[Pw_forum] WARNING! very low DOS at Fermi energy @ d3q code
Yusuf Zuntu
yzunt at yahoo.com
Mon Apr 17 06:44:00 CEST 2017
Dear All,
Please help me resolve this problem "WARNING! very low DOS at Fermi energy". Below are my d3q calculation input and output. Thank you so much for anticipated quick response.
Input d3q.....
d3 for str&inputd3q mode='full' outdir="/home/EPW/striazphonon/tmpt/" prefix = 'scftriazs', fildrho = 'drho_rot', fildrho_dir = '/home/EPW/striazphonon/Rotated_DRHO' fild3dyn = 'FILD3DYN/anh', ethr_ph = 1.d-9 restart=.false. / 2 2 1
& -- disabled --d3_debug ! dbg_do_dwfc = .true. ! compute d^q psi dbg_do_dpdvp = .true. ! pre-compute <d psi | dV| psi> ! dbg_do_dpdvdp = .true. ! compute the <d psi| d V | d psi> term dbg_do_dpdpdv = .true. ! compute the <d psi|d psi><psi| dV |psi> term dbg_do_drhod2v = .true. ! compute the d \rho d^2 V term (and related wfc terms) dbg_do_rhod3v = .true. ! compute the rho d^3 V term (and related) dbg_do_ion = .true. ! compute Ewald term dbg_do_smearing = .true. ! compute metal only terms dbg_do_smr_ijk = .true. ! - no fermi shift dbg_do_smr_ij = .true. ! - one fermi shift dbg_do_smr_g = .true. ! - 2 and 3 fermi shifts dbg_do_exc = .true. ! - compute exc term dbg_exc_do_gga = .true. dbg_do_nlcc = .true. ! compute additional non-linear core correction terms dbg_do_nlcc_0 = .true. ! - correction to rhod3v dbg_do_nlcc_123 = .true. ! - correction to drhod2v ! dbg_write_d3_parts = .TRUE. ! write separate files for each term dbg_add_core = .TRUE. ! add core correction to drho (only applies to exc and nlcc terms) /
*************************************
Output d3q...
Program D3_toten v.6.0 (svn rev. 13079) starts on 13Apr2017 at 12:32:11
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 6 processors R & G space division: proc/nbgrp/npool/nimage = 6 ___ ____ __ ____ ____ ____ _ _ ___ ____ ___ / __)(_ _) /__\ ( _ \(_ _)(_ _)( \( )/ __) ( _ \(__ ) \__ \ )( /(__)\ ) / )( _)(_ ) (( (_-. )(_) )(_ \ (___/ (__)(__)(__)(_)\_) (__) (____)(_)\_)\___/ (____/(___/
Waiting for input... _____________ input start _____________ &INPUTD3Q ETHR_PH = 1.000000000000000E-009, AMASS = 10*0.000000000000000E+000 , PREFIX = scftriazs , OUTDIR = /home/EPW/striazphonon/tmpt/ , FILDRHO_DIR = /home/EPW/striazphonon/Rotated_DRHO , D3DIR = /home/EPW/striazphonon/TMP3 , FILD3DYN = FILD3DYN/anh , FILDRHO = drho_rot , FILD1RHO = , FILD2RHO = , FILD3RHO = , ISTOP = 0, MODE = full , IVERBOSITY = 0, FIRST = -1, LAST = -1, STEP = 1, OFFSET = 0, SAFE_IO = F, RESTART = F, MAX_TIME = -1.00000000000000 , MAX_SECONDS = -1, PRINT_STAR = T, PRINT_PERM = F, PRINT_TREV = T, NK1 = -1, NK2 = -1, NK3 = -1, K1 = -1, K2 = -1, K3 = -1, DEGAUSS = -1.00000000000000 / _____________ input end _____________ Doing grid dispersion calculation Checking for debug instructions. REMARK: automatic fildrho file names enabled
Reading data from directory: /home/EPW/striazphonon/tmpt/scftriazs.save
Info: using nr1, nr2, nr3 values from input
Info: using nr1, nr2, nr3 values from input
IMPORTANT: XC functional enforced from input : Exchange-correlation = PBE ( 1 4 3 4 0 0) Any further DFT definition will be discarded Please, verify this is what you really want
Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 1462 581 155 265418 67130 9293 Max 1464 583 156 265423 67139 9302 Sum 8779 3493 931 1592523 402809 55775 Message from routine kpoint_grid: ATTENTION: skip check of k-points equivalence Looking for irreducible triplets out of 16 possibilities: 1: ( 0.0000 0.0000 0.0000 ) ( 0.0000 0.0000 0.0000 ) ( 0.0000 0.0000 0.0000 ) 2: ( 0.0000 0.0000 0.0000 ) ( 0.0000 -0.5774 0.0000 ) ( 0.0000 0.5774 0.0000 ) 3: ( 0.0000 0.0000 0.0000 ) ( -0.5000 -0.2887 0.0000 ) ( 0.5000 0.2887 0.0000 ) 4: ( 0.0000 0.0000 0.0000 ) ( -0.5000 -0.8660 0.0000 ) ( 0.5000 0.8660 0.0000 ) 5: ( 0.0000 -0.5774 0.0000 ) ( -0.5000 -0.2887 0.0000 ) ( 0.5000 0.8660 0.0000 ) IRREDUCIBLE NUMBER OF TRIPLETS TO COMPUTE: 5 Setting up GGA 2nd derivative
=================================================== = Starting D3 calculation = =================================================== = triplet 1 ( 1 of 5, 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: /home/EPW/striazphonon/TMP3//D3_Q1.0_0_0_Q2.0_0_0_Q3.0_0_0/ Scanning for fildrho files... --> drho file for q1 found as 'drho_rot.0_0_0' --> drho file for q2 found as 'drho_rot.0_0_0' --> drho file for q3 found as 'drho_rot.0_0_0' ================== 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 TFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF q2: 0 TFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF q3: 0 TFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF Symmetry common to all q vectors: TFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF --> 1 symmetry operation(s) have been found REMARK: q -> -q symmetry yet unsupported in d3q.x individual q --> -q operations: F F F 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. * has time reversal symmetry. Total number of kpoints: --> after reducing symmetry: 64 --> after including k+/-q_i (kunit): 64 (1)
--> output from 'electrons' appended to /home/EPW/striazphonon/TMP3//nscf_Q1.0_0_0_Q2.0_0_0_Q3.0_0_0.out
Info: using nr1, nr2, nr3 values from input
Info: using nr1, nr2, nr3 values from input
Writing output data file scftriazs.save
=============== run_nscf_d3 done
=============== allocate_d3 start
=============== allocate_d3 done
============== openfile_drho start
Opening files of charge density derivative. q1 --> opening: drho_rot.0_0_0 q2 --> not opening: drho_rot.0_0_0 q3 --> not opening: drho_rot.0_0_0
============== openfile_drho done
================ openfild3 start
================ openfild3 done u: 301 recl: 8294400 ext: drho_rot.0_0_0 tmp: /home/EPW/striazphonon/Rotated_DRHO/ u: 20 recl: 541440 ext: wfc tmp: /home/EPW/striazphonon/TMP3//D3_Q1.0_0_0_Q2.0_0_0_Q3.0_0_0/ u:5011 recl: 541440 ext: dq1pq1. tmp: /home/EPW/striazphonon/TMP3//D3_Q1.0_0_0_Q2.0_0_0_Q3.0_0_0/ u:6011 recl: 2048 ext: pdvq1pq1. tmp: /home/EPW/striazphonon/TMP3//D3_Q1.0_0_0_Q2.0_0_0_Q3.0_0_0/ u:7011 recl: 2048 ext: dpq1dvq1p. tmp: /home/EPW/striazphonon/TMP3//D3_Q1.0_0_0_Q2.0_0_0_Q3.0_0_0/
================= d3_init start alpha_pv: 1.6051
================= 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 : 11m29.50s CPU 11m38.04s WALL
================== add core start
Adding derivative of core charge d3_add_rho_core cpu time: 698.04 sec Total time: 698.04 sec
================== add core done
=================================================== = Nscf calculation of the perturbed wavefunctions = ===================================================
Computing P_c^q1 |d^q1 psi_k>WARNING! very low DOS at Fermi energy: 0.421621202750E-81probably not enough k-points for this smearing! Or system is actually aninsulator. Wrong results are likely: setting E_f shift to zero. pert= 1 time taken/total= 633.0/ 1331.0 secs av.it. 32.0WARNING! very low DOS at Fermi energy: 0.421621202750E-81probably not enough k-points for this smearing! Or system is actually aninsulator. Wrong results are likely: setting E_f shift to zero. pert= 2 time taken/total= 730.0/ 2061.0 secs av.it. 34.9WARNING! very low DOS at Fermi energy: 0.421621202750E-81probably not enough k-points for this smearing! Or system is actually aninsulator. Wrong results are likely: setting E_f shift to zero. pert= 3 time taken/total= 727.0/ 2788.0 secs av.it. 34.9WARNING! very low DOS at Fermi energy: 0.421621202750E-81probably not enough k-points for this smearing! Or system is actually aninsulator. Wrong results are likely: setting E_f shift to zero. pert= 4 time taken/total= 697.7/ 3485.7 secs av.it. 33.0WARNING! very low DOS at Fermi energy: 0.421621202750E-81probably not enough k-points for this smearing! Or system is actually aninsulator. Wrong results are likely: setting E_f shift to zero. pert= 5 time taken/total= 697.5/ 4183.2 secs av.it. 33.0WARNING! very low DOS at Fermi energy: 0.421621202750E-81probably not enough k-points for this smearing! Or system is actually aninsulator. Wrong results are likely: setting E_f shift to zero. pert= 6 time taken/total= 692.3/ 4875.6 secs av.it. 32.8WARNING! very low DOS at Fermi energy: 0.421621202750E-81probably not enough k-points for this smearing! Or system is actually aninsulator. Wrong results are likely: setting E_f shift to zero. pert= 7 time taken/total= 694.0/ 5569.6 secs av.it. 32.9WARNING! very low DOS at Fermi energy: 0.421621202750E-81probably not enough k-points for this smearing! Or system is actually aninsulator. Wrong results are likely: setting E_f shift to zero. pert= 8 time taken/total= 737.2/ 6306.8 secs av.it. 35.0WARNING! very low DOS at Fermi energy: 0.421621202750E-81probably not enough k-points for this smearing! Or system is actually aninsulator. Wrong results are likely: setting E_f shift to zero. pert= 9 time taken/total= 738.7/ 7045.5 secs av.it. 35.0WARNING! very low DOS at Fermi energy: 0.421621202750E-81probably not enough k-points for this smearing! Or system is actually aninsulator. Wrong results are likely: setting E_f shift to zero. pert= 10 time taken/total= 736.9/ 7782.5 secs av.it. 35.0WARNING! very low DOS at Fermi energy: 0.421621202750E-81probably not enough k-points for this smearing! Or system is actually aninsulator. Wrong results are likely: setting E_f shift to zero. pert= 11 time taken/total= 735.7/ 8518.2 secs av.it. 34.9WARNING! very low DOS at Fermi energy: 0.421621202750E-81probably not enough k-points for this smearing! Or system is actually aninsulator. Wrong results are likely: setting E_f shift to zero. pert= 12 time taken/total= 711.9/ 9230.1 secs av.it. 33.8WARNING! very low DOS at Fermi energy: 0.421621202750E-81probably not enough k-points for this smearing! Or system is actually aninsulator. Wrong results are likely: setting E_f shift to zero. pert= 13 time taken/total= 748.0/ 9978.1 secs av.it. 35.0WARNING! very low DOS at Fermi energy: 0.421621202750E-81probably not enough k-points for this smearing! Or system is actually aninsulator. Wrong results are likely: setting E_f shift to zero. pert= 14 time taken/total= 763.2/ 10741.3 secs av.it. 35.1WARNING! very low DOS at Fermi energy: 0.421621202750E-81probably not enough k-points for this smearing! Or system is actually aninsulator. Wrong results are likely: setting E_f shift to zero. pert= 15 time taken/total= 742.5/ 11483.8 secs av.it. 35.3WARNING! very low DOS at Fermi energy: 0.421621202750E-81probably not enough k-points for this smearing! Or system is actually aninsulator. Wrong results are likely: setting E_f shift to zero. pert= 16 time taken/total= 736.7/ 12220.5 secs av.it. 35.0WARNING! very low DOS at Fermi energy: 0.421621202750E-81probably not enough k-points for this smearing! Or system is actually aninsulator. Wrong results are likely: setting E_f shift to zero. pert= 17 time taken/total= 687.2/ 12907.7 secs av.it. 32.8WARNING! very low DOS at Fermi energy: 0.421621202750E-81probably not enough k-points for this smearing! Or system is actually aninsulator. Wrong results are likely: setting E_f shift to zero. pert= 18 time taken/total= 697.4/ 13605.0 secs av.it. 33.0WARNING! very low DOS at Fermi energy: 0.421621202750E-81probably not enough k-points for this smearing! Or system is actually aninsulator. Wrong results are likely: setting E_f shift to zero. pert= 19 time taken/total= 690.9/ 14296.0 secs av.it. 32.6WARNING! very low DOS at Fermi energy: 0.421621202750E-81probably not enough k-points for this smearing! Or system is actually aninsulator. Wrong results are likely: setting E_f shift to zero. pert= 20 time taken/total= 742.9/ 15038.8 secs av.it. 35.6WARNING! very low DOS at Fermi energy: 0.421621202750E-81probably not enough k-points for this smearing! Or system is actually aninsulator. Wrong results are likely: setting E_f shift to zero. pert= 21 time taken/total= 739.0/ 15777.8 secs av.it. 35.1WARNING! very low DOS at Fermi energy: 0.421621202750E-81probably not enough k-points for this smearing! Or system is actually aninsulator. Wrong results are likely: setting E_f shift to zero. pert= 22 time taken/total= 739.9/ 16517.7 secs av.it. 35.2WARNING! very low DOS at Fermi energy: 0.421621202750E-81probably not enough k-points for this smearing! Or system is actually aninsulator. Wrong results are likely: setting E_f shift to zero. pert= 23 time taken/total= 738.6/ 17256.3 secs av.it. 35.0WARNING! very low DOS at Fermi energy: 0.421621202750E-81probably not enough k-points for this smearing! Or system is actually aninsulator. Wrong results are likely: setting E_f shift to zero. pert= 24 time taken/total= 738.4/ 17994.7 secs av.it. 35.0WARNING! very low DOS at Fermi energy: 0.421621202750E-81probably not enough k-points for this smearing! Or system is actually aninsulator. Wrong results are likely: setting E_f shift to zero. pert= 25 time taken/total= 735.9/ 18730.6 secs av.it. 35.0WARNING! very low DOS at Fermi energy: 0.421621202750E-81probably not enough k-points for this smearing! Or system is actually aninsulator. Wrong results are likely: setting E_f shift to zero. pert= 26 time taken/total= 738.4/ 19469.1 secs av.it. 35.0WARNING! very low DOS at Fermi energy: 0.421621202750E-81probably not enough k-points for this smearing! Or system is actually aninsulator. Wrong results are likely: setting E_f shift to zero. pert= 27 time taken/total= 737.9/ 20207.0 secs av.it. 35.0WARNING! very low DOS at Fermi energy: 0.421621202750E-81probably not enough k-points for this smearing! Or system is actually aninsulator. Wrong results are likely: setting E_f shift to zero. pert= 28 time taken/total= 737.8/ 20944.7 secs av.it. 35.0WARNING! very low DOS at Fermi energy: 0.421621202750E-81probably not enough k-points for this smearing! Or system is actually aninsulator. Wrong results are likely: setting E_f shift to zero. pert= 29 time taken/total= 740.3/ 21685.1 secs av.it. 35.3WARNING! very low DOS at Fermi energy: 0.421621202750E-81probably not enough k-points for this smearing! Or system is actually aninsulator. Wrong results are likely: setting E_f shift to zero. pert= 30 time taken/total= 734.2/ 22419.3 secs av.it. 35.0WARNING! very low DOS at Fermi energy: 0.421621202750E-81probably not enough k-points for this smearing! Or system is actually aninsulator. Wrong results are likely: setting E_f shift to zero. pert= 31 time taken/total= 736.6/ 23155.9 secs av.it. 35.0WARNING! very low DOS at Fermi energy: 0.421621202750E-81probably not enough k-points for this smearing! Or system is actually aninsulator. Wrong results are likely: setting E_f shift to zero. pert= 32 time taken/total= 735.9/ 23891.9 secs av.it. 35.0WARNING! very low DOS at Fermi energy: 0.421621202750E-81probably not enough k-points for this smearing! Or system is actually aninsulator. Wrong results are likely: setting E_f shift to zero. pert= 33 time taken/total= 740.9/ 24632.7 secs av.it. 35.1WARNING! very low DOS at Fermi energy: 0.421621202750E-81probably not enough k-points for this smearing! Or system is actually aninsulator. Wrong results are likely: setting E_f shift to zero. pert= 34 time taken/total= 740.7/ 25373.4 secs av.it. 35.1WARNING! very low DOS at Fermi energy: 0.421621202750E-81probably not enough k-points for this smearing! Or system is actually aninsulator. Wrong results are likely: setting E_f shift to zero. pert= 35 time taken/total= 737.0/ 26110.5 secs av.it. 35.0WARNING! very low DOS at Fermi energy: 0.421621202750E-81probably not enough k-points for this smearing! Or system is actually aninsulator. Wrong results are likely: setting E_f shift to zero. pert= 36 time taken/total= 706.8/ 26817.3 secs av.it. 34.9 Gamma-Gamma perturbation and for metal: E_Fermi shift has been computed.
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 <psi_k+q2 |d^q2V| psi_k> --> already done as <psi_k+q1 |d^q1V| psi_k+q1>
Skipping <psi_k |d^q2V| psi_k-q2> --> already done as <psi_k+q1 |d^q1V| psi_k+q1>
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 <psi_k+q3 |d^q3V| psi_k> --> already done as <psi_k+q1 |d^q1V| psi_k+q1>
Skipping <psi_k |d^q3V| psi_k-q3> --> already done as <psi_k+q1 |d^q1V| psi_k+q1>
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 <psi_k-q3 |d^q1V| psi_k+q2> --> already done as <psi_k+q1 |d^q1V| psi_k+q1>
Skipping <psi_k-q2 |d^q1V| psi_k+q3> --> already done as <psi_k+q1 |d^q1V| psi_k+q1>
Skipping <psi_k-q3 |d^q2V| psi_k+q1> --> already done as <psi_k+q1 |d^q1V| psi_k+q1>
Skipping <psi_k-q1 |d^q2V| psi_k+q3> --> already done as <psi_k+q1 |d^q1V| psi_k+q1>
Skipping <psi_k-q2 |d^q3V| psi_k+q1> --> already done as <psi_k+q1 |d^q1V| psi_k+q1>
Skipping <psi_k-q1 |d^q3V| psi_k+q2> --> already done as <psi_k+q1 |d^q1V| psi_k+q1>
generate_dwfc cpu time: 26119.23 sec Total time: 26817.27 sec
================== nscf dpsi done =================
================== precomp start
Pre-computing < Pc dpsi_(k+X)/du(-X)| dH/du(Y) | psi_k-Y > < Pc d^-q1 psi_k+q1| d-q2 V | psi_k+q2 > Skipping: < Pc d^-q1 psi_k+q1| d-q3 V | psi_k+q3 > --> already done as < Pc d^-q1 psi_k+q1| dq1 V | psi_k-q1 > Skipping: < Pc d^-q2 psi_k+q2| d-q1 V | psi_k+q1 > --> already done as < Pc d^-q1 psi_k+q1| dq1 V | psi_k-q1 > Skipping: < Pc d^-q2 psi_k+q2| d-q3 V | psi_k+q3 > --> already done as < Pc d^-q1 psi_k+q1| dq1 V | psi_k-q1 > Skipping: < Pc d^-q3 psi_k+q3| d-q1 V | psi_k+q1 > --> already done as < Pc d^-q1 psi_k+q1| dq1 V | psi_k-q1 > Skipping: < Pc d^-q3 psi_k+q3| d-q2 V | psi_k+q2 > --> already done as < Pc d^-q1 psi_k+q1| dq1 V | psi_k-q1 > Skipping: < Pc d^q1 psi_k-q1| dq2 V | psi_k-q2 > --> already done as < Pc d^-q1 psi_k+q1| dq1 V | psi_k-q1 > Skipping: < Pc d^q1 psi_k-q1| dq3 V | psi_k-q3 > --> already done as < Pc d^-q1 psi_k+q1| dq1 V | psi_k-q1 > Skipping: < Pc d^q2 psi_k-q2| dq1 V | psi_k-q1 > --> already done as < Pc d^-q1 psi_k+q1| dq1 V | psi_k-q1 > Skipping: < Pc d^q2 psi_k-q2| dq3 V | psi_k-q3 > --> already done as < Pc d^-q1 psi_k+q1| dq1 V | psi_k-q1 > Skipping: < Pc d^q3 psi_k-q3| dq1 V | psi_k-q1 > --> already done as < Pc d^-q1 psi_k+q1| dq1 V | psi_k-q1 > Skipping: < Pc d^q3 psi_k-q3| dq2 V | psi_k-q2 > --> already done as < Pc d^-q1 psi_k+q1| dq1 V | psi_k-q1 > Additional term to precompute for valence contribution: none necessary for Gamma-only gen_dpsi1dv2psi cpu time: 4680.87 sec Total time: 31498.14 sec
================== precomp done
================== dpdvdp start
Calculating the matrix elements <dpsi |dH |dpsi> <d^-q3 psi_k|d^q2 V|d^q1 psi_k> dpsi1dv2dpsi3 cpu time: 89130.76 sec Total time: 120628.91 sec
================== dpdvdp done
================== dpdpdv start
Calculating the matrix elements <dpsi|dpsi>< psi|dH|psi> <d_-q3 psi_k+q3| d_q1 psi_k-q1> <psi_k-q1|d_q2 H|psi_k+q3> dpsi1dpsi2dv3 cpu time: 4010.64 sec Total time: 124639.55 sec
================== dpdpdv done
================== dpd2v start
Calculating the matrix elements <psi |d^2 v |dpsi> <d_q1 psi_k| d^2_(q2,q3) V|psi_k> -> including Efermi_shift correction for |d^G psi_k>
Yusuf ZuntuPostgraduate studentUSM, Malaysia
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