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 -------------- next part -------------- &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
