Program THERMO_PW v.6.2 (svn rev. 13949:13950) starts on 12Jan2021 at 19:19:53 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); "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); 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 24 processors MPI processes distributed on 2 nodes K-points division: npool = 4 R & G space division: proc/nbgrp/npool/nimage = 6 Reading input from _temporary_1 file Ga.pz.UPF: wavefunction(s) 4S 3D renormalized file P.pz.UPF: wavefunction(s) 3P renormalized Info: using nr1, nr2, nr3 values from input Doing a phonon dispersion calculation Use what='plot_bz' to visualize the BZ path Computing the harmonic thermodynamic properties FFT mesh: ( 60, 60, 576 ) Bravais lattice: ibrav= 4: hexagonal Cell parameters: alat= 7.265000 a.u., c/a= 9.839000 Starting primitive lattice vectors: crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 9.839000 ) Starting reciprocal lattice vectors: reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 0.000000 ) b(2) = ( 0.000000 1.154701 0.000000 ) b(3) = ( 0.000000 0.000000 0.101636 ) Starting atomic positions in Cartesian axes: site n. atom positions (alat units) 1 Ga tau( 1) = ( 0.0000000 0.0000000 4.8692213 ) 2 Ga tau( 2) = ( 0.0000000 0.0000000 2.4457579 ) 3 Ga tau( 3) = ( 0.0000005 0.5773506 0.8316381 ) 4 Ga tau( 4) = ( 0.0000005 0.5773506 4.0627062 ) 5 Ga tau( 5) = ( 0.5000000 0.2886757 1.6377331 ) 6 Ga tau( 6) = ( 0.5000000 0.2886757 3.2566057 ) 7 Ga tau( 7) = ( 0.0000000 0.0000000 9.8596775 ) 8 Ga tau( 8) = ( 0.0000000 0.0000000 7.3873236 ) 9 Ga tau( 9) = ( 0.0000005 0.5773506 5.7282282 ) 10 Ga tau( 10) = ( 0.0000005 0.5773506 9.0514033 ) 11 Ga tau( 11) = ( 0.5000000 0.2886757 6.5822355 ) 12 Ga tau( 12) = ( 0.5000000 0.2886757 8.2468522 ) 13 P tau( 13) = ( 0.0000000 0.0000000 0.6321804 ) 14 P tau( 14) = ( 0.0000000 0.0000000 3.0572119 ) 15 P tau( 15) = ( 0.0000005 0.5773506 1.4390865 ) 16 P tau( 16) = ( 0.0000005 0.5773506 4.6705137 ) 17 P tau( 17) = ( 0.5000000 0.2886757 2.2453301 ) 18 P tau( 18) = ( 0.5000000 0.2886757 3.8640354 ) 19 As tau( 19) = ( 0.0000000 0.0000000 5.5026601 ) 20 As tau( 20) = ( 0.0000000 0.0000000 8.0204323 ) 21 As tau( 21) = ( 0.0000005 0.5773506 6.3563080 ) 22 P tau( 22) = ( 0.0000005 0.5773506 9.6591348 ) 23 P tau( 23) = ( 0.5000000 0.2886757 7.1884530 ) 24 P tau( 24) = ( 0.5000000 0.2886757 8.8526393 ) Starting atomic positions in crystallographic axes: site n. atom positions (cryst. coord.) 1 Ga tau( 1) = ( 0.0000000 0.0000000 0.4948899 ) 2 Ga tau( 2) = ( 0.0000000 0.0000000 0.2485779 ) 3 Ga tau( 3) = ( 0.3333340 0.6666670 0.0845247 ) 4 Ga tau( 4) = ( 0.3333340 0.6666670 0.4129186 ) 5 Ga tau( 5) = ( 0.6666670 0.3333340 0.1664532 ) 6 Ga tau( 6) = ( 0.6666670 0.3333340 0.3309895 ) 7 Ga tau( 7) = ( 0.0000000 0.0000000 1.0021016 ) 8 Ga tau( 8) = ( 0.0000000 0.0000000 0.7508206 ) 9 Ga tau( 9) = ( 0.3333340 0.6666670 0.5821962 ) 10 Ga tau( 10) = ( 0.3333340 0.6666670 0.9199516 ) 11 Ga tau( 11) = ( 0.6666670 0.3333340 0.6689944 ) 12 Ga tau( 12) = ( 0.6666670 0.3333340 0.8381799 ) 13 P tau( 13) = ( 0.0000000 0.0000000 0.0642525 ) 14 P tau( 14) = ( 0.0000000 0.0000000 0.3107238 ) 15 P tau( 15) = ( 0.3333340 0.6666670 0.1462635 ) 16 P tau( 16) = ( 0.3333340 0.6666670 0.4746939 ) 17 P tau( 17) = ( 0.6666670 0.3333340 0.2282071 ) 18 P tau( 18) = ( 0.6666670 0.3333340 0.3927264 ) 19 As tau( 19) = ( 0.0000000 0.0000000 0.5592703 ) 20 As tau( 20) = ( 0.0000000 0.0000000 0.8151674 ) 21 As tau( 21) = ( 0.3333340 0.6666670 0.6460319 ) 22 P tau( 22) = ( 0.3333340 0.6666670 0.9817192 ) 23 P tau( 23) = ( 0.6666670 0.3333340 0.7306081 ) 24 P tau( 24) = ( 0.6666670 0.3333340 0.8997499 ) The point group 72 C_3v (3m) is compatible with the Bravais lattice. The rotation matrices with the order used inside thermo_pw are: 6 Sym. Ops. (no inversion) found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.000 0.000 0.000 ) ( 0.000 1.000 0.000 ) ( 0.000 0.000 1.000 ) isym = 2 120 deg rotation - cryst. axis [0,0,1] cryst. s( 2) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -0.500 -0.866 0.000 ) ( 0.866 -0.500 0.000 ) ( 0.000 0.000 1.000 ) isym = 3 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 3) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.500 0.866 0.000 ) ( -0.866 -0.500 0.000 ) ( 0.000 0.000 1.000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 4) = ( -1.000 0.000 0.000 ) ( 0.000 1.000 0.000 ) ( 0.000 0.000 1.000 ) isym = 5 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 5) = ( 0.500 0.866 0.000 ) ( 0.866 -0.500 0.000 ) ( 0.000 0.000 1.000 ) isym = 6 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 6) = ( 0.500 -0.866 0.000 ) ( -0.866 -0.500 0.000 ) ( 0.000 0.000 1.000 ) point group C_3v (3m) there are 3 classes the character table: E 2C3 3s_v A_1 1.00 1.00 1.00 A_2 1.00 1.00 -1.00 E 2.00 -1.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity 2C3 2 3 120 deg rotation - cryst. axis [0,0,1] 3s_v 4 5 6 inv. 180 deg rotation - cart. axis [1,0,0] Space group identification, 6 symmetries: Bravais lattice 4 hexagonal Point group number 13 / 72 C_3v (3m) Nonsymmorphic operations not found: All fractional translations vanish Symmetries of the point group in standard order 1 E 1 2 3z 27 3 3-z 28 4 i2x 36 5 i2110 64 6 i2010 63 Space group nymber 156 Space group P3m1 (group number 156). The origin coincides with the ITA tables. The Laue class is D_3d (-3m) ---------------------------------------------------------------------- Ions are relaxed in each calculation ---------------------------------------------------------------------- Total mass of this unit cell 1340.2062 a.m.u. Density of this solid 4596.52 kg/m^3 4.5965 g/cm^3 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Doing a self-consistent calculation ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Data found on file Total energy = -4257.85736049 Ry Stress (kbar) -0.3940447 -0.0000000 0.0000000 -0.0000000 -0.3940447 0.0000000 0.0000000 0.0000000 2.6273996 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Computing geometry 1 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Title line not specified: using 'default'. Reading data from directory: ./tmp/g1/GaPAs6h.save/ IMPORTANT: XC functional enforced from input : Exchange-correlation = PZ ( 1 1 0 0 0 0) Any further DFT definition will be discarded Please, verify this is what you really want file Ga.pz.UPF: wavefunction(s) 4S 3D renormalized file P.pz.UPF: wavefunction(s) 3P renormalized Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 363 193 55 135104 52665 8080 Max 365 194 57 135119 52716 8105 Sum 2185 1159 337 810689 316073 48543 1 / 4 q-points for this run, from 4 to 4: N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 0.000000000 0.288675135 0.000000000 3 0.000000000 -0.577350269 0.000000000 4 0.250000000 0.433012702 0.000000000 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Doing all calculation of geometry 1 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ -------------------------- Calculation of q = 0.2500000 0.4330127 0.0000000 -------------------------- Bands found: reading from ./tmp/g1/_ph0/ Reading data from directory: ./tmp/g1/_ph0/GaPAs6h.save/ IMPORTANT: XC functional enforced from input : Exchange-correlation = PZ ( 1 1 0 0 0 0) Any further DFT definition will be discarded Please, verify this is what you really want file Ga.pz.UPF: wavefunction(s) 4S 3D renormalized file P.pz.UPF: wavefunction(s) 3P renormalized Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 363 193 61 135104 52665 9275 Max 365 194 62 135119 52716 9294 Sum 2185 1159 367 810689 316073 55711 Restart in Phonon calculation default bravais-lattice index = 4 lattice parameter (alat) = 7.2650 a.u. unit-cell volume = 3267.2958 (a.u.)^3 number of atoms/cell = 24 number of atomic types = 3 kinetic-energy cut-off = 80.0000 Ry charge density cut-off = 600.0000 Ry convergence threshold = 1.0E-14 beta = 0.2000 number of iterations used = 4 Exchange-correlation = PZ ( 1 1 0 0 0 0) celldm(1)= 7.26500 celldm(2)= 0.00000 celldm(3)= 9.83900 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.0000 0.0000 0.0000 ) a(2) = ( -0.5000 0.8660 0.0000 ) a(3) = ( 0.0000 0.0000 9.8390 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.0000 0.5774 0.0000 ) b(2) = ( 0.0000 1.1547 0.0000 ) b(3) = ( 0.0000 0.0000 0.1016 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Ga 69.7230 tau( 1) = ( 0.00000 0.00000 4.86922 ) 2 Ga 69.7230 tau( 2) = ( 0.00000 0.00000 2.44576 ) 3 Ga 69.7230 tau( 3) = ( 0.00000 0.57735 0.83164 ) 4 Ga 69.7230 tau( 4) = ( 0.00000 0.57735 4.06271 ) 5 Ga 69.7230 tau( 5) = ( 0.50000 0.28868 1.63773 ) 6 Ga 69.7230 tau( 6) = ( 0.50000 0.28868 3.25661 ) 7 Ga 69.7230 tau( 7) = ( 0.00000 0.00000 9.85968 ) 8 Ga 69.7230 tau( 8) = ( 0.00000 0.00000 7.38732 ) 9 Ga 69.7230 tau( 9) = ( 0.00000 0.57735 5.72823 ) 10 Ga 69.7230 tau( 10) = ( 0.00000 0.57735 9.05140 ) 11 Ga 69.7230 tau( 11) = ( 0.50000 0.28868 6.58224 ) 12 Ga 69.7230 tau( 12) = ( 0.50000 0.28868 8.24685 ) 13 P 30.9738 tau( 13) = ( 0.00000 0.00000 0.63218 ) 14 P 30.9738 tau( 14) = ( 0.00000 0.00000 3.05721 ) 15 P 30.9738 tau( 15) = ( 0.00000 0.57735 1.43909 ) 16 P 30.9738 tau( 16) = ( 0.00000 0.57735 4.67051 ) 17 P 30.9738 tau( 17) = ( 0.50000 0.28868 2.24533 ) 18 P 30.9738 tau( 18) = ( 0.50000 0.28868 3.86404 ) 19 As 74.9220 tau( 19) = ( 0.00000 0.00000 5.50266 ) 20 As 74.9220 tau( 20) = ( 0.00000 0.00000 8.02043 ) 21 As 74.9220 tau( 21) = ( 0.00000 0.57735 6.35631 ) 22 P 30.9738 tau( 22) = ( 0.00000 0.57735 9.65913 ) 23 P 30.9738 tau( 23) = ( 0.50000 0.28868 7.18845 ) 24 P 30.9738 tau( 24) = ( 0.50000 0.28868 8.85264 ) Computing dynamical matrix for q = ( 0.2500000 0.4330127 0.0000000 ) No symmetry! G cutoff = 802.1632 ( 135118 G-vectors) FFT grid: ( 60, 60,576) G cutoff = 427.8204 ( 52667 G-vectors) smooth grid: ( 45, 45,432) number of k points= 96 PseudoPot. # 1 for Ga read from file: ../../../../../../../pseudo/Ga.pz.UPF MD5 check sum: 4afd28022f56a0d08ff192899fd1b3f4 Pseudo is Projector augmented-wave + core cor, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415 Shape of augmentation charge: BESSEL Using radial grid of 1205 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for P read from file: ../../../../../../../pseudo/P.pz.UPF MD5 check sum: f7e72df6a1e97fa3813c4df1f43aeb31 Pseudo is Projector augmented-wave + core cor, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415 Shape of augmentation charge: PSQ Using radial grid of 1147 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for As read from file: ../../../../../../../pseudo/As.pz.UPF MD5 check sum: 40c6ab5c5a6325e9acbfb9ceb9aac775 Pseudo is Projector augmented-wave + core cor, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415 Shape of augmentation charge: PSQ Using radial grid of 1209 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients Mode symmetry, C_1 (1) point group: Atomic displacements: There are 72 irreducible representations Representation 1 1 modes -A Done Representation 2 1 modes -A Done Representation 3 1 modes -A Done Representation 4 1 modes -A Done Representation 5 1 modes -A Done Representation 6 1 modes -A Done Representation 7 1 modes -A Done Representation 8 1 modes -A Done Representation 9 1 modes -A Done Representation 10 1 modes -A Done Representation 11 1 modes -A Done Representation 12 1 modes -A Done Representation 13 1 modes -A Done Representation 14 1 modes -A Done Representation 15 1 modes -A Done Representation 16 1 modes -A Done Representation 17 1 modes -A Done Representation 18 1 modes -A Done Representation 19 1 modes -A Done Representation 20 1 modes -A Done Representation 21 1 modes -A Done Representation 22 1 modes -A Done Representation 23 1 modes -A Done Representation 24 1 modes -A Done Representation 25 1 modes -A Done Representation 26 1 modes -A Done Representation 27 1 modes -A Done Representation 28 1 modes -A Done Representation 29 1 modes -A Done Representation 30 1 modes -A Done Representation 31 1 modes -A Done Representation 32 1 modes -A Done Representation 33 1 modes -A Done Representation 34 1 modes -A Done Representation 35 1 modes -A Done Representation 36 1 modes -A Done Representation 37 1 modes -A Done Representation 38 1 modes -A Done Representation 39 1 modes -A Done Representation 40 1 modes -A Done Representation 41 1 modes -A Done Representation 42 1 modes -A Done Representation 43 1 modes -A Done Representation 44 1 modes -A Done Representation 45 1 modes -A Done Representation 46 1 modes -A Done Representation 47 1 modes -A Done Representation 48 1 modes -A Done Representation 49 1 modes -A Done Representation 50 1 modes -A Done Representation 51 1 modes -A Done Representation 52 1 modes -A Done Representation 53 1 modes -A Done Representation 54 1 modes -A Done Representation 55 1 modes -A Done Representation 56 1 modes -A Done Representation 57 1 modes -A Done Representation 58 1 modes -A Done Representation 59 1 modes -A Done Representation 60 1 modes -A Done Representation 61 1 modes -A Done Representation 62 1 modes -A Done Representation 63 1 modes -A Done Representation 64 1 modes -A Done Representation 65 1 modes -A Done Representation 66 1 modes -A To be done Representation 67 1 modes -A To be done Representation 68 1 modes -A To be done Representation 69 1 modes -A To be done Representation 70 1 modes -A To be done Representation 71 1 modes -A To be done Representation 72 1 modes -A To be done Compute atoms: 2, 8, 11, 14, 22, 23, 24, PHONON : 2518.94s CPU 3398.13s WALL ( 1 calls) Representation # 66 mode # 66 Self-consistent Calculation End of self-consistent calculation Convergence has been achieved Representation # 67 mode # 67 Self-consistent Calculation iter # 1 total cpu time : 6252.0 secs av.it.: 4.3 thresh= 1.000E-02 alpha_mix = 0.200 |ddv_scf|^2 = 6.670E-07 iter # 2 total cpu time : 8405.7 secs av.it.: 12.1 thresh= 8.167E-05 alpha_mix = 0.200 |ddv_scf|^2 = 2.114E-06 iter # 3 total cpu time : 10299.2 secs av.it.: 11.1 thresh= 1.454E-04 alpha_mix = 0.200 |ddv_scf|^2 = 7.780E-05 iter # 4 total cpu time : 12216.1 secs av.it.: 9.2 thresh= 8.821E-04 alpha_mix = 0.200 |ddv_scf|^2 = 2.200E-06 iter # 5 total cpu time : 13937.1 secs av.it.: 13.7 thresh= 1.483E-04 alpha_mix = 0.200 |ddv_scf|^2 = 3.220E-04 iter # 6 total cpu time : 15634.7 secs av.it.: 9.9 thresh= 1.795E-03 alpha_mix = 0.200 |ddv_scf|^2 = 1.688E-06 iter # 7 total cpu time : 17158.9 secs av.it.: 9.2 thresh= 1.299E-04 alpha_mix = 0.200 |ddv_scf|^2 = 2.061E-06 iter # 8 total cpu time : 18942.2 secs av.it.: 14.4 thresh= 1.436E-04 alpha_mix = 0.200 |ddv_scf|^2 = 1.956E-04 iter # 9 total cpu time : 20629.8 secs av.it.: 11.7 thresh= 1.399E-03 alpha_mix = 0.200 |ddv_scf|^2 = 5.619E-04 iter # 10 total cpu time : 22323.5 secs av.it.: 9.0 thresh= 2.370E-03 alpha_mix = 0.200 |ddv_scf|^2 = 1.531E-06 iter # 11 total cpu time : 23934.3 secs av.it.: 12.9 thresh= 1.237E-04 alpha_mix = 0.200 |ddv_scf|^2 = 2.550E-05 iter # 12 total cpu time : 25620.5 secs av.it.: 12.5 thresh= 5.050E-04 alpha_mix = 0.200 |ddv_scf|^2 = 1.107E-04 iter # 13 total cpu time : 27423.1 secs av.it.: 11.4 thresh= 1.052E-03 alpha_mix = 0.200 |ddv_scf|^2 = 3.304E-06 iter # 14 total cpu time : 29214.0 secs av.it.: 13.3 thresh= 1.818E-04 alpha_mix = 0.200 |ddv_scf|^2 = 5.677E-05 iter # 15 total cpu time : 31020.3 secs av.it.: 11.6 thresh= 7.535E-04 alpha_mix = 0.200 |ddv_scf|^2 = 4.836E-04 iter # 16 total cpu time : 32568.1 secs av.it.: 11.2 thresh= 2.199E-03 alpha_mix = 0.200 |ddv_scf|^2 = 1.630E-04 iter # 17 total cpu time : 34417.6 secs av.it.: 12.4 thresh= 1.277E-03 alpha_mix = 0.200 |ddv_scf|^2 = 1.705E-03 iter # 18 total cpu time : 35984.5 secs av.it.: 10.1 thresh= 4.129E-03 alpha_mix = 0.200 |ddv_scf|^2 = 1.571E-04 iter # 19 total cpu time : 37820.4 secs av.it.: 14.1 thresh= 1.253E-03 alpha_mix = 0.200 |ddv_scf|^2 = 1.927E-02 iter # 20 total cpu time : 39593.3 secs av.it.: 11.6 thresh= 1.000E-02 alpha_mix = 0.200 |ddv_scf|^2 = 8.254E-03 iter # 21 total cpu time : 41293.0 secs av.it.: 10.7 thresh= 9.085E-03 alpha_mix = 0.200 |ddv_scf|^2 = 7.298E-03 iter # 22 total cpu time : 43061.0 secs av.it.: 11.5 thresh= 8.543E-03 alpha_mix = 0.200 |ddv_scf|^2 = 7.497E-03 iter # 23 total cpu time : 44733.3 secs av.it.: 12.8 thresh= 8.659E-03 alpha_mix = 0.200 |ddv_scf|^2 = 3.343E-01 iter # 24 total cpu time : 46652.5 secs av.it.: 13.8 thresh= 1.000E-02 alpha_mix = 0.200 |ddv_scf|^2 = 9.926E-02 iter # 25 total cpu time : 48361.1 secs av.it.: 14.4 thresh= 1.000E-02 alpha_mix = 0.200 |ddv_scf|^2 = 2.208E+00 iter # 26 total cpu time : 50079.4 secs av.it.: 15.0 thresh= 1.000E-02 alpha_mix = 0.200 |ddv_scf|^2 = 1.418E+00 iter # 27 total cpu time : 51999.0 secs av.it.: 15.0 thresh= 1.000E-02 alpha_mix = 0.200 |ddv_scf|^2 = 6.510E+00 iter # 28 total cpu time : 53581.8 secs av.it.: 17.6 thresh= 1.000E-02 alpha_mix = 0.200 |ddv_scf|^2 = 7.907E+01 iter # 29 total cpu time : 55244.5 secs av.it.: 16.9 thresh= 1.000E-02 alpha_mix = 0.200 |ddv_scf|^2 = 4.155E+01 iter # 30 total cpu time : 57017.9 secs av.it.: 18.6 thresh= 1.000E-02 alpha_mix = 0.200 |ddv_scf|^2 = 3.332E+02 iter # 31 total cpu time : 58673.0 secs av.it.: 18.2 thresh= 1.000E-02 alpha_mix = 0.200 |ddv_scf|^2 = 4.867E+02 iter # 32 total cpu time : 60511.9 secs av.it.: 20.9 thresh= 1.000E-02 alpha_mix = 0.200 |ddv_scf|^2 = 1.234E+04 iter # 33 total cpu time : 62171.2 secs av.it.: 21.1 thresh= 1.000E-02 alpha_mix = 0.200 |ddv_scf|^2 = 1.294E+04 iter # 34 total cpu time : 63874.0 secs av.it.: 22.2 thresh= 1.000E-02 alpha_mix = 0.200 |ddv_scf|^2 = 2.727E+04 iter # 35 total cpu time : 65661.4 secs av.it.: 22.7 thresh= 1.000E-02 alpha_mix = 0.200 |ddv_scf|^2 = 2.367E+04 iter # 36 total cpu time : 67333.2 secs av.it.: 24.5 thresh= 1.000E-02 alpha_mix = 0.200 |ddv_scf|^2 = 1.158E+06 iter # 37 total cpu time : 69314.0 secs av.it.: 26.2 thresh= 1.000E-02 alpha_mix = 0.200 |ddv_scf|^2 = 1.659E+07 iter # 38 total cpu time : 71375.0 secs av.it.: 26.8 thresh= 1.000E-02 alpha_mix = 0.200 |ddv_scf|^2 = 8.348E+06 iter # 39 total cpu time : 73296.3 secs av.it.: 25.5 thresh= 1.000E-02 alpha_mix = 0.200 |ddv_scf|^2 = 6.382E+05 iter # 40 total cpu time : 75208.4 secs av.it.: 26.8 thresh= 1.000E-02 alpha_mix = 0.200 |ddv_scf|^2 = 2.269E+07 iter # 41 total cpu time : 77304.4 secs av.it.: 29.6 thresh= 1.000E-02 alpha_mix = 0.200 |ddv_scf|^2 = 1.436E+09 iter # 42 total cpu time : 79225.5 secs av.it.: 29.2 thresh= 1.000E-02 alpha_mix = 0.200 |ddv_scf|^2 = 2.488E+08 iter # 43 total cpu time : 81054.7 secs av.it.: 28.2 thresh= 1.000E-02 alpha_mix = 0.200 |ddv_scf|^2 = 1.030E+07 iter # 44 total cpu time : 82922.4 secs av.it.: 27.4 thresh= 1.000E-02 alpha_mix = 0.200 |ddv_scf|^2 = 2.504E+08 iter # 45 total cpu time : 84727.6 secs av.it.: 30.9 thresh= 1.000E-02 alpha_mix = 0.200 |ddv_scf|^2 = 2.515E+09 iter # 46 total cpu time : 86521.8 secs av.it.: 31.1 thresh= 1.000E-02 alpha_mix = 0.200 |ddv_scf|^2 = 8.195E+09 iter # 47 total cpu time : 88306.5 secs av.it.: 31.2 thresh= 1.000E-02 alpha_mix = 0.200 |ddv_scf|^2 = 3.223E+09 iter # 48 total cpu time : 90170.3 secs av.it.: 31.4 thresh= 1.000E-02 alpha_mix = 0.200 |ddv_scf|^2 = 8.030E+09 iter # 49 total cpu time : 92138.2 secs av.it.: 34.3 thresh= 1.000E-02 alpha_mix = 0.200 |ddv_scf|^2 = 4.837E+11 iter # 50 total cpu time : 94231.6 secs av.it.: 34.4 thresh= 1.000E-02 alpha_mix = 0.200 |ddv_scf|^2 = 5.041E+11 iter # 51 total cpu time : 96402.4 secs av.it.: 35.3 thresh= 1.000E-02 alpha_mix = 0.200 |ddv_scf|^2 = 3.681E+12 iter # 52 total cpu time : 98570.0 secs av.it.: 35.8 thresh= 1.000E-02 alpha_mix = 0.200 |ddv_scf|^2 = 3.144E+12 iter # 53 total cpu time :100675.4 secs av.it.: 36.7 thresh= 1.000E-02 alpha_mix = 0.200 |ddv_scf|^2 = 2.246E+13 iter # 54 total cpu time :103009.7 secs av.it.: 39.8 thresh= 1.000E-02 alpha_mix = 0.200 |ddv_scf|^2 = 7.589E+14 iter # 55 total cpu time :105378.6 secs av.it.: 39.5 thresh= 1.000E-02 alpha_mix = 0.200 |ddv_scf|^2 = 6.726E+14 iter # 56 total cpu time :107689.1 secs av.it.: 40.6 thresh= 1.000E-02 alpha_mix = 0.200 |ddv_scf|^2 = 4.876E+15 iter # 57 total cpu time :109946.2 secs av.it.: 40.8 thresh= 1.000E-02 alpha_mix = 0.200 |ddv_scf|^2 = 4.653E+15 iter # 58 total cpu time :112177.2 secs av.it.: 42.5 thresh= 1.000E-02 alpha_mix = 0.200 |ddv_scf|^2 = 7.605E+16 iter # 59 total cpu time :114466.0 secs av.it.: 45.1 thresh= 1.000E-02 alpha_mix = 0.200 |ddv_scf|^2 = 1.129E+18 iter # 60 total cpu time :116978.9 secs av.it.: 45.2 thresh= 1.000E-02 alpha_mix = 0.200 |ddv_scf|^2 = 8.757E+17 iter # 61 total cpu time :119489.7 secs av.it.: 46.3 thresh= 1.000E-02 alpha_mix = 0.200 |ddv_scf|^2 = 7.412E+18 iter # 62 total cpu time :121861.5 secs av.it.: 46.7 thresh= 1.000E-02 alpha_mix = 0.200 |ddv_scf|^2 = 8.201E+18 iter # 63 total cpu time :124426.0 secs av.it.: 48.8 thresh= 1.000E-02 alpha_mix = 0.200 |ddv_scf|^2 = 2.500E+20 iter # 64 total cpu time :126824.0 secs av.it.: 50.0 thresh= 1.000E-02 alpha_mix = 0.200 |ddv_scf|^2 = 1.473E+21 iter # 65 total cpu time :129418.5 secs av.it.: 50.7 thresh= 1.000E-02 alpha_mix = 0.200 |ddv_scf|^2 = 1.092E+21 iter # 66 total cpu time :132062.6 secs av.it.: 51.8 thresh= 1.000E-02 alpha_mix = 0.200 |ddv_scf|^2 = 1.281E+22 iter # 67 total cpu time :134629.2 secs av.it.: 52.4 thresh= 1.000E-02 alpha_mix = 0.200 |ddv_scf|^2 = 1.670E+22 iter # 68 total cpu time :137252.4 secs av.it.: 54.4 thresh= 1.000E-02 alpha_mix = 0.200 |ddv_scf|^2 = 6.787E+23 iter # 69 total cpu time :140104.6 secs av.it.: 55.8 thresh= 1.000E-02 alpha_mix = 0.200 |ddv_scf|^2 = 1.652E+24 iter # 70 total cpu time :142802.9 secs av.it.: 55.9 thresh= 1.000E-02 alpha_mix = 0.200 |ddv_scf|^2 = 1.428E+24 iter # 71 total cpu time :145650.9 secs av.it.: 57.7 thresh= 1.000E-02 alpha_mix = 0.200 |ddv_scf|^2 = 2.508E+25 iter # 72 total cpu time :148389.0 secs av.it.: 58.4 thresh= 1.000E-02 alpha_mix = 0.200 |ddv_scf|^2 = 3.712E+25 iter # 73 total cpu time :151113.0 secs av.it.: 60.6 thresh= 1.000E-02 alpha_mix = 0.200 |ddv_scf|^2 = 1.366E+27 iter # 74 total cpu time :153868.7 secs av.it.: 60.8 thresh= 1.000E-02 alpha_mix = 0.200 |ddv_scf|^2 = 1.504E+27 iter # 75 total cpu time :156590.0 secs av.it.: 61.5 thresh= 1.000E-02 alpha_mix = 0.200 |ddv_scf|^2 = 2.341E+27 iter # 76 total cpu time :159561.1 secs av.it.: 63.4 thresh= 1.000E-02 alpha_mix = 0.200 |ddv_scf|^2 = 5.409E+28 iter # 77 total cpu time :162549.5 secs av.it.: 64.1 thresh= 1.000E-02 alpha_mix = 0.200 |ddv_scf|^2 = 8.295E+28 iter # 78 total cpu time :165645.3 secs av.it.: 66.1 thresh= 1.000E-02 alpha_mix = 0.200 |ddv_scf|^2 = 2.019E+30 iter # 79 total cpu time :168696.6 secs av.it.: 66.5 thresh= 1.000E-02 alpha_mix = 0.200 |ddv_scf|^2 = 1.401E+30 iter # 80 total cpu time :171842.2 secs av.it.: 66.9 thresh= 1.000E-02 alpha_mix = 0.200 |ddv_scf|^2 = 5.327E+30 iter # 81 total cpu time :174937.2 secs av.it.: 69.1 thresh= 1.000E-02 alpha_mix = 0.200 |ddv_scf|^2 = 1.223E+32 iter # 82 total cpu time :177869.7 secs av.it.: 70.0 thresh= 1.000E-02 alpha_mix = 0.200 |ddv_scf|^2 = 1.692E+32 iter # 83 total cpu time :180823.0 secs av.it.: 71.8 thresh= 1.000E-02 alpha_mix = 0.200 |ddv_scf|^2 = 2.589E+33 iter # 84 total cpu time :183926.2 secs av.it.: 72.1 thresh= 1.000E-02 alpha_mix = 0.200 |ddv_scf|^2 = 1.518E+33 iter # 85 total cpu time :187057.5 secs av.it.: 73.0 thresh= 1.000E-02 alpha_mix = 0.200 |ddv_scf|^2 = 1.585E+34 iter # 86 total cpu time :190489.3 secs av.it.: 75.2 thresh= 1.000E-02 alpha_mix = 0.200 |ddv_scf|^2 = 2.542E+35 iter # 87 total cpu time :194094.2 secs av.it.: 75.6 thresh= 1.000E-02 alpha_mix = 0.200 |ddv_scf|^2 = 3.053E+35 iter # 88 total cpu time :197248.3 secs av.it.: 77.1 thresh= 1.000E-02 alpha_mix = 0.200 |ddv_scf|^2 = 3.137E+36 iter # 89 total cpu time :200351.6 secs av.it.: 77.3 thresh= 1.000E-02 alpha_mix = 0.200 |ddv_scf|^2 = 1.870E+36 iter # 90 total cpu time :203638.9 secs av.it.: 79.1 thresh= 1.000E-02 alpha_mix = 0.200 |ddv_scf|^2 = 5.238E+37 iter # 91 total cpu time :207091.0 secs av.it.: 80.6 thresh= 1.000E-02 alpha_mix = 0.200 |ddv_scf|^2 = 4.425E+38 iter # 92 total cpu time :210656.7 secs av.it.: 81.2 thresh= 1.000E-02 alpha_mix = 0.200 |ddv_scf|^2 = 4.869E+38 iter # 93 total cpu time :214010.5 secs av.it.: 82.1 thresh= 1.000E-02 alpha_mix = 0.200 |ddv_scf|^2 = 3.586E+39 iter # 94 total cpu time :217351.3 secs av.it.: 82.7 thresh= 1.000E-02 alpha_mix = 0.200 |ddv_scf|^2 = 2.676E+39 iter # 95 total cpu time :220886.2 secs av.it.: 85.1 thresh= 1.000E-02 alpha_mix = 0.200 |ddv_scf|^2 = 1.618E+41 iter # 96 total cpu time :224465.8 secs av.it.: 86.3 thresh= 1.000E-02 alpha_mix = 0.200 |ddv_scf|^2 = 6.496E+41 iter # 97 total cpu time :227922.0 secs av.it.: 86.6 thresh= 1.000E-02 alpha_mix = 0.200 |ddv_scf|^2 = 6.655E+41 iter # 98 total cpu time :231587.8 secs av.it.: 87.8 thresh= 1.000E-02 alpha_mix = 0.200 |ddv_scf|^2 = 4.655E+42 iter # 99 total cpu time :235366.6 secs av.it.: 88.0 thresh= 1.000E-02 alpha_mix = 0.200 |ddv_scf|^2 = 4.408E+42 iter # 100 total cpu time :239112.3 secs av.it.: 90.9 thresh= 1.000E-02 alpha_mix = 0.200 |ddv_scf|^2 = 4.093E+44 End of self-consistent calculation No convergence has been achieved PHONON : 149857.89s CPU 239138.20s WALL ( 2 calls) INITIALIZATION: phq_setup : 0.44s CPU 3.05s WALL ( 1 calls) phq_init : 2480.62s CPU 3178.20s WALL ( 1 calls) phq_init : 2480.62s CPU 3178.20s WALL ( 1 calls) set_drhoc : 9.01s CPU 9.08s WALL ( 1 calls) init_vloc : 1.72s CPU 1.73s WALL ( 2 calls) init_us_1 : 0.64s CPU 0.65s WALL ( 2 calls) newd : 2.27s CPU 3.29s WALL ( 2 calls) drho : 2418.03s CPU 2779.77s WALL ( 1 calls) DYNAMICAL MATRIX: phqscf : 147338.95s CPU 235740.07s WALL ( 1 calls) phqscf : 147338.95s CPU 235740.07s WALL ( 2 calls) solve_linter : 147222.76s CPU 235373.06s WALL ( 2 calls) drhodv : 115.55s CPU 298.11s WALL ( 1 calls) phqscf : 147338.95s CPU 235740.07s WALL ( 3 calls) solve_linter : 147222.76s CPU 235373.06s WALL ( 2 calls) solve_linter : 147222.76s CPU 235373.06s WALL ( 2 calls) dvqpsi_us : 18.58s CPU 18.88s WALL ( 12 calls) ortho : 379.52s CPU 387.28s WALL ( 1200 calls) cgsolve : 106042.76s CPU 108001.78s WALL ( 1200 calls) incdrhoscf : 2961.82s CPU 3002.15s WALL ( 1200 calls) addusddens : 1190.88s CPU 2075.57s WALL ( 172 calls) vpsifft : 5883.56s CPU 5989.27s WALL ( 1188 calls) dv_of_drho : 9.83s CPU 10.40s WALL ( 100 calls) mix_pot : 634.89s CPU 11146.16s WALL ( 100 calls) newdq : 752.33s CPU 778.39s WALL ( 100 calls) adddvscf : 355.36s CPU 365.15s WALL ( 1188 calls) drhodvus : 89.89s CPU 660.66s WALL ( 1 calls) dvqpsi_us : 18.58s CPU 18.88s WALL ( 12 calls) dvqpsi_us_on : 9.06s CPU 9.13s WALL ( 12 calls) cgsolve : 106042.76s CPU 108001.78s WALL ( 1200 calls) ch_psi : 104269.70s CPU 106032.37s WALL ( 71397 calls) ch_psi : 104269.70s CPU 106032.37s WALL ( 71397 calls) h_psi : 82983.30s CPU 84390.82s WALL ( 71397 calls) last : 15313.65s CPU 15505.05s WALL ( 71397 calls) h_psi : 82983.30s CPU 84390.82s WALL ( 71397 calls) add_vuspsi : 5333.14s CPU 5423.37s WALL ( 71397 calls) incdrhoscf : 2961.82s CPU 3002.15s WALL ( 1200 calls) addusdbec : 205.06s CPU 206.76s WALL ( 2064 calls) drhodvus : 89.89s CPU 660.66s WALL ( 1 calls) General routines calbec : 10801.14s CPU 10886.37s WALL ( 146202 calls) fft : 252.14s CPU 256.97s WALL ( 1031 calls) ffts : 3.42s CPU 3.52s WALL ( 430 calls) fftw : 66879.28s CPU 68029.77s WALL (11268228 calls) davcio : 33.86s CPU 82906.06s WALL ( 7484 calls) write_rec : 9.62s CPU 976.59s WALL ( 101 calls) PHONON : 149857.89s CPU 239138.20s WALL ( 3 calls) This run was terminated on: 13:45:33 15Jan2021 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=