iterations/neb0_image06_iter44_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 18:05:21
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 0.064- 13 2.37 3 2.37 24 2.37 19 2.39
2 0.850 0.385 0.444- 4 2.34 25 2.35 12 2.36 18 2.38
3 0.099 0.307 0.192- 4 2.36 1 2.37 22 2.37 10 2.39
4 0.099 0.384 0.318- 2 2.34 9 2.35 23 2.35 3 2.36
5 0.856 0.541 0.437- 51 1.67 6 2.36 27 2.36 18 2.38
6 0.103 0.538 0.307- 44 1.69 26 2.34 5 2.36 9 2.36
7 0.850 0.459 0.066- 13 2.35 9 2.35 30 2.35 16 2.37
8 0.845 0.230 0.442- 53 1.69 10 2.36 31 2.36 12 2.39
9 0.100 0.459 0.192- 28 2.34 4 2.35 7 2.35 6 2.36
10 0.095 0.229 0.314- 46 1.69 8 2.36 29 2.36 3 2.39
11 0.317 0.655 0.521- 76 1.60 43 1.61 78 1.61 74 1.79
12 0.849 0.308 0.566- 2 2.36 34 2.36 14 2.36 8 2.39
13 0.849 0.384 0.938- 35 2.35 7 2.35 15 2.35 1 2.37
14 0.099 0.309 0.693- 12 2.36 32 2.36 15 2.38 21 2.40
15 0.100 0.387 0.814- 13 2.35 33 2.35 14 2.38 20 2.40
16 0.850 0.538 0.948- 55 1.69 37 2.35 17 2.37 7 2.37
17 0.104 0.543 0.825- 48 1.64 36 2.34 16 2.37 20 2.42
18 0.851 0.464 0.564- 20 2.36 40 2.36 2 2.38 5 2.38
19 0.845 0.229 0.942- 57 1.69 21 2.36 41 2.36 1 2.39
20 0.100 0.467 0.692- 18 2.36 38 2.36 15 2.40 17 2.42
21 0.096 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.40
22 0.349 0.308 0.064- 33 2.37 24 2.37 3 2.37 39 2.39
23 0.349 0.386 0.443- 4 2.35 25 2.35 32 2.37 38 2.38
24 0.599 0.308 0.192- 25 2.37 22 2.37 1 2.37 31 2.39
25 0.600 0.384 0.319- 2 2.35 30 2.35 23 2.35 24 2.37
26 0.355 0.538 0.430- 43 1.70 27 2.34 6 2.34 38 2.36
27 0.608 0.539 0.309- 52 1.68 26 2.34 5 2.36 30 2.37
28 0.352 0.458 0.069- 36 2.34 9 2.34 33 2.35 30 2.35
29 0.345 0.230 0.442- 45 1.69 31 2.36 10 2.36 32 2.40
30 0.602 0.459 0.194- 25 2.35 28 2.35 7 2.35 27 2.37
31 0.595 0.229 0.314- 54 1.69 29 2.36 8 2.36 24 2.39
32 0.349 0.308 0.565- 34 2.36 14 2.36 23 2.37 29 2.40
33 0.350 0.384 0.939- 35 2.35 28 2.35 15 2.35 22 2.37
34 0.599 0.308 0.693- 12 2.36 32 2.36 35 2.37 41 2.39
35 0.599 0.386 0.813- 13 2.35 33 2.35 34 2.37 40 2.39
36 0.350 0.536 0.952- 47 1.68 17 2.34 37 2.34 28 2.34
37 0.597 0.539 0.826- 56 1.68 36 2.34 16 2.35 40 2.38
38 0.350 0.464 0.564- 40 2.36 20 2.36 26 2.36 23 2.38
39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.39
40 0.600 0.464 0.690- 38 2.36 18 2.36 37 2.38 35 2.39
41 0.595 0.230 0.815- 58 1.69 39 2.36 19 2.36 34 2.39
42 0.602 0.659 0.739- 77 1.58 75 1.59 56 1.63 74 1.80
43 0.357 0.593 0.519- 11 1.61 26 1.70
44 0.111 0.590 0.212- 59 1.01 6 1.69
45 0.335 0.178 0.541- 68 1.01 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.364 0.589 0.046- 62 1.01 36 1.68
48 0.142 0.602 0.769- 63 0.96 17 1.64
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.085 0.179 0.714- 65 1.01 21 1.69
51 0.857 0.592 0.533- 66 0.98 5 1.67
52 0.614 0.591 0.213- 67 1.01 27 1.68
53 0.834 0.178 0.541- 60 1.01 8 1.69
54 0.585 0.178 0.216- 69 1.00 31 1.69
55 0.861 0.590 0.044- 70 1.01 16 1.69
56 0.594 0.595 0.743- 42 1.63 37 1.68
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.584 0.179 0.715- 72 1.01 41 1.69
59 0.012 0.593 0.150- 44 1.01
60 0.933 0.175 0.601- 53 1.01
61 0.183 0.174 0.156- 46 1.00
62 0.264 0.594 0.105- 47 1.01
63 0.052 0.620 0.721- 48 0.96
64 0.933 0.174 0.101- 57 1.00
65 0.184 0.176 0.654- 50 1.01
66 0.940 0.621 0.520- 51 0.98
67 0.514 0.594 0.152- 52 1.01
68 0.434 0.175 0.601- 45 1.01
69 0.683 0.174 0.156- 54 1.00
70 0.762 0.594 0.105- 55 1.01
71 0.433 0.174 0.101- 49 1.00
72 0.684 0.175 0.654- 58 1.01
73 0.431 0.753 0.657- 79 1.02
74 0.473 0.688 0.618- 80 1.47 11 1.79 42 1.80
75 0.796 0.680 0.716- 42 1.59
76 0.312 0.680 0.385- 11 1.60
77 0.539 0.683 0.867- 42 1.58
78 0.126 0.670 0.573- 11 1.61
79 0.430 0.793 0.667- 73 1.02
80 0.601 0.700 0.522- 74 1.47
LATTYP: Found a simple orthorhombic cell.
ALAT = 7.6631000000
B/A-ratio = 1.4142135689
C/A-ratio = 3.3049549138
Lattice vectors:
A1 = ( -7.6631000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 10.8372600000)
A3 = ( 0.0000000000, 25.3262000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2103.2651
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
position of ions in fractional coordinates (direct lattice)
0.849133320 0.307629940 0.063571550
0.849907110 0.385165080 0.443784080
0.099072090 0.307455760 0.192049630
0.099130940 0.383574770 0.318416940
0.856346990 0.540668860 0.437078010
0.102907980 0.537671460 0.307247470
0.849958710 0.458913910 0.066134470
0.845331970 0.229687840 0.441980060
0.099923880 0.458681070 0.191850840
0.095161830 0.228945600 0.314059180
0.317033170 0.655087350 0.520520390
0.849399110 0.307991780 0.565628310
0.849471730 0.384159430 0.938173030
0.099363420 0.308977640 0.693348190
0.100112320 0.387438590 0.813625550
0.849845990 0.537795310 0.948254930
0.104409020 0.543214090 0.825034660
0.850967760 0.463824860 0.563729860
0.845309900 0.228938910 0.942420210
0.099798400 0.466520900 0.691574310
0.095521210 0.229949570 0.815189590
0.349127390 0.307657750 0.063623280
0.348975730 0.385671630 0.443401090
0.599093990 0.307710570 0.192075660
0.599883780 0.383820740 0.318959090
0.354818030 0.537791740 0.429671010
0.607880330 0.538937680 0.308868170
0.351524470 0.458481650 0.068761380
0.345231370 0.229563010 0.441770040
0.601772350 0.459486370 0.193834620
0.595346120 0.229257220 0.314146940
0.348919120 0.308114850 0.565185090
0.350099480 0.384351000 0.938965990
0.599032790 0.308381010 0.692774780
0.599430320 0.386286370 0.813476410
0.349763830 0.536420350 0.952055740
0.597063970 0.538689100 0.825508480
0.349669940 0.464298980 0.564223510
0.345515930 0.228914230 0.942559810
0.600447230 0.464448470 0.690188500
0.595322670 0.229635090 0.814927590
0.602292440 0.659357550 0.739061170
0.356626840 0.592751770 0.519143040
0.111418860 0.590126170 0.211748500
0.334584650 0.178074930 0.540558490
0.084223090 0.177138020 0.216189460
0.364402080 0.589115600 0.046183760
0.141642440 0.602261460 0.768508610
0.334362890 0.177283380 0.040873960
0.084576090 0.179182260 0.714419200
0.857405560 0.592329850 0.533059430
0.613751230 0.591380580 0.213384150
0.834325340 0.178265260 0.540886100
0.584585670 0.177536780 0.216091950
0.860925850 0.590258900 0.044059670
0.593670700 0.594878890 0.742804330
0.834487850 0.177309640 0.040714690
0.584471410 0.178678110 0.714740180
0.012101320 0.593149390 0.150257720
0.933436600 0.175250860 0.601335200
0.183120070 0.173841500 0.155782240
0.263907390 0.593642250 0.105462020
0.052490810 0.619730120 0.721137950
0.933353470 0.173964340 0.101132250
0.183957980 0.175740500 0.654300200
0.940256920 0.621114410 0.519513340
0.513605160 0.593680640 0.152456810
0.433631070 0.174855400 0.600983450
0.683457190 0.174192710 0.155692720
0.762072790 0.594016120 0.104964510
0.433258860 0.174037370 0.101278450
0.683703550 0.175455730 0.654418200
0.431301580 0.752636210 0.656655660
0.472534480 0.687569050 0.617527480
0.796015530 0.679810910 0.716488450
0.312119850 0.680336720 0.385157320
0.539380180 0.682665100 0.866768510
0.126448100 0.669766640 0.573328880
0.429849250 0.792847940 0.666668010
0.601261890 0.699990670 0.521866850
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)
0.84913332 0.30762994 0.06357155
0.84990711 0.38516508 0.44378408
0.09907209 0.30745576 0.19204963
0.09913094 0.38357477 0.31841694
0.85634699 0.54066886 0.43707801
0.10290798 0.53767146 0.30724747
0.84995871 0.45891391 0.06613447
0.84533197 0.22968784 0.44198006
0.09992388 0.45868107 0.19185084
0.09516183 0.22894560 0.31405918
0.31703317 0.65508735 0.52052039
0.84939911 0.30799178 0.56562831
0.84947173 0.38415943 0.93817303
0.09936342 0.30897764 0.69334819
0.10011232 0.38743859 0.81362555
0.84984599 0.53779531 0.94825493
0.10440902 0.54321409 0.82503466
0.85096776 0.46382486 0.56372986
0.84530990 0.22893891 0.94242021
0.09979840 0.46652090 0.69157431
0.09552121 0.22994957 0.81518959
0.34912739 0.30765775 0.06362328
0.34897573 0.38567163 0.44340109
0.59909399 0.30771057 0.19207566
0.59988378 0.38382074 0.31895909
0.35481803 0.53779174 0.42967101
0.60788033 0.53893768 0.30886817
0.35152447 0.45848165 0.06876138
0.34523137 0.22956301 0.44177004
0.60177235 0.45948637 0.19383462
0.59534612 0.22925722 0.31414694
0.34891912 0.30811485 0.56518509
0.35009948 0.38435100 0.93896599
0.59903279 0.30838101 0.69277478
0.59943032 0.38628637 0.81347641
0.34976383 0.53642035 0.95205574
0.59706397 0.53868910 0.82550848
0.34966994 0.46429898 0.56422351
0.34551593 0.22891423 0.94255981
0.60044723 0.46444847 0.69018850
0.59532267 0.22963509 0.81492759
0.60229244 0.65935755 0.73906117
0.35662684 0.59275177 0.51914304
0.11141886 0.59012617 0.21174850
0.33458465 0.17807493 0.54055849
0.08422309 0.17713802 0.21618946
0.36440208 0.58911560 0.04618376
0.14164244 0.60226146 0.76850861
0.33436289 0.17728338 0.04087396
0.08457609 0.17918226 0.71441920
0.85740556 0.59232985 0.53305943
0.61375123 0.59138058 0.21338415
0.83432534 0.17826526 0.54088610
0.58458567 0.17753678 0.21609195
0.86092585 0.59025890 0.04405967
0.59367070 0.59487889 0.74280433
0.83448785 0.17730964 0.04071469
0.58447141 0.17867811 0.71474018
0.01210132 0.59314939 0.15025772
0.93343660 0.17525086 0.60133520
0.18312007 0.17384150 0.15578224
0.26390739 0.59364225 0.10546202
0.05249081 0.61973012 0.72113795
0.93335347 0.17396434 0.10113225
0.18395798 0.17574050 0.65430020
0.94025692 0.62111441 0.51951334
0.51360516 0.59368064 0.15245681
0.43363107 0.17485540 0.60098345
0.68345719 0.17419271 0.15569272
0.76207279 0.59401612 0.10496451
0.43325886 0.17403737 0.10127845
0.68370355 0.17545573 0.65441820
0.43130158 0.75263621 0.65665566
0.47253448 0.68756905 0.61752748
0.79601553 0.67981091 0.71648845
0.31211985 0.68033672 0.38515732
0.53938018 0.68266510 0.86676851
0.12644810 0.66976664 0.57332888
0.42984925 0.79284794 0.66666801
0.60126189 0.69999067 0.52186685
position of ions in cartesian coordinates (Angst):
6.50699354 7.79109739 0.68894142
6.51292317 9.75476785 4.80940346
0.75919933 7.78668607 2.08129177
0.75965031 9.71449134 3.45076717
6.56227262 13.69308768 4.73672803
0.78859414 13.61717493 3.32972072
6.51331859 11.62254547 0.71671645
6.47786342 5.81712017 4.78985283
0.76572668 11.61664852 2.07913743
0.72923462 5.79832205 3.40354099
2.42945689 16.59087324 5.64101480
6.50903032 7.80026142 6.12986106
6.50958681 9.72929856 10.16722505
0.76143182 7.82522951 7.51399461
0.76717072 9.81234722 8.81747163
6.51245481 13.62031158 10.27648522
0.80009676 13.75754869 8.94111512
6.52105104 11.74692117 6.10928706
6.47769429 5.79815262 10.21325285
0.76476512 11.81520162 7.49477061
0.73198858 5.82374880 8.83442154
2.67539810 7.79180171 0.68950203
2.67423592 9.76759684 4.80525290
4.59091715 7.79313944 2.08157387
4.59696939 9.72072083 3.45664259
2.71900605 13.62022117 4.65645645
4.65824776 13.64924347 3.34728466
2.69376717 11.61159796 0.74518495
2.64554251 5.81395870 4.78757678
4.61144170 11.63704370 2.10063617
4.56219685 5.80621421 3.40449207
2.67380211 7.80337831 6.12505777
2.68284733 9.73415030 10.17581856
4.59044817 7.81011914 7.50778041
4.59349449 9.78316586 8.81585536
2.68027521 13.58548907 10.31767559
4.57536091 13.64294788 8.94625003
2.67955572 11.75892883 6.11463688
2.64772312 5.79752757 10.21476573
4.60128717 11.76271484 7.47975222
4.56201715 5.81578422 8.83158217
4.61542720 16.69902118 8.00939806
2.73286714 15.01214988 5.62608810
0.85381387 14.94565341 2.29477355
2.56395563 4.50996129 5.85817290
0.64540996 4.48623292 2.34290139
2.79244958 14.92005951 0.50050541
1.08542018 15.25299419 8.32852762
2.56225626 4.48991434 0.44296173
0.64811504 4.53800575 7.74234662
6.57038455 15.00146425 5.77690364
4.70323705 14.97742285 2.31249951
6.39351851 4.51478163 5.86172330
4.47973845 4.49633200 2.34184465
6.59736088 14.94901495 0.47748610
4.54935794 15.06602174 8.04996365
6.39476384 4.49057940 0.44123568
4.47886286 4.52523755 7.74582516
0.09273363 15.02222008 1.62838198
7.15301801 4.43843833 6.51682591
1.40326741 4.40274460 1.68825264
2.02234872 15.03470235 1.14291933
0.40224233 15.69540897 7.81515946
7.15238098 4.40585567 1.09599649
1.40968840 4.45083905 7.09082139
7.20528280 15.73046777 5.63010114
3.93580770 15.03567462 1.65221409
3.32295825 4.42842283 6.51301390
5.23740079 4.41163941 1.68728249
5.83984000 15.04417106 1.13752769
3.32010597 4.40770524 1.09758090
5.23928867 4.44362691 7.09210018
3.30510714 19.06141518 7.11634812
3.62107897 17.41351127 6.69230586
6.09994661 17.21702707 7.76477162
2.39180562 17.23034384 4.17405002
4.13332426 17.28931286 9.39339570
0.96898444 16.96264388 6.21331414
3.29397779 20.07982550 7.22485456
4.60752999 17.72810371 5.65560674
--------------------------------------------------------------------------------------------------------
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 810229. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9214. 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 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) : 0.2099597E+04 (-0.1160215E+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 = 23386.58152510
-Hartree energ DENC = -37566.39158474
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.25598517
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03002164
eigenvalues EBANDS = -530.90668319
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2099.59657359 eV
energy without entropy = 2099.62659523 energy(sigma->0) = 2099.60658080
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.2238781E+04 (-0.2151871E+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 = 23386.58152510
-Hartree energ DENC = -37566.39158474
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.25598517
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00686328
eigenvalues EBANDS = -2769.72413185
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.18399015 eV
energy without entropy = -139.19085342 energy(sigma->0) = -139.18627791
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.3232555E+03 (-0.3200621E+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 = 23386.58152510
-Hartree energ DENC = -37566.39158474
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.25598517
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00346766
eigenvalues EBANDS = -3092.97622728
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -462.43948119 eV
energy without entropy = -462.44294885 energy(sigma->0) = -462.44063708
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.1223978E+02 (-0.1218313E+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 = 23386.58152510
-Hartree energ DENC = -37566.39158474
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.25598517
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00368993
eigenvalues EBANDS = -3105.21622909
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -474.67926073 eV
energy without entropy = -474.68295067 energy(sigma->0) = -474.68049071
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2120
total energy-change (2. order) :-0.4526860E+00 (-0.4522078E+00)
number of electron 325.9999974 magnetization
augmentation part 11.8058112 magnetization
Broyden mixing:
rms(total) = 0.41995E+01 rms(broyden)= 0.41954E+01
rms(prec ) = 0.43541E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23386.58152510
-Hartree energ DENC = -37566.39158474
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.25598517
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00369996
eigenvalues EBANDS = -3105.66892512
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.13194674 eV
energy without entropy = -475.13564669 energy(sigma->0) = -475.13318006
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.2925851E+02 (-0.1258528E+02)
number of electron 325.9999969 magnetization
augmentation part 9.4617780 magnetization
Broyden mixing:
rms(total) = 0.24758E+01 rms(broyden)= 0.24749E+01
rms(prec ) = 0.25026E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0690
1.0690
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23386.58152510
-Hartree energ DENC = -37956.78412956
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.07456633
PAW double counting = 19867.16557785 -19197.67485202
entropy T*S EENTRO = 0.00435843
eigenvalues EBANDS = -2705.12235744
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.87343711 eV
energy without entropy = -445.87779554 energy(sigma->0) = -445.87488992
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1752
total energy-change (2. order) :-0.1472578E+00 (-0.1584729E+01)
number of electron 325.9999969 magnetization
augmentation part 8.9029124 magnetization
Broyden mixing:
rms(total) = 0.10484E+01 rms(broyden)= 0.10481E+01
rms(prec ) = 0.10736E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1974
1.1974 1.1974
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23386.58152510
-Hartree energ DENC = -38023.35193878
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.87514402
PAW double counting = 28164.49084422 -27495.00753809
entropy T*S EENTRO = 0.00352019
eigenvalues EBANDS = -2644.49412580
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.02069494 eV
energy without entropy = -446.02421513 energy(sigma->0) = -446.02186834
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) : 0.5108442E+00 (-0.1855513E+00)
number of electron 325.9999970 magnetization
augmentation part 9.1320595 magnetization
Broyden mixing:
rms(total) = 0.44724E+00 rms(broyden)= 0.44720E+00
rms(prec ) = 0.46090E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4766
1.0391 1.0391 2.3514
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23386.58152510
-Hartree energ DENC = -38036.61143401
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.75099738
PAW double counting = 31473.10551301 -30803.35005709
entropy T*S EENTRO = 0.00331368
eigenvalues EBANDS = -2632.87158302
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.50985074 eV
energy without entropy = -445.51316442 energy(sigma->0) = -445.51095530
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) : 0.5405483E-01 (-0.5348432E-01)
number of electron 325.9999970 magnetization
augmentation part 9.1893123 magnetization
Broyden mixing:
rms(total) = 0.85329E-01 rms(broyden)= 0.85298E-01
rms(prec ) = 0.90860E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4454
2.5117 1.0989 1.0989 1.0721
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23386.58152510
-Hartree energ DENC = -38083.09947035
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.93668476
PAW double counting = 34533.89382150 -33864.36328129
entropy T*S EENTRO = 0.00334522
eigenvalues EBANDS = -2590.29029506
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.45579591 eV
energy without entropy = -445.45914113 energy(sigma->0) = -445.45691098
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) :-0.8653561E-02 (-0.1372333E-01)
number of electron 325.9999970 magnetization
augmentation part 9.1436648 magnetization
Broyden mixing:
rms(total) = 0.51850E-01 rms(broyden)= 0.51806E-01
rms(prec ) = 0.55604E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4517
2.4119 1.7145 0.9885 1.0718 1.0718
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23386.58152510
-Hartree energ DENC = -38093.78061586
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.69831827
PAW double counting = 34914.42313934 -34244.84752258
entropy T*S EENTRO = 0.00333603
eigenvalues EBANDS = -2580.42450398
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.46444947 eV
energy without entropy = -445.46778550 energy(sigma->0) = -445.46556148
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.3852951E-02 (-0.1947308E-02)
number of electron 325.9999970 magnetization
augmentation part 9.1576391 magnetization
Broyden mixing:
rms(total) = 0.18893E-01 rms(broyden)= 0.18880E-01
rms(prec ) = 0.22853E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4611
2.5593 1.9571 1.1664 0.9719 1.0559 1.0559
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23386.58152510
-Hartree energ DENC = -38092.18760429
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.55289032
PAW double counting = 34757.84087828 -34088.14806191
entropy T*S EENTRO = 0.00331722
eigenvalues EBANDS = -2581.99312135
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.46830242 eV
energy without entropy = -445.47161964 energy(sigma->0) = -445.46940816
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.2891268E-02 (-0.6377910E-03)
number of electron 325.9999970 magnetization
augmentation part 9.1612810 magnetization
Broyden mixing:
rms(total) = 0.11083E-01 rms(broyden)= 0.11077E-01
rms(prec ) = 0.14509E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4793
2.7428 2.4044 1.0523 1.0523 0.9204 1.0914 1.0914
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23386.58152510
-Hartree energ DENC = -38094.59062115
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.71703791
PAW double counting = 34749.13987067 -34079.44648754
entropy T*S EENTRO = 0.00331452
eigenvalues EBANDS = -2579.75770741
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.47119369 eV
energy without entropy = -445.47450821 energy(sigma->0) = -445.47229853
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.2310308E-02 (-0.2451970E-03)
number of electron 325.9999970 magnetization
augmentation part 9.1566700 magnetization
Broyden mixing:
rms(total) = 0.61319E-02 rms(broyden)= 0.61255E-02
rms(prec ) = 0.89273E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4210
2.6942 2.2714 1.1064 1.0335 1.1043 1.1043 1.0270 1.0270
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23386.58152510
-Hartree energ DENC = -38095.98784685
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.80439104
PAW double counting = 34729.99681276 -34060.29590226
entropy T*S EENTRO = 0.00331012
eigenvalues EBANDS = -2578.45766811
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.47350400 eV
energy without entropy = -445.47681412 energy(sigma->0) = -445.47460737
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) :-0.1233435E-02 (-0.5287821E-04)
number of electron 325.9999970 magnetization
augmentation part 9.1585661 magnetization
Broyden mixing:
rms(total) = 0.46320E-02 rms(broyden)= 0.46297E-02
rms(prec ) = 0.72432E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4430
2.8395 2.0379 2.0379 1.0234 1.0234 1.1181 1.1181 0.9750 0.8133
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23386.58152510
-Hartree energ DENC = -38095.87619078
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.80465849
PAW double counting = 34723.82915969 -34054.13213859
entropy T*S EENTRO = 0.00330984
eigenvalues EBANDS = -2578.56693538
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.47473743 eV
energy without entropy = -445.47804727 energy(sigma->0) = -445.47584071
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.2479726E-02 (-0.5055001E-04)
number of electron 325.9999970 magnetization
augmentation part 9.1578170 magnetization
Broyden mixing:
rms(total) = 0.29717E-02 rms(broyden)= 0.29697E-02
rms(prec ) = 0.46897E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5258
3.5364 2.4845 2.2237 1.0273 1.0273 1.0671 1.0671 1.1606 0.9137 0.7502
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23386.58152510
-Hartree energ DENC = -38096.20659165
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.84019321
PAW double counting = 34714.29562823 -34044.61234945
entropy T*S EENTRO = 0.00330928
eigenvalues EBANDS = -2578.26080609
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.47721716 eV
energy without entropy = -445.48052644 energy(sigma->0) = -445.47832025
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) :-0.2027539E-02 (-0.4239472E-04)
number of electron 325.9999970 magnetization
augmentation part 9.1589280 magnetization
Broyden mixing:
rms(total) = 0.24816E-02 rms(broyden)= 0.24800E-02
rms(prec ) = 0.32397E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5585
3.9337 2.5930 2.3853 1.0313 1.0313 1.0687 1.0687 1.2222 1.0207 1.0207
0.7679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23386.58152510
-Hartree energ DENC = -38095.94997729
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.83769868
PAW double counting = 34703.80123146 -34034.11705998
entropy T*S EENTRO = 0.00330786
eigenvalues EBANDS = -2578.51784474
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.47924470 eV
energy without entropy = -445.48255256 energy(sigma->0) = -445.48034732
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.1098427E-02 (-0.2684359E-04)
number of electron 325.9999970 magnetization
augmentation part 9.1607319 magnetization
Broyden mixing:
rms(total) = 0.20438E-02 rms(broyden)= 0.20421E-02
rms(prec ) = 0.24067E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5979
4.6543 2.6421 2.1381 1.3895 1.3895 1.0120 1.0120 0.9651 0.9651 1.1431
1.0103 0.8532
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23386.58152510
-Hartree energ DENC = -38095.49640577
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.82828566
PAW double counting = 34711.40492075 -34041.71640185
entropy T*S EENTRO = 0.00330806
eigenvalues EBANDS = -2578.96744928
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.48034313 eV
energy without entropy = -445.48365118 energy(sigma->0) = -445.48144581
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.4345075E-03 (-0.8530444E-05)
number of electron 325.9999970 magnetization
augmentation part 9.1599794 magnetization
Broyden mixing:
rms(total) = 0.15128E-02 rms(broyden)= 0.15116E-02
rms(prec ) = 0.17409E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6992
5.6521 2.9261 2.3939 2.1394 1.0118 1.0118 1.0165 1.0165 1.0776 1.0776
0.9791 0.9791 0.8082
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23386.58152510
-Hartree energ DENC = -38095.31833298
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.83127414
PAW double counting = 34718.33272729 -34048.64459260
entropy T*S EENTRO = 0.00330798
eigenvalues EBANDS = -2579.14856077
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.48077763 eV
energy without entropy = -445.48408562 energy(sigma->0) = -445.48188029
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1656
total energy-change (2. order) :-0.2547126E-03 (-0.4865191E-05)
number of electron 325.9999970 magnetization
augmentation part 9.1600270 magnetization
Broyden mixing:
rms(total) = 0.87385E-03 rms(broyden)= 0.87320E-03
rms(prec ) = 0.10024E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6810
6.0928 2.9270 2.3444 2.3444 1.0836 1.0836 1.0279 1.0279 0.9097 0.9097
1.0459 0.9767 0.9767 0.7833
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23386.58152510
-Hartree energ DENC = -38095.00818406
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.82624844
PAW double counting = 34722.95268463 -34053.26468966
entropy T*S EENTRO = 0.00330830
eigenvalues EBANDS = -2579.45379929
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.48103235 eV
energy without entropy = -445.48434064 energy(sigma->0) = -445.48213511
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) :-0.6083878E-04 (-0.3603495E-05)
number of electron 325.9999970 magnetization
augmentation part 9.1594886 magnetization
Broyden mixing:
rms(total) = 0.96903E-03 rms(broyden)= 0.96830E-03
rms(prec ) = 0.10554E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6560
6.3268 3.0287 2.3884 2.3884 0.9331 0.9331 1.0798 1.0798 1.0680 1.0680
1.0159 1.0159 0.9001 0.9001 0.7141
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23386.58152510
-Hartree energ DENC = -38094.94023264
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.82760571
PAW double counting = 34722.97300008 -34053.28603978
entropy T*S EENTRO = 0.00330842
eigenvalues EBANDS = -2579.52213429
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.48109319 eV
energy without entropy = -445.48440160 energy(sigma->0) = -445.48219599
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1112
total energy-change (2. order) :-0.4434800E-04 (-0.9013575E-06)
number of electron 325.9999970 magnetization
augmentation part 9.1595538 magnetization
Broyden mixing:
rms(total) = 0.58260E-03 rms(broyden)= 0.58243E-03
rms(prec ) = 0.65203E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6884
6.9668 3.0024 2.3785 2.3785 1.4374 1.0322 1.0322 1.1908 1.1908 1.0277
1.0277 0.9574 0.9574 0.8545 0.8545 0.7256
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23386.58152510
-Hartree energ DENC = -38094.83409046
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.82614665
PAW double counting = 34722.67358962 -34052.98537965
entropy T*S EENTRO = 0.00330841
eigenvalues EBANDS = -2579.62811142
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.48113753 eV
energy without entropy = -445.48444595 energy(sigma->0) = -445.48224034
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1152
total energy-change (2. order) :-0.3984847E-04 (-0.9503743E-06)
number of electron 325.9999970 magnetization
augmentation part 9.1594528 magnetization
Broyden mixing:
rms(total) = 0.46900E-03 rms(broyden)= 0.46867E-03
rms(prec ) = 0.51973E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6978
7.2299 3.1969 2.4320 2.2466 1.8498 0.9825 0.9825 1.0473 1.0473 1.0638
1.0638 1.1473 1.1473 0.9154 0.9154 0.8881 0.7065
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23386.58152510
-Hartree energ DENC = -38094.74694454
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.82674927
PAW double counting = 34721.63486420 -34051.94658125
entropy T*S EENTRO = 0.00330838
eigenvalues EBANDS = -2579.71597275
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.48117738 eV
energy without entropy = -445.48448576 energy(sigma->0) = -445.48228017
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1088
total energy-change (2. order) :-0.2435402E-04 (-0.2859850E-06)
number of electron 325.9999970 magnetization
augmentation part 9.1594454 magnetization
Broyden mixing:
rms(total) = 0.29325E-03 rms(broyden)= 0.29318E-03
rms(prec ) = 0.33066E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7325
7.6085 3.4615 2.6082 2.2242 2.2242 1.0329 1.0329 1.0472 1.0472 1.1858
1.1858 1.0309 1.0309 1.0313 1.0313 0.8227 0.7899 0.7899
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23386.58152510
-Hartree energ DENC = -38094.65596472
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.82581174
PAW double counting = 34720.58922720 -34050.90110483
entropy T*S EENTRO = 0.00330832
eigenvalues EBANDS = -2579.80587875
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.48120174 eV
energy without entropy = -445.48451005 energy(sigma->0) = -445.48230451
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1128
total energy-change (2. order) :-0.1872096E-04 (-0.4332606E-06)
number of electron 325.9999970 magnetization
augmentation part 9.1595088 magnetization
Broyden mixing:
rms(total) = 0.17872E-03 rms(broyden)= 0.17843E-03
rms(prec ) = 0.20021E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7110
7.7274 3.6497 2.7759 2.3335 2.3335 1.0515 1.0515 1.0798 1.0798 1.0034
1.0034 1.0617 1.0617 0.9090 0.9090 0.9624 0.9624 0.8300 0.7235
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23386.58152510
-Hartree energ DENC = -38094.57232933
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.82508431
PAW double counting = 34719.62815197 -34049.94027302
entropy T*S EENTRO = 0.00330827
eigenvalues EBANDS = -2579.88856196
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.48122046 eV
energy without entropy = -445.48452872 energy(sigma->0) = -445.48232321
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 968
total energy-change (2. order) :-0.6068905E-05 (-0.1042603E-06)
number of electron 325.9999970 magnetization
augmentation part 9.1595088 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23386.58152510
-Hartree energ DENC = -38094.55219073
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.82541364
PAW double counting = 34719.62776379 -34049.93987966
entropy T*S EENTRO = 0.00330826
eigenvalues EBANDS = -2579.90904113
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.48122653 eV
energy without entropy = -445.48453478 energy(sigma->0) = -445.48232928
--------------------------------------------------------------------------------------------------------
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 -89.2962 2 -89.3319 3 -89.2937 4 -89.3083 5 -89.6639
6 -89.6224 7 -89.2072 8 -89.6468 9 -89.2114 10 -89.6423
11 -91.7147 12 -89.2548 13 -89.3141 14 -89.2738 15 -89.3859
16 -89.5588 17 -89.5808 18 -89.3348 19 -89.6359 20 -89.3676
21 -89.6479 22 -89.2895 23 -89.3539 24 -89.2961 25 -89.3108
26 -89.8428 27 -89.6069 28 -89.1714 29 -89.6514 30 -89.2119
31 -89.6409 32 -89.2629 33 -89.3163 34 -89.2637 35 -89.3635
36 -89.4753 37 -89.7681 38 -89.3784 39 -89.6343 40 -89.3847
41 -89.6442 42 -91.4986 43 -77.0776 44 -76.5260 45 -76.4634
46 -76.4659 47 -76.4450 48 -76.5981 49 -76.4648 50 -76.4672
51 -76.5525 52 -76.5020 53 -76.4562 54 -76.4648 55 -76.4971
56 -76.7929 57 -76.4662 58 -76.4577 59 -39.6947 60 -39.7676
61 -39.7985 62 -39.6945 63 -40.7442 64 -39.7981 65 -39.7705
66 -40.6399 67 -39.6540 68 -39.7751 69 -39.7982 70 -39.7203
71 -39.7989 72 -39.7636 73 -38.5035 74 -71.2764 75 -81.5940
76 -81.4912 77 -81.4437 78 -82.0887 79 -78.7633 80 -82.0464
E-fermi : -0.0867 XC(G=0): -5.5290 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.5021 2.00000
2 -26.3058 2.00000
3 -25.9571 2.00000
4 -25.5357 2.00000
5 -25.4650 2.00000
6 -22.8077 2.00000
7 -21.2959 2.00000
8 -21.1951 2.00000
9 -21.1520 2.00000
10 -21.1315 2.00000
11 -21.0124 2.00000
12 -20.8446 2.00000
13 -20.7440 2.00000
14 -20.7241 2.00000
15 -20.6990 2.00000
16 -20.6670 2.00000
17 -20.6666 2.00000
18 -20.6630 2.00000
19 -20.6582 2.00000
20 -20.2292 2.00000
21 -20.1677 2.00000
22 -20.1617 2.00000
23 -16.5843 2.00000
24 -11.8750 2.00000
25 -11.2754 2.00000
26 -11.0953 2.00000
27 -10.8115 2.00000
28 -10.7761 2.00000
29 -10.6116 2.00000
30 -10.3994 2.00000
31 -10.3416 2.00000
32 -10.2312 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
19.128 26.692 0.002 0.001 0.000 0.003 0.002 0.000
26.692 37.250 0.002 0.001 0.000 0.004 0.002 0.000
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 29611.32477-35074.97658 28850.16778 85.43061 -40.91793 -42.49393
Hartree 33995.45241-28746.33694 32845.30246 25.09067 -1.17920 16.92524
E(xc) -1328.59469 -1329.57949 -1327.24481 0.28521 -0.04450 -0.17573
Local -67864.28857 59547.01638-65918.09462 -105.71827 31.18438 7.08158
n-local 905.73397 904.03599 906.51860 0.11700 -2.37356 -1.20486
augment -25.34751 -19.22209 -23.85100 -0.58240 1.00252 2.86463
Kinetic 4562.64648 4551.73334 4502.23605 -4.98989 11.26764 15.14795
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 1.4835227 -22.7727501 -20.4088875 -0.3670695 -1.0606558 -1.8551085
in kB 1.1300841 -17.3473062 -15.5466169 -0.2796179 -0.8079622 -1.4131422
external PRESSURE = -10.5879463 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)
-----------------------------------------------------------------------------------
6.50699 7.79110 0.68894 0.001464 0.009097 -0.066559
6.51292 9.75477 4.80940 -0.022676 0.018681 0.082853
0.75920 7.78669 2.08129 0.006804 0.012211 0.074778
0.75965 9.71449 3.45077 0.000975 0.005478 -0.051117
6.56227 13.69309 4.73673 -0.008750 -0.213198 -0.109099
0.78859 13.61717 3.32972 -0.074810 -0.137045 0.035039
6.51332 11.62255 0.71672 0.008817 0.019920 -0.108363
6.47786 5.81712 4.78985 0.002242 0.040129 0.001220
0.76573 11.61665 2.07914 -0.037232 -0.031621 0.054799
0.72923 5.79832 3.40354 0.004911 0.042125 0.006287
2.42946 16.59087 5.64101 0.163937 0.299329 -0.075441
6.50903 7.80026 6.12986 0.005707 0.005978 -0.069514
6.50959 9.72930 10.16723 0.025142 0.025755 0.078137
0.76143 7.82523 7.51399 0.005822 0.021396 0.085723
0.76717 9.81235 8.81747 -0.000202 0.005197 -0.120504
6.51245 13.62031 10.27649 0.182339 -0.033152 -0.124506
0.80010 13.75755 8.94112 -0.141256 -0.995173 0.494360
6.52105 11.74692 6.10929 0.011033 -0.038957 -0.116380
6.47769 5.79815 10.21325 0.007388 0.036821 -0.003048
0.76477 11.81520 7.49477 0.006509 0.047110 0.164809
0.73199 5.82375 8.83442 0.005025 0.055803 -0.013794
2.67540 7.79180 0.68950 -0.000356 -0.006289 -0.072250
2.67424 9.76760 4.80525 0.027773 -0.027676 0.086655
4.59092 7.79314 2.08157 0.000145 0.036355 0.077760
4.59697 9.72072 3.45664 0.000220 0.012924 -0.060618
2.71901 13.62022 4.65646 -0.004601 0.102833 0.069497
4.65825 13.64924 3.34728 0.060035 -0.101728 0.061054
2.69377 11.61160 0.74518 0.009223 -0.030963 -0.054602
2.64554 5.81396 4.78758 0.001078 0.053876 0.008246
4.61144 11.63704 2.10064 0.059588 -0.035839 0.018376
4.56220 5.80621 3.40449 -0.000685 0.036733 0.009454
2.67380 7.80338 6.12506 -0.004047 0.011624 -0.085354
2.68285 9.73415 10.17582 -0.022753 -0.017112 0.081632
4.59045 7.81012 7.50778 -0.007279 0.003052 0.073321
4.59349 9.78317 8.81586 -0.003030 0.006433 -0.127328
2.68028 13.58549 10.31768 0.029860 -0.142372 -0.032526
4.57536 13.64295 8.94625 0.079130 0.086489 -0.079185
2.67956 11.75893 6.11464 -0.020437 -0.206104 -0.059421
2.64772 5.79753 10.21477 -0.002105 0.039447 0.000249
4.60129 11.76271 7.47975 -0.002697 -0.053370 0.152059
4.56202 5.81578 8.83158 0.001327 0.042185 -0.004211
4.61543 16.69902 8.00940 -0.052450 -1.021816 -0.099513
2.73287 15.01215 5.62609 -0.300254 0.310883 -0.155518
0.85381 14.94565 2.29477 -0.074260 0.076325 -0.104679
2.56396 4.50996 5.85817 0.021206 0.000768 0.035115
0.64541 4.48623 2.34290 0.019520 -0.006329 -0.033284
2.79245 14.92006 0.50051 0.007669 0.110267 0.162052
1.08542 15.25299 8.32853 0.361530 0.297763 -0.179776
2.56226 4.48991 0.44296 0.018059 -0.013376 0.034487
0.64812 4.53801 7.74235 0.018420 -0.007775 -0.030166
6.57038 15.00146 5.77690 0.118434 0.191776 0.082991
4.70324 14.97742 2.31250 -0.056138 0.020294 -0.058805
6.39352 4.51478 5.86172 0.019474 -0.016270 0.033323
4.47974 4.49633 2.34184 0.018387 -0.018946 -0.036003
6.59736 14.94901 0.47749 -0.015909 0.067987 0.060713
4.54936 15.06602 8.04996 0.002730 0.977053 -0.072568
6.39476 4.49058 0.44124 0.016254 -0.016041 0.036164
4.47886 4.52524 7.74583 0.021197 -0.018820 -0.034816
0.09273 15.02222 1.62838 0.052185 0.011795 0.060920
7.15302 4.43844 6.51683 -0.014424 0.000613 -0.012817
1.40327 4.40274 1.68825 -0.015736 0.002891 0.015443
2.02235 15.03470 1.14292 0.021832 0.014507 -0.015555
0.40224 15.69541 7.81516 -0.488042 0.369339 -0.253452
7.15238 4.40586 1.09600 -0.015077 0.002471 -0.015153
1.40969 4.45084 7.09082 -0.015288 0.005812 0.016823
7.20528 15.73047 5.63010 -0.206573 -0.027351 -0.059078
3.93581 15.03567 1.65221 0.028316 0.028520 0.013170
3.32296 4.42842 6.51301 -0.016980 0.008999 -0.016442
5.23740 4.41164 1.68728 -0.013958 0.001111 0.012107
5.83984 15.04417 1.13753 -0.018875 0.026353 0.019311
3.32011 4.40771 1.09758 -0.013372 0.001304 -0.012474
5.23929 4.44363 7.09210 -0.015341 0.000992 0.016702
3.30511 19.06142 7.11635 -0.033169 2.183036 0.152384
3.62108 17.41351 6.69231 -0.129100 -0.209447 -0.001888
6.09995 17.21703 7.76477 -0.009674 -0.074303 0.041376
2.39181 17.23034 4.17405 0.242143 -0.192898 0.517041
4.13332 17.28931 9.39340 -0.243585 0.161253 0.078522
0.96898 16.96264 6.21331 0.094911 -0.184295 -0.014628
3.29398 20.07983 7.22485 -0.026044 -2.194813 -0.175235
4.60753 17.72810 5.65561 0.338409 0.123987 -0.289282
-----------------------------------------------------------------------------------
total drift: 0.027428 0.014195 0.027462
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.4812265255 eV
energy without entropy= -445.4845347829 energy(sigma->0) = -445.48232928
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.714
3 0.723 0.927 0.057 1.707
4 0.722 0.935 0.063 1.720
5 0.705 0.924 0.157 1.785
6 0.707 0.934 0.152 1.793
7 0.724 0.942 0.060 1.725
8 0.706 0.915 0.148 1.769
9 0.723 0.946 0.061 1.730
10 0.706 0.916 0.148 1.770
11 0.627 0.934 0.467 2.027
12 0.724 0.930 0.058 1.711
13 0.722 0.934 0.062 1.718
14 0.724 0.924 0.057 1.705
15 0.723 0.919 0.060 1.702
16 0.709 0.925 0.149 1.783
17 0.706 0.932 0.168 1.807
18 0.723 0.929 0.057 1.709
19 0.706 0.918 0.148 1.772
20 0.724 0.917 0.055 1.695
21 0.706 0.915 0.148 1.768
22 0.723 0.927 0.057 1.707
23 0.722 0.927 0.061 1.710
24 0.723 0.926 0.057 1.707
25 0.722 0.933 0.062 1.718
26 0.710 0.915 0.146 1.771
27 0.708 0.930 0.152 1.790
28 0.723 0.950 0.061 1.734
29 0.706 0.914 0.147 1.768
30 0.723 0.943 0.060 1.726
31 0.706 0.917 0.148 1.771
32 0.724 0.927 0.057 1.708
33 0.722 0.934 0.062 1.718
34 0.724 0.927 0.057 1.709
35 0.722 0.926 0.061 1.709
36 0.709 0.941 0.153 1.803
37 0.707 0.912 0.152 1.770
38 0.722 0.931 0.058 1.710
39 0.706 0.918 0.148 1.772
40 0.722 0.926 0.057 1.705
41 0.706 0.916 0.148 1.770
42 0.624 0.937 0.473 2.034
43 1.240 2.959 0.006 4.205
44 1.247 2.933 0.009 4.189
45 1.247 2.931 0.009 4.187
46 1.247 2.931 0.009 4.187
47 1.247 2.936 0.009 4.192
48 1.248 2.952 0.011 4.212
49 1.247 2.931 0.009 4.187
50 1.247 2.932 0.009 4.188
51 1.246 2.937 0.010 4.193
52 1.248 2.932 0.009 4.189
53 1.247 2.931 0.009 4.188
54 1.247 2.931 0.009 4.187
55 1.247 2.934 0.009 4.190
56 1.236 2.959 0.005 4.199
57 1.247 2.931 0.009 4.187
58 1.247 2.932 0.009 4.188
59 0.136 0.006 0.000 0.142
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 0.150 0.006 0.000 0.156
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 0.138 0.006 0.000 0.144
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.123 0.005 0.000 0.128
74 1.002 2.027 0.019 3.047
75 1.474 3.751 0.006 5.231
76 1.476 3.741 0.006 5.222
77 1.476 3.749 0.006 5.231
78 1.474 3.752 0.005 5.231
79 1.473 3.718 0.006 5.196
80 1.494 3.638 0.010 5.141
--------------------------------------------------
tot 61.80 110.40 4.98 177.17
total amount of memory used by VASP MPI-rank0 810229. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9214. 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): 711.777
User time (sec): 710.081
System time (sec): 1.696
Elapsed time (sec): 711.906
Maximum memory used (kb): 1568164.
Average memory used (kb): N/A
Minor page faults: 158485
Major page faults: 0
Voluntary context switches: 7441