1243 2.00000
10 -21.0490 2.00000
11 -20.9486 2.00000
12 -20.7734 2.00000
13 -20.6672 2.00000
14 -20.6550 2.00000
15 -20.6482 2.00000
16 -20.6397 2.00000
17 -20.6365 2.00000
18 -20.6354 2.00000
19 -20.6319 2.00000
20 -20.2004 2.00000
21 -20.1400 2.00000
22 -20.1015 2.00000
23 -16.6265 2.00000
24 -11.8525 2.00000
25 -11.2400 2.00000
26 -11.0968 2.00000
27 -10.7888 2.00000
28 -10.7566 2.00000
29 -10.6057 2.00000
30 -10.3557 2.00000
31 -10.2926 2.00000
32 -10.1817 2.00000
33 -10.0484 2.00000
34 -9.8699 2.00000
35 -9.8568 2.00000
36 -9.7277 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
19.124 26.686 0.001 0.001 0.000 0.003 0.001 0.000
26.686 37.242 0.002 0.001 0.000 0.004 0.002 0.000
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0.000 0.000 -0.000 -0.000 7.990 -0.000 -0.000 14.909
total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 29729.18084-35135.60253 28902.38172 60.11682 -38.66724 -60.75335
Hartree 34122.53291-28836.49352 32925.81606 12.87544 0.50772 10.95323
E(xc) -1329.05959 -1330.31188 -1327.88595 0.21706 -0.08301 -0.22818
Local -68109.19496 59703.75795-66055.90622 -71.02575 28.63079 28.26704
n-local 903.98097 905.53209 906.20891 0.14566 -1.93545 -1.37582
augment -25.26915 -19.51154 -23.17250 -0.38364 0.78140 3.17951
Kinetic 4563.78341 4551.62794 4508.87341 -2.23043 10.12717 19.51445
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 0.5110917 -16.4448354 -19.1279224 -0.2848463 -0.6386265 -0.4431288
in kB 0.3893278 -12.5269717 -14.5708325 -0.2169837 -0.4864783 -0.3375565
external PRESSURE = -8.9028255 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)
-----------------------------------------------------------------------------------
6.50835 7.79508 0.68573 -0.001910 0.010725 0.055185
6.51157 9.75500 4.81710 0.004626 -0.025981 -0.056171
0.76128 7.79082 2.08845 -0.007434 -0.013974 -0.043530
0.76076 9.71623 3.45174 -0.022064 -0.010574 0.047956
6.56339 13.67145 4.73721 -0.005353 0.006749 -0.033693
0.78016 13.60385 3.32739 0.087900 -0.014240 0.053829
6.52208 11.62959 0.69543 -0.009894 0.003715 0.014162
6.47853 5.82073 4.79100 0.002673 -0.011341 -0.014423
0.76052 11.61269 2.08305 0.010403 -0.010681 -0.098081
0.73033 5.80364 3.40419 -0.002097 -0.001292 0.006803
2.44441 16.61237 5.65754 0.065541 -0.319417 -0.091201
6.51080 7.80135 6.12603 0.001870 -0.017696 0.053894
6.51520 9.73172 10.16840 -0.007875 -0.025211 -0.082750
0.76408 7.83242 7.51970 -0.004717 -0.036253 -0.072757
0.76715 9.81685 8.80213 -0.004564 -0.071911 0.118600
6.52907 13.63447 10.26954 -0.005213 -0.021035 0.018891
0.81996 13.72266 8.97492 0.023727 -0.168965 -0.025620
6.52206 11.73640 6.10962 -0.015169 0.028031 0.096451
6.47899 5.80242 10.21373 0.003547 0.008918 -0.007021
0.76475 11.81311 7.51350 -0.007362 -0.027378 -0.045106
0.73336 5.83182 8.83180 0.001618 -0.009720 0.022331
2.67585 7.79140 0.68545 0.007416 -0.004116 0.062524
2.67665 9.76556 4.81308 0.011001 -0.042089 -0.117326
4.59115 7.79957 2.09022 0.008837 -0.012074 -0.048176
4.59784 9.72839 3.45380 0.027509 -0.024656 0.052183
2.71408 13.62681 4.66397 -0.028591 -0.181271 -0.116608
4.66694 13.63072 3.34422 -0.131298 0.048062 0.106782
2.69729 11.59719 0.74837 0.015607 0.009352 0.040840
2.64578 5.82293 4.78933 -0.000306 -0.020349 -0.020786
4.62639 11.62785 2.08898 -0.002689 0.021040 -0.011556
4.56221 5.80944 3.40513 0.004495 0.009378 0.002777
2.67374 7.80840 6.11767 0.003233 -0.052594 0.074414
2.67812 9.72916 10.17803 0.013021 -0.005946 -0.082490
4.58924 7.81146 7.51114 0.010016 -0.008823 -0.059491
4.59314 9.78148 8.80938 0.016612 -0.022893 0.106046
2.71149 13.57547 10.33445 0.029963 0.015898 -0.025613
4.59303 13.66040 8.93049 0.027971 -0.166514 0.127999
2.67421 11.73353 6.11700 0.013417 0.172704 0.047004
2.64798 5.80109 10.21539 0.003456 -0.011148 -0.010958
4.59835 11.75554 7.49311 0.010011 0.036645 -0.056428
4.56233 5.81985 8.83043 0.004133 -0.009028 0.021043
4.59546 16.68635 8.00065 0.141344 -0.111932 0.030321
2.67038 15.02390 5.58966 -0.045930 0.236641 0.015552
0.84614 14.94575 2.30073 -0.020024 -0.012031 -0.019466
2.56537 4.51721 5.85910 -0.004012 0.007944 0.013373
0.64703 4.49017 2.34316 0.001831 0.012067 -0.001763
2.79938 14.92077 0.51436 0.017792 0.022547 0.051763
1.08989 15.21120 8.27418 -0.249056 0.094382 -0.133961
2.56372 4.49193 0.44332 0.000249 0.000164 0.002335
0.64970 4.54198 7.74296 0.001091 0.015647 -0.005936
6.57756 14.98483 5.78159 -0.098735 -0.173039 0.027766
4.70187 14.97194 2.31847 0.018635 -0.027178 -0.027261
6.39525 4.51576 5.86174 0.001241 0.003185 0.005348
4.48102 4.49799 2.34163 0.001427 0.012681 -0.000424
6.59053 14.95779 0.47972 -0.009759 0.053650 0.027592
4.53877 15.08325 8.04915 -0.055902 0.125145 0.000075
6.39585 4.49246 0.44121 0.006512 0.013402 -0.003592
4.48088 4.52647 7.74607 0.002162 0.006909 -0.004112
0.08962 15.02407 1.63422 -0.010317 0.024775 0.026806
7.15385 4.43962 6.51684 0.002045 0.004154 -0.002431
1.40393 4.40472 1.68866 0.001896 0.010357 0.006089
2.02255 15.04147 1.14649 0.012076 -0.024482 0.000275
0.33865 15.67419 7.85093 0.105236 -0.072440 0.087977
7.15307 4.40742 1.09554 -0.000925 0.007106 -0.003874
1.41039 4.45363 7.09149 0.001309 0.012291 0.004455
7.14818 15.74568 5.58301 0.001503 0.150205 -0.078508
3.93410 15.03831 1.65788 0.025145 -0.012257 0.048081
3.32417 4.43266 6.51249 0.001897 0.013749 -0.002639
5.23819 4.41341 1.68710 -0.002634 0.007033 0.006735
5.83161 15.04976 1.14253 0.013492 -0.018765 -0.012332
3.32095 4.40914 1.09791 -0.000317 0.006757 -0.004979
5.24053 4.44431 7.09244 0.001564 0.004367 0.004811
3.28669 19.15048 7.12673 0.069429 -0.590095 -0.151284
3.66896 17.37467 6.66356 0.032573 0.202568 -0.209489
6.08281 17.19781 7.76462 0.149569 -0.043240 0.238291
2.45046 17.27373 4.22206 0.124925 0.129881 -0.167595
4.05556 17.32412 9.34622 -0.130335 0.029738 0.047896
0.98319 16.94001 6.22230 -0.058840 0.161250 0.101026
3.26953 20.08469 7.24385 -0.073893 0.625845 0.114320
4.70172 17.65201 5.64236 -0.126333 0.066971 -0.041169
-----------------------------------------------------------------------------------
total drift: 0.053268 0.036067 0.059136
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.6954565979 eV
energy without entropy= -445.6986126280 energy(sigma->0) = -445.69650861
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 11.4 %
volume of typ 2: 1.2 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.723 0.925 0.057 1.705
2 0.722 0.932 0.062 1.716
3 0.723 0.927 0.057 1.707
4 0.722 0.936 0.063 1.720
5 0.705 0.925 0.155 1.785
6 0.708 0.934 0.150 1.791
7 0.724 0.943 0.060 1.727
8 0.706 0.915 0.147 1.769
9 0.723 0.947 0.061 1.731
10 0.706 0.917 0.147 1.770
11 0.630 0.959 0.493 2.082
12 0.724 0.930 0.058 1.711
13 0.722 0.934 0.062 1.718
14 0.724 0.925 0.057 1.707
15 0.722 0.925 0.061 1.708
16 0.709 0.928 0.150 1.786
17 0.707 0.928 0.159 1.793
18 0.723 0.929 0.057 1.709
19 0.706 0.917 0.148 1.770
20 0.724 0.921 0.056 1.701
21 0.706 0.914 0.147 1.768
22 0.723 0.927 0.057 1.708
23 0.722 0.932 0.062 1.715
24 0.723 0.925 0.057 1.705
25 0.722 0.934 0.063 1.719
26 0.708 0.912 0.152 1.773
27 0.708 0.927 0.150 1.785
28 0.723 0.950 0.061 1.735
29 0.706 0.915 0.147 1.769
30 0.723 0.945 0.060 1.729
31 0.706 0.916 0.147 1.769
32 0.724 0.929 0.058 1.711
33 0.722 0.934 0.062 1.718
34 0.724 0.928 0.057 1.709
35 0.722 0.927 0.061 1.710
36 0.708 0.938 0.151 1.797
37 0.705 0.912 0.154 1.772
38 0.722 0.928 0.057 1.707
39 0.706 0.918 0.148 1.772
40 0.722 0.925 0.057 1.704
41 0.706 0.915 0.148 1.769
42 0.628 0.961 0.495 2.084
43 1.237 2.974 0.005 4.216
44 1.247 2.931 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 2.935 0.009 4.191
48 1.249 2.933 0.010 4.192
49 1.247 2.931 0.009 4.187
50 1.247 2.932 0.009 4.187
51 1.246 2.938 0.010 4.194
52 1.247 2.931 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 2.933 0.009 4.189
56 1.236 2.975 0.005 4.216
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 0.150 0.006 0.000 0.156
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.151 0.006 0.000 0.158
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 0.144 0.008 0.001 0.152
74 0.999 2.045 0.018 3.063
75 1.474 3.754 0.006 5.233
76 1.475 3.751 0.006 5.233
77 1.476 3.748 0.006 5.230
78 1.473 3.757 0.005 5.236
79 1.472 3.753 0.008 5.233
80 1.494 3.632 0.009 5.135
--------------------------------------------------
tot 61.81 110.54 5.02 177.36
total amount of memory used by VASP MPI-rank0 810219. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9204. 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): 710.080
User time (sec): 708.524
System time (sec): 1.556
Elapsed time (sec): 710.139
Maximum memory used (kb): 1565408.
Average memory used (kb): N/A
Minor page faults: 162623
Major page faults: 0
Voluntary context switches: 7264