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 2024.09.12 16:32:24
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 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 = 60
ALGO = Normal (blocked Davidson)
ISPIN = 2
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 0.99 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Cl 06Sep2000
POTCAR: PAW_PBE H 15Jun2001
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
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 Cl 06Sep2000
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 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
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 = 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 10.119 168.010 0.54E-04 0.25E-03 0.48E-07
0 7 10.119 164.674 0.53E-04 0.25E-03 0.47E-07
1 7 10.119 69.222 0.45E-03 0.63E-03 0.13E-06
1 7 10.119 56.786 0.45E-03 0.62E-03 0.13E-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
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 Cl 06Sep2000 :
energy of atom 3 EATOM= -409.7259
kinetic energy error for atom= 0.0089 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 4 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (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 0.011 0.463 0.078- 22 2.21 3 2.32 18 2.41 12 2.57
2 0.014 0.565 0.481- 43 0.95
3 0.278 0.461 0.179- 20 2.30 1 2.32 10 2.34
4 0.213 0.563 0.271- 44 0.82 61 1.49
5 0.004 0.239 0.434- 49 1.53 25 2.29 6 2.29 16 2.33
6 0.254 0.239 0.319- 50 1.35 24 2.29 5 2.29 8 2.33
7 0.004 0.312 0.064- 8 2.34 27 2.34 18 2.37
8 0.254 0.312 0.188- 6 2.33 7 2.34 26 2.34 10 2.37
9 0.004 0.389 0.438- 10 2.34 29 2.34 16 2.37 11 2.46
10 0.254 0.389 0.315- 9 2.34 28 2.34 3 2.34 8 2.37
11 0.011 0.467 0.572- 32 2.27 13 2.30 9 2.46
12 0.014 0.555 0.976- 45 0.98 33 2.45 1 2.57 14 2.61
13 0.254 0.466 0.698- 11 2.30 19 2.34 30 2.34
14 0.244 0.564 0.799- 41 0.37 12 2.61 31 2.66
15 0.254 0.239 0.819- 51 1.34 34 2.29 17 2.33
16 0.004 0.312 0.564- 5 2.33 17 2.34 36 2.34 9 2.37
17 0.254 0.312 0.688- 15 2.33 16 2.34 19 2.37
18 0.004 0.389 0.938- 19 2.34 38 2.34 7 2.37 1 2.41
19 0.254 0.389 0.815- 18 2.34 37 2.34 13 2.34 17 2.37
20 0.521 0.471 0.058- 48 1.90 3 2.30 22 2.36 37 2.45
21 0.511 0.537 0.429- 75 1.29
22 0.767 0.461 0.186- 46 1.70 1 2.21 29 2.31 23 2.31 20 2.36
23 0.790 0.543 0.282- 46 1.24 22 2.31
24 0.504 0.239 0.434- 52 1.09 25 2.29 6 2.29
25 0.754 0.239 0.319- 53 1.49 24 2.29 5 2.29 27 2.33
26 0.504 0.312 0.064- 34 2.33 27 2.34 8 2.34 37 2.37
27 0.754 0.312 0.188- 25 2.33 7 2.34 26 2.34 29 2.37
28 0.504 0.389 0.438- 30 2.22 29 2.34 10 2.34
29 0.754 0.389 0.315- 22 2.31 9 2.34 28 2.34 27 2.37
30 0.510 0.448 0.589- 28 2.22 32 2.31 13 2.34
31 0.499 0.570 0.963- 47 0.77 33 2.53 14 2.66
32 0.768 0.467 0.691- 42 1.71 11 2.27 30 2.31 38 2.39 33 2.45
33 0.762 0.538 0.844- 48 1.98 12 2.45 32 2.45 31 2.53
34 0.504 0.239 0.934- 54 1.70 35 2.29 15 2.29 26 2.33
35 0.754 0.239 0.819- 55 1.39 34 2.29 36 2.33
36 0.754 0.312 0.688- 35 2.33 16 2.34 38 2.37
37 0.504 0.389 0.938- 19 2.34 38 2.34 26 2.37 20 2.45
38 0.754 0.389 0.815- 42 2.06 37 2.34 18 2.34 36 2.37 32 2.39
39 0.140 0.685 0.753- 66 0.85 56 1.79 58 2.33
40 0.587 0.717 0.570-
41 0.255 0.561 0.766- 14 0.37
42 0.801 0.405 0.631- 32 1.71 38 2.06
43 0.040 0.595 0.431- 2 0.95
44 0.237 0.592 0.296- 4 0.82
45 0.049 0.588 0.017- 12 0.98
46 0.881 0.518 0.207- 23 1.24 22 1.70
47 0.498 0.599 0.988- 31 0.77
48 0.722 0.477 0.955- 65 0.91 20 1.90 33 1.98
49 0.998 0.203 0.547- 5 1.53
50 0.254 0.197 0.242- 69 0.80 6 1.35
51 0.274 0.192 0.765- 15 1.34
52 0.572 0.203 0.462- 24 1.09
53 0.765 0.193 0.235- 72 0.70 25 1.49
54 0.514 0.190 0.039- 73 0.70 34 1.70
55 0.795 0.188 0.786- 35 1.39
56 0.258 0.708 0.886- 39 1.79
57 0.663 0.743 0.218-
58 0.854 0.674 0.820- 39 2.33
59 0.756 0.793 0.850-
60 0.083 0.586 0.631-
61 0.187 0.598 0.163- 4 1.49
62 0.933 0.598 0.106-
63 0.629 0.670 0.262-
64 0.409 0.606 0.114-
65 0.795 0.450 0.940- 48 0.91
66 0.141 0.695 0.678- 39 0.85
67 0.671 0.902 0.898-
68 0.031 0.142 0.472-
69 0.302 0.179 0.192- 50 0.80
70 0.131 0.185 0.658-
71 0.419 0.187 0.613-
72 0.764 0.165 0.244- 53 0.70
73 0.576 0.184 0.084- 54 0.70
74 0.848 0.181 0.676-
75 0.655 0.558 0.465- 21 1.29
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| The distance between some ions is very small. Please check the |
| nearest-neighbor list in the OUTCAR file. |
| I HOPE YOU KNOW WHAT YOU ARE DOING! |
| |
-----------------------------------------------------------------------------
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 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
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 constrained configuration has the point symmetry C_1 .
Analysis of structural, dynamic, and magnetic symmetry:
=====================================================================
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 overall 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)
0.011419460 0.462993580 0.077722900
0.014049040 0.565153200 0.480932890
0.277895380 0.460599900 0.179290810
0.212763750 0.562785380 0.271102220
0.003830780 0.239340990 0.433749020
0.253830780 0.239340990 0.318763620
0.003830780 0.312258350 0.064366160
0.253830780 0.312258350 0.188146480
0.003830780 0.388762480 0.437978610
0.253830780 0.388762480 0.314534030
0.011036000 0.467157370 0.571975740
0.014451340 0.554562080 0.975890940
0.253695600 0.466342670 0.697602300
0.243628050 0.563818330 0.798804310
0.253830780 0.239340990 0.818763620
0.003830780 0.312258350 0.564366160
0.253830780 0.312258350 0.688146480
0.003830780 0.388762480 0.937978610
0.253830780 0.388762480 0.814534030
0.521201540 0.470890140 0.057622130
0.511034990 0.536736030 0.428661290
0.767373810 0.461346860 0.186198220
0.790369760 0.542503380 0.281652500
0.503830780 0.239340990 0.433749020
0.753830780 0.239340990 0.318763620
0.503830780 0.312258350 0.064366160
0.753830780 0.312258350 0.188146480
0.503830780 0.388762480 0.437978610
0.753830780 0.388762480 0.314534030
0.510442660 0.448244330 0.588536220
0.499464760 0.570007450 0.963419890
0.767583790 0.466792410 0.690561610
0.761544310 0.537743940 0.843796590
0.503830780 0.239340990 0.933749020
0.753830780 0.239340990 0.818763620
0.753830780 0.312258350 0.688146480
0.503830780 0.388762480 0.937978610
0.753830780 0.388762480 0.814534030
0.140048970 0.685456430 0.752694610
0.586538210 0.717453750 0.569817140
0.254765750 0.561359310 0.765912960
0.801451200 0.405215390 0.631207480
0.040289630 0.594950960 0.430521040
0.236759010 0.592498710 0.295705060
0.049305310 0.587515100 0.017079640
0.881454720 0.518164030 0.206698210
0.497711840 0.598540650 0.988130920
0.722032050 0.477153070 0.955359520
0.998477460 0.203214000 0.546760480
0.253673780 0.197244310 0.242491470
0.274475740 0.192251050 0.765003030
0.572414750 0.203478750 0.462081470
0.764978680 0.192743090 0.235440030
0.514210330 0.189755460 0.038928190
0.794728660 0.187512130 0.786492380
0.257627770 0.708014550 0.885594770
0.663178720 0.742669780 0.218307320
0.853879060 0.674376390 0.819959990
0.756148540 0.793187550 0.850393690
0.083147820 0.585702940 0.631398940
0.187132190 0.598200480 0.162790280
0.933230040 0.598485000 0.105738340
0.628702280 0.670327240 0.262088280
0.409261200 0.606200480 0.113866000
0.795213470 0.449708670 0.940074430
0.140873090 0.695332160 0.677822960
0.671340450 0.901985080 0.897867910
0.031302440 0.141880230 0.471894900
0.302006610 0.179201090 0.191953020
0.131454370 0.184827910 0.657632360
0.418825390 0.186786720 0.613477110
0.763787090 0.165238040 0.243912630
0.576036650 0.184049750 0.084171000
0.847869270 0.180597080 0.675636970
0.655161860 0.557906640 0.464787560
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
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 3 1 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.043498497 0.000000000 0.000000000 0.333333333 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
0.043498497 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
0.333333 0.000000 0.000000 2.000000
0.000000 0.000000 0.500000 1.000000
0.333333 0.000000 0.500000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.043498 0.000000 0.000000 2.000000
0.000000 0.000000 0.046137 1.000000
0.043498 0.000000 0.046137 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 225
number of dos NEDOS = 301 number of ions NIONS = 75
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 272160
max r-space proj IRMAX = 1476 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 = 40 15 4 16
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 = 2 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 = 605.4 eV augmentation charge cutoff
NELM = 60; 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
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 35.45 1.00
Ionic Valenz
ZVAL = 4.00 6.00 7.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.99 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 294.0000 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 = 0.11E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 28.04 189.25
Fermi-wavevector in a.u.,A,eV,Ry = 0.849622 1.605553 9.821477 0.721858
Thomas-Fermi vector in A = 1.965472
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
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 78
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 0.167
0.04349850 0.00000000 0.00000000 0.333
0.00000000 0.00000000 0.04613712 0.167
0.04349850 0.00000000 0.04613712 0.333
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.167
0.33333333 0.00000000 0.00000000 0.333
0.00000000 0.00000000 0.50000000 0.167
0.33333333 0.00000000 0.50000000 0.333
position of ions in fractional coordinates (direct lattice)
0.01141946 0.46299358 0.07772290
0.01404904 0.56515320 0.48093289
0.27789538 0.46059990 0.17929081
0.21276375 0.56278538 0.27110222
0.00383078 0.23934099 0.43374902
0.25383078 0.23934099 0.31876362
0.00383078 0.31225835 0.06436616
0.25383078 0.31225835 0.18814648
0.00383078 0.38876248 0.43797861
0.25383078 0.38876248 0.31453403
0.01103600 0.46715737 0.57197574
0.01445134 0.55456208 0.97589094
0.25369560 0.46634267 0.69760230
0.24362805 0.56381833 0.79880431
0.25383078 0.23934099 0.81876362
0.00383078 0.31225835 0.56436616
0.25383078 0.31225835 0.68814648
0.00383078 0.38876248 0.93797861
0.25383078 0.38876248 0.81453403
0.52120154 0.47089014 0.05762213
0.51103499 0.53673603 0.42866129
0.76737381 0.46134686 0.18619822
0.79036976 0.54250338 0.28165250
0.50383078 0.23934099 0.43374902
0.75383078 0.23934099 0.31876362
0.50383078 0.31225835 0.06436616
0.75383078 0.31225835 0.18814648
0.50383078 0.38876248 0.43797861
0.75383078 0.38876248 0.31453403
0.51044266 0.44824433 0.58853622
0.49946476 0.57000745 0.96341989
0.76758379 0.46679241 0.69056161
0.76154431 0.53774394 0.84379659
0.50383078 0.23934099 0.93374902
0.75383078 0.23934099 0.81876362
0.75383078 0.31225835 0.68814648
0.50383078 0.38876248 0.93797861
0.75383078 0.38876248 0.81453403
0.14004897 0.68545643 0.75269461
0.58653821 0.71745375 0.56981714
0.25476575 0.56135931 0.76591296
0.80145120 0.40521539 0.63120748
0.04028963 0.59495096 0.43052104
0.23675901 0.59249871 0.29570506
0.04930531 0.58751510 0.01707964
0.88145472 0.51816403 0.20669821
0.49771184 0.59854065 0.98813092
0.72203205 0.47715307 0.95535952
0.99847746 0.20321400 0.54676048
0.25367378 0.19724431 0.24249147
0.27447574 0.19225105 0.76500303
0.57241475 0.20347875 0.46208147
0.76497868 0.19274309 0.23544003
0.51421033 0.18975546 0.03892819
0.79472866 0.18751213 0.78649238
0.25762777 0.70801455 0.88559477
0.66317872 0.74266978 0.21830732
0.85387906 0.67437639 0.81995999
0.75614854 0.79318755 0.85039369
0.08314782 0.58570294 0.63139894
0.18713219 0.59820048 0.16279028
0.93323004 0.59848500 0.10573834
0.62870228 0.67032724 0.26208828
0.40926120 0.60620048 0.11386600
0.79521347 0.44970867 0.94007443
0.14087309 0.69533216 0.67782296
0.67134045 0.90198508 0.89786791
0.03130244 0.14188023 0.47189490
0.30200661 0.17920109 0.19195302
0.13145437 0.18482791 0.65763236
0.41882539 0.18678672 0.61347711
0.76378709 0.16523804 0.24391263
0.57603665 0.18404975 0.08417100
0.84786927 0.18059708 0.67563697
0.65516186 0.55790664 0.46478756
position of ions in cartesian coordinates (Angst):
0.08750846 11.72586801 0.84230328
0.10765920 14.31318297 5.21199477
2.12954009 11.66524519 1.94302112
1.63042989 14.25321509 2.93800524
0.02935565 6.06159778 4.70065090
1.94513065 6.06159778 3.45452423
0.02935565 7.90831742 0.69755281
1.94513065 7.90831742 2.03899232
0.02935565 9.84587632 4.74648807
1.94513065 9.84587632 3.40868706
0.08456997 11.83132098 6.19864981
0.11074206 14.04495015 10.57598385
1.94409475 11.81068773 7.56009750
1.86694611 14.27937579 8.65685000
1.94513065 6.06159778 8.87315423
0.02935565 7.90831742 6.11618281
1.94513065 7.90831742 7.45762232
0.02935565 9.84587632 10.16511807
1.94513065 9.84587632 8.82731706
3.99401952 11.92585786 0.62446600
3.91611223 13.59348404 4.64551385
5.88046224 11.68416285 2.01787852
6.05668251 13.73954910 3.05234137
3.86090565 6.06159778 4.70065090
5.77668065 6.06159778 3.45452423
3.86090565 7.90831742 0.69755281
5.77668065 7.90831742 2.03899232
3.86090565 9.84587632 4.74648807
5.77668065 9.84587632 3.40868706
3.91157315 11.35232555 6.37812004
3.82744840 14.43612268 10.44083184
5.88207134 11.82207793 7.48379571
5.83579020 13.61901057 9.14444303
3.86090565 6.06159778 10.11928090
5.77668065 6.06159778 8.87315423
5.77668065 7.90831742 7.45762232
3.86090565 9.84587632 10.16511807
5.77668065 9.84587632 8.82731706
1.07320926 17.36000664 8.15714719
4.49470096 18.17037716 6.17525650
1.95229542 14.21709816 8.30039788
6.14160069 10.26256601 6.84055957
0.30874346 15.06784700 4.66566845
1.81430797 15.00574083 3.20463262
0.37783152 14.87952493 0.18509650
6.75467566 13.12312586 2.24004224
3.81401560 15.15876021 10.70863169
5.53300380 12.08447408 10.35347951
7.65143262 5.14663841 5.92538548
1.94392754 4.99544884 2.62794311
2.10333504 4.86898854 8.29053674
4.38647147 5.15334352 5.00769703
5.86210812 4.88145005 2.55152482
3.94044518 4.80578473 0.42187492
6.09008519 4.74896971 8.52342241
1.97422736 17.93131810 9.59742078
5.08200485 18.80900338 2.36585319
6.54336062 17.07939133 8.88611960
5.79444188 20.08842653 9.21593752
0.63717006 14.83362980 6.84263448
1.43401269 15.15014500 1.76420059
7.15143512 15.15735081 1.14591388
4.81780844 16.97684175 2.84031883
3.13620950 15.35275460 1.23399545
6.09380034 11.38941172 10.18783102
1.07952458 17.61012135 7.34574365
5.14454900 22.84385453 9.73042799
0.23987373 3.59328708 5.11404772
2.31430685 4.53848265 2.08024479
1.00734798 4.68098861 7.12693287
3.20950085 4.73059783 6.64841095
5.85297685 4.18485165 2.64334459
4.41422645 4.66128078 0.91218301
6.49730700 4.57383777 7.32205351
5.02057085 14.12965515 5.03702363
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 38281
k-point 2 : 0.3333 0.0000 0.0000 plane waves: 38169
k-point 3 : 0.0000 0.0000 0.5000 plane waves: 38176
k-point 4 : 0.3333 0.0000 0.5000 plane waves: 38178
maximum and minimum number of plane-waves per node : 38281 38169
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 530058. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7051. kBytes
fftplans : 26165. kBytes
grid : 93566. kBytes
one-center: 460. kBytes
wavefun : 372816. 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 294.0000000 magnetization 75.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1392
Maximum index for augmentation-charges 1514 (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 : 3735
total energy-change (2. order) : 0.2598513E+04 (-0.1013188E+05)
number of electron 294.0000000 magnetization 75.0000000
augmentation part 294.0000000 magnetization 75.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 24749.38784558
-Hartree energ DENC = -34747.06606833
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 173.24559743
PAW double counting = 10046.92708312 -9370.43527668
entropy T*S EENTRO = 0.00692230
eigenvalues EBANDS = -816.58852174
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2598.51343958 eV
energy without entropy = 2598.50651728 energy(sigma->0) = 2598.51113215
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 4869
total energy-change (2. order) :-0.2075474E+04 (-0.1979135E+04)
number of electron 294.0000000 magnetization 75.0000000
augmentation part 294.0000000 magnetization 75.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 24749.38784558
-Hartree energ DENC = -34747.06606833
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 173.24559743
PAW double counting = 10046.92708312 -9370.43527668
entropy T*S EENTRO = 0.01484007
eigenvalues EBANDS = -2892.07066218
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 523.03921691 eV
energy without entropy = 523.02437684 energy(sigma->0) = 523.03427022
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 4221
total energy-change (2. order) :-0.3087668E+03 (-0.3034349E+03)
number of electron 294.0000000 magnetization 75.0000000
augmentation part 294.0000000 magnetization 75.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 24749.38784558
-Hartree energ DENC = -34747.06606833
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 173.24559743
PAW double counting = 10046.92708312 -9370.43527668
entropy T*S EENTRO = 0.01524075
eigenvalues EBANDS = -3200.83783032
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 214.27244946 eV
energy without entropy = 214.25720871 energy(sigma->0) = 214.26736921
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 4428
total energy-change (2. order) :-0.9764294E+01 (-0.9719031E+01)
number of electron 294.0000000 magnetization 75.0000000
augmentation part 294.0000000 magnetization 75.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 24749.38784558
-Hartree energ DENC = -34747.06606833
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 173.24559743
PAW double counting = 10046.92708312 -9370.43527668
entropy T*S EENTRO = 0.01398651
eigenvalues EBANDS = -3210.60087009
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 204.50815544 eV
energy without entropy = 204.49416893 energy(sigma->0) = 204.50349327
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 4788
total energy-change (2. order) :-0.2895044E+00 (-0.2892863E+00)
number of electron 294.0000043 magnetization 69.0932710
augmentation part 1.1236115 magnetization 58.0552919
Broyden mixing:
rms(total) = 0.34215E+03 rms(broyden)= 0.34215E+03
rms(prec ) = 0.34216E+03
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 24749.38784558
-Hartree energ DENC = -34747.06606833
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 173.24559743
PAW double counting = 10046.92708312 -9370.43527668
entropy T*S EENTRO = 0.01405558
eigenvalues EBANDS = -3210.89044352
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 204.21865108 eV
energy without entropy = 204.20459550 energy(sigma->0) = 204.21396589
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3879
total energy-change (2. order) : 0.2250692E+03 (-0.4159539E+02)
number of electron 294.0000012 magnetization 60.4679446
augmentation part -1.2936410 magnetization 41.8467209
Broyden mixing:
rms(total) = 0.15611E+03 rms(broyden)= 0.15611E+03
rms(prec ) = 0.15611E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8310
1.8310
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 24749.38784558
-Hartree energ DENC = -35446.15761510
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 281.58343847
PAW double counting = 9244591.35734492 -9243937.51843427
entropy T*S EENTRO = -0.01795446
eigenvalues EBANDS = -2372.38262016
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 429.28786288 eV
energy without entropy = 429.30581734 energy(sigma->0) = 429.29384770
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 4005
total energy-change (2. order) :-0.2965865E+02 (-0.3282476E+02)
number of electron 294.0000012 magnetization 59.4383823
augmentation part -2.7947869 magnetization 39.8201376
Broyden mixing:
rms(total) = 0.29458E+02 rms(broyden)= 0.29457E+02
rms(prec ) = 0.29580E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0975
1.8633 0.3317
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 24749.38784558
-Hartree energ DENC = -35684.11239444
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 285.36183450
PAW double counting = 30533187.26301093-30532551.79121595
entropy T*S EENTRO = 0.00138587
eigenvalues EBANDS = -2149.51710999
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 399.62921441 eV
energy without entropy = 399.62782854 energy(sigma->0) = 399.62875246
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 4590
total energy-change (2. order) :-0.1305344E+04 (-0.1282689E+04)
number of electron 293.9999992 magnetization 58.1028933
augmentation part -2.8810237 magnetization 40.9179112
Broyden mixing:
rms(total) = 0.18872E+02 rms(broyden)= 0.18811E+02
rms(prec ) = 0.18908E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8338
1.8743 0.3136 0.3136
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 24749.38784558
-Hartree energ DENC = -35752.31556302
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 277.20827990
PAW double counting = 31081011.35003115-31080375.61540795
entropy T*S EENTRO = -0.00733047
eigenvalues EBANDS = -3378.75804040
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -905.71432731 eV
energy without entropy = -905.70699684 energy(sigma->0) = -905.71188382
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 4113
total energy-change (2. order) : 0.1336841E+04 (-0.4635230E+03)
number of electron 294.0000015 magnetization 53.6136367
augmentation part -2.4249272 magnetization 29.5011491
Broyden mixing:
rms(total) = 0.14077E+02 rms(broyden)= 0.14025E+02
rms(prec ) = 0.14425E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8871
1.9609 0.7710 0.5605 0.2559
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 24749.38784558
-Hartree energ DENC = -35625.58859149
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 318.82081573
PAW double counting = 31465254.80637666-31464619.65084879
entropy T*S EENTRO = 0.03806482
eigenvalues EBANDS = -2209.72331580
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 431.12620462 eV
energy without entropy = 431.08813980 energy(sigma->0) = 431.11351635
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 4761
total energy-change (2. order) :-0.1074452E+03 (-0.6687138E+02)
number of electron 294.0000020 magnetization 50.4498529
augmentation part -2.7987392 magnetization 31.4066893
Broyden mixing:
rms(total) = 0.11411E+02 rms(broyden)= 0.11375E+02
rms(prec ) = 0.11783E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8467
2.0796 0.9069 0.6325 0.3073 0.3073
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 24749.38784558
-Hartree energ DENC = -35923.26876872
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 278.52911136
PAW double counting = 32774957.24302766-32774320.24056757
entropy T*S EENTRO = 0.00153495
eigenvalues EBANDS = -1981.00701879
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 323.68102237 eV
energy without entropy = 323.67948742 energy(sigma->0) = 323.68051072
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 4599
total energy-change (2. order) : 0.6211962E+02 (-0.1859496E+03)
number of electron 294.0000013 magnetization 48.9117506
augmentation part -2.4174923 magnetization 29.5450975
Broyden mixing:
rms(total) = 0.94696E+01 rms(broyden)= 0.94440E+01
rms(prec ) = 0.96401E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8662
2.2174 1.4113 0.4495 0.4495 0.4159 0.2537
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 24749.38784558
-Hartree energ DENC = -35784.23879087
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 283.21401971
PAW double counting = 34022469.52447325-34021831.92677844
entropy T*S EENTRO = 0.00709812
eigenvalues EBANDS = -2063.20308052
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 385.80064474 eV
energy without entropy = 385.79354663 energy(sigma->0) = 385.79827870
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 4248
total energy-change (2. order) :-0.4577495E+01 (-0.6006845E+01)
number of electron 294.0000013 magnetization 47.1477011
augmentation part -2.1717720 magnetization 31.1083119
Broyden mixing:
rms(total) = 0.52706E+01 rms(broyden)= 0.52685E+01
rms(prec ) = 0.53296E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8062
2.2622 1.3858 0.4932 0.4932 0.4894 0.2597 0.2597
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 24749.38784558
-Hartree energ DENC = -35694.84919802
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 269.94101065
PAW double counting = 33569121.19681901-33568484.67222310
entropy T*S EENTRO = 0.02080292
eigenvalues EBANDS = -2142.83776529
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 381.22314966 eV
energy without entropy = 381.20234674 energy(sigma->0) = 381.21621535
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 4302
total energy-change (2. order) : 0.2840039E+01 (-0.1675776E+01)
number of electron 294.0000014 magnetization 44.9540526
augmentation part -2.1303572 magnetization 29.3699277
Broyden mixing:
rms(total) = 0.58580E+01 rms(broyden)= 0.58578E+01
rms(prec ) = 0.58939E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7893
2.3728 1.2672 0.6106 0.6106 0.4590 0.2657 0.3643 0.3643
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 24749.38784558
-Hartree energ DENC = -35681.10738103
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 268.62303457
PAW double counting = 33864887.81234798-33864251.70767583
entropy T*S EENTRO = -0.01669692
eigenvalues EBANDS = -2151.96414386
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 384.06318840 eV
energy without entropy = 384.07988532 energy(sigma->0) = 384.06875404
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 4140
total energy-change (2. order) :-0.6456158E+00 (-0.1353906E+01)
number of electron 294.0000018 magnetization 43.5491645
augmentation part -2.0121432 magnetization 25.7462737
Broyden mixing:
rms(total) = 0.55460E+01 rms(broyden)= 0.55459E+01
rms(prec ) = 0.57512E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8160
2.6131 1.2669 0.8486 0.8486 0.4177 0.4177 0.3299 0.3299 0.2719
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 24749.38784558
-Hartree energ DENC = -35685.37000253
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 267.60826958
PAW double counting = 34379808.42642753-34379172.51840480
entropy T*S EENTRO = -0.01119272
eigenvalues EBANDS = -2147.14122797
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 383.41757257 eV
energy without entropy = 383.42876529 energy(sigma->0) = 383.42130348
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 4275
total energy-change (2. order) :-0.1428525E+01 (-0.1068112E+02)
number of electron 294.0000009 magnetization 40.9928486
augmentation part -2.2431313 magnetization 24.7589212
Broyden mixing:
rms(total) = 0.22475E+01 rms(broyden)= 0.22474E+01
rms(prec ) = 0.22964E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8205
2.5404 1.3721 1.3721 0.6059 0.6059 0.4484 0.4484 0.2754 0.2754 0.2610
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 24749.38784558
-Hartree energ DENC = -35733.88648761
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 265.68695158
PAW double counting = 34761890.26640802-34761254.37594628
entropy T*S EENTRO = -0.00302886
eigenvalues EBANDS = -2098.12255271
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 381.98904764 eV
energy without entropy = 381.99207650 energy(sigma->0) = 381.99005726
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
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| EEEEEEE RRRRRR RRRRRR OOOOOOO RRRRRR ### ### ### |
| E R R R R O O R R ### ### ### |
| E R R R R O O R R ### ### ### |
| EEEEE RRRRRR RRRRRR O O RRRRRR # # # |
| E R R R R O O R R |
| E R R R R O O R R ### ### ### |
| EEEEEEE R R R R OOOOOOO R R ### ### ### |
| |
| Error EDDDAV: Call to ZHEGV failed. Returncode = 8 1 9 |
| |
| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
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