[Pw_forum] Volume collapses when using vc-relax
Paolo Giannozzi
paolo.giannozzi at uniud.it
Tue Jul 1 10:02:25 CEST 2014
If I correctly decrypt your CIF file, there are two naphthalene
units per unit cell, one at (0,0,0) and one at (1/2,1/2,0) in
crystal axis. Your input contains just one. This seems to be
confirmed by the attached quick test (syntax "1/2+0.118382504"
is accepted for atomic coordinates). You can use xcrysden as
"xcrysden --pwo output-file", "display all coordinates as animation",
then choose "translationally asymmetric unit", to get an idea
of of the cell looks like and how it evolves fduring optimization.
There is a CIF to pw.x input converter: PW/tools/cif2qe.sh,
but it doesn't seem to do a great job in this case.
Paolo
On Mon, 2014-06-30 at 16:09 +0000, Michael Ruggiero wrote:
> Hello everybody,
>
>
>
> After recently attending the QE workshop at Penn State, I have been
> trying to use QE to fully optimize organic structures. I did not have
> any issues trying to fully optimize oxalic acid (a small organic
> molecule) and its related dihydrate. However, I have been trying to
> get naphthalene and durene (aromatic hydrocarbons) to run but have had
> significant issues with decreasing volume with no vdW correction
> implemented. Naphthalene has a published 5 K structure, so any
> decrease in volume is unphysical, and I regularly see an almost 100
> Ang^3 decrease in volume (~30 % decrease).
>
>
>
> Here are all of the things I have tried:
>
> Normconserving, US, and PAW pseudo potentials
>
> Increasing the cutoffs to high values (up to 150/1500 Ry)
>
> Varying the number of k-points
>
> Various GGA functionals (PBE, PBESOL, BLYP)
>
> Using coordinates from a ‘relax’ calculation for ‘vc-relax’
> calculations
>
> Using optimized coordinates to do a ‘vc-relax’ calculation while
> holding volume constant (‘cell_dofree=shape’), and then trying a full
> ‘vc-relax’ calculation
>
>
>
>
>
> I am new to PW and QE, so maybe I am doing something simple
> incorrectly. Any insight would be greatly appreciated. I am attaching
> the INPUT, OUTPUT of the most recent naphthalene BLYP test, and the
> published CIF files for reference.
>
>
>
> Thank you very much in advance,
>
>
>
> Michael Ruggiero
>
> Syracuse University Chemistry
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
--
Paolo Giannozzi, Dept. Chemistry&Physics&Environment,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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&control
prefix='oxalic',
! calculation = 'relax'
calculation = 'vc-relax'
outdir='./tmp'
forc_conv_thr = 1.0D-4
! tprnfor = .true.
/
&system
ibrav= -12, A=7.950450096, B=6.188346678, C=8.665393503, cosAC=-0.600518761, nat=36, ntyp= 2,
ecutwfc = 60.0, ecutrho = 240.00,
! vdw_corr = 'grimme-d2',
! london_s6 = 0.7
/
&electrons
conv_thr = 1.0D-6
mixing_beta = 0.4
/
&ions
/
&cell
/
ATOMIC_SPECIES
C 12.000 C.blyp-mt.UPF
H 1.000 H.blyp-vbc.UPF
ATOMIC_POSITIONS crystal
C 0.118382504 0.000241788 0.344171258
C 0.145546569 0.145255108 0.235603973
C 0.058615845 0.100032508 0.041208236
C 0.083561423 0.245699579 -0.074582991
C 0.002803088 -0.196891728 0.262906760
H 0.186228524 0.036822422 0.493501821
H 0.234520128 0.297660523 0.297822685
H 0.172404952 0.397879830 -0.011588854
H -0.017979036 -0.310597090 0.350009429
C -0.118382504 -0.000241788 -0.344171258
C -0.145546569 -0.145255108 -0.235603973
C -0.058615845 -0.100032508 -0.041208236
C -0.083561423 -0.245699579 0.074582991
C -0.002803088 0.196891728 -0.262906760
H -0.186228524 -0.036822422 -0.493501821
H -0.234520128 -0.297660523 -0.297822685
H -0.172404952 -0.397879830 0.011588854
H 0.017979036 0.310597090 -0.350009429
C 1/2+0.118382504 1/2+0.000241788 0.344171258
C 1/2+0.145546569 1/2+0.145255108 0.235603973
C 1/2+0.058615845 1/2+0.100032508 0.041208236
C 1/2+0.083561423 1/2+0.245699579 -0.074582991
C 1/2+0.002803088 1/2-0.196891728 0.262906760
H 1/2+0.186228524 1/2+0.036822422 0.493501821
H 1/2+0.234520128 1/2+0.297660523 0.297822685
H 1/2+0.172404952 1/2+0.397879830 -0.011588854
H 1/2-0.017979036 1/2-0.310597090 0.350009429
C 1/2-0.118382504 1/2-0.000241788 -0.344171258
C 1/2-0.145546569 1/2-0.145255108 -0.235603973
C 1/2-0.058615845 1/2-0.100032508 -0.041208236
C 1/2-0.083561423 1/2-0.245699579 0.074582991
C 1/2-0.002803088 1/2+0.196891728 -0.262906760
H 1/2-0.186228524 1/2-0.036822422 -0.493501821
H 1/2-0.234520128 1/2-0.297660523 -0.297822685
H 1/2-0.172404952 1/2-0.397879830 0.011588854
H 1/2+0.017979036 1/2+0.310597090 -0.350009429
K_POINTS gamma
# 4 4 4 0 0 0
-------------- next part --------------
Program PWSCF v.5.1 (svn rev. 11056M) starts on 1Jul2014 at 9:46:44
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Parallel version (MPI), running on 1 processors
Waiting for input...
Reading input from standard input
Current dimensions of program PWSCF are:
Max number of different atomic species (ntypx) = 10
Max number of k-points (npk) = 40000
Max angular momentum in pseudopotentials (lmaxx) = 3
gamma-point specific algorithms are used
Subspace diagonalization in iterative solution of the eigenvalue problem:
a serial algorithm will be used
Found symmetry operation: I + ( 0.5000 0.5000 0.0000)
This is a supercell, fractional translations are disabled
G-vector sticks info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Sum 3343 3343 845 144397 144397 18087
Tot 1672 1672 423
bravais-lattice index = -12
lattice parameter (alat) = 15.0242 a.u.
unit-cell volume = 2300.5402 (a.u.)^3
number of atoms/cell = 36
number of atomic types = 2
number of electrons = 96.00
number of Kohn-Sham states= 48
kinetic-energy cutoff = 60.0000 Ry
charge density cutoff = 240.0000 Ry
convergence threshold = 1.0E-06
mixing beta = 0.4000
number of iterations used = 8 plain mixing
Exchange-correlation = SLA LYP B88 BLYP ( 1 3 1 3 0)
nstep = 50
celldm(1)= 15.024173 celldm(2)= 0.778364 celldm(3)= 1.089925
celldm(4)= 0.000000 celldm(5)= -0.600519 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of alat)
a(1) = ( 1.000000 0.000000 0.000000 )
a(2) = ( 0.000000 0.778364 0.000000 )
a(3) = ( -0.654520 0.000000 0.871516 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.000000 0.000000 0.751014 )
b(2) = ( 0.000000 1.284745 0.000000 )
b(3) = ( 0.000000 0.000000 1.147426 )
PseudoPot. # 1 for C read from file:
/home/giannozz/Work/Pseudo/Web/UPF/C.blyp-mt.UPF
MD5 check sum: 9707c83c4328ed89710f741247262d6d
Pseudo is Norm-conserving, Zval = 4.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 279 points, 1 beta functions with:
l(1) = 0
PseudoPot. # 2 for H read from file:
/home/giannozz/Work/Pseudo/Web/UPF/H.blyp-vbc.UPF
MD5 check sum: 64d25ad537c4b939b17faee1147b797b
Pseudo is Norm-conserving, Zval = 1.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 243 points, 0 beta functions with:
atomic species valence mass pseudopotential
C 4.00 12.00000 C ( 1.00)
H 1.00 1.00000 H ( 1.00)
2 Sym. Ops., with inversion, found
Cartesian axes
site n. atom positions (alat units)
1 C tau( 1) = ( -0.1068846 0.0001882 0.2999506 )
2 C tau( 2) = ( -0.0086610 0.1130614 0.2053325 )
3 C tau( 3) = ( 0.0316442 0.0778617 0.0359136 )
4 C tau( 4) = ( 0.1323775 0.1912438 -0.0650002 )
5 C tau( 5) = ( -0.1692747 -0.1532535 0.2291273 )
6 H tau( 6) = ( -0.1367785 0.0286613 0.4300945 )
7 H tau( 7) = ( 0.0395891 0.2316883 0.2595571 )
8 H tau( 8) = ( 0.1799901 0.3096955 -0.0100999 )
9 H tau( 9) = ( -0.2470673 -0.2417577 0.3050387 )
10 C tau( 10) = ( 0.1068846 -0.0001882 -0.2999506 )
11 C tau( 11) = ( 0.0086610 -0.1130614 -0.2053325 )
12 C tau( 12) = ( -0.0316442 -0.0778617 -0.0359136 )
13 C tau( 13) = ( -0.1323775 -0.1912438 0.0650002 )
14 C tau( 14) = ( 0.1692747 0.1532535 -0.2291273 )
15 H tau( 15) = ( 0.1367785 -0.0286613 -0.4300945 )
16 H tau( 16) = ( -0.0395891 -0.2316883 -0.2595571 )
17 H tau( 17) = ( -0.1799901 -0.3096955 0.0100999 )
18 H tau( 18) = ( 0.2470673 0.2417577 -0.3050387 )
19 C tau( 19) = ( 0.3931154 0.3893704 0.2999506 )
20 C tau( 20) = ( 0.4913390 0.5022436 0.2053325 )
21 C tau( 21) = ( 0.5316442 0.4670439 0.0359136 )
22 C tau( 22) = ( 0.6323775 0.5804259 -0.0650002 )
23 C tau( 23) = ( 0.3307253 0.2359287 0.2291273 )
24 H tau( 24) = ( 0.3632215 0.4178434 0.4300945 )
25 H tau( 25) = ( 0.5395891 0.6208705 0.2595571 )
26 H tau( 26) = ( 0.6799901 0.6988776 -0.0100999 )
27 H tau( 27) = ( 0.2529327 0.1474245 0.3050387 )
28 C tau( 28) = ( 0.6068846 0.3889940 -0.2999506 )
29 C tau( 29) = ( 0.5086610 0.2761208 -0.2053325 )
30 C tau( 30) = ( 0.4683558 0.3113204 -0.0359136 )
31 C tau( 31) = ( 0.3676225 0.1979384 0.0650002 )
32 C tau( 32) = ( 0.6692747 0.5424357 -0.2291273 )
33 H tau( 33) = ( 0.6367785 0.3605209 -0.4300945 )
34 H tau( 34) = ( 0.4604109 0.1574938 -0.2595571 )
35 H tau( 35) = ( 0.3200099 0.0794867 0.0100999 )
36 H tau( 36) = ( 0.7470673 0.6309399 -0.3050387 )
number of k points= 1
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000
Dense grid: 72199 G-vectors FFT dimensions: ( 75, 60, 81)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 6.62 Mb ( 9044, 48)
NL pseudopotentials 2.76 Mb ( 9044, 20)
Each V/rho on FFT grid 5.56 Mb ( 364500)
Each G-vector array 0.55 Mb ( 72199)
G-vector shells 0.55 Mb ( 72199)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 13.25 Mb ( 9044, 192)
Each subspace H/S matrix 0.28 Mb ( 192, 192)
Each <psi_i|beta_j> matrix 0.01 Mb ( 20, 48)
Arrays for rho mixing 44.49 Mb ( 364500, 8)
Initial potential from superposition of free atoms
starting charge 95.99883, renormalised to 96.00000
Starting wfc are 96 randomized atomic wfcs
total cpu time spent up to now is 3.4 secs
per-process dynamical memory: 63.2 Mb
Self-consistent Calculation
iteration # 1 ecut= 60.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 2.0
total cpu time spent up to now is 6.6 secs
total energy = -244.87968472 Ry
Harris-Foulkes estimate = -246.59534686 Ry
estimated scf accuracy < 3.99549928 Ry
iteration # 2 ecut= 60.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 4.16E-03, avg # of iterations = 2.0
total cpu time spent up to now is 9.3 secs
total energy = -245.08445385 Ry
Harris-Foulkes estimate = -245.27310313 Ry
estimated scf accuracy < 0.50612310 Ry
iteration # 3 ecut= 60.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 5.27E-04, avg # of iterations = 2.0
total cpu time spent up to now is 12.1 secs
total energy = -245.12869459 Ry
Harris-Foulkes estimate = -245.14772416 Ry
estimated scf accuracy < 0.06985184 Ry
iteration # 4 ecut= 60.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 7.28E-05, avg # of iterations = 2.0
total cpu time spent up to now is 15.0 secs
total energy = -245.13490037 Ry
Harris-Foulkes estimate = -245.13671718 Ry
estimated scf accuracy < 0.00466830 Ry
iteration # 5 ecut= 60.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 4.86E-06, avg # of iterations = 4.0
total cpu time spent up to now is 18.4 secs
total energy = -245.13614720 Ry
Harris-Foulkes estimate = -245.13642564 Ry
estimated scf accuracy < 0.00099059 Ry
iteration # 6 ecut= 60.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.03E-06, avg # of iterations = 4.0
total cpu time spent up to now is 21.6 secs
total energy = -245.13638238 Ry
Harris-Foulkes estimate = -245.13643451 Ry
estimated scf accuracy < 0.00016833 Ry
iteration # 7 ecut= 60.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.75E-07, avg # of iterations = 3.0
total cpu time spent up to now is 24.6 secs
total energy = -245.13641251 Ry
Harris-Foulkes estimate = -245.13641081 Ry
estimated scf accuracy < 0.00000904 Ry
iteration # 8 ecut= 60.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 9.41E-09, avg # of iterations = 4.0
total cpu time spent up to now is 28.1 secs
total energy = -245.13641397 Ry
Harris-Foulkes estimate = -245.13641487 Ry
estimated scf accuracy < 0.00000232 Ry
iteration # 9 ecut= 60.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 2.42E-09, avg # of iterations = 3.0
total cpu time spent up to now is 31.5 secs
total energy = -245.13641458 Ry
Harris-Foulkes estimate = -245.13641503 Ry
estimated scf accuracy < 0.00000109 Ry
iteration # 10 ecut= 60.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.14E-09, avg # of iterations = 2.0
total cpu time spent up to now is 34.4 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 9044 PWs) bands (ev):
-15.3045 -14.6868 -13.9917 -13.4599 -12.8845 -11.9419 -11.7068 -11.6049
-11.4734 -10.7173 -9.1853 -8.7822 -8.4139 -8.2078 -8.1962 -7.7934
-6.2696 -6.2646 -5.9454 -5.8500 -5.6040 -5.2630 -4.9649 -4.6929
-4.5151 -4.1670 -3.6409 -3.6380 -3.5029 -3.3205 -3.1361 -3.0949
-2.7304 -2.3011 -2.1090 -2.0585 -1.9795 -1.9769 -1.9016 -1.5098
-0.9046 -0.6896 -0.4089 0.4713 0.6636 1.0273 1.0546 1.8722
highest occupied level (ev): 1.8722
! total energy = -245.13641480 Ry
Harris-Foulkes estimate = -245.13641480 Ry
estimated scf accuracy < 0.00000003 Ry
The total energy is the sum of the following terms:
one-electron contribution = -204.23507202 Ry
hartree contribution = 134.59989989 Ry
xc contribution = -80.14116228 Ry
ewald contribution = -95.36008039 Ry
convergence has been achieved in 10 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.00169037 0.00177896 -0.02446278
atom 2 type 1 force = -0.03486978 0.00118725 0.02964463
atom 3 type 1 force = -0.02710515 -0.00878255 -0.02644354
atom 4 type 1 force = -0.09709694 0.03169419 -0.00953323
atom 5 type 1 force = 0.03414103 0.01384511 0.05708587
atom 6 type 2 force = 0.00376557 -0.00027924 -0.00568298
atom 7 type 2 force = -0.02322584 -0.02897572 -0.01018250
atom 8 type 2 force = -0.06010683 -0.01985323 -0.03054768
atom 9 type 2 force = 0.03871008 0.02848877 -0.01712686
atom 10 type 1 force = 0.00169037 -0.00177896 0.02446278
atom 11 type 1 force = 0.03486978 -0.00118725 -0.02964463
atom 12 type 1 force = 0.02710515 0.00878255 0.02644354
atom 13 type 1 force = 0.09709694 -0.03169419 0.00953323
atom 14 type 1 force = -0.03414103 -0.01384511 -0.05708587
atom 15 type 2 force = -0.00376557 0.00027924 0.00568298
atom 16 type 2 force = 0.02322584 0.02897572 0.01018250
atom 17 type 2 force = 0.06010683 0.01985323 0.03054768
atom 18 type 2 force = -0.03871008 -0.02848877 0.01712686
atom 19 type 1 force = -0.00156894 0.00180515 -0.02366947
atom 20 type 1 force = -0.03502975 0.00118136 0.02968781
atom 21 type 1 force = -0.02696003 -0.00880528 -0.02654276
atom 22 type 1 force = -0.09691604 0.03173630 -0.00952565
atom 23 type 1 force = 0.03412669 0.01385994 0.05715603
atom 24 type 2 force = 0.00376111 -0.00027535 -0.00566176
atom 25 type 2 force = -0.02322761 -0.02897503 -0.01018261
atom 26 type 2 force = -0.06010543 -0.01985321 -0.03054773
atom 27 type 2 force = 0.03870890 0.02848709 -0.01712289
atom 28 type 1 force = 0.00156894 -0.00180515 0.02366947
atom 29 type 1 force = 0.03502975 -0.00118136 -0.02968781
atom 30 type 1 force = 0.02696003 0.00880528 0.02654276
atom 31 type 1 force = 0.09691604 -0.03173630 0.00952565
atom 32 type 1 force = -0.03412669 -0.01385994 -0.05715603
atom 33 type 2 force = -0.00376111 0.00027535 0.00566176
atom 34 type 2 force = 0.02322761 0.02897503 0.01018261
atom 35 type 2 force = 0.06010543 0.01985321 0.03054773
atom 36 type 2 force = -0.03870890 -0.02848709 0.01712289
Total force = 0.337030 Total SCF correction = 0.000284
entering subroutine stress ...
total stress (Ry/bohr**3) (kbar) P= -14.04
0.00038237 -0.00043178 0.00035776 56.25 -63.52 52.63
-0.00043178 -0.00077968 0.00014533 -63.52 -114.69 21.38
0.00035776 0.00014533 0.00011103 52.63 21.38 16.33
BFGS Geometry Optimization
number of scf cycles = 1
number of bfgs steps = 0
enthalpy new = -245.1364147973 Ry
new trust radius = 0.2165637224 bohr
new conv_thr = 0.0000010000 Ry
new unit-cell volume = 2283.10085 a.u.^3 ( 338.32064 Ang^3 )
CELL_PARAMETERS (alat= 15.02417331)
1.009559361 -0.010794500 0.008944004
-0.008402053 0.763192425 0.002828054
-0.652982307 0.010231722 0.868080735
ATOMIC_POSITIONS (crystal)
C 0.117047172 0.000393911 0.342302986
C 0.144707505 0.145356632 0.237867993
C 0.055489908 0.099281496 0.039188690
C 0.076622170 0.248409809 -0.075311063
C 0.007929048 -0.195707806 0.267266523
H 0.186195083 0.036798544 0.493067800
H 0.232465237 0.295182754 0.297045027
H 0.166877289 0.396182143 -0.013921842
H -0.016258637 -0.308160962 0.348701416
C -0.117047172 -0.000393911 -0.342302986
C -0.144707505 -0.145356632 -0.237867993
C -0.055489908 -0.099281496 -0.039188690
C -0.076622170 -0.248409809 0.075311063
C -0.007929048 0.195707806 -0.267266523
H -0.186195083 -0.036798544 -0.493067800
H -0.232465237 -0.295182754 -0.297045027
H -0.166877289 -0.396182143 0.013921842
H 0.016258637 0.308160962 -0.348701416
C 0.617094910 0.500396150 0.342363573
C 0.644699015 0.645356129 0.237871291
C 0.555494607 0.599279552 0.039181112
C 0.576634591 0.748413410 -0.075310484
C 0.507931601 0.304293462 0.267271881
H 0.686195847 0.536798876 0.493069421
H 0.732465114 0.795182814 0.297045019
H 0.666877379 0.896182145 -0.013921846
H 0.483741483 0.191838895 0.348701719
C 0.382905090 0.499603850 -0.342363573
C 0.355300985 0.354643871 -0.237871291
C 0.444505393 0.400720448 -0.039181112
C 0.423365409 0.251586590 0.075310484
C 0.492068399 0.695706538 -0.267271881
H 0.313804153 0.463201124 -0.493069421
H 0.267534886 0.204817186 -0.297045019
H 0.333122621 0.103817855 0.013921846
H 0.516258517 0.808161105 -0.348701719
Writing output data file oxalic.save
NEW-OLD atomic charge density approx. for the potential
negative rho (up, down): 1.558E-08 0.000E+00
extrapolated charge 95.26672, renormalised to 96.00000
total cpu time spent up to now is 39.5 secs
per-process dynamical memory: 92.4 Mb
Self-consistent Calculation
iteration # 1 ecut= 60.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 9.0
total cpu time spent up to now is 46.2 secs
total energy = -245.20989883 Ry
Harris-Foulkes estimate = -246.53909736 Ry
estimated scf accuracy < 0.05237418 Ry
iteration # 2 ecut= 60.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 5.46E-05, avg # of iterations = 4.0
total cpu time spent up to now is 49.6 secs
total energy = -245.23219439 Ry
Harris-Foulkes estimate = -245.23788478 Ry
estimated scf accuracy < 0.02007324 Ry
iteration # 3 ecut= 60.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 2.09E-05, avg # of iterations = 4.0
total cpu time spent up to now is 52.5 secs
total energy = -245.23616479 Ry
Harris-Foulkes estimate = -245.23430117 Ry
estimated scf accuracy < 0.00320797 Ry
iteration # 4 ecut= 60.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 3.34E-06, avg # of iterations = 3.0
total cpu time spent up to now is 55.7 secs
total energy = -245.23769216 Ry
Harris-Foulkes estimate = -245.23697030 Ry
estimated scf accuracy < 0.00046807 Ry
iteration # 5 ecut= 60.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 4.88E-07, avg # of iterations = 4.0
total cpu time spent up to now is 59.0 secs
total energy = -245.23792459 Ry
Harris-Foulkes estimate = -245.23779849 Ry
estimated scf accuracy < 0.00004273 Ry
iteration # 6 ecut= 60.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 4.45E-08, avg # of iterations = 4.0
total cpu time spent up to now is 62.5 secs
total energy = -245.23795580 Ry
Harris-Foulkes estimate = -245.23794138 Ry
estimated scf accuracy < 0.00003260 Ry
iteration # 7 ecut= 60.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 3.40E-08, avg # of iterations = 4.0
total cpu time spent up to now is 65.8 secs
total energy = -245.23796326 Ry
Harris-Foulkes estimate = -245.23796309 Ry
estimated scf accuracy < 0.00000136 Ry
iteration # 8 ecut= 60.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.42E-09, avg # of iterations = 4.0
total cpu time spent up to now is 68.9 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 9044 PWs) bands (ev):
-15.3936 -14.9208 -13.9577 -13.7073 -12.9451 -11.9449 -11.9199 -11.7874
-11.2477 -10.9249 -9.3164 -8.6615 -8.6206 -8.5144 -8.1304 -7.9983
-6.4159 -6.3153 -6.1222 -5.8373 -5.6488 -5.3399 -4.8745 -4.7095
-4.4990 -4.3975 -3.5760 -3.5683 -3.5222 -3.5174 -3.2199 -3.0441
-2.8318 -2.4403 -2.3957 -2.2439 -2.0571 -2.0530 -1.5819 -1.3313
-1.1146 -0.7718 -0.6041 0.3015 0.5186 0.8782 1.1509 1.6673
highest occupied level (ev): 1.6673
! total energy = -245.23796367 Ry
Harris-Foulkes estimate = -245.23796369 Ry
estimated scf accuracy < 0.00000011 Ry
The total energy is the sum of the following terms:
one-electron contribution = -209.46420948 Ry
hartree contribution = 137.32002587 Ry
xc contribution = -80.73876717 Ry
ewald contribution = -92.35501290 Ry
convergence has been achieved in 8 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.02167107 0.00881978 0.06286108
atom 2 type 1 force = 0.00804496 0.01293026 -0.06140392
atom 3 type 1 force = -0.02774795 0.02926748 0.04006762
atom 4 type 1 force = -0.04293954 0.00486352 -0.08160079
atom 5 type 1 force = 0.04170633 -0.02939314 -0.06218471
atom 6 type 2 force = 0.00349719 -0.00257163 -0.01332312
atom 7 type 2 force = -0.00446247 0.00978376 0.00437939
atom 8 type 2 force = -0.03341562 0.01768254 -0.01090946
atom 9 type 2 force = 0.00270477 -0.01029107 0.01642405
atom 10 type 1 force = 0.02167107 -0.00881978 -0.06286108
atom 11 type 1 force = -0.00804496 -0.01293026 0.06140392
atom 12 type 1 force = 0.02774795 -0.02926748 -0.04006762
atom 13 type 1 force = 0.04293954 -0.00486352 0.08160079
atom 14 type 1 force = -0.04170633 0.02939314 0.06218471
atom 15 type 2 force = -0.00349719 0.00257163 0.01332312
atom 16 type 2 force = 0.00446247 -0.00978376 -0.00437939
atom 17 type 2 force = 0.03341562 -0.01768254 0.01090946
atom 18 type 2 force = -0.00270477 0.01029107 -0.01642405
atom 19 type 1 force = -0.02158874 0.00862287 0.06217543
atom 20 type 1 force = 0.00788779 0.01284335 -0.06121190
atom 21 type 1 force = -0.02789108 0.02931536 0.03971744
atom 22 type 1 force = -0.04299551 0.00488106 -0.08168178
atom 23 type 1 force = 0.04163564 -0.02923475 -0.06199692
atom 24 type 2 force = 0.00343061 -0.00248829 -0.01290018
atom 25 type 2 force = -0.00447391 0.00977606 0.00436150
atom 26 type 2 force = -0.03336509 0.01773979 -0.01088741
atom 27 type 2 force = 0.00268728 -0.01032820 0.01644239
atom 28 type 1 force = 0.02158874 -0.00862287 -0.06217543
atom 29 type 1 force = -0.00788779 -0.01284335 0.06121190
atom 30 type 1 force = 0.02789108 -0.02931536 -0.03971744
atom 31 type 1 force = 0.04299551 -0.00488106 0.08168178
atom 32 type 1 force = -0.04163564 0.02923475 0.06199692
atom 33 type 2 force = -0.00343061 0.00248829 0.01290018
atom 34 type 2 force = 0.00447391 -0.00977606 -0.00436150
atom 35 type 2 force = 0.03336509 -0.01773979 0.01088741
atom 36 type 2 force = -0.00268728 0.01032820 -0.01644239
Total force = 0.340038 Total SCF correction = 0.000464
entering subroutine stress ...
total stress (Ry/bohr**3) (kbar) P= 39.64
0.00059928 0.00020715 0.00021044 88.16 30.47 30.96
0.00020715 0.00019311 0.00000620 30.47 28.41 0.91
0.00021044 0.00000620 0.00001612 30.96 0.91 2.37
number of scf cycles = 2
number of bfgs steps = 1
enthalpy old = -245.1364147973 Ry
enthalpy new = -245.2379636721 Ry
CASE: enthalpy_new < enthalpy_old
new trust radius = 0.2405657510 bohr
new conv_thr = 0.0000010000 Ry
new unit-cell volume = 2314.26104 a.u.^3 ( 342.93810 Ang^3 )
CELL_PARAMETERS (alat= 15.02417331)
1.031932688 -0.013980709 0.021141749
-0.010690956 0.755287805 0.005195718
-0.657097274 0.014859655 0.862289877
ATOMIC_POSITIONS (crystal)
C 0.117748980 0.001301655 0.345715295
C 0.141443210 0.146507329 0.234873322
C 0.053199563 0.101222421 0.040716003
C 0.064083937 0.250945914 -0.082238337
C 0.011595393 -0.197342645 0.265853038
H 0.185725415 0.036554012 0.491697929
H 0.230780527 0.294091972 0.296779568
H 0.159716307 0.396391582 -0.016601558
H -0.013885126 -0.307137481 0.348957393
C -0.117748980 -0.001301655 -0.345715295
C -0.141443210 -0.146507329 -0.234873322
C -0.053199563 -0.101222421 -0.040716003
C -0.064083937 -0.250945914 0.082238337
C -0.011595393 0.197342645 -0.265853038
H -0.185725415 -0.036554012 -0.491697929
H -0.230780527 -0.294091972 -0.296779568
H -0.159716307 -0.396391582 0.016601558
H 0.013885126 0.307137481 -0.348957393
C 0.617804364 0.501288613 0.345769807
C 0.641427260 0.646499257 0.234893953
C 0.553180082 0.601223055 0.040675268
C 0.564098011 0.750953833 -0.082243626
C 0.511604652 0.302673192 0.265877134
H 0.685743901 0.536561880 0.491733610
H 0.730778609 0.794091428 0.296778155
H 0.659721033 0.896396410 -0.016599803
H 0.486114852 0.192859131 0.348959334
C 0.382195636 0.498711387 -0.345769807
C 0.358572740 0.353500743 -0.234893953
C 0.446819918 0.398776945 -0.040675268
C 0.435901989 0.249046167 0.082243626
C 0.488395348 0.697326808 -0.265877134
H 0.314256099 0.463438120 -0.491733610
H 0.269221391 0.205908572 -0.296778155
H 0.340278967 0.103603590 0.016599803
H 0.513885148 0.807140869 -0.348959334
Writing output data file oxalic.save
NEW-OLD atomic charge density approx. for the potential
negative rho (up, down): 1.163E-05 0.000E+00
extrapolated charge 97.29257, renormalised to 96.00000
total cpu time spent up to now is 73.9 secs
per-process dynamical memory: 117.1 Mb
Self-consistent Calculation
iteration # 1 ecut= 60.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 8.0
total cpu time spent up to now is 80.6 secs
total energy = -245.26736198 Ry
Harris-Foulkes estimate = -243.00891659 Ry
estimated scf accuracy < 0.06337995 Ry
iteration # 2 ecut= 60.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 6.60E-05, avg # of iterations = 4.0
total cpu time spent up to now is 84.4 secs
total energy = -245.31922380 Ry
Harris-Foulkes estimate = -245.33633374 Ry
estimated scf accuracy < 0.06309143 Ry
iteration # 3 ecut= 60.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 6.57E-05, avg # of iterations = 2.0
total cpu time spent up to now is 86.9 secs
total energy = -245.31737281 Ry
Harris-Foulkes estimate = -245.32254133 Ry
estimated scf accuracy < 0.01760770 Ry
iteration # 4 ecut= 60.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.83E-05, avg # of iterations = 4.0
total cpu time spent up to now is 90.2 secs
total energy = -245.32240645 Ry
Harris-Foulkes estimate = -245.32371326 Ry
estimated scf accuracy < 0.00374957 Ry
iteration # 5 ecut= 60.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 3.91E-06, avg # of iterations = 4.0
total cpu time spent up to now is 93.4 secs
total energy = -245.32404329 Ry
Harris-Foulkes estimate = -245.32349770 Ry
estimated scf accuracy < 0.00049153 Ry
iteration # 6 ecut= 60.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 5.12E-07, avg # of iterations = 4.0
total cpu time spent up to now is 96.5 secs
total energy = -245.32428960 Ry
Harris-Foulkes estimate = -245.32414411 Ry
estimated scf accuracy < 0.00006015 Ry
iteration # 7 ecut= 60.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 6.27E-08, avg # of iterations = 4.0
total cpu time spent up to now is 99.7 secs
total energy = -245.32431343 Ry
Harris-Foulkes estimate = -245.32430115 Ry
estimated scf accuracy < 0.00000468 Ry
iteration # 8 ecut= 60.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 4.88E-09, avg # of iterations = 4.0
total cpu time spent up to now is 102.7 secs
total energy = -245.32431257 Ry
Harris-Foulkes estimate = -245.32431448 Ry
estimated scf accuracy < 0.00000621 Ry
iteration # 9 ecut= 60.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 4.88E-09, avg # of iterations = 4.0
total cpu time spent up to now is 105.9 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 9044 PWs) bands (ev):
-15.5024 -15.1537 -14.0650 -13.9081 -12.9710 -12.2392 -12.0072 -11.9091
-11.3454 -11.1420 -9.2766 -8.8824 -8.6319 -8.5643 -8.5128 -8.1405
-6.5083 -6.2502 -6.2349 -6.0929 -6.0162 -5.5925 -4.7629 -4.7117
-4.6404 -4.3747 -3.7896 -3.7778 -3.6013 -3.5432 -3.3358 -3.1057
-2.9712 -2.6549 -2.4402 -2.2417 -2.1920 -2.0672 -2.0161 -1.6401
-1.0468 -0.9010 -0.7867 0.2624 0.2763 0.4632 1.0275 1.2763
highest occupied level (ev): 1.2763
! total energy = -245.32431392 Ry
Harris-Foulkes estimate = -245.32431408 Ry
estimated scf accuracy < 0.00000029 Ry
The total energy is the sum of the following terms:
one-electron contribution = -213.63165469 Ry
hartree contribution = 139.02768817 Ry
xc contribution = -80.92384194 Ry
ewald contribution = -89.79650546 Ry
convergence has been achieved in 9 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.01163288 0.00362545 -0.02269920
atom 2 type 1 force = -0.01147493 0.00596285 0.00164652
atom 3 type 1 force = -0.00667143 0.01237065 -0.03349576
atom 4 type 1 force = -0.01478596 0.02760343 0.02339624
atom 5 type 1 force = 0.00967238 -0.00854314 0.02109770
atom 6 type 2 force = -0.00946579 0.00515189 0.03078442
atom 7 type 2 force = 0.00313213 0.02019243 -0.00028941
atom 8 type 2 force = -0.02309987 0.01288548 -0.01670823
atom 9 type 2 force = -0.00185675 -0.01881463 0.01439822
atom 10 type 1 force = -0.01163288 -0.00362545 0.02269920
atom 11 type 1 force = 0.01147493 -0.00596285 -0.00164652
atom 12 type 1 force = 0.00667143 -0.01237065 0.03349576
atom 13 type 1 force = 0.01478596 -0.02760343 -0.02339624
atom 14 type 1 force = -0.00967238 0.00854314 -0.02109770
atom 15 type 2 force = 0.00946579 -0.00515189 -0.03078442
atom 16 type 2 force = -0.00313213 -0.02019243 0.00028941
atom 17 type 2 force = 0.02309987 -0.01288548 0.01670823
atom 18 type 2 force = 0.00185675 0.01881463 -0.01439822
atom 19 type 1 force = 0.01175861 0.00349984 -0.02309335
atom 20 type 1 force = -0.01121960 0.00573503 0.00116253
atom 21 type 1 force = -0.00717328 0.01248465 -0.03242431
atom 22 type 1 force = -0.01485656 0.02741691 0.02305010
atom 23 type 1 force = 0.00989282 -0.00875938 0.02069640
atom 24 type 2 force = -0.00944587 0.00514867 0.03086311
atom 25 type 2 force = 0.00307485 0.02012848 -0.00029805
atom 26 type 2 force = -0.02305905 0.01289953 -0.01670652
atom 27 type 2 force = -0.00188553 -0.01882212 0.01445096
atom 28 type 1 force = -0.01175861 -0.00349984 0.02309335
atom 29 type 1 force = 0.01121960 -0.00573503 -0.00116253
atom 30 type 1 force = 0.00717328 -0.01248465 0.03242431
atom 31 type 1 force = 0.01485656 -0.02741691 -0.02305010
atom 32 type 1 force = -0.00989282 0.00875938 -0.02069640
atom 33 type 2 force = 0.00944587 -0.00514867 -0.03086311
atom 34 type 2 force = -0.00307485 -0.02012848 0.00029805
atom 35 type 2 force = 0.02305905 -0.01289953 0.01670652
atom 36 type 2 force = 0.00188553 0.01882212 -0.01445096
Total force = 0.170610 Total SCF correction = 0.001154
entering subroutine stress ...
total stress (Ry/bohr**3) (kbar) P= 51.94
0.00041138 0.00025143 -0.00000134 60.52 36.99 -0.20
0.00025143 0.00028816 0.00008283 36.99 42.39 12.18
-0.00000134 0.00008283 0.00035967 -0.20 12.18 52.91
number of scf cycles = 3
number of bfgs steps = 2
enthalpy old = -245.2379636721 Ry
enthalpy new = -245.3243139174 Ry
CASE: enthalpy_new < enthalpy_old
new trust radius = 0.2423234758 bohr
new conv_thr = 0.0000010000 Ry
new unit-cell volume = 2400.53696 a.u.^3 ( 355.72287 Ang^3 )
CELL_PARAMETERS (alat= 15.02417331)
1.056443363 -0.009438288 0.028261030
-0.006628734 0.756566287 0.008547603
-0.667093249 0.015389584 0.867944490
ATOMIC_POSITIONS (crystal)
C 0.117623912 0.002123635 0.345489488
C 0.138771482 0.147727173 0.233518053
C 0.049205338 0.103392449 0.038470401
C 0.056889948 0.255180101 -0.084054147
C 0.015993099 -0.198963447 0.267249863
H 0.186523086 0.036938616 0.493597545
H 0.229927311 0.295223702 0.296570216
H 0.152559125 0.397625322 -0.019737745
H -0.011745567 -0.308171195 0.350251658
C -0.117623912 -0.002123635 -0.345489488
C -0.138771482 -0.147727173 -0.233518053
C -0.049205338 -0.103392449 -0.038470401
C -0.056889948 -0.255180101 0.084054147
C -0.015993099 0.198963447 -0.267249863
H -0.186523086 -0.036938616 -0.493597545
H -0.229927311 -0.295223702 -0.296570216
H -0.152559125 -0.397625322 0.019737745
H 0.011745567 0.308171195 -0.350251658
C 0.617673762 0.502090049 0.345510624
C 0.638742775 0.647692684 0.233506372
C 0.549196067 0.603406522 0.038503938
C 0.556879925 0.755172856 -0.084093175
C 0.516000256 0.301039446 0.267249751
H 0.686557579 0.536950362 0.493658964
H 0.729919376 0.795216849 0.296567133
H 0.652569742 0.897634075 -0.019734793
H 0.488255165 0.191822990 0.350259082
C 0.382326238 0.497909951 -0.345510624
C 0.361257225 0.352307316 -0.233506372
C 0.450803933 0.396593478 -0.038503938
C 0.443120075 0.244827144 0.084093175
C 0.483999744 0.698960554 -0.267249751
H 0.313442421 0.463049638 -0.493658964
H 0.270080624 0.204783151 -0.296567133
H 0.347430258 0.102365925 0.019734793
H 0.511744835 0.808177010 -0.350259082
Writing output data file oxalic.save
NEW-OLD atomic charge density approx. for the potential
negative rho (up, down): 4.423E-06 0.000E+00
extrapolated charge 99.45022, renormalised to 96.00000
total cpu time spent up to now is 110.9 secs
per-process dynamical memory: 92.4 Mb
Self-consistent Calculation
iteration # 1 ecut= 60.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 8.0
total cpu time spent up to now is 117.6 secs
total energy = -244.92199980 Ry
Harris-Foulkes estimate = -239.28262593 Ry
estimated scf accuracy < 0.40655872 Ry
iteration # 2 ecut= 60.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 4.23E-04, avg # of iterations = 4.0
total cpu time spent up to now is 121.5 secs
total energy = -245.36932675 Ry
Harris-Foulkes estimate = -245.50423267 Ry
estimated scf accuracy < 0.44602406 Ry
iteration # 3 ecut= 60.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 4.23E-04, avg # of iterations = 2.0
total cpu time spent up to now is 124.0 secs
total energy = -245.35432399 Ry
Harris-Foulkes estimate = -245.39376560 Ry
estimated scf accuracy < 0.11443694 Ry
iteration # 4 ecut= 60.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.19E-04, avg # of iterations = 3.0
total cpu time spent up to now is 127.1 secs
total energy = -245.37318528 Ry
Harris-Foulkes estimate = -245.37180388 Ry
estimated scf accuracy < 0.01103036 Ry
iteration # 5 ecut= 60.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.15E-05, avg # of iterations = 4.0
total cpu time spent up to now is 130.2 secs
total energy = -245.36626505 Ry
Harris-Foulkes estimate = -245.37541006 Ry
estimated scf accuracy < 0.02238901 Ry
iteration # 6 ecut= 60.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.15E-05, avg # of iterations = 4.0
total cpu time spent up to now is 133.5 secs
total energy = -245.37012204 Ry
Harris-Foulkes estimate = -245.37011173 Ry
estimated scf accuracy < 0.00054697 Ry
iteration # 7 ecut= 60.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 5.70E-07, avg # of iterations = 4.0
total cpu time spent up to now is 137.2 secs
total energy = -245.37054343 Ry
Harris-Foulkes estimate = -245.37054732 Ry
estimated scf accuracy < 0.00043358 Ry
iteration # 8 ecut= 60.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 4.52E-07, avg # of iterations = 1.0
total cpu time spent up to now is 139.6 secs
total energy = -245.37047507 Ry
Harris-Foulkes estimate = -245.37055416 Ry
estimated scf accuracy < 0.00026023 Ry
iteration # 9 ecut= 60.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 2.71E-07, avg # of iterations = 3.0
total cpu time spent up to now is 142.6 secs
total energy = -245.37050850 Ry
Harris-Foulkes estimate = -245.37051325 Ry
estimated scf accuracy < 0.00001441 Ry
iteration # 10 ecut= 60.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.50E-08, avg # of iterations = 3.0
total cpu time spent up to now is 145.7 secs
total energy = -245.37051176 Ry
Harris-Foulkes estimate = -245.37051200 Ry
estimated scf accuracy < 0.00000258 Ry
iteration # 11 ecut= 60.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 2.69E-09, avg # of iterations = 3.0
total cpu time spent up to now is 148.5 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 9044 PWs) bands (ev):
-15.5134 -15.2431 -14.0928 -13.9612 -13.0068 -12.4537 -12.1139 -11.9709
-11.4141 -11.2991 -9.3244 -8.9640 -8.7855 -8.6553 -8.6196 -8.3154
-6.5907 -6.3111 -6.2895 -6.2567 -6.1023 -5.6969 -4.9015 -4.8313
-4.8026 -4.4686 -3.9137 -3.8712 -3.7572 -3.7334 -3.4174 -3.2893
-3.0666 -2.9276 -2.6236 -2.4375 -2.3089 -2.1712 -2.1499 -1.8094
-1.2347 -1.1957 -0.9674 -0.1672 0.0825 0.3161 0.8340 0.9425
highest occupied level (ev): 0.9425
! total energy = -245.37051164 Ry
Harris-Foulkes estimate = -245.37051204 Ry
estimated scf accuracy < 0.00000052 Ry
The total energy is the sum of the following terms:
one-electron contribution = -212.66287467 Ry
hartree contribution = 137.68213654 Ry
xc contribution = -80.35963902 Ry
ewald contribution = -90.03013449 Ry
convergence has been achieved in 11 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.00979731 -0.00490673 -0.01295857
atom 2 type 1 force = -0.00245692 0.01127175 0.00169357
atom 3 type 1 force = -0.00769163 0.00133853 -0.01038246
atom 4 type 1 force = 0.00969639 0.00107047 -0.00106723
atom 5 type 1 force = 0.00127999 -0.00786588 0.00975881
atom 6 type 2 force = -0.00273276 -0.00216772 -0.00314694
atom 7 type 2 force = -0.00681885 -0.00164916 -0.01452739
atom 8 type 2 force = -0.01860391 0.01269545 -0.01301682
atom 9 type 2 force = 0.01188988 -0.00515910 0.00285900
atom 10 type 1 force = -0.00979731 0.00490673 0.01295857
atom 11 type 1 force = 0.00245692 -0.01127175 -0.00169357
atom 12 type 1 force = 0.00769163 -0.00133853 0.01038246
atom 13 type 1 force = -0.00969639 -0.00107047 0.00106723
atom 14 type 1 force = -0.00127999 0.00786588 -0.00975881
atom 15 type 2 force = 0.00273276 0.00216772 0.00314694
atom 16 type 2 force = 0.00681885 0.00164916 0.01452739
atom 17 type 2 force = 0.01860391 -0.01269545 0.01301682
atom 18 type 2 force = -0.01188988 0.00515910 -0.00285900
atom 19 type 1 force = 0.00954145 -0.00503700 -0.01251186
atom 20 type 1 force = -0.00231914 0.01135956 0.00188643
atom 21 type 1 force = -0.00738315 0.00127709 -0.01140532
atom 22 type 1 force = 0.00952616 0.00123699 -0.00004427
atom 23 type 1 force = 0.00109420 -0.00799749 0.01022270
atom 24 type 2 force = -0.00257588 -0.00230282 -0.00363306
atom 25 type 2 force = -0.00693978 -0.00185239 -0.01463474
atom 26 type 2 force = -0.01866514 0.01251908 -0.01318263
atom 27 type 2 force = 0.01197238 -0.00507231 0.00278645
atom 28 type 1 force = -0.00954145 0.00503700 0.01251186
atom 29 type 1 force = 0.00231914 -0.01135956 -0.00188643
atom 30 type 1 force = 0.00738315 -0.00127709 0.01140532
atom 31 type 1 force = -0.00952616 -0.00123699 0.00004427
atom 32 type 1 force = -0.00109420 0.00799749 -0.01022270
atom 33 type 2 force = 0.00257588 0.00230282 0.00363306
atom 34 type 2 force = 0.00693978 0.00185239 0.01463474
atom 35 type 2 force = 0.01866514 -0.01251908 0.01318263
atom 36 type 2 force = -0.01197238 0.00507231 -0.00278645
Total force = 0.089316 Total SCF correction = 0.001451
entering subroutine stress ...
total stress (Ry/bohr**3) (kbar) P= -6.62
0.00009102 0.00010573 0.00002734 13.39 15.55 4.02
0.00010573 -0.00005796 -0.00004996 15.55 -8.53 -7.35
0.00002734 -0.00004996 -0.00016800 4.02 -7.35 -24.71
number of scf cycles = 4
number of bfgs steps = 3
enthalpy old = -245.3243139174 Ry
enthalpy new = -245.3705116410 Ry
CASE: enthalpy_new < enthalpy_old
new trust radius = 0.1362211040 bohr
new conv_thr = 0.0000010000 Ry
new unit-cell volume = 2419.41247 a.u.^3 ( 358.51993 Ang^3 )
CELL_PARAMETERS (alat= 15.02417331)
1.069630554 -0.005377023 0.033058118
-0.003073921 0.754279302 0.008671397
-0.671788340 0.012724829 0.863608492
ATOMIC_POSITIONS (crystal)
C 0.117681380 0.001964490 0.344611733
C 0.137425725 0.149402736 0.232923938
C 0.046306258 0.104418605 0.036945028
C 0.053801087 0.256923433 -0.085573867
C 0.018612055 -0.200441279 0.268482547
H 0.186258774 0.036800445 0.493681383
H 0.227879881 0.295212932 0.295052745
H 0.146910865 0.399302941 -0.022343568
H -0.009534367 -0.308854849 0.350957522
C -0.117681380 -0.001964490 -0.344611733
C -0.137425725 -0.149402736 -0.232923938
C -0.046306258 -0.104418605 -0.036945028
C -0.053801087 -0.256923433 0.085573867
C -0.018612055 0.200441279 -0.268482547
H -0.186258774 -0.036800445 -0.493681383
H -0.227879881 -0.295212932 -0.295052745
H -0.146910865 -0.399302941 0.022343568
H 0.009534367 0.308854849 -0.350957522
C 0.617737625 0.501910175 0.344664768
C 0.637416763 0.649368363 0.232923631
C 0.546257895 0.604429301 0.036899615
C 0.553835518 0.756930580 -0.085526274
C 0.518633196 0.299546805 0.268521330
H 0.686282696 0.536799799 0.493708740
H 0.727852269 0.795183275 0.295038189
H 0.646907707 0.899295309 -0.022356228
H 0.490469142 0.191146911 0.350960182
C 0.382262375 0.498089825 -0.344664768
C 0.362583237 0.350631637 -0.232923631
C 0.453742105 0.395570699 -0.036899615
C 0.446164482 0.243069420 0.085526274
C 0.481366804 0.700453195 -0.268521330
H 0.313717304 0.463200201 -0.493708740
H 0.272147731 0.204816725 -0.295038189
H 0.353092293 0.100704691 0.022356228
H 0.509530858 0.808853089 -0.350960182
Writing output data file oxalic.save
NEW-OLD atomic charge density approx. for the potential
extrapolated charge 96.74895, renormalised to 96.00000
total cpu time spent up to now is 153.6 secs
per-process dynamical memory: 92.4 Mb
Self-consistent Calculation
iteration # 1 ecut= 60.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 7.0
total cpu time spent up to now is 159.3 secs
total energy = -245.36678438 Ry
Harris-Foulkes estimate = -244.04757859 Ry
estimated scf accuracy < 0.01806739 Ry
iteration # 2 ecut= 60.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.88E-05, avg # of iterations = 4.0
total cpu time spent up to now is 163.4 secs
total energy = -245.38418658 Ry
Harris-Foulkes estimate = -245.38922706 Ry
estimated scf accuracy < 0.01955894 Ry
iteration # 3 ecut= 60.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.88E-05, avg # of iterations = 2.0
total cpu time spent up to now is 166.0 secs
total energy = -245.38388854 Ry
Harris-Foulkes estimate = -245.38522622 Ry
estimated scf accuracy < 0.00525080 Ry
iteration # 4 ecut= 60.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 5.47E-06, avg # of iterations = 4.0
total cpu time spent up to now is 169.2 secs
total energy = -245.38531481 Ry
Harris-Foulkes estimate = -245.38545254 Ry
estimated scf accuracy < 0.00058813 Ry
iteration # 5 ecut= 60.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 6.13E-07, avg # of iterations = 4.0
total cpu time spent up to now is 172.7 secs
total energy = -245.38557082 Ry
Harris-Foulkes estimate = -245.38564453 Ry
estimated scf accuracy < 0.00045561 Ry
iteration # 6 ecut= 60.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 4.75E-07, avg # of iterations = 4.0
total cpu time spent up to now is 175.9 secs
total energy = -245.38570310 Ry
Harris-Foulkes estimate = -245.38567890 Ry
estimated scf accuracy < 0.00002718 Ry
iteration # 7 ecut= 60.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 2.83E-08, avg # of iterations = 2.0
total cpu time spent up to now is 178.6 secs
total energy = -245.38570027 Ry
Harris-Foulkes estimate = -245.38570610 Ry
estimated scf accuracy < 0.00002049 Ry
iteration # 8 ecut= 60.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 2.13E-08, avg # of iterations = 2.0
total cpu time spent up to now is 181.4 secs
total energy = -245.38570046 Ry
Harris-Foulkes estimate = -245.38570195 Ry
estimated scf accuracy < 0.00000347 Ry
iteration # 9 ecut= 60.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 3.61E-09, avg # of iterations = 4.0
total cpu time spent up to now is 184.5 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 9044 PWs) bands (ev):
-15.5462 -15.3099 -14.1348 -14.0021 -13.0162 -12.5478 -12.1229 -12.0000
-11.4932 -11.3591 -9.3293 -9.0011 -8.8267 -8.6945 -8.6916 -8.4419
-6.6731 -6.3641 -6.2917 -6.2881 -6.1025 -5.7405 -4.9714 -4.8944
-4.8423 -4.5557 -3.9123 -3.8788 -3.8693 -3.8219 -3.3920 -3.3649
-3.1357 -3.0389 -2.6546 -2.5676 -2.3684 -2.1734 -2.1399 -1.8134
-1.3828 -1.2524 -1.0007 -0.3224 0.0400 0.2857 0.7726 0.8436
highest occupied level (ev): 0.8436
! total energy = -245.38570120 Ry
Harris-Foulkes estimate = -245.38570199 Ry
estimated scf accuracy < 0.00000091 Ry
The total energy is the sum of the following terms:
one-electron contribution = -213.29631532 Ry
hartree contribution = 137.80952994 Ry
xc contribution = -80.35390279 Ry
ewald contribution = -89.54501304 Ry
convergence has been achieved in 9 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.00745886 0.00110439 0.00193287
atom 2 type 1 force = -0.00773912 -0.00519877 -0.00531267
atom 3 type 1 force = 0.00394018 0.00680049 -0.00071819
atom 4 type 1 force = 0.00598678 -0.00811661 0.00482441
atom 5 type 1 force = -0.00205320 -0.00087768 0.00843817
atom 6 type 2 force = -0.00058257 -0.00262034 -0.00821450
atom 7 type 2 force = -0.00434011 0.00585020 -0.00887473
atom 8 type 2 force = -0.01309651 0.01773074 -0.00577851
atom 9 type 2 force = 0.01102020 -0.00436569 0.00572331
atom 10 type 1 force = -0.00745886 -0.00110439 -0.00193287
atom 11 type 1 force = 0.00773912 0.00519877 0.00531267
atom 12 type 1 force = -0.00394018 -0.00680049 0.00071819
atom 13 type 1 force = -0.00598678 0.00811661 -0.00482441
atom 14 type 1 force = 0.00205320 0.00087768 -0.00843817
atom 15 type 2 force = 0.00058257 0.00262034 0.00821450
atom 16 type 2 force = 0.00434011 -0.00585020 0.00887473
atom 17 type 2 force = 0.01309651 -0.01773074 0.00577851
atom 18 type 2 force = -0.01102020 0.00436569 -0.00572331
atom 19 type 1 force = 0.00763538 0.00095084 0.00176525
atom 20 type 1 force = -0.00786822 -0.00549105 -0.00575129
atom 21 type 1 force = 0.00395813 0.00696379 0.00032245
atom 22 type 1 force = 0.00606686 -0.00845538 0.00348568
atom 23 type 1 force = -0.00178034 -0.00109815 0.00733728
atom 24 type 2 force = -0.00055854 -0.00264163 -0.00811410
atom 25 type 2 force = -0.00431520 0.00590115 -0.00883182
atom 26 type 2 force = -0.01298276 0.01794559 -0.00555896
atom 27 type 2 force = 0.01086765 -0.00452685 0.00584135
atom 28 type 1 force = -0.00763538 -0.00095084 -0.00176525
atom 29 type 1 force = 0.00786822 0.00549105 0.00575129
atom 30 type 1 force = -0.00395813 -0.00696379 -0.00032245
atom 31 type 1 force = -0.00606686 0.00845538 -0.00348568
atom 32 type 1 force = 0.00178034 0.00109815 -0.00733728
atom 33 type 2 force = 0.00055854 0.00264163 0.00811410
atom 34 type 2 force = 0.00431520 -0.00590115 0.00883182
atom 35 type 2 force = 0.01298276 -0.01794559 0.00555896
atom 36 type 2 force = -0.01086765 0.00452685 -0.00584135
Total force = 0.073040 Total SCF correction = 0.002056
entering subroutine stress ...
total stress (Ry/bohr**3) (kbar) P= -9.09
-0.00001381 0.00006863 0.00000297 -2.03 10.10 0.44
0.00006863 -0.00007648 0.00001771 10.10 -11.25 2.61
0.00000297 0.00001771 -0.00009503 0.44 2.61 -13.98
number of scf cycles = 5
number of bfgs steps = 4
enthalpy old = -245.3705116410 Ry
enthalpy new = -245.3857012027 Ry
CASE: enthalpy_new < enthalpy_old
new trust radius = 0.1462767346 bohr
new conv_thr = 0.0000010000 Ry
new unit-cell volume = 2427.81085 a.u.^3 ( 359.76445 Ang^3 )
CELL_PARAMETERS (alat= 15.02417331)
1.082923593 0.000755275 0.038191165
0.002316675 0.749891636 0.010174783
-0.676328907 0.010128233 0.857842297
ATOMIC_POSITIONS (crystal)
C 0.118811452 0.002204042 0.344371133
C 0.134493518 0.149994516 0.231476282
C 0.044016542 0.106504958 0.035486702
C 0.051208444 0.257797836 -0.086433811
C 0.021804922 -0.201839608 0.270669644
H 0.185405469 0.036391431 0.492952543
H 0.224982505 0.296188993 0.292828133
H 0.139495136 0.403130975 -0.025517842
H -0.005718564 -0.310055457 0.352456391
C -0.118811452 -0.002204042 -0.344371133
C -0.134493518 -0.149994516 -0.231476282
C -0.044016542 -0.106504958 -0.035486702
C -0.051208444 -0.257797836 0.086433811
C -0.021804922 0.201839608 -0.270669644
H -0.185405469 -0.036391431 -0.492952543
H -0.224982505 -0.296188993 -0.292828133
H -0.139495136 -0.403130975 0.025517842
H 0.005718564 0.310055457 -0.352456391
C 0.618878292 0.502109808 0.344416804
C 0.634438064 0.649912515 0.231417918
C 0.544041895 0.606541159 0.035543587
C 0.551154526 0.757760779 -0.086516672
C 0.521768447 0.298103458 0.270582819
H 0.685438385 0.536380927 0.492977522
H 0.724948163 0.796150859 0.292811796
H 0.639518831 0.903144745 -0.025510052
H 0.494278443 0.189927845 0.352472020
C 0.381121708 0.497890192 -0.344416804
C 0.365561936 0.350087485 -0.231417918
C 0.455958105 0.393458841 -0.035543587
C 0.448845474 0.242239221 0.086516672
C 0.478231553 0.701896542 -0.270582819
H 0.314561615 0.463619073 -0.492977522
H 0.275051837 0.203849141 -0.292811796
H 0.360481169 0.096855255 0.025510052
H 0.505721557 0.810072155 -0.352472020
Writing output data file oxalic.save
NEW-OLD atomic charge density approx. for the potential
extrapolated charge 96.33208, renormalised to 96.00000
total cpu time spent up to now is 189.6 secs
per-process dynamical memory: 92.4 Mb
Self-consistent Calculation
iteration # 1 ecut= 60.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 6.0
total cpu time spent up to now is 195.2 secs
total energy = -245.39064511 Ry
Harris-Foulkes estimate = -244.79981551 Ry
estimated scf accuracy < 0.00926704 Ry
iteration # 2 ecut= 60.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 9.65E-06, avg # of iterations = 3.0
total cpu time spent up to now is 198.5 secs
total energy = -245.39464994 Ry
Harris-Foulkes estimate = -245.39496208 Ry
estimated scf accuracy < 0.00507413 Ry
iteration # 3 ecut= 60.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 5.29E-06, avg # of iterations = 2.0
total cpu time spent up to now is 201.1 secs
total energy = -245.39632799 Ry
Harris-Foulkes estimate = -245.39504639 Ry
estimated scf accuracy < 0.00120351 Ry
iteration # 4 ecut= 60.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.25E-06, avg # of iterations = 4.0
total cpu time spent up to now is 204.4 secs
total energy = -245.39660319 Ry
Harris-Foulkes estimate = -245.39673465 Ry
estimated scf accuracy < 0.00042764 Ry
iteration # 5 ecut= 60.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 4.45E-07, avg # of iterations = 4.0
total cpu time spent up to now is 207.7 secs
total energy = -245.39675546 Ry
Harris-Foulkes estimate = -245.39676724 Ry
estimated scf accuracy < 0.00012380 Ry
iteration # 6 ecut= 60.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.29E-07, avg # of iterations = 4.0
total cpu time spent up to now is 210.8 secs
total energy = -245.39679486 Ry
Harris-Foulkes estimate = -245.39677943 Ry
estimated scf accuracy < 0.00000551 Ry
iteration # 7 ecut= 60.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 5.74E-09, avg # of iterations = 4.0
total cpu time spent up to now is 213.8 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 9044 PWs) bands (ev):
-15.5764 -15.3725 -14.1688 -14.0356 -13.0416 -12.6506 -12.1393 -12.0040
-11.5294 -11.4060 -9.3300 -9.0349 -8.9012 -8.7677 -8.6686 -8.4508
-6.7063 -6.3658 -6.3592 -6.3127 -6.1439 -5.8031 -4.9540 -4.8805
-4.8094 -4.5807 -3.9648 -3.9352 -3.8966 -3.8048 -3.4623 -3.4221
-3.1707 -3.1187 -2.6193 -2.6084 -2.3838 -2.1386 -2.1254 -1.9209
-1.4524 -1.2807 -1.0283 -0.4534 0.0355 0.3109 0.7358 0.7859
highest occupied level (ev): 0.7859
! total energy = -245.39679602 Ry
Harris-Foulkes estimate = -245.39679589 Ry
estimated scf accuracy < 0.00000033 Ry
The total energy is the sum of the following terms:
one-electron contribution = -213.53583573 Ry
hartree contribution = 137.84514989 Ry
xc contribution = -80.40007600 Ry
ewald contribution = -89.30603418 Ry
convergence has been achieved in 7 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.00759176 -0.01263719 0.00663532
atom 2 type 1 force = 0.00765901 0.01244283 -0.00052742
atom 3 type 1 force = -0.00038220 -0.01662547 0.00653937
atom 4 type 1 force = 0.01358208 -0.00026318 -0.00712578
atom 5 type 1 force = 0.00395341 0.01023883 -0.00640459
atom 6 type 2 force = 0.00084196 0.00139207 -0.00048166
atom 7 type 2 force = -0.00878143 0.00012415 -0.00940589
atom 8 type 2 force = -0.00980559 0.01560117 -0.00135700
atom 9 type 2 force = 0.00606463 -0.00689855 0.01182436
atom 10 type 1 force = 0.00759176 0.01263719 -0.00663532
atom 11 type 1 force = -0.00765901 -0.01244283 0.00052742
atom 12 type 1 force = 0.00038220 0.01662547 -0.00653937
atom 13 type 1 force = -0.01358208 0.00026318 0.00712578
atom 14 type 1 force = -0.00395341 -0.01023883 0.00640459
atom 15 type 2 force = -0.00084196 -0.00139207 0.00048166
atom 16 type 2 force = 0.00878143 -0.00012415 0.00940589
atom 17 type 2 force = 0.00980559 -0.01560117 0.00135700
atom 18 type 2 force = -0.00606463 0.00689855 -0.01182436
atom 19 type 1 force = -0.00768290 -0.01307483 0.00626156
atom 20 type 1 force = 0.00796475 0.01308619 0.00090629
atom 21 type 1 force = -0.00010176 -0.01763339 0.00462699
atom 22 type 1 force = 0.01307366 0.00104699 -0.00423998
atom 23 type 1 force = 0.00321565 0.01065610 -0.00393011
atom 24 type 2 force = 0.00087387 0.00128100 -0.00052361
atom 25 type 2 force = -0.00893161 -0.00013323 -0.00955421
atom 26 type 2 force = -0.01008582 0.01502656 -0.00174348
atom 27 type 2 force = 0.00636482 -0.00674180 0.01143807
atom 28 type 1 force = 0.00768290 0.01307483 -0.00626156
atom 29 type 1 force = -0.00796475 -0.01308619 -0.00090629
atom 30 type 1 force = 0.00010176 0.01763339 -0.00462699
atom 31 type 1 force = -0.01307366 -0.00104699 0.00423998
atom 32 type 1 force = -0.00321565 -0.01065610 0.00393011
atom 33 type 2 force = -0.00087387 -0.00128100 0.00052361
atom 34 type 2 force = 0.00893161 0.00013323 0.00955421
atom 35 type 2 force = 0.01008582 -0.01502656 0.00174348
atom 36 type 2 force = -0.00636482 0.00674180 -0.01143807
Total force = 0.087324 Total SCF correction = 0.000779
entering subroutine stress ...
total stress (Ry/bohr**3) (kbar) P= -6.15
-0.00008237 0.00004405 -0.00007443 -12.12 6.48 -10.95
0.00004405 -0.00008800 0.00001150 6.48 -12.95 1.69
-0.00007443 0.00001150 0.00004495 -10.95 1.69 6.61
number of scf cycles = 6
number of bfgs steps = 5
enthalpy old = -245.3857012027 Ry
enthalpy new = -245.3967960182 Ry
CASE: enthalpy_new < enthalpy_old
new trust radius = 0.1030550097 bohr
new conv_thr = 0.0000010000 Ry
new unit-cell volume = 2425.48331 a.u.^3 ( 359.41954 Ang^3 )
CELL_PARAMETERS (alat= 15.02417331)
1.090436558 0.007227613 0.039479802
0.008001244 0.744576691 0.011574225
-0.680398092 0.007236939 0.856486525
ATOMIC_POSITIONS (crystal)
C 0.119379644 0.001086917 0.344503245
C 0.132975787 0.151702055 0.230496075
C 0.042567851 0.106426422 0.034737482
C 0.050489892 0.258436709 -0.087357237
C 0.024207992 -0.201877625 0.271986704
H 0.184823406 0.036230647 0.492472383
H 0.221340288 0.297035710 0.290137131
H 0.132861317 0.407740747 -0.028123432
H -0.001463840 -0.311766349 0.354781408
C -0.119379644 -0.001086917 -0.344503245
C -0.132975787 -0.151702055 -0.230496075
C -0.042567851 -0.106426422 -0.034737482
C -0.050489892 -0.258436709 0.087357237
C -0.024207992 0.201877625 -0.271986704
H -0.184823406 -0.036230647 -0.492472383
H -0.221340288 -0.297035710 -0.290137131
H -0.132861317 -0.407740747 0.028123432
H 0.001463840 0.311766349 -0.354781408
C 0.619421852 0.500917003 0.344507953
C 0.633005305 0.651649128 0.230527336
C 0.542552577 0.606379133 0.034696225
C 0.550509241 0.758499816 -0.087269240
C 0.524220254 0.298073456 0.272031399
H 0.684862358 0.536200499 0.492488977
H 0.721276833 0.796964195 0.290104387
H 0.632854877 0.907712451 -0.028138086
H 0.498530303 0.188218104 0.354771964
C 0.380578148 0.499082997 -0.344507953
C 0.366994695 0.348350872 -0.230527336
C 0.457447423 0.393620867 -0.034696225
C 0.449490759 0.241500184 0.087269240
C 0.475779746 0.701926544 -0.272031399
H 0.315137642 0.463799501 -0.492488977
H 0.278723167 0.203035805 -0.290104387
H 0.367145123 0.092287549 0.028138086
H 0.501469697 0.811781896 -0.354771964
Writing output data file oxalic.save
NEW-OLD atomic charge density approx. for the potential
extrapolated charge 95.90788, renormalised to 96.00000
total cpu time spent up to now is 218.8 secs
per-process dynamical memory: 114.8 Mb
Self-consistent Calculation
iteration # 1 ecut= 60.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 7.0
total cpu time spent up to now is 224.4 secs
total energy = -245.40257441 Ry
Harris-Foulkes estimate = -245.56412117 Ry
estimated scf accuracy < 0.00534987 Ry
iteration # 2 ecut= 60.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 5.57E-06, avg # of iterations = 2.0
total cpu time spent up to now is 227.3 secs
total energy = -245.40462386 Ry
Harris-Foulkes estimate = -245.40319764 Ry
estimated scf accuracy < 0.00127849 Ry
iteration # 3 ecut= 60.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.33E-06, avg # of iterations = 2.0
total cpu time spent up to now is 229.9 secs
total energy = -245.40533308 Ry
Harris-Foulkes estimate = -245.40474360 Ry
estimated scf accuracy < 0.00023223 Ry
iteration # 4 ecut= 60.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 2.42E-07, avg # of iterations = 2.0
total cpu time spent up to now is 232.6 secs
total energy = -245.40542573 Ry
Harris-Foulkes estimate = -245.40535705 Ry
estimated scf accuracy < 0.00002802 Ry
iteration # 5 ecut= 60.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 2.92E-08, avg # of iterations = 2.0
total cpu time spent up to now is 235.4 secs
total energy = -245.40543696 Ry
Harris-Foulkes estimate = -245.40542904 Ry
estimated scf accuracy < 0.00000300 Ry
iteration # 6 ecut= 60.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 3.12E-09, avg # of iterations = 3.0
total cpu time spent up to now is 238.3 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 9044 PWs) bands (ev):
-15.5624 -15.3749 -14.1670 -14.0274 -12.9708 -12.6183 -12.1598 -12.0299
-11.4864 -11.3443 -9.3412 -9.0761 -8.8306 -8.7258 -8.7116 -8.5272
-6.7277 -6.3546 -6.3535 -6.2430 -6.1230 -5.7783 -4.9182 -4.8869
-4.8394 -4.6183 -3.9500 -3.9280 -3.8458 -3.8071 -3.4085 -3.3792
-3.1954 -3.1297 -2.6770 -2.6610 -2.4101 -2.1068 -2.0780 -1.8310
-1.5156 -1.2884 -1.0274 -0.4216 -0.0063 0.2818 0.7634 0.8383
highest occupied level (ev): 0.8383
! total energy = -245.40543747 Ry
Harris-Foulkes estimate = -245.40543743 Ry
estimated scf accuracy < 0.00000029 Ry
The total energy is the sum of the following terms:
one-electron contribution = -211.81849368 Ry
hartree contribution = 137.00881621 Ry
xc contribution = -80.40116841 Ry
ewald contribution = -90.19459159 Ry
convergence has been achieved in 6 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.00291057 0.01474746 0.00279521
atom 2 type 1 force = -0.00469318 -0.01178325 0.00189637
atom 3 type 1 force = 0.01318450 0.00285687 0.00900144
atom 4 type 1 force = 0.00087244 -0.00643433 -0.00194809
atom 5 type 1 force = -0.00930953 -0.00826387 -0.01051690
atom 6 type 2 force = 0.00124874 0.00242834 0.00300130
atom 7 type 2 force = -0.00344514 0.01028768 -0.00193966
atom 8 type 2 force = -0.00518619 0.01287068 0.00062631
atom 9 type 2 force = 0.01033679 -0.00121486 0.00836049
atom 10 type 1 force = -0.00291057 -0.01474746 -0.00279521
atom 11 type 1 force = 0.00469318 0.01178325 -0.00189637
atom 12 type 1 force = -0.01318450 -0.00285687 -0.00900144
atom 13 type 1 force = -0.00087244 0.00643433 0.00194809
atom 14 type 1 force = 0.00930953 0.00826387 0.01051690
atom 15 type 2 force = -0.00124874 -0.00242834 -0.00300130
atom 16 type 2 force = 0.00344514 -0.01028768 0.00193966
atom 17 type 2 force = 0.00518619 -0.01287068 -0.00062631
atom 18 type 2 force = -0.01033679 0.00121486 -0.00836049
atom 19 type 1 force = 0.00283140 0.01537580 0.00410314
atom 20 type 1 force = -0.00474488 -0.01270389 0.00095340
atom 21 type 1 force = 0.01317362 0.00380243 0.01049510
atom 22 type 1 force = 0.00104362 -0.00749281 -0.00419817
atom 23 type 1 force = -0.00866274 -0.00880252 -0.01245602
atom 24 type 2 force = 0.00129427 0.00223641 0.00272800
atom 25 type 2 force = -0.00319393 0.01072687 -0.00159248
atom 26 type 2 force = -0.00497986 0.01349652 0.00112814
atom 27 type 2 force = 0.01003648 -0.00152446 0.00858852
atom 28 type 1 force = -0.00283140 -0.01537580 -0.00410314
atom 29 type 1 force = 0.00474488 0.01270389 -0.00095340
atom 30 type 1 force = -0.01317362 -0.00380243 -0.01049510
atom 31 type 1 force = -0.00104362 0.00749281 0.00419817
atom 32 type 1 force = 0.00866274 0.00880252 0.01245602
atom 33 type 2 force = -0.00129427 -0.00223641 -0.00272800
atom 34 type 2 force = 0.00319393 -0.01072687 0.00159248
atom 35 type 2 force = 0.00497986 -0.01349652 -0.00112814
atom 36 type 2 force = -0.01003648 0.00152446 -0.00858852
Total force = 0.079191 Total SCF correction = 0.000911
entering subroutine stress ...
total stress (Ry/bohr**3) (kbar) P= -7.20
-0.00015534 0.00000362 -0.00002561 -22.85 0.53 -3.77
0.00000362 -0.00005203 0.00011989 0.53 -7.65 17.64
-0.00002561 0.00011989 0.00006059 -3.77 17.64 8.91
number of scf cycles = 7
number of bfgs steps = 6
enthalpy old = -245.3967960182 Ry
enthalpy new = -245.4054374714 Ry
CASE: enthalpy_new < enthalpy_old
new trust radius = 0.1103283139 bohr
new conv_thr = 0.0000008641 Ry
new unit-cell volume = 2408.17768 a.u.^3 ( 356.85511 Ang^3 )
CELL_PARAMETERS (alat= 15.02417331)
1.091811459 0.013734946 0.039175713
0.013810152 0.738375673 0.015448636
-0.681645814 0.006968979 0.856893045
ATOMIC_POSITIONS (crystal)
C 0.120185355 0.001259360 0.344436773
C 0.131669978 0.152480372 0.230064862
C 0.042842846 0.106332317 0.034713102
C 0.050595121 0.258339976 -0.088183873
C 0.024730336 -0.202790320 0.272260721
H 0.184599407 0.036336858 0.492401758
H 0.217329189 0.298706839 0.287216661
H 0.126382896 0.413344609 -0.030517291
H 0.003957839 -0.313555003 0.357752207
C -0.120185355 -0.001259360 -0.344436773
C -0.131669978 -0.152480372 -0.230064862
C -0.042842846 -0.106332317 -0.034713102
C -0.050595121 -0.258339976 0.088183873
C -0.024730336 0.202790320 -0.272260721
H -0.184599407 -0.036336858 -0.492401758
H -0.217329189 -0.298706839 -0.287216661
H -0.126382896 -0.413344609 0.030517291
H -0.003957839 0.313555003 -0.357752207
C 0.620283385 0.501083397 0.344542511
C 0.631731577 0.652372595 0.230108354
C 0.542860437 0.606293997 0.034669996
C 0.550585732 0.758404897 -0.088087218
C 0.524736531 0.297114722 0.272287539
H 0.684622340 0.536264216 0.492367928
H 0.717278761 0.798641935 0.287199048
H 0.626389378 0.913329112 -0.030513776
H 0.503938152 0.186405677 0.357733904
C 0.379716615 0.498916603 -0.344542511
C 0.368268423 0.347627405 -0.230108354
C 0.457139563 0.393706003 -0.034669996
C 0.449414268 0.241595103 0.088087218
C 0.475263469 0.702885278 -0.272287539
H 0.315377660 0.463735784 -0.492367928
H 0.282721239 0.201358065 -0.287199048
H 0.373610622 0.086670888 0.030513776
H 0.496061848 0.813594323 -0.357733904
Writing output data file oxalic.save
NEW-OLD atomic charge density approx. for the potential
extrapolated charge 95.31013, renormalised to 96.00000
total cpu time spent up to now is 243.3 secs
per-process dynamical memory: 112.6 Mb
Self-consistent Calculation
iteration # 1 ecut= 60.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 7.0
total cpu time spent up to now is 248.9 secs
total energy = -245.39870943 Ry
Harris-Foulkes estimate = -246.60932652 Ry
estimated scf accuracy < 0.01527336 Ry
iteration # 2 ecut= 60.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.59E-05, avg # of iterations = 4.0
total cpu time spent up to now is 252.7 secs
total energy = -245.41347430 Ry
Harris-Foulkes estimate = -245.41706563 Ry
estimated scf accuracy < 0.01502418 Ry
iteration # 3 ecut= 60.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.57E-05, avg # of iterations = 2.0
total cpu time spent up to now is 255.2 secs
total energy = -245.41415769 Ry
Harris-Foulkes estimate = -245.41430982 Ry
estimated scf accuracy < 0.00396051 Ry
iteration # 4 ecut= 60.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 4.13E-06, avg # of iterations = 4.0
total cpu time spent up to now is 258.4 secs
total energy = -245.41546859 Ry
Harris-Foulkes estimate = -245.41527963 Ry
estimated scf accuracy < 0.00042368 Ry
iteration # 5 ecut= 60.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 4.41E-07, avg # of iterations = 4.0
total cpu time spent up to now is 261.8 secs
total energy = -245.41571647 Ry
Harris-Foulkes estimate = -245.41564595 Ry
estimated scf accuracy < 0.00019374 Ry
iteration # 6 ecut= 60.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 2.02E-07, avg # of iterations = 4.0
total cpu time spent up to now is 265.1 secs
total energy = -245.41575893 Ry
Harris-Foulkes estimate = -245.41576537 Ry
estimated scf accuracy < 0.00004049 Ry
iteration # 7 ecut= 60.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 4.22E-08, avg # of iterations = 2.0
total cpu time spent up to now is 267.8 secs
total energy = -245.41575888 Ry
Harris-Foulkes estimate = -245.41576294 Ry
estimated scf accuracy < 0.00001358 Ry
iteration # 8 ecut= 60.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.41E-08, avg # of iterations = 2.0
total cpu time spent up to now is 270.8 secs
total energy = -245.41575977 Ry
Harris-Foulkes estimate = -245.41576071 Ry
estimated scf accuracy < 0.00000206 Ry
iteration # 9 ecut= 60.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 2.15E-09, avg # of iterations = 4.0
total cpu time spent up to now is 274.0 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 9044 PWs) bands (ev):
-15.5051 -15.3224 -14.1241 -13.9795 -12.9067 -12.5711 -12.0991 -11.9502
-11.4562 -11.3271 -9.2752 -9.0042 -8.8013 -8.6765 -8.6676 -8.4907
-6.6810 -6.3208 -6.2976 -6.2096 -6.0830 -5.7571 -4.8166 -4.7944
-4.7702 -4.5286 -3.9067 -3.8799 -3.8120 -3.7692 -3.3924 -3.3646
-3.1898 -3.0746 -2.5979 -2.5810 -2.3525 -2.0628 -2.0284 -1.8115
-1.4467 -1.2665 -1.0295 -0.3307 0.0593 0.3543 0.7564 0.8667
highest occupied level (ev): 0.8667
! total energy = -245.41576022 Ry
Harris-Foulkes estimate = -245.41576060 Ry
estimated scf accuracy < 0.00000047 Ry
The total energy is the sum of the following terms:
one-electron contribution = -208.41803496 Ry
hartree contribution = 135.48364967 Ry
xc contribution = -80.40815851 Ry
ewald contribution = -92.07321641 Ry
convergence has been achieved in 9 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.01115026 0.00495866 0.00692965
atom 2 type 1 force = 0.00248321 -0.01175325 -0.00918498
atom 3 type 1 force = 0.01101090 0.00231866 0.00538030
atom 4 type 1 force = -0.00451959 0.00633829 0.00957323
atom 5 type 1 force = -0.00339290 0.00451372 -0.00206957
atom 6 type 2 force = 0.00277603 0.00162523 -0.00081877
atom 7 type 2 force = 0.00002449 0.01483157 0.00256250
atom 8 type 2 force = -0.00299639 0.00204785 -0.00275878
atom 9 type 2 force = 0.00542381 -0.00463311 0.00900125
atom 10 type 1 force = 0.01115026 -0.00495866 -0.00692965
atom 11 type 1 force = -0.00248321 0.01175325 0.00918498
atom 12 type 1 force = -0.01101090 -0.00231866 -0.00538030
atom 13 type 1 force = 0.00451959 -0.00633829 -0.00957323
atom 14 type 1 force = 0.00339290 -0.00451372 0.00206957
atom 15 type 2 force = -0.00277603 -0.00162523 0.00081877
atom 16 type 2 force = -0.00002449 -0.01483157 -0.00256250
atom 17 type 2 force = 0.00299639 -0.00204785 0.00275878
atom 18 type 2 force = -0.00542381 0.00463311 -0.00900125
atom 19 type 1 force = -0.01079802 0.00499044 0.00557445
atom 20 type 1 force = 0.00231726 -0.01242528 -0.00963628
atom 21 type 1 force = 0.01032738 0.00260566 0.00722004
atom 22 type 1 force = -0.00377580 0.00575110 0.00721010
atom 23 type 1 force = -0.00268494 0.00460918 -0.00337231
atom 24 type 2 force = 0.00251398 0.00172299 0.00021204
atom 25 type 2 force = 0.00019379 0.01505041 0.00279080
atom 26 type 2 force = -0.00294442 0.00247778 -0.00234965
atom 27 type 2 force = 0.00514315 -0.00501902 0.00916058
atom 28 type 1 force = 0.01079802 -0.00499044 -0.00557445
atom 29 type 1 force = -0.00231726 0.01242528 0.00963628
atom 30 type 1 force = -0.01032738 -0.00260566 -0.00722004
atom 31 type 1 force = 0.00377580 -0.00575110 -0.00721010
atom 32 type 1 force = 0.00268494 -0.00460918 0.00337231
atom 33 type 2 force = -0.00251398 -0.00172299 -0.00021204
atom 34 type 2 force = -0.00019379 -0.01505041 -0.00279080
atom 35 type 2 force = 0.00294442 -0.00247778 0.00234965
atom 36 type 2 force = -0.00514315 0.00501902 -0.00916058
Total force = 0.067665 Total SCF correction = 0.001594
entering subroutine stress ...
total stress (Ry/bohr**3) (kbar) P= -6.61
-0.00014984 -0.00000807 -0.00004086 -22.04 -1.19 -6.01
-0.00000807 -0.00005202 0.00007616 -1.19 -7.65 11.20
-0.00004086 0.00007616 0.00006705 -6.01 11.20 9.86
number of scf cycles = 8
number of bfgs steps = 7
enthalpy old = -245.4054374714 Ry
enthalpy new = -245.4157602234 Ry
CASE: enthalpy_new < enthalpy_old
new trust radius = 0.1634147744 bohr
new conv_thr = 0.0000010000 Ry
new unit-cell volume = 2366.55411 a.u.^3 ( 350.68713 Ang^3 )
CELL_PARAMETERS (alat= 15.02417331)
1.086176511 0.021851739 0.035981202
0.021124113 0.728880810 0.021507015
-0.680676401 0.007959502 0.860014170
ATOMIC_POSITIONS (crystal)
C 0.120107610 0.001278897 0.344980094
C 0.130108206 0.152512876 0.228444885
C 0.044776530 0.105928175 0.035307665
C 0.052199424 0.259018161 -0.087756449
C 0.024800284 -0.202854005 0.272449411
H 0.184448801 0.036614701 0.492021317
H 0.212461855 0.302443222 0.283723353
H 0.118159314 0.420404292 -0.033760981
H 0.011838513 -0.316505668 0.362522115
C -0.120107610 -0.001278897 -0.344980094
C -0.130108206 -0.152512876 -0.228444885
C -0.044776530 -0.105928175 -0.035307665
C -0.052199424 -0.259018161 0.087756449
C -0.024800284 0.202854005 -0.272449411
H -0.184448801 -0.036614701 -0.492021317
H -0.212461855 -0.302443222 -0.283723353
H -0.118159314 -0.420404292 0.033760981
H -0.011838513 0.316505668 -0.362522115
C 0.620163784 0.501070461 0.344995558
C 0.630197211 0.652287731 0.228503685
C 0.544852951 0.605892424 0.035395678
C 0.552117588 0.759063435 -0.087815591
C 0.524817007 0.297032375 0.272401521
H 0.684512494 0.536506563 0.492058530
H 0.712449979 0.802396111 0.283741325
H 0.618196192 0.920430644 -0.033705839
H 0.511784005 0.183386290 0.362496468
C 0.379836216 0.498929539 -0.344995558
C 0.369802789 0.347712269 -0.228503685
C 0.455147049 0.394107576 -0.035395678
C 0.447882412 0.240936565 0.087815591
C 0.475182993 0.702967625 -0.272401521
H 0.315487506 0.463493437 -0.492058530
H 0.287550021 0.197603889 -0.283741325
H 0.381803808 0.079569356 0.033705839
H 0.488215995 0.816613710 -0.362496468
Writing output data file oxalic.save
NEW-OLD atomic charge density approx. for the potential
negative rho (up, down): 2.953E-06 0.000E+00
extrapolated charge 94.31155, renormalised to 96.00000
total cpu time spent up to now is 279.1 secs
per-process dynamical memory: 92.4 Mb
Self-consistent Calculation
iteration # 1 ecut= 60.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 8.0
total cpu time spent up to now is 285.2 secs
total energy = -245.34632358 Ry
Harris-Foulkes estimate = -248.25571415 Ry
estimated scf accuracy < 0.06649748 Ry
iteration # 2 ecut= 60.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 6.93E-05, avg # of iterations = 4.0
total cpu time spent up to now is 289.2 secs
total energy = -245.42317973 Ry
Harris-Foulkes estimate = -245.44881886 Ry
estimated scf accuracy < 0.08959781 Ry
iteration # 3 ecut= 60.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 6.93E-05, avg # of iterations = 2.0
total cpu time spent up to now is 291.8 secs
total energy = -245.42181668 Ry
Harris-Foulkes estimate = -245.42798161 Ry
estimated scf accuracy < 0.02296752 Ry
iteration # 4 ecut= 60.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 2.39E-05, avg # of iterations = 3.0
total cpu time spent up to now is 294.8 secs
total energy = -245.42565418 Ry
Harris-Foulkes estimate = -245.42450061 Ry
estimated scf accuracy < 0.00299042 Ry
iteration # 5 ecut= 60.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 3.12E-06, avg # of iterations = 3.0
total cpu time spent up to now is 297.7 secs
total energy = -245.42591334 Ry
Harris-Foulkes estimate = -245.42604947 Ry
estimated scf accuracy < 0.00137997 Ry
iteration # 6 ecut= 60.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.44E-06, avg # of iterations = 4.0
total cpu time spent up to now is 301.0 secs
total energy = -245.42631858 Ry
Harris-Foulkes estimate = -245.42647826 Ry
estimated scf accuracy < 0.00041381 Ry
iteration # 7 ecut= 60.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 4.31E-07, avg # of iterations = 2.0
total cpu time spent up to now is 303.9 secs
total energy = -245.42637312 Ry
Harris-Foulkes estimate = -245.42637575 Ry
estimated scf accuracy < 0.00003201 Ry
iteration # 8 ecut= 60.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 3.33E-08, avg # of iterations = 3.0
total cpu time spent up to now is 306.7 secs
total energy = -245.42637558 Ry
Harris-Foulkes estimate = -245.42637694 Ry
estimated scf accuracy < 0.00000800 Ry
iteration # 9 ecut= 60.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 8.33E-09, avg # of iterations = 2.0
total cpu time spent up to now is 309.6 secs
total energy = -245.42637569 Ry
Harris-Foulkes estimate = -245.42637661 Ry
estimated scf accuracy < 0.00000235 Ry
iteration # 10 ecut= 60.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 2.45E-09, avg # of iterations = 4.0
total cpu time spent up to now is 312.7 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 9044 PWs) bands (ev):
-15.3883 -15.2010 -14.0000 -13.8447 -12.7839 -12.4485 -12.0136 -11.8227
-11.2903 -11.1828 -9.2047 -8.9145 -8.6784 -8.5690 -8.5400 -8.3809
-6.5583 -6.2507 -6.1606 -6.1018 -5.9920 -5.6670 -4.6661 -4.6492
-4.6037 -4.3460 -3.8324 -3.7080 -3.6893 -3.6654 -3.3464 -3.1997
-3.1148 -2.9236 -2.5069 -2.4590 -2.2556 -2.0003 -1.8836 -1.7020
-1.3558 -1.1956 -0.9654 -0.0982 0.1679 0.4710 0.8435 1.0381
highest occupied level (ev): 1.0381
! total energy = -245.42637615 Ry
Harris-Foulkes estimate = -245.42637628 Ry
estimated scf accuracy < 0.00000018 Ry
The total energy is the sum of the following terms:
one-electron contribution = -201.61168167 Ry
hartree contribution = 132.49454758 Ry
xc contribution = -80.40652973 Ry
ewald contribution = -95.90271233 Ry
convergence has been achieved in 10 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.00921836 0.00700728 -0.01077678
atom 2 type 1 force = 0.00669022 -0.00021373 0.00433594
atom 3 type 1 force = 0.00041892 -0.00185434 -0.00459865
atom 4 type 1 force = -0.00911639 0.00367022 -0.00696063
atom 5 type 1 force = -0.00112657 -0.00255065 -0.00451786
atom 6 type 2 force = 0.00078318 0.00199513 0.00103061
atom 7 type 2 force = 0.00035205 0.00808334 0.00074308
atom 8 type 2 force = 0.00454132 -0.00076538 -0.00259802
atom 9 type 2 force = 0.00156405 -0.00714574 0.00476504
atom 10 type 1 force = 0.00921836 -0.00700728 0.01077678
atom 11 type 1 force = -0.00669022 0.00021373 -0.00433594
atom 12 type 1 force = -0.00041892 0.00185434 0.00459865
atom 13 type 1 force = 0.00911639 -0.00367022 0.00696063
atom 14 type 1 force = 0.00112657 0.00255065 0.00451786
atom 15 type 2 force = -0.00078318 -0.00199513 -0.00103061
atom 16 type 2 force = -0.00035205 -0.00808334 -0.00074308
atom 17 type 2 force = -0.00454132 0.00076538 0.00259802
atom 18 type 2 force = -0.00156405 0.00714574 -0.00476504
atom 19 type 1 force = -0.00960062 0.00680375 -0.00969074
atom 20 type 1 force = 0.00722661 0.00098217 0.00450561
atom 21 type 1 force = 0.00063765 -0.00205993 -0.00618378
atom 22 type 1 force = -0.00941524 0.00417091 -0.00478305
atom 23 type 1 force = -0.00200876 -0.00293564 -0.00306067
atom 24 type 2 force = 0.00080359 0.00178914 0.00068018
atom 25 type 2 force = 0.00013331 0.00750531 0.00064989
atom 26 type 2 force = 0.00440263 -0.00111527 -0.00286106
atom 27 type 2 force = 0.00194936 -0.00686021 0.00439505
atom 28 type 1 force = 0.00960062 -0.00680375 0.00969074
atom 29 type 1 force = -0.00722661 -0.00098217 -0.00450561
atom 30 type 1 force = -0.00063765 0.00205993 0.00618378
atom 31 type 1 force = 0.00941524 -0.00417091 0.00478305
atom 32 type 1 force = 0.00200876 0.00293564 0.00306067
atom 33 type 2 force = -0.00080359 -0.00178914 -0.00068018
atom 34 type 2 force = -0.00013331 -0.00750531 -0.00064989
atom 35 type 2 force = -0.00440263 0.00111527 0.00286106
atom 36 type 2 force = -0.00194936 0.00686021 -0.00439505
Total force = 0.051912 Total SCF correction = 0.000884
entering subroutine stress ...
total stress (Ry/bohr**3) (kbar) P= -5.87
-0.00011327 -0.00000846 -0.00002150 -16.66 -1.25 -3.16
-0.00000846 -0.00001831 0.00001748 -1.25 -2.69 2.57
-0.00002150 0.00001748 0.00001192 -3.16 2.57 1.75
number of scf cycles = 9
number of bfgs steps = 8
enthalpy old = -245.4157602234 Ry
enthalpy new = -245.4263761464 Ry
CASE: enthalpy_new < enthalpy_old
new trust radius = 0.0765987392 bohr
new conv_thr = 0.0000010000 Ry
new unit-cell volume = 2341.60629 a.u.^3 ( 346.99025 Ang^3 )
CELL_PARAMETERS (alat= 15.02417331)
1.078343188 0.023399223 0.033301970
0.022583450 0.726204815 0.023526985
-0.677733213 0.009077968 0.862123939
ATOMIC_POSITIONS (crystal)
C 0.118604756 0.001906330 0.344232319
C 0.130904760 0.152314606 0.228569032
C 0.045678061 0.105353475 0.035390677
C 0.052234120 0.259066047 -0.088081125
C 0.023730373 -0.202949588 0.271698601
H 0.184582018 0.036913998 0.491984332
H 0.211479539 0.304266478 0.283012982
H 0.117182850 0.422126755 -0.034398226
H 0.014125474 -0.317924882 0.364206282
C -0.118604756 -0.001906330 -0.344232319
C -0.130904760 -0.152314606 -0.228569032
C -0.045678061 -0.105353475 -0.035390677
C -0.052234120 -0.259066047 0.088081125
C -0.023730373 0.202949588 -0.271698601
H -0.184582018 -0.036913998 -0.491984332
H -0.211479539 -0.304266478 -0.283012982
H -0.117182850 -0.422126755 0.034398226
H -0.014125474 0.317924882 -0.364206282
C 0.618686807 0.501677732 0.344328559
C 0.631064994 0.652174217 0.228654100
C 0.545690061 0.605295930 0.035367288
C 0.552244683 0.759158745 -0.087982251
C 0.523763313 0.296897222 0.271762111
H 0.684634007 0.536774613 0.492006444
H 0.711454585 0.804171497 0.283032352
H 0.617198778 0.922131595 -0.034352946
H 0.514072439 0.181974900 0.364145659
C 0.381313193 0.498322268 -0.344328559
C 0.368935006 0.347825783 -0.228654100
C 0.454309939 0.394704070 -0.035367288
C 0.447755317 0.240841255 0.087982251
C 0.476236687 0.703102778 -0.271762111
H 0.315365993 0.463225387 -0.492006444
H 0.288545415 0.195828503 -0.283032352
H 0.382801222 0.077868405 0.034352946
H 0.485927561 0.818025100 -0.364145659
Writing output data file oxalic.save
NEW-OLD atomic charge density approx. for the potential
extrapolated charge 94.97721, renormalised to 96.00000
total cpu time spent up to now is 317.7 secs
per-process dynamical memory: 92.4 Mb
Self-consistent Calculation
iteration # 1 ecut= 60.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 7.0
total cpu time spent up to now is 323.2 secs
total energy = -245.39998594 Ry
Harris-Foulkes estimate = -247.11175973 Ry
estimated scf accuracy < 0.02387746 Ry
iteration # 2 ecut= 60.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 2.49E-05, avg # of iterations = 4.0
total cpu time spent up to now is 327.2 secs
total energy = -245.42933351 Ry
Harris-Foulkes estimate = -245.43868940 Ry
estimated scf accuracy < 0.03363933 Ry
iteration # 3 ecut= 60.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 2.49E-05, avg # of iterations = 2.0
total cpu time spent up to now is 329.7 secs
total energy = -245.42947188 Ry
Harris-Foulkes estimate = -245.43110132 Ry
estimated scf accuracy < 0.00865070 Ry
iteration # 4 ecut= 60.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 9.01E-06, avg # of iterations = 3.0
total cpu time spent up to now is 332.3 secs
total energy = -245.42953239 Ry
Harris-Foulkes estimate = -245.42999231 Ry
estimated scf accuracy < 0.00313181 Ry
iteration # 5 ecut= 60.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 3.26E-06, avg # of iterations = 3.0
total cpu time spent up to now is 335.3 secs
total energy = -245.43024387 Ry
Harris-Foulkes estimate = -245.43006368 Ry
estimated scf accuracy < 0.00014741 Ry
iteration # 6 ecut= 60.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.54E-07, avg # of iterations = 4.0
total cpu time spent up to now is 338.8 secs
total energy = -245.43034286 Ry
Harris-Foulkes estimate = -245.43029902 Ry
estimated scf accuracy < 0.00001534 Ry
iteration # 7 ecut= 60.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.60E-08, avg # of iterations = 4.0
total cpu time spent up to now is 342.0 secs
total energy = -245.43032591 Ry
Harris-Foulkes estimate = -245.43034727 Ry
estimated scf accuracy < 0.00004921 Ry
iteration # 8 ecut= 60.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.60E-08, avg # of iterations = 4.0
total cpu time spent up to now is 345.3 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 9044 PWs) bands (ev):
-15.3357 -15.1397 -13.9417 -13.7834 -12.7165 -12.3681 -11.9519 -11.7512
-11.2167 -11.1186 -9.1380 -8.8246 -8.6168 -8.5109 -8.4575 -8.3187
-6.4900 -6.1650 -6.0919 -6.0412 -5.9071 -5.6020 -4.6092 -4.5631
-4.5240 -4.2622 -3.7622 -3.6460 -3.5959 -3.5935 -3.2912 -3.1047
-3.0593 -2.8271 -2.4339 -2.3673 -2.1991 -1.9412 -1.8350 -1.6203
-1.3000 -1.1577 -0.8816 0.0235 0.2344 0.5303 0.8969 1.1039
highest occupied level (ev): 1.1039
! total energy = -245.43033374 Ry
Harris-Foulkes estimate = -245.43033356 Ry
estimated scf accuracy < 0.00000069 Ry
The total energy is the sum of the following terms:
one-electron contribution = -198.21634333 Ry
hartree contribution = 131.05623410 Ry
xc contribution = -80.41007286 Ry
ewald contribution = -97.86015165 Ry
convergence has been achieved in 8 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.00670559 0.00682484 -0.00512561
atom 2 type 1 force = 0.00538744 0.00312151 -0.00197627
atom 3 type 1 force = -0.00474803 0.00094666 -0.00073721
atom 4 type 1 force = -0.00595661 0.01318436 -0.00090551
atom 5 type 1 force = -0.00233210 -0.00308036 0.00798677
atom 6 type 2 force = -0.00041040 0.00030737 -0.00512060
atom 7 type 2 force = 0.00136067 0.00531764 0.00012369
atom 8 type 2 force = 0.00344838 -0.00605267 -0.00543731
atom 9 type 2 force = 0.00188216 -0.00588502 0.00015715
atom 10 type 1 force = 0.00670559 -0.00682484 0.00512561
atom 11 type 1 force = -0.00538744 -0.00312151 0.00197627
atom 12 type 1 force = 0.00474803 -0.00094666 0.00073721
atom 13 type 1 force = 0.00595661 -0.01318436 0.00090551
atom 14 type 1 force = 0.00233210 0.00308036 -0.00798677
atom 15 type 2 force = 0.00041040 -0.00030737 0.00512060
atom 16 type 2 force = -0.00136067 -0.00531764 -0.00012369
atom 17 type 2 force = -0.00344838 0.00605267 0.00543731
atom 18 type 2 force = -0.00188216 0.00588502 -0.00015715
atom 19 type 1 force = -0.00587542 0.00720555 -0.00575774
atom 20 type 1 force = 0.00447226 0.00178975 -0.00252273
atom 21 type 1 force = -0.00497789 0.00177133 0.00083900
atom 22 type 1 force = -0.00538127 0.01219619 -0.00328187
atom 23 type 1 force = -0.00153796 -0.00300788 0.00592040
atom 24 type 2 force = -0.00056729 0.00032325 -0.00459523
atom 25 type 2 force = 0.00168753 0.00573767 0.00044963
atom 26 type 2 force = 0.00352494 -0.00556124 -0.00505817
atom 27 type 2 force = 0.00145559 -0.00642140 0.00060596
atom 28 type 1 force = 0.00587542 -0.00720555 0.00575774
atom 29 type 1 force = -0.00447226 -0.00178975 0.00252273
atom 30 type 1 force = 0.00497789 -0.00177133 -0.00083900
atom 31 type 1 force = 0.00538127 -0.01219619 0.00328187
atom 32 type 1 force = 0.00153796 0.00300788 -0.00592040
atom 33 type 2 force = 0.00056729 -0.00032325 0.00459523
atom 34 type 2 force = -0.00168753 -0.00573767 -0.00044963
atom 35 type 2 force = -0.00352494 0.00556124 0.00505817
atom 36 type 2 force = -0.00145559 0.00642140 -0.00060596
Total force = 0.049581 Total SCF correction = 0.001337
entering subroutine stress ...
total stress (Ry/bohr**3) (kbar) P= -3.90
-0.00006573 0.00000021 -0.00001402 -9.67 0.03 -2.06
0.00000021 -0.00000375 -0.00001636 0.03 -0.55 -2.41
-0.00001402 -0.00001636 -0.00001002 -2.06 -2.41 -1.47
number of scf cycles = 10
number of bfgs steps = 9
enthalpy old = -245.4263761464 Ry
enthalpy new = -245.4303337404 Ry
CASE: enthalpy_new < enthalpy_old
new trust radius = 0.0856405724 bohr
new conv_thr = 0.0000003958 Ry
new unit-cell volume = 2315.02522 a.u.^3 ( 343.05134 Ang^3 )
CELL_PARAMETERS (alat= 15.02417331)
1.069367846 0.024676622 0.030597072
0.023833642 0.723857644 0.024965508
-0.674065627 0.009764770 0.864102234
ATOMIC_POSITIONS (crystal)
C 0.116481964 0.003345301 0.343221136
C 0.131909089 0.152451894 0.228432259
C 0.046088006 0.105009972 0.035593735
C 0.051613473 0.260563305 -0.088515078
C 0.023040364 -0.203483925 0.271854993
H 0.184239369 0.037184680 0.491346595
H 0.210808133 0.306412169 0.282451007
H 0.116301558 0.422938579 -0.035499898
H 0.016291601 -0.319729392 0.365628333
C -0.116481964 -0.003345301 -0.343221136
C -0.131909089 -0.152451894 -0.228432259
C -0.046088006 -0.105009972 -0.035593735
C -0.051613473 -0.260563305 0.088515078
C -0.023040364 0.203483925 -0.271854993
H -0.184239369 -0.037184680 -0.491346595
H -0.210808133 -0.306412169 -0.282451007
H -0.116301558 -0.422938579 0.035499898
H -0.016291601 0.319729392 -0.365628333
C 0.616639956 0.503159879 0.343321544
C 0.631956439 0.652184362 0.228453393
C 0.546175774 0.605057518 0.035701113
C 0.551536583 0.760546198 -0.088618936
C 0.522997401 0.296331538 0.271728306
H 0.684306327 0.537022532 0.491416519
H 0.710848029 0.806345755 0.282519204
H 0.616352071 0.922999987 -0.035406625
H 0.516222932 0.180103654 0.365596134
C 0.383360044 0.496840121 -0.343321544
C 0.368043561 0.347815638 -0.228453393
C 0.453824226 0.394942482 -0.035701113
C 0.448463417 0.239453802 0.088618936
C 0.477002599 0.703668462 -0.271728306
H 0.315693673 0.462977468 -0.491416519
H 0.289151971 0.193654245 -0.282519204
H 0.383647929 0.077000013 0.035406625
H 0.483777068 0.819896346 -0.365596134
Writing output data file oxalic.save
NEW-OLD atomic charge density approx. for the potential
extrapolated charge 94.89774, renormalised to 96.00000
total cpu time spent up to now is 350.3 secs
per-process dynamical memory: 117.1 Mb
Self-consistent Calculation
iteration # 1 ecut= 60.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 7.0
total cpu time spent up to now is 355.8 secs
total energy = -245.40042132 Ry
Harris-Foulkes estimate = -247.20388344 Ry
estimated scf accuracy < 0.02513688 Ry
iteration # 2 ecut= 60.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 2.62E-05, avg # of iterations = 4.0
total cpu time spent up to now is 359.8 secs
total energy = -245.43284742 Ry
Harris-Foulkes estimate = -245.44336722 Ry
estimated scf accuracy < 0.03869892 Ry
iteration # 3 ecut= 60.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 2.62E-05, avg # of iterations = 2.0
total cpu time spent up to now is 362.4 secs
total energy = -245.43288042 Ry
Harris-Foulkes estimate = -245.43482182 Ry
estimated scf accuracy < 0.01019012 Ry
iteration # 4 ecut= 60.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.06E-05, avg # of iterations = 3.0
total cpu time spent up to now is 365.0 secs
total energy = -245.43238726 Ry
Harris-Foulkes estimate = -245.43340566 Ry
estimated scf accuracy < 0.00397194 Ry
iteration # 5 ecut= 60.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 4.14E-06, avg # of iterations = 4.0
total cpu time spent up to now is 368.2 secs
total energy = -245.43368728 Ry
Harris-Foulkes estimate = -245.43367283 Ry
estimated scf accuracy < 0.00033385 Ry
iteration # 6 ecut= 60.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 3.48E-07, avg # of iterations = 3.0
total cpu time spent up to now is 371.1 secs
total energy = -245.43379346 Ry
Harris-Foulkes estimate = -245.43373993 Ry
estimated scf accuracy < 0.00003091 Ry
iteration # 7 ecut= 60.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 3.22E-08, avg # of iterations = 4.0
total cpu time spent up to now is 374.5 secs
total energy = -245.43380219 Ry
Harris-Foulkes estimate = -245.43380087 Ry
estimated scf accuracy < 0.00001979 Ry
iteration # 8 ecut= 60.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 2.06E-08, avg # of iterations = 3.0
total cpu time spent up to now is 377.4 secs
total energy = -245.43379467 Ry
Harris-Foulkes estimate = -245.43380492 Ry
estimated scf accuracy < 0.00002915 Ry
iteration # 9 ecut= 60.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 2.06E-08, avg # of iterations = 4.0
total cpu time spent up to now is 380.5 secs
total energy = -245.43379816 Ry
Harris-Foulkes estimate = -245.43379818 Ry
estimated scf accuracy < 0.00000133 Ry
iteration # 10 ecut= 60.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.38E-09, avg # of iterations = 4.0
total cpu time spent up to now is 383.3 secs
total energy = -245.43379809 Ry
Harris-Foulkes estimate = -245.43379833 Ry
estimated scf accuracy < 0.00000060 Ry
iteration # 11 ecut= 60.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 6.30E-10, avg # of iterations = 4.0
total cpu time spent up to now is 386.5 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 9044 PWs) bands (ev):
-15.2596 -15.0537 -13.8514 -13.6930 -12.6420 -12.2750 -11.8737 -11.6662
-11.1329 -11.0372 -9.0680 -8.7427 -8.5327 -8.4560 -8.3690 -8.2675
-6.4197 -6.0903 -6.0303 -5.9742 -5.8285 -5.5229 -4.5415 -4.5056
-4.4562 -4.1771 -3.6771 -3.5601 -3.5323 -3.5064 -3.2166 -3.0177
-2.9948 -2.7167 -2.3516 -2.2977 -2.1348 -1.8654 -1.7636 -1.5157
-1.2574 -1.1058 -0.7973 0.1384 0.3130 0.6025 0.9689 1.1799
highest occupied level (ev): 1.1799
! total energy = -245.43379823 Ry
Harris-Foulkes estimate = -245.43379828 Ry
estimated scf accuracy < 0.00000006 Ry
The total energy is the sum of the following terms:
one-electron contribution = -194.06213371 Ry
hartree contribution = 129.24796822 Ry
xc contribution = -80.41528843 Ry
ewald contribution = -100.20434432 Ry
convergence has been achieved in 11 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.00126424 0.00191742 -0.00317032
atom 2 type 1 force = -0.00258981 0.00409296 -0.00132044
atom 3 type 1 force = -0.00069075 0.00946638 -0.00573886
atom 4 type 1 force = -0.00497167 0.00099282 -0.00846994
atom 5 type 1 force = 0.00521344 0.00063089 0.00183962
atom 6 type 2 force = -0.00265819 0.00135002 -0.00588671
atom 7 type 2 force = 0.00242879 0.00224361 -0.00125269
atom 8 type 2 force = 0.00478942 0.00145556 -0.00252660
atom 9 type 2 force = -0.00133465 -0.00733437 0.00067047
atom 10 type 1 force = 0.00126424 -0.00191742 0.00317032
atom 11 type 1 force = 0.00258981 -0.00409296 0.00132044
atom 12 type 1 force = 0.00069075 -0.00946638 0.00573886
atom 13 type 1 force = 0.00497167 -0.00099282 0.00846994
atom 14 type 1 force = -0.00521344 -0.00063089 -0.00183962
atom 15 type 2 force = 0.00265819 -0.00135002 0.00588671
atom 16 type 2 force = -0.00242879 -0.00224361 0.00125269
atom 17 type 2 force = -0.00478942 -0.00145556 0.00252660
atom 18 type 2 force = 0.00133465 0.00733437 -0.00067047
atom 19 type 1 force = -0.00200611 0.00074430 -0.00394807
atom 20 type 1 force = -0.00169647 0.00644978 0.00016417
atom 21 type 1 force = -0.00096880 0.00740334 -0.00840591
atom 22 type 1 force = -0.00544856 0.00307253 -0.00430977
atom 23 type 1 force = 0.00422427 0.00161146 0.00581464
atom 24 type 2 force = -0.00258953 0.00130237 -0.00586938
atom 25 type 2 force = 0.00200303 0.00120209 -0.00167652
atom 26 type 2 force = 0.00451848 0.00045130 -0.00315984
atom 27 type 2 force = -0.00082481 -0.00693879 0.00003431
atom 28 type 1 force = 0.00200611 -0.00074430 0.00394807
atom 29 type 1 force = 0.00169647 -0.00644978 -0.00016417
atom 30 type 1 force = 0.00096880 -0.00740334 0.00840591
atom 31 type 1 force = 0.00544856 -0.00307253 0.00430977
atom 32 type 1 force = -0.00422427 -0.00161146 -0.00581464
atom 33 type 2 force = 0.00258953 -0.00130237 0.00586938
atom 34 type 2 force = -0.00200303 -0.00120209 0.00167652
atom 35 type 2 force = -0.00451848 -0.00045130 0.00315984
atom 36 type 2 force = 0.00082481 0.00693879 -0.00003431
Total force = 0.041691 Total SCF correction = 0.000509
entering subroutine stress ...
total stress (Ry/bohr**3) (kbar) P= -2.36
-0.00002982 -0.00000198 -0.00000253 -4.39 -0.29 -0.37
-0.00000198 0.00000076 -0.00002617 -0.29 0.11 -3.85
-0.00000253 -0.00002617 -0.00001909 -0.37 -3.85 -2.81
number of scf cycles = 11
number of bfgs steps = 10
enthalpy old = -245.4303337404 Ry
enthalpy new = -245.4337982350 Ry
CASE: enthalpy_new < enthalpy_old
new trust radius = 0.0587177223 bohr
new conv_thr = 0.0000003464 Ry
new unit-cell volume = 2293.94555 a.u.^3 ( 339.92766 Ang^3 )
CELL_PARAMETERS (alat= 15.02417331)
1.063468790 0.026233509 0.029232716
0.025331055 0.721265645 0.025935118
-0.671310037 0.009767261 0.865076831
ATOMIC_POSITIONS (crystal)
C 0.114555043 0.004693176 0.342119091
C 0.131985090 0.153062547 0.228042827
C 0.045712282 0.105949921 0.034999384
C 0.049305478 0.261927655 -0.090080922
C 0.023550161 -0.203960495 0.272233956
H 0.183319526 0.037527089 0.490296066
H 0.210023699 0.308491347 0.281633991
H 0.114801813 0.424313858 -0.037024933
H 0.018488660 -0.322077580 0.367098487
C -0.114555043 -0.004693176 -0.342119091
C -0.131985090 -0.153062547 -0.228042827
C -0.045712282 -0.105949921 -0.034999384
C -0.049305478 -0.261927655 0.090080922
C -0.023550161 0.203960495 -0.272233956
H -0.183319526 -0.037527089 -0.490296066
H -0.210023699 -0.308491347 -0.281633991
H -0.114801813 -0.424313858 0.037024933
H -0.018488660 0.322077580 -0.367098487
C 0.614634054 0.504395357 0.342148472
C 0.632174974 0.652987393 0.228190924
C 0.545613146 0.605828017 0.034890464
C 0.549443524 0.762085045 -0.089851576
C 0.523651277 0.295943250 0.272417137
H 0.683403448 0.537338326 0.490397308
H 0.710026239 0.808317879 0.281685210
H 0.614796483 0.924297469 -0.036971386
H 0.518415618 0.177753461 0.367014858
C 0.385365946 0.495604643 -0.342148472
C 0.367825026 0.347012607 -0.228190924
C 0.454386854 0.394171983 -0.034890464
C 0.450556476 0.237914955 0.089851576
C 0.476348723 0.704056750 -0.272417137
H 0.316596552 0.462661674 -0.490397308
H 0.289973761 0.191682121 -0.281685210
H 0.385203517 0.075702531 0.036971386
H 0.481584382 0.822246539 -0.367014858
Writing output data file oxalic.save
NEW-OLD atomic charge density approx. for the potential
extrapolated charge 95.11784, renormalised to 96.00000
total cpu time spent up to now is 391.6 secs
per-process dynamical memory: 92.4 Mb
Self-consistent Calculation
iteration # 1 ecut= 60.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 7.0
total cpu time spent up to now is 397.1 secs
total energy = -245.41374056 Ry
Harris-Foulkes estimate = -246.82690140 Ry
estimated scf accuracy < 0.01794817 Ry
iteration # 2 ecut= 60.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.87E-05, avg # of iterations = 4.0
total cpu time spent up to now is 401.1 secs
total energy = -245.43510870 Ry
Harris-Foulkes estimate = -245.44165923 Ry
estimated scf accuracy < 0.02442706 Ry
iteration # 3 ecut= 60.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.87E-05, avg # of iterations = 2.0
total cpu time spent up to now is 403.7 secs
total energy = -245.43506706 Ry
Harris-Foulkes estimate = -245.43639875 Ry
estimated scf accuracy < 0.00631627 Ry
iteration # 4 ecut= 60.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 6.58E-06, avg # of iterations = 3.0
total cpu time spent up to now is 406.7 secs
total energy = -245.43609204 Ry
Harris-Foulkes estimate = -245.43573091 Ry
estimated scf accuracy < 0.00094455 Ry
iteration # 5 ecut= 60.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 9.84E-07, avg # of iterations = 3.0
total cpu time spent up to now is 409.7 secs
total energy = -245.43629431 Ry
Harris-Foulkes estimate = -245.43624457 Ry
estimated scf accuracy < 0.00010275 Ry
iteration # 6 ecut= 60.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.07E-07, avg # of iterations = 4.0
total cpu time spent up to now is 413.1 secs
total energy = -245.43633433 Ry
Harris-Foulkes estimate = -245.43633776 Ry
estimated scf accuracy < 0.00003655 Ry
iteration # 7 ecut= 60.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 3.81E-08, avg # of iterations = 4.0
total cpu time spent up to now is 416.3 secs
total energy = -245.43634382 Ry
Harris-Foulkes estimate = -245.43634433 Ry
estimated scf accuracy < 0.00000324 Ry
iteration # 8 ecut= 60.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 3.38E-09, avg # of iterations = 4.0
total cpu time spent up to now is 419.7 secs
total energy = -245.43634495 Ry
Harris-Foulkes estimate = -245.43634522 Ry
estimated scf accuracy < 0.00000187 Ry
iteration # 9 ecut= 60.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.94E-09, avg # of iterations = 3.0
total cpu time spent up to now is 422.6 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 9044 PWs) bands (ev):
-15.2083 -14.9984 -13.8078 -13.6481 -12.5758 -12.2123 -11.8247 -11.6113
-11.0660 -10.9816 -9.0186 -8.6890 -8.4753 -8.3990 -8.3017 -8.2190
-6.3716 -6.0378 -5.9772 -5.9153 -5.7706 -5.4591 -4.4858 -4.4310
-4.4076 -4.1209 -3.6174 -3.5019 -3.4637 -3.4427 -3.1409 -2.9330
-2.9280 -2.6469 -2.2894 -2.2429 -2.0551 -1.8161 -1.7241 -1.4445
-1.1881 -1.0609 -0.7352 0.1878 0.3676 0.6538 1.0358 1.2173
highest occupied level (ev): 1.2173
! total energy = -245.43634516 Ry
Harris-Foulkes estimate = -245.43634518 Ry
estimated scf accuracy < 0.00000012 Ry
The total energy is the sum of the following terms:
one-electron contribution = -190.95039866 Ry
hartree contribution = 127.91236941 Ry
xc contribution = -80.43329282 Ry
ewald contribution = -101.96502309 Ry
convergence has been achieved in 9 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.00410605 0.00053014 0.00039192
atom 2 type 1 force = -0.00381541 0.00916885 -0.00465515
atom 3 type 1 force = -0.00535467 0.00142176 -0.00286475
atom 4 type 1 force = 0.00057147 0.00516140 -0.00130113
atom 5 type 1 force = 0.00107499 -0.00296800 0.00848958
atom 6 type 2 force = -0.00452674 0.00320264 -0.00411596
atom 7 type 2 force = 0.00193155 -0.00086078 -0.00195359
atom 8 type 2 force = 0.00378349 0.00134050 -0.00336312
atom 9 type 2 force = 0.00094260 -0.00264148 -0.00295668
atom 10 type 1 force = -0.00410605 -0.00053014 -0.00039192
atom 11 type 1 force = 0.00381541 -0.00916885 0.00465515
atom 12 type 1 force = 0.00535467 -0.00142176 0.00286475
atom 13 type 1 force = -0.00057147 -0.00516140 0.00130113
atom 14 type 1 force = -0.00107499 0.00296800 -0.00848958
atom 15 type 2 force = 0.00452674 -0.00320264 0.00411596
atom 16 type 2 force = -0.00193155 0.00086078 0.00195359
atom 17 type 2 force = -0.00378349 -0.00134050 0.00336312
atom 18 type 2 force = -0.00094260 0.00264148 0.00295668
atom 19 type 1 force = 0.00446098 0.00262671 0.00209659
atom 20 type 1 force = -0.00493599 0.00647446 -0.00706669
atom 21 type 1 force = -0.00477247 0.00454385 0.00120550
atom 22 type 1 force = 0.00084154 0.00173763 -0.00728013
atom 23 type 1 force = 0.00213301 -0.00503502 0.00269670
atom 24 type 2 force = -0.00435092 0.00297627 -0.00482526
atom 25 type 2 force = 0.00252559 0.00027582 -0.00132002
atom 26 type 2 force = 0.00425891 0.00283670 -0.00238335
atom 27 type 2 force = 0.00046306 -0.00305271 -0.00217255
atom 28 type 1 force = -0.00446098 -0.00262671 -0.00209659
atom 29 type 1 force = 0.00493599 -0.00647446 0.00706669
atom 30 type 1 force = 0.00477247 -0.00454385 -0.00120550
atom 31 type 1 force = -0.00084154 -0.00173763 0.00728013
atom 32 type 1 force = -0.00213301 0.00503502 -0.00269670
atom 33 type 2 force = 0.00435092 -0.00297627 0.00482526
atom 34 type 2 force = -0.00252559 -0.00027582 0.00132002
atom 35 type 2 force = -0.00425891 -0.00283670 0.00238335
atom 36 type 2 force = -0.00046306 0.00305271 0.00217255
Total force = 0.039466 Total SCF correction = 0.000701
entering subroutine stress ...
total stress (Ry/bohr**3) (kbar) P= 0.52
-0.00001082 -0.00000832 0.00000084 -1.59 -1.22 0.12
-0.00000832 0.00001764 -0.00001474 -1.22 2.60 -2.17
0.00000084 -0.00001474 0.00000377 0.12 -2.17 0.55
number of scf cycles = 12
number of bfgs steps = 11
enthalpy old = -245.4337982350 Ry
enthalpy new = -245.4363451560 Ry
CASE: enthalpy_new < enthalpy_old
new trust radius = 0.0372224140 bohr
new conv_thr = 0.0000002547 Ry
new unit-cell volume = 2281.45047 a.u.^3 ( 338.07608 Ang^3 )
CELL_PARAMETERS (alat= 15.02417331)
1.059903224 0.027316344 0.028782414
0.026418139 0.719368111 0.026560870
-0.669302843 0.009719056 0.865941668
ATOMIC_POSITIONS (crystal)
C 0.113351885 0.005845753 0.341175460
C 0.131293090 0.154575615 0.227257935
C 0.044358411 0.106787538 0.034012929
C 0.046925156 0.263748606 -0.091575163
C 0.024924017 -0.204724137 0.273511046
H 0.181956136 0.038132915 0.489160170
H 0.209292998 0.310087693 0.280718452
H 0.113182805 0.425681166 -0.038808024
H 0.020338926 -0.324236577 0.368040211
C -0.113351885 -0.005845753 -0.341175460
C -0.131293090 -0.154575615 -0.227257935
C -0.044358411 -0.106787538 -0.034012929
C -0.046925156 -0.263748606 0.091575163
C -0.024924017 0.204724137 -0.273511046
H -0.181956136 -0.038132915 -0.489160170
H -0.209292998 -0.310087693 -0.280718452
H -0.113182805 -0.425681166 0.038808024
H -0.020338926 0.324236577 -0.368040211
C 0.613563213 0.505712066 0.341378743
C 0.631281432 0.654334544 0.227212468
C 0.544500585 0.606922271 0.034194278
C 0.546791183 0.763621262 -0.091753965
C 0.524783260 0.294970650 0.273280839
H 0.682011113 0.537892117 0.489196893
H 0.709378018 0.809961532 0.280831944
H 0.613264145 0.925781255 -0.038670713
H 0.520273178 0.175553343 0.367998328
C 0.386436787 0.494287934 -0.341378743
C 0.368718568 0.345665456 -0.227212468
C 0.455499415 0.393077729 -0.034194278
C 0.453208817 0.236378738 0.091753965
C 0.475216740 0.705029350 -0.273280839
H 0.317988887 0.462107883 -0.489196893
H 0.290621982 0.190038468 -0.280831944
H 0.386735855 0.074218745 0.038670713
H 0.479726822 0.824446657 -0.367998328
Writing output data file oxalic.save
NEW-OLD atomic charge density approx. for the potential
extrapolated charge 95.47423, renormalised to 96.00000
total cpu time spent up to now is 427.7 secs
per-process dynamical memory: 92.4 Mb
Self-consistent Calculation
iteration # 1 ecut= 60.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 6.0
total cpu time spent up to now is 433.2 secs
total energy = -245.42986959 Ry
Harris-Foulkes estimate = -246.25424297 Ry
estimated scf accuracy < 0.00710403 Ry
iteration # 2 ecut= 60.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 7.40E-06, avg # of iterations = 4.0
total cpu time spent up to now is 437.1 secs
total energy = -245.43741329 Ry
Harris-Foulkes estimate = -245.43941844 Ry
estimated scf accuracy < 0.00868392 Ry
iteration # 3 ecut= 60.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 7.40E-06, avg # of iterations = 2.0
total cpu time spent up to now is 439.7 secs
total energy = -245.43771319 Ry
Harris-Foulkes estimate = -245.43786966 Ry
estimated scf accuracy < 0.00230925 Ry
iteration # 4 ecut= 60.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 2.41E-06, avg # of iterations = 3.0
total cpu time spent up to now is 442.7 secs
total energy = -245.43848339 Ry
Harris-Foulkes estimate = -245.43819292 Ry
estimated scf accuracy < 0.00010167 Ry
iteration # 5 ecut= 60.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.06E-07, avg # of iterations = 4.0
total cpu time spent up to now is 446.2 secs
total energy = -245.43851811 Ry
Harris-Foulkes estimate = -245.43852832 Ry
estimated scf accuracy < 0.00006408 Ry
iteration # 6 ecut= 60.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 6.68E-08, avg # of iterations = 4.0
total cpu time spent up to now is 449.5 secs
total energy = -245.43854461 Ry
Harris-Foulkes estimate = -245.43854219 Ry
estimated scf accuracy < 0.00002518 Ry
iteration # 7 ecut= 60.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 2.62E-08, avg # of iterations = 3.0
total cpu time spent up to now is 452.5 secs
total energy = -245.43854864 Ry
Harris-Foulkes estimate = -245.43854798 Ry
estimated scf accuracy < 0.00000103 Ry
iteration # 8 ecut= 60.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.07E-09, avg # of iterations = 4.0
total cpu time spent up to now is 455.6 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 9044 PWs) bands (ev):
-15.1682 -14.9590 -13.7701 -13.6116 -12.5210 -12.1669 -11.7902 -11.5731
-11.0221 -10.9456 -8.9825 -8.6578 -8.4327 -8.3653 -8.2623 -8.2004
-6.3434 -6.0124 -5.9503 -5.8789 -5.7384 -5.4156 -4.4494 -4.3883
-4.3725 -4.0877 -3.5780 -3.4554 -3.4203 -3.4035 -3.0918 -2.9096
-2.8586 -2.6079 -2.2444 -2.2135 -2.0035 -1.7776 -1.6892 -1.3987
-1.1443 -1.0228 -0.7065 0.2012 0.4028 0.6886 1.0815 1.2285
highest occupied level (ev): 1.2285
! total energy = -245.43854903 Ry
Harris-Foulkes estimate = -245.43854899 Ry
estimated scf accuracy < 0.00000008 Ry
The total energy is the sum of the following terms:
one-electron contribution = -188.60308079 Ry
hartree contribution = 126.87110156 Ry
xc contribution = -80.43400997 Ry
ewald contribution = -103.27255983 Ry
convergence has been achieved in 8 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.00623488 0.00031038 0.00463496
atom 2 type 1 force = -0.00647937 0.00519044 -0.00807187
atom 3 type 1 force = -0.00169757 0.00518644 0.00317824
atom 4 type 1 force = 0.00430391 -0.00031880 -0.00478671
atom 5 type 1 force = 0.00300156 -0.00441258 -0.00208209
atom 6 type 2 force = -0.00470519 0.00522656 -0.00249600
atom 7 type 2 force = 0.00210936 -0.00011141 -0.00205224
atom 8 type 2 force = 0.00345501 0.00332917 -0.00232702
atom 9 type 2 force = 0.00016496 -0.00115826 -0.00117337
atom 10 type 1 force = -0.00623488 -0.00031038 -0.00463496
atom 11 type 1 force = 0.00647937 -0.00519044 0.00807187
atom 12 type 1 force = 0.00169757 -0.00518644 -0.00317824
atom 13 type 1 force = -0.00430391 0.00031880 0.00478671
atom 14 type 1 force = -0.00300156 0.00441258 0.00208209
atom 15 type 2 force = 0.00470519 -0.00522656 0.00249600
atom 16 type 2 force = -0.00210936 0.00011141 0.00205224
atom 17 type 2 force = -0.00345501 -0.00332917 0.00232702
atom 18 type 2 force = -0.00016496 0.00115826 0.00117337
atom 19 type 1 force = 0.00557181 -0.00240345 0.00062071
atom 20 type 1 force = -0.00618241 0.00745018 -0.00459059
atom 21 type 1 force = -0.00238407 0.00081846 -0.00163354
atom 22 type 1 force = 0.00402042 0.00459852 0.00257358
atom 23 type 1 force = 0.00225101 -0.00046755 0.00512711
atom 24 type 2 force = -0.00484888 0.00552898 -0.00118225
atom 25 type 2 force = 0.00171936 -0.00103682 -0.00260527
atom 26 type 2 force = 0.00275691 0.00113991 -0.00359559
atom 27 type 2 force = 0.00056742 -0.00101217 -0.00193382
atom 28 type 1 force = -0.00557181 0.00240345 -0.00062071
atom 29 type 1 force = 0.00618241 -0.00745018 0.00459059
atom 30 type 1 force = 0.00238407 -0.00081846 0.00163354
atom 31 type 1 force = -0.00402042 -0.00459852 -0.00257358
atom 32 type 1 force = -0.00225101 0.00046755 -0.00512711
atom 33 type 2 force = 0.00484888 -0.00552898 0.00118225
atom 34 type 2 force = -0.00171936 0.00103682 0.00260527
atom 35 type 2 force = -0.00275691 -0.00113991 0.00359559
atom 36 type 2 force = -0.00056742 0.00101217 0.00193382
Total force = 0.038316 Total SCF correction = 0.000442
entering subroutine stress ...
total stress (Ry/bohr**3) (kbar) P= 0.98
-0.00001251 -0.00002777 0.00000195 -1.84 -4.08 0.29
-0.00002777 0.00001012 0.00000033 -4.08 1.49 0.05
0.00000195 0.00000033 0.00002235 0.29 0.05 3.29
number of scf cycles = 13
number of bfgs steps = 12
enthalpy old = -245.4363451560 Ry
enthalpy new = -245.4385490259 Ry
CASE: enthalpy_new < enthalpy_old
new trust radius = 0.0452080981 bohr
new conv_thr = 0.0000002204 Ry
new unit-cell volume = 2269.69380 a.u.^3 ( 336.33392 Ang^3 )
CELL_PARAMETERS (alat= 15.02417331)
1.055607205 0.027409065 0.028502910
0.026667884 0.717501082 0.027180823
-0.666594154 0.010350432 0.867505923
ATOMIC_POSITIONS (crystal)
C 0.112813681 0.007348207 0.340507396
C 0.129225411 0.156843016 0.225443116
C 0.042789862 0.108533256 0.033182193
C 0.043874673 0.265871108 -0.094048992
C 0.026699163 -0.206172072 0.274650438
H 0.179703748 0.039430722 0.487554535
H 0.208591839 0.311959748 0.279482641
H 0.111534600 0.427520752 -0.041163889
H 0.022334761 -0.326930164 0.368980201
C -0.112813681 -0.007348207 -0.340507396
C -0.129225411 -0.156843016 -0.225443116
C -0.042789862 -0.108533256 -0.033182193
C -0.043874673 -0.265871108 0.094048992
C -0.026699163 0.206172072 -0.274650438
H -0.179703748 -0.039430722 -0.487554535
H -0.208591839 -0.311959748 -0.279482641
H -0.111534600 -0.427520752 0.041163889
H -0.022334761 0.326930164 -0.368980201
C 0.612699275 0.506973717 0.340349350
C 0.629400658 0.656806244 0.225690299
C 0.542597131 0.608286107 0.032951483
C 0.544163959 0.766181206 -0.093576176
C 0.526910626 0.293878084 0.275027849
H 0.679829790 0.539178704 0.487698183
H 0.708645028 0.811726348 0.279574456
H 0.611480058 0.927419160 -0.041130815
H 0.522260334 0.172842073 0.368870906
C 0.387300725 0.493026283 -0.340349350
C 0.370599342 0.343193756 -0.225690299
C 0.457402869 0.391713893 -0.032951483
C 0.455836041 0.233818794 0.093576176
C 0.473089374 0.706121916 -0.275027849
H 0.320170210 0.460821296 -0.487698183
H 0.291354972 0.188273652 -0.279574456
H 0.388519942 0.072580840 0.041130815
H 0.477739666 0.827157927 -0.368870906
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