Program D3_toten v.6.5 starts on 25Nov2020 at 8:53:43 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 256 processors MPI processes distributed on 8 nodes K-points division: npool = 2 R & G space division: proc/nbgrp/npool/nimage = 128 ___ ____ __ ____ ____ ____ _ _ ___ ____ ___ / __)(_ _) /__\ ( _ \(_ _)(_ _)( \( )/ __) ( _ \(__ ) \__ \ )( /(__)\ ) / )( _)(_ ) (( (_-. )(_) )(_ \ (___/ (__)(__)(__)(_)\_) (__) (____)(_)\_)\___/ (____/(___/ Waiting for input... _____________ input start _____________ &INPUTD3Q ETHR_PH= 1.0000000000000001E-009, AMASS= 10*0.0000000000000000 , PREFIX="scf.d1 ", OUTDIR="./ ", FILDRHO_DIR="FILDRHO ", D3DIR=" ", FILD3DYN="FILD3DYN/anh ", FILDRHO="drho ", FILD1RHO=" ", FILD2RHO=" ", FILD3RHO=" ", ISTOP= 0, MODE="full ", IVERBOSITY= 0, FIRST= -1, LAST= -1, STEP= 1, OFFSET= 0, SAFE_IO=F, RESTART=T, MAX_TIME= -1.0000000000000000 , MAX_SECONDS= -1, PRINT_STAR=T, PRINT_PERM=F, PRINT_TREV=T, D3_NK1= -1, D3_NK2= -1, D3_NK3= -1, D3_K1= -1, D3_K2= -1, D3_K3= -1, D3_DEGAUSS= -1.0000000000000000 , / _____________ input end _____________ Doing grid dispersion calculation Checking for debug instructions. REMARK: automatic fildrho file names enabled Reading xml data from directory: ./scf.d1.save/ IMPORTANT: XC functional enforced from input : Exchange-correlation= PBE ( 1 4 3 4 0 0 0) Any further DFT definition will be discarded Please, verify this is what you really want file ge_gga_fhi.UPF: wavefunction(s) d f renormalized file sb_gga_fhi.UPF: wavefunction(s) d f renormalized file te_gga_fhi.UPF: wavefunction(s) d f renormalized Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 53 53 15 1832 1832 269 Max 54 54 16 1838 1838 273 Sum 6871 6871 1923 234867 234867 34781 Reading collected, re-writing distributed wavefunctions Message from routine kpoint_grid: ATTENTION: skip check of k-points equivalence Looking for irreducible triplets out of 32 possibilities: 1: ( 0.0000 0.0000 0.0000 ) ( 0.0000 0.0000 0.0000 ) ( -0.0000 -0.0000 -0.0000 ) -->_Q1.0_0_0_Q2.0_0_0_Q3.0_0_0 2: ( 0.0000 0.0000 0.0000 ) ( 0.7281 1.2611 -0.1712 ) ( -0.7281 -1.2611 0.1712 ) -->_Q1.0_0_0_Q2.0_0_-1o2_Q3.0_0_1o2 3: ( 0.0000 0.0000 0.0000 ) ( 1.4562 0.0000 -0.3424 ) ( -1.4562 -0.0000 0.3424 ) -->_Q1.0_0_0_Q2.0_-1o2_-1o2_Q3.0_1o2_1o2 4: ( 0.0000 0.0000 0.0000 ) ( 0.0000 0.0000 -0.5136 ) ( -0.0000 -0.0000 0.5136 ) -->_Q1.0_0_0_Q2.-1o2_-1o2_-1o2_Q3.1o2_1o2_1o2 5: ( 0.7281 1.2611 -0.1712 ) ( 0.7281 -1.2611 -0.1712 ) ( -1.4562 0.0000 0.3424 ) -->_Q1.0_0_-1o2_Q2.0_-1o2_0_Q3.0_1o2_1o2 6: ( 0.7281 1.2611 -0.1712 ) ( -0.7281 -1.2611 -0.3424 ) ( 0.0000 0.0000 0.5136 ) -->_Q1.0_0_-1o2_Q2.-1o2_-1o2_0_Q3.1o2_1o2_1o2 7: ( 1.4562 0.0000 -0.3424 ) ( -0.7281 1.2611 -0.3424 ) ( -0.7281 -1.2611 0.6849 ) -->_Q1.0_-1o2_-1o2_Q2.-1o2_0_-1o2_Q3.1o2_1o2_1 IRREDUCIBLE NUMBER OF TRIPLETS TO COMPUTE: 7 Setting up GGA 2nd derivative =================================================== = Starting D3 calculation = =================================================== = triplet 1 ( 1 of 7, 0% done) = =================================================== = q1 = ( 0.000000 0.000000 0.000000 ) = = q2 = ( 0.000000 0.000000 0.000000 ) = = q3 = ( -0.000000 -0.000000 -0.000000 ) = =================================================== Temporary directory set to: .//D3_Q1.0_0_0_Q2.0_0_0_Q3.0_0_0/ SCF rho copied to D3 tmp dir Scanning for fildrho files... --> drho file for q1 found as 'drho.0_0_0' --> drho file for q2 found as 'drho.0_0_0' --> drho file for q3 found as 'drho.0_0_0' REMARK: restart not tested, skipping ================== setup started ================== Special cases for qs: q1 = G , q2 , -q2, q3 , -q3 q2 = G , q1 , -q1, q3 , -q3 q3 = G , q1 , -q1, q2 , -q2 Symmetry operations: q1: 0 TTTTTTTTTTTTFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF q2: 0 TTTTTTTTTTTTFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF q3: 0 TTTTTTTTTTTTFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF Symmetry common to all q vectors: TTTTTTTTTTTTFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF -->12 symmetry operation(s) have been found REMARK: q -> -q symmetry yet unsupported in d3q.x individual q --> -q operations: FFF Reading patterns and q-point for q1 Reading patterns and q-point for q2 Reading patterns and q-point for q3 Symmetry information for Gamma associated with q1 Symmetry analysis done =================== setup done ==================== =============== run_nscf_d3 start Starting non-scf calculation of ground state wavefunctions. Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used * has time reversal symmetry. Total number of kpoints: --> after reducing symmetry: 10 --> after including k+/-q_i (kunit): 10 (1) --> output from 'electrons' written to .//nscf_Q1.0_0_0_Q2.0_0_0_Q3.0_0_0.out Writing output data file .//D3_Q1.0_0_0_Q2.0_0_0_Q3.0_0_0/scf.d1.save/ =============== run_nscf_d3 done =============== allocate_d3 start =============== allocate_d3 done ============== openfile_drho start Opening files of charge density derivative. q1 --> opening: drho.0_0_0 q2 --> not opening: drho.0_0_0 q3 --> not opening: drho.0_0_0 ============== openfile_drho done ================ openfild3 start ================ openfild3 done u: 301 recl: 8192000 ext: drho.0_0_0 tmp: FILDRHO/ u: 20 recl: 55448 ext: wfc tmp: .//D3_Q1.0_0_0_Q2.0_0_0_Q3.0_0_0/ u:5011 recl: 55448 ext: dq1pq1. tmp: .//D3_Q1.0_0_0_Q2.0_0_0_Q3.0_0_0/ u:6011 recl: 26912 ext: pdvq1pq1. tmp: .//D3_Q1.0_0_0_Q2.0_0_0_Q3.0_0_0/ ================= d3_init start alpha_pv: 2.0086 ================= d3_init done ========== d3_check_permutations start Looking for equivalent permutations of q vectors Permutation 1 (123) has to be computed explicitly Permutation 2 (132) can be obtained from 1 (123) Permutation 3 (213) can be obtained from 1 (123) Permutation 4 (231) can be obtained from 1 (123) Permutation 5 (312) can be obtained from 1 (123) Permutation 6 (321) can be obtained from 1 (123) 1 inequivalent permutations were found ========== d3_check_permutations done D3_toten : 2m49.76s CPU 2m55.76s WALL ================== add core start Adding derivative of core charge d3_add_rho_core cpu time: 175.78 sec Total time: 175.78 sec ================== add core done =================================================== = Nscf calculation of the perturbed wavefunctions = =================================================== Computing P_c^q1 |d^q1 psi_k> pert= 1 time taken/total= 93.5/ 269.2 secs av.it. 27.9 pert= 2 time taken/total= 91.3/ 360.5 secs av.it. 27.9 pert= 3 time taken/total= 88.4/ 448.9 secs av.it. 27.5 pert= 4 time taken/total= 89.0/ 537.9 secs av.it. 27.5 pert= 5 time taken/total= 93.8/ 631.8 secs av.it. 27.7 pert= 6 time taken/total= 91.7/ 723.6 secs av.it. 28.0 pert= 7 time taken/total= 90.2/ 813.7 secs av.it. 27.8 pert= 8 time taken/total= 89.9/ 903.6 secs av.it. 27.6 pert= 9 time taken/total= 90.0/ 993.8 secs av.it. 27.6 pert= 10 time taken/total= 91.6/ 1085.3 secs av.it. 27.7 pert= 11 time taken/total= 92.3/ 1177.7 secs av.it. 27.9 pert= 12 time taken/total= 90.9/ 1268.6 secs av.it. 27.7 pert= 13 time taken/total= 91.7/ 1360.3 secs av.it. 28.0 pert= 14 time taken/total= 91.4/ 1451.7 secs av.it. 27.8 pert= 15 time taken/total= 94.7/ 1546.4 secs av.it. 28.1 pert= 16 time taken/total= 90.8/ 1637.3 secs av.it. 27.5 pert= 17 time taken/total= 89.6/ 1726.9 secs av.it. 27.4 pert= 18 time taken/total= 90.1/ 1817.0 secs av.it. 27.4 pert= 19 time taken/total= 89.5/ 1906.5 secs av.it. 27.2 pert= 20 time taken/total= 89.2/ 1995.8 secs av.it. 27.4 pert= 21 time taken/total= 185.2/ 2181.0 secs av.it. 27.9 pert= 22 time taken/total= 188.9/ 2369.9 secs av.it. 28.1 pert= 23 time taken/total= 186.3/ 2556.3 secs av.it. 28.1 pert= 24 time taken/total= 192.5/ 2748.8 secs av.it. 28.3 pert= 25 time taken/total= 193.0/ 2941.8 secs av.it. 28.3 pert= 26 time taken/total= 192.4/ 3134.2 secs av.it. 28.4 pert= 27 time taken/total= 191.7/ 3325.9 secs av.it. 27.9 pert= 28 time taken/total= 193.0/ 3519.0 secs av.it. 28.2 pert= 29 time taken/total= 189.9/ 3708.9 secs av.it. 28.0 pert= 30 time taken/total= 194.9/ 3903.7 secs av.it. 28.4 pert= 31 time taken/total= 190.8/ 4094.6 secs av.it. 27.8 pert= 32 time taken/total= 192.9/ 4287.5 secs av.it. 28.2 pert= 33 time taken/total= 195.9/ 4483.5 secs av.it. 28.4 pert= 34 time taken/total= 193.8/ 4677.3 secs av.it. 27.9 pert= 35 time taken/total= 212.2/ 4889.5 secs av.it. 28.1 pert= 36 time taken/total= 189.7/ 5079.3 secs av.it. 27.7 pert= 37 time taken/total= 190.9/ 5270.2 secs av.it. 27.9 pert= 38 time taken/total= 194.5/ 5464.8 secs av.it. 28.3 pert= 39 time taken/total= 192.1/ 5656.9 secs av.it. 27.9 pert= 40 time taken/total= 190.1/ 5847.0 secs av.it. 27.9 pert= 41 time taken/total= 94.2/ 5941.2 secs av.it. 27.5 pert= 42 time taken/total= 97.1/ 6038.3 secs av.it. 27.4 pert= 43 time taken/total= 91.8/ 6130.2 secs av.it. 27.1 pert= 44 time taken/total= 96.1/ 6226.2 secs av.it. 27.5 pert= 45 time taken/total= 94.9/ 6321.1 secs av.it. 27.2 pert= 46 time taken/total= 94.1/ 6415.2 secs av.it. 27.4 pert= 47 time taken/total= 95.9/ 6511.1 secs av.it. 27.8 pert= 48 time taken/total= 97.2/ 6608.3 secs av.it. 27.8 pert= 49 time taken/total= 94.2/ 6702.6 secs av.it. 27.7 pert= 50 time taken/total= 96.2/ 6798.9 secs av.it. 28.0 pert= 51 time taken/total= 96.8/ 6895.7 secs av.it. 27.8 pert= 52 time taken/total= 93.4/ 6989.1 secs av.it. 27.8 pert= 53 time taken/total= 94.7/ 7083.8 secs av.it. 27.9 pert= 54 time taken/total= 97.4/ 7181.2 secs av.it. 28.0 pert= 55 time taken/total= 93.8/ 7275.0 secs av.it. 27.6 pert= 56 time taken/total= 92.5/ 7367.5 secs av.it. 27.7 pert= 57 time taken/total= 91.3/ 7458.9 secs av.it. 27.3 pert= 58 time taken/total= 95.2/ 7554.1 secs av.it. 27.7 pert= 59 time taken/total= 95.4/ 7649.7 secs av.it. 27.9 pert= 60 time taken/total= 94.0/ 7743.8 secs av.it. 27.7 pert= 61 time taken/total= 97.4/ 7841.2 secs av.it. 27.7 pert= 62 time taken/total= 93.8/ 7935.0 secs av.it. 27.6 pert= 63 time taken/total= 95.1/ 8030.1 secs av.it. 27.9 pert= 64 time taken/total= 95.8/ 8125.9 secs av.it. 28.0 pert= 65 time taken/total= 192.0/ 8318.0 secs av.it. 27.9 pert= 66 time taken/total= 194.0/ 8512.0 secs av.it. 28.3 pert= 67 time taken/total= 191.0/ 8703.0 secs av.it. 28.1 pert= 68 time taken/total= 194.4/ 8897.4 secs av.it. 28.3 pert= 69 time taken/total= 194.2/ 9091.7 secs av.it. 28.4 pert= 70 time taken/total= 190.4/ 9282.1 secs av.it. 27.7 pert= 71 time taken/total= 190.7/ 9472.8 secs av.it. 27.9 pert= 72 time taken/total= 191.1/ 9664.0 secs av.it. 28.1 pert= 73 time taken/total= 194.9/ 9858.9 secs av.it. 28.3 pert= 74 time taken/total= 187.3/ 10046.3 secs av.it. 27.7 pert= 75 time taken/total= 189.1/ 10235.4 secs av.it. 27.9 pert= 76 time taken/total= 190.9/ 10426.3 secs av.it. 28.3 pert= 77 time taken/total= 194.9/ 10621.2 secs av.it. 28.4 pert= 78 time taken/total= 188.6/ 10809.8 secs av.it. 27.8 pert= 79 time taken/total= 190.6/ 11000.4 secs av.it. 27.8 pert= 80 time taken/total= 193.3/ 11193.8 secs av.it. 28.4 pert= 81 time taken/total= 189.3/ 11383.1 secs av.it. 27.7 pert= 82 time taken/total= 191.3/ 11574.4 secs av.it. 28.1 pert= 83 time taken/total= 192.1/ 11766.5 secs av.it. 28.4 pert= 84 time taken/total= 186.9/ 11953.4 secs av.it. 28.1 pert= 85 time taken/total= 185.6/ 12139.0 secs av.it. 27.7 pert= 86 time taken/total= 192.9/ 12331.9 secs av.it. 28.0 pert= 87 time taken/total= 185.9/ 12517.8 secs av.it. 28.1 pert= 88 time taken/total= 191.5/ 12709.3 secs av.it. 28.4 Skipping P_c^G |d^q1 psi_k-q1> --> already done as P_c^q1 |d^q1 psi_k+q1> Skipping P_c^-q1 |d^-q1 psi_k> --> already done as P_c^q1 |d^q1 psi_k+q1> Skipping P_c^G |d^-q1 psi_k+q1> --> already done as P_c^q1 |d^q1 psi_k+q1> Skipping --> already done as Skipping --> already done as Skipping P_c^-q2 |d^-q2 psi_k> --> already done as P_c^q1 |d^q1 psi_k+q1> Skipping P_c^G |d^-q2 psi_k+q2> --> already done as P_c^q1 |d^q1 psi_k+q1> Skipping --> already done as Skipping --> already done as Skipping P_c^-q3 |d^-q3 psi_k> --> already done as P_c^q1 |d^q1 psi_k+q1> Skipping P_c^G |d^-q3 psi_k+q3> --> already done as P_c^q1 |d^q1 psi_k+q1> Skipping --> already done as Skipping --> already done as Skipping --> already done as Skipping --> already done as Skipping --> already done as Skipping --> already done as generate_dwfc cpu time: 12533.53 sec Total time: 12709.32 sec ================== nscf dpsi done ================= ================== precomp start Pre-computing < Pc dpsi_(k+X)/du(-X)| dH/du(Y) | psi_k-Y > gen_dpsi1dv2psi cpu time: 0.00 sec Total time: 12709.32 sec ================== precomp done ================== dpdvdp start Calculating the matrix elements dpsi1dv2dpsi3 cpu time: 62770.11 sec Total time: 75479.42 sec ================== dpdvdp done ================== dpdpdv start Calculating the matrix elements < psi|dH|psi> dpsi1dpsi2dv3 cpu time: 7694.67 sec Total time: 83174.10 sec ================== dpdpdv done ================== dpd2v start Calculating the matrix elements drhod2v cpu time: 5054.47 sec Total time: 88228.57 sec ================== dpd2v done =================== rho d3v start ================= Calculating the matrix elements d3vrho cpu time:241078.58 sec Total time: 329307.15 sec =================== rho d3v done ================== ================== ewald start Calculating the Ewald contribution Alpha used in Ewald sum = 1.12 d3ionq cpu time: 51666.74 sec Total time: 380973.89 sec ================== ewald done ================ exc contrib start Calculating the exchange-correlation contribution with GGA q1 q2 q3 d3_exc cpu time:266456.71 sec Total time: 647430.60 sec ================ exc contrib done =============== computing D3 start Symmetrizing and writing the tensor to disc CALLing d3matrix * imposing hermiticity on idx 2,3 * imposing hermiticity on idx 1,3 * imposing hermiticity on idx 1,2 * symmetrizing with 12 sym.ops. point # 1 : star # 1 perm # 1 ( 1 2 3 ) -->FILD3DYN/anh_Q1.0_0_0_Q2.0_0_0_Q3.0_0_0 d3matrix cpu time: 53488.62 sec Total time: 700919.22 sec =============== computing D3 done ================== cleanup start D3TOTEN : 458461.67s CPU 701481.67s WALL ( 1 calls) --> wfc and dwfc nscf : 164.03s CPU 166.38s WALL ( 1 calls) generate_dwf : 12366.11s CPU 12533.53s WALL ( 1 calls) --> matrix elements dpsi1dv2dpsi : 62316.34s CPU 62769.23s WALL ( 1 calls) dpsi1dpsi2dv : 5733.58s CPU 7694.09s WALL ( 1 calls) dq1rhodq23v : 5028.07s CPU 5053.82s WALL ( 1 calls) rhodq123v : 240420.65s CPU 241078.56s WALL ( 1 calls) d3ionq : 51526.77s CPU 51666.73s WALL ( 1 calls) d3matrix : 53322.44s CPU 53488.54s WALL ( 1 calls) --> total I/O davcio : 6213.26s CPU 224354.87s WALL (13823500 calls) ================== cleanup done =================================================== = Starting D3 calculation = =================================================== = triplet 2 ( 2 of 7, 14% done) = =================================================== = q1 = ( 0.000000 0.000000 0.000000 ) = = q2 = ( 0.728078 1.261068 -0.171213 ) = = q3 = ( -0.728078 -1.261068 0.171213 ) = =================================================== Temporary directory set to: .//D3_Q1.0_0_0_Q2.0_0_-1o2_Q3.0_0_1o2/ SCF rho copied to D3 tmp dir Scanning for fildrho files... --> drho file for q1 found as 'drho.0_0_0' --> drho file for q2 found as 'drho.0_0_-1o2' --> drho file for q3 found as 'drho.0_0_-1o2' REMARK: restart not tested, skipping ================== setup started ================== Special cases for qs: q1 = G q2 = -q3 q3 = -q2 Symmetry operations: q1: 12 TTTTTTTTTTTTFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF q2: 12 TFFFTFTFFFTFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF q3: 12 TFFFTFTFFFTFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF Symmetry common to all q vectors: TFFFTFTFFFTFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF --> 4 symmetry operation(s) have been found REMARK: q -> -q symmetry yet unsupported in d3q.x individual q --> -q operations: FFF Reading patterns and q-point for q1 Reading patterns and q-point for q2 Reading patterns and q-point for q3 --> taking c.c. of patterns for q3 Symmetry information for Gamma associated with q1 Symmetry analysis done =================== setup done ==================== =============== run_nscf_d3 start Starting non-scf calculation of ground state wavefunctions. WARNING: check_stop already initialized * has time reversal symmetry. Total number of kpoints: --> after reducing symmetry: 20 --> after including k+/-q_i (kunit): 60 (3) --> output from 'electrons' written to .//nscf_Q1.0_0_0_Q2.0_0_-1o2_Q3.0_0_1o2.out Writing output data file .//D3_Q1.0_0_0_Q2.0_0_-1o2_Q3.0_0_1o2/scf.d1.save/ =============== run_nscf_d3 done =============== allocate_d3 start =============== allocate_d3 done ============== openfile_drho start Opening files of charge density derivative. q1 --> opening: drho.0_0_0 q2 --> opening: drho.0_0_-1o2 q3 --> not opening: drho.0_0_-1o2 ============== openfile_drho done ================ openfild3 start ================ openfild3 done u: 301 recl: 8192000 ext: drho.0_0_0 tmp: FILDRHO/ u: 302 recl: 8192000 ext: drho.0_0_-1o2 tmp: FILDRHO/ u: 20 recl: 54984 ext: wfc tmp: .//D3_Q1.0_0_0_Q2.0_0_-1o2_Q3.0_0_1o2/ u:5022 recl: 54984 ext: dq2pq2. tmp: .//D3_Q1.0_0_0_Q2.0_0_-1o2_Q3.0_0_1o2/ u:6022 recl: 26912 ext: pdvq2pq2. tmp: .//D3_Q1.0_0_0_Q2.0_0_-1o2_Q3.0_0_1o2/ u:5023 recl: 54984 ext: dq2pq3. tmp: .//D3_Q1.0_0_0_Q2.0_0_-1o2_Q3.0_0_1o2/ u:6023 recl: 26912 ext: pdvq2pq3. tmp: .//D3_Q1.0_0_0_Q2.0_0_-1o2_Q3.0_0_1o2/ u:5021 recl: 54984 ext: dq2pq1. tmp: .//D3_Q1.0_0_0_Q2.0_0_-1o2_Q3.0_0_1o2/ u:6021 recl: 26912 ext: pdvq2pq1. tmp: .//D3_Q1.0_0_0_Q2.0_0_-1o2_Q3.0_0_1o2/ u:5032 recl: 54984 ext: dq3pq2. tmp: .//D3_Q1.0_0_0_Q2.0_0_-1o2_Q3.0_0_1o2/ u:6032 recl: 26912 ext: pdvq3pq2. tmp: .//D3_Q1.0_0_0_Q2.0_0_-1o2_Q3.0_0_1o2/ u:5033 recl: 54984 ext: dq3pq3. tmp: .//D3_Q1.0_0_0_Q2.0_0_-1o2_Q3.0_0_1o2/ u:6033 recl: 26912 ext: pdvq3pq3. tmp: .//D3_Q1.0_0_0_Q2.0_0_-1o2_Q3.0_0_1o2/ u:5031 recl: 54984 ext: dq3pq1. tmp: .//D3_Q1.0_0_0_Q2.0_0_-1o2_Q3.0_0_1o2/ u:6031 recl: 26912 ext: pdvq3pq1. tmp: .//D3_Q1.0_0_0_Q2.0_0_-1o2_Q3.0_0_1o2/ u:5012 recl: 54984 ext: dq1pq2. tmp: .//D3_Q1.0_0_0_Q2.0_0_-1o2_Q3.0_0_1o2/ u:6012 recl: 26912 ext: pdvq1pq2. tmp: .//D3_Q1.0_0_0_Q2.0_0_-1o2_Q3.0_0_1o2/ u:5013 recl: 54984 ext: dq1pq3. tmp: .//D3_Q1.0_0_0_Q2.0_0_-1o2_Q3.0_0_1o2/ u:6013 recl: 26912 ext: pdvq1pq3. tmp: .//D3_Q1.0_0_0_Q2.0_0_-1o2_Q3.0_0_1o2/ u:5011 recl: 54984 ext: dq1pq1. tmp: .//D3_Q1.0_0_0_Q2.0_0_-1o2_Q3.0_0_1o2/ u:6011 recl: 26912 ext: pdvq1pq1. tmp: .//D3_Q1.0_0_0_Q2.0_0_-1o2_Q3.0_0_1o2/ ================= d3_init start alpha_pv: 2.0086 ================= d3_init done ========== d3_check_permutations start Looking for equivalent permutations of q vectors Permutation 1 (123) has to be computed explicitly Permutation 2 (132) can be obtained from 1 (123) with c.c. Permutation 3 (213) has to be computed explicitly Permutation 4 (231) has to be computed explicitly Permutation 5 (312) can be obtained from 3 (213) with c.c. Permutation 6 (321) can be obtained from 4 (231) with c.c. 3 inequivalent permutations were found ========== d3_check_permutations done D3_toten : 5d 7h39m CPU 8d 3h15m WALL ================== add core start Adding derivative of core charge d3_add_rho_core cpu time: 2011.94 sec Total time: 702931.16 sec ================== add core done =================================================== = Nscf calculation of the perturbed wavefunctions = =================================================== Computing P_c^q1 |d^q1 psi_k> pert= 1 time taken/total= 228.5/ 703159.7 secs av.it. 27.9 pert= 2 time taken/total= 222.8/ 703383.0 secs av.it. 27.9 pert= 3 time taken/total= 229.1/ 703613.3 secs av.it. 27.5 pert= 4 time taken/total= 230.4/ 703845.0 secs av.it. 27.6 pert= 5 time taken/total= 233.3/ 704081.8 secs av.it. 27.6 pert= 6 time taken/total= 229.1/ 704314.0 secs av.it. 28.0 pert= 7 time taken/total= 229.5/ 704544.6 secs av.it. 27.8 pert= 8 time taken/total= 226.0/ 704771.4 secs av.it. 27.7 pert= 9 time taken/total= 222.6/ 704994.8 secs av.it. 27.6 pert= 10 time taken/total= 232.4/ 705228.7 secs av.it. 27.6 pert= 11 time taken/total= 235.2/ 705465.8 secs av.it. 27.9 pert= 12 time taken/total= 237.1/ 705704.9 secs av.it. 27.6 pert= 13 time taken/total= 228.7/ 705937.2 secs av.it. 28.0 pert= 14 time taken/total= 225.2/ 706163.5 secs av.it. 27.8 pert= 15 time taken/total= 236.6/ 706401.8 secs av.it. 28.1 pert= 16 time taken/total= 226.5/ 706629.7 secs av.it. 27.7 pert= 17 time taken/total= 226.7/ 706857.8 secs av.it. 27.6 pert= 18 time taken/total= 230.0/ 707089.2 secs av.it. 27.6 pert= 19 time taken/total= 230.4/ 707321.2 secs av.it. 27.4 pert= 20 time taken/total= 223.9/ 707546.0 secs av.it. 27.6 pert= 21 time taken/total= 488.9/ 708037.7 secs av.it. 27.9 pert= 22 time taken/total= 497.8/ 708536.0 secs av.it. 28.1 pert= 23 time taken/total= 495.8/ 709034.2 secs av.it. 28.1 pert= 24 time taken/total= 486.2/ 709526.2 secs av.it. 28.2 pert= 25 time taken/total= 489.0/ 710016.6 secs av.it. 28.2 pert= 26 time taken/total= 481.2/ 710499.4 secs av.it. 28.3 pert= 27 time taken/total= 479.1/ 710980.6 secs av.it. 27.9 pert= 28 time taken/total= 471.6/ 711453.2 secs av.it. 28.2 pert= 29 time taken/total= 463.9/ 711919.2 secs av.it. 28.1 pert= 30 time taken/total= 466.6/ 712388.2 secs av.it. 28.4 pert= 31 time taken/total= 478.2/ 712869.2 secs av.it. 27.8 pert= 32 time taken/total= 472.2/ 713343.1 secs av.it. 28.1 pert= 33 time taken/total= 462.9/ 713811.0 secs av.it. 28.4 pert= 34 time taken/total= 477.2/ 714289.3 secs av.it. 28.0 pert= 35 time taken/total= 472.8/ 714762.8 secs av.it. 28.1 pert= 36 time taken/total= 458.7/ 715222.8 secs av.it. 27.7 pert= 37 time taken/total= 460.2/ 715684.7 secs av.it. 27.9 pert= 38 time taken/total= 457.3/ 716143.3 secs av.it. 28.2 pert= 39 time taken/total= 447.8/ 716592.0 secs av.it. 28.0 pert= 40 time taken/total= 463.1/ 717056.4 secs av.it. 28.0 pert= 41 time taken/total= 222.0/ 717279.5 secs av.it. 27.7 pert= 42 time taken/total= 227.1/ 717508.5 secs av.it. 27.6 pert= 43 time taken/total= 219.6/ 717729.5 secs av.it. 27.2 pert= 44 time taken/total= 217.5/ 717946.9 secs av.it. 27.7 pert= 45 time taken/total= 215.7/ 718164.0 secs av.it. 27.4 pert= 46 time taken/total= 220.4/ 718386.2 secs av.it. 27.6 pert= 47 time taken/total= 219.2/ 718606.6 secs av.it. 27.8 pert= 48 time taken/total= 211.5/ 718819.4 secs av.it. 27.8 pert= 49 time taken/total= 209.2/ 719030.4 secs av.it. 27.6 pert= 50 time taken/total= 212.4/ 719244.4 secs av.it. 28.0 pert= 51 time taken/total= 208.6/ 719454.5 secs av.it. 27.8 pert= 52 time taken/total= 208.7/ 719665.1 secs av.it. 27.8 pert= 53 time taken/total= 213.9/ 719879.5 secs av.it. 27.9 pert= 54 time taken/total= 211.0/ 720091.2 secs av.it. 28.0 pert= 55 time taken/total= 203.2/ 720294.9 secs av.it. 27.6 pert= 56 time taken/total= 198.1/ 720494.1 secs av.it. 27.8 pert= 57 time taken/total= 195.0/ 720689.6 secs av.it. 27.4 pert= 58 time taken/total= 193.1/ 720883.4 secs av.it. 27.6 pert= 59 time taken/total= 194.3/ 721078.0 secs av.it. 27.9 pert= 60 time taken/total= 189.6/ 721267.8 secs av.it. 27.6 pert= 61 time taken/total= 189.4/ 721457.4 secs av.it. 27.6 pert= 62 time taken/total= 187.4/ 721644.8 secs av.it. 27.6 pert= 63 time taken/total= 188.4/ 721833.2 secs av.it. 27.9 pert= 64 time taken/total= 188.1/ 722021.3 secs av.it. 28.0 pert= 65 time taken/total= 378.4/ 722399.9 secs av.it. 27.9 pert= 66 time taken/total= 378.1/ 722778.0 secs av.it. 28.2 pert= 67 time taken/total= 374.1/ 723152.1 secs av.it. 28.1 pert= 68 time taken/total= 381.5/ 723533.6 secs av.it. 28.3 pert= 69 time taken/total= 379.7/ 723913.4 secs av.it. 28.3 pert= 70 time taken/total= 372.0/ 724285.4 secs av.it. 27.7 pert= 71 time taken/total= 377.4/ 724663.0 secs av.it. 28.0