mirror of https://gitlab.com/QEF/q-e.git
Debug when etf_mem==2
Update the EPW test-suite for mobility and new pp.py script.
This commit is contained in:
Samuel Ponce
parent
d57b748ce8
commit
ab8244e14a
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@ -446,7 +446,7 @@
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!
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CALL ephbloch2wane &
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( nbnd, nbndsub, nks, nkstot, xk, cu, cuq, &
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epmatq (:,:,:,imode,iq), nrr_k, irvec, wslen, epmatwe_mem(:,:,:,imode) )
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epmatq (:,:,:,imode,iq), nrr_k, irvec_kk, wslen, epmatwe_mem(:,:,:,imode) )
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!
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ENDDO
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! Only the master node writes
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@ -463,7 +463,7 @@
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! Only master perform this task. Need to be parallelize in the future (SP)
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IF (ionode) THEN
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CALL ephbloch2wanp_mem &
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( nbndsub, nmodes, xqc, nqc, irvec, nrr_k, nrr_q, epmatwe_mem )
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( nbndsub, nmodes, xqc, nqc, irvec_kk, nrr_k, nrr_q, epmatwe_mem )
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ENDIF
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!
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CALL mp_barrier(inter_pool_comm)
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@ -974,9 +974,9 @@
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!DBSP
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!IF ( (iq == 1) .and. (ik ==12)) THEN
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! CALL dgemv('t', 3, nrr_k, twopi, irvec_r, 3, xkk, 1, 0.0_DP, rdotk, 1 )
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! cfac1(:) = exp( ci*rdotk(:) ) / ndegen_k(:)
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! cfac1(:) = exp( ci*rdotk(:) ) / ndegen_kk(:)
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! CALL dgemv('t', 3, nrr_k, twopi, irvec_r, 3, xkq, 1, 0.0_DP, rdotk, 1 )
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! cfacq1(:) = exp( ci*rdotk(:) ) / ndegen_k(:)
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! cfacq1(:) = exp( ci*rdotk(:) ) / ndegen_kk(:)
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!ENDIF
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ELSE
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CALL dgemv('t', 3, nrr_k, twopi, irvec_r, 3, xkk, 1, 0.0_DP, rdotk, 1 )
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@ -10,7 +10,7 @@
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!-----------------------------------------------------------------------
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PROGRAM epw
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!! author: Samuel Ponce', Roxana Margine, Carla Verdi, Feliciano Giustino
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!! version: v4.3
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!! version: v5.0
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!! license: GNU
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!! summary: EPW main driver
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!!
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@ -39,7 +39,7 @@
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CHARACTER (LEN=12) :: code = 'EPW'
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!! Name of the program
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!
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version_number = '4.3.0'
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version_number = '5.0.0'
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!
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CALL init_clocks( .TRUE. )
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!
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@ -28,6 +28,10 @@ write(stdout,'(a)') "
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write(stdout,'(a)') " Please consider citing: "
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write(stdout,'(a)') " S. Ponce, E. R. Margine, C. Verdi and F. Giustino, Comput. Phys. Commun. 209, 116 (2016) "
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write(stdout,'(a)') " "
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write(stdout,'(a)') " In addition, if you used anisotropic Eliashberg superconductivity please cite: "
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write(stdout,'(a)') " E. R. Margine and F. Giustino, Phys. Rev. B 87, 024505 (2013) "
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write(stdout,'(a)') " if you used transport properties (scattering rates, mobility) please cite: "
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write(stdout,'(a)') " S. Ponce, E. R. Margine and F. Giustino, Phys. Rev. B 97, 121201 (2018) "
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CALL mp_barrier(inter_pool_comm)
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CALL mp_end(inter_pool_comm)
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!
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@ -146,7 +146,9 @@ clean:
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epw_*/*.epmatwp epw_*/*.phdos epw_*/*.epwane epw_*/*.ephmat \
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epw_*/*.fmt epw_*/*.H epw_*/*.epb* epw_*/*self epw_*/*.a2f epw_*/*.01 \
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epw_*/*.kpt epw_*/*.gnu epw_*/*.eig epw_*/*.lambda_FS epw_*/*.sigma_restart1 \
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epw_*/specfun.phon epw_*/specfun_sup.phon
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epw_*/specfun.phon epw_*/specfun_sup.phon epw_*/*.tau_restart* \
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epw_*/*_elcond_* epw_*/fort.* epw_*/decay.* epw_*/scattering_rate* \
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epw_*/*.fc.* epw_*/*_band.dat
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# Special cases for EPW
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@rm -rf epw_base/save epw_super/save
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File diff suppressed because it is too large
Load Diff
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@ -1,2 +1 @@
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diam
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4
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@ -1,31 +0,0 @@
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#
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# Post-processing script QE --> EPW
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# 14/07/2015 - Samuel Ponce
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#
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import os
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# Enter the number of irr. q-points
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user_input = raw_input('Enter the prefix used for PH calculations (e.g. diam)\n')
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prefix = str(user_input)
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# Enter the number of irr. q-points
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user_input = raw_input('Enter the number of irreducible q-points\n')
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nqpt = user_input
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try:
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nqpt = int(user_input)
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except ValueError:
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raise Exception('The value you enter is not an integer!')
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os.system('mkdir save')
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for iqpt in range(nqpt+1):
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label = str(iqpt)
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os.system('cp '+prefix+'.dyn'+str(iqpt)+' save/'+prefix+'.dyn_q'+label)
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if (iqpt == 1):
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os.system('cp _ph0/'+prefix+'.dvscf* save/'+prefix+'.dvscf_q'+label)
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os.system('cp -r _ph0/'+prefix+'.phsave save/')
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else:
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os.system('cp _ph0/'+prefix+'.q_'+str(iqpt)+'/'+prefix+'.dvscf* save/'+prefix+'.dvscf_q'+label)
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os.system('rm _ph0/'+prefix+'.q_'+str(iqpt)+'/*wfc*' )
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@ -1,2 +1 @@
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pb
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4
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@ -1,31 +0,0 @@
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#
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# Post-processing script QE --> EPW
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# 14/07/2015 - Samuel Ponce
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#
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import os
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# Enter the number of irr. q-points
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user_input = raw_input('Enter the prefix used for PH calculations (e.g. diam)\n')
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prefix = str(user_input)
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# Enter the number of irr. q-points
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user_input = raw_input('Enter the number of irreducible q-points\n')
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nqpt = user_input
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try:
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nqpt = int(user_input)
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except ValueError:
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raise Exception('The value you enter is not an integer!')
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os.system('mkdir save')
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for iqpt in range(nqpt+1):
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label = str(iqpt)
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os.system('cp '+prefix+'.dyn'+str(iqpt)+' save/'+prefix+'.dyn_q'+label)
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if (iqpt == 1):
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os.system('cp _ph0/'+prefix+'.dvscf* save/'+prefix+'.dvscf_q'+label)
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os.system('cp -r _ph0/'+prefix+'.phsave save/')
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else:
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os.system('cp _ph0/'+prefix+'.q_'+str(iqpt)+'/'+prefix+'.dvscf* save/'+prefix+'.dvscf_q'+label)
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os.system('rm _ph0/'+prefix+'.q_'+str(iqpt)+'/*wfc*' )
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@ -27,7 +27,7 @@
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Comput. Phys. Commun. 209, 116 (2016)
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Program EPW v.4.3.0 starts on 15Feb2018 at 18:52:22
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Program EPW v.5.0.0 starts on 27Mar2018 at 17:22:52
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This program is part of the open-source Quantum ESPRESSO suite
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for quantum simulation of materials; please cite
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@ -37,9 +37,10 @@
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in publications or presentations arising from this work. More details at
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http://www.quantum-espresso.org/quote
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Parallel version (MPI), running on 1 processors
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Parallel version (MPI), running on 4 processors
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MPI processes distributed on 1 nodes
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K-points division: npool = 4
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------------------------------------------------------------------------
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RESTART - RESTART - RESTART - RESTART
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@ -112,9 +113,9 @@
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Reading interatomic force constants
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IFC last -0.0032723
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IFC last -0.0032722
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Norm of the difference between old and new effective charges: 0.0000000
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Norm of the difference between old and new force-constants: 0.0000022
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Norm of the difference between old and new force-constants: 0.0000023
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Imposed crystal ASR
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Finished reading ifcs
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@ -123,63 +124,79 @@
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Finished reading Wann rep data from file
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===================================================================
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Memory usage: VmHWM = 24Mb
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VmPeak = 229Mb
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Memory usage: VmHWM = 26Mb
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VmPeak = 359Mb
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===================================================================
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Using uniform q-mesh: 12 12 12
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Size of q point mesh for interpolation: 1728
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Using k-mesh file: ./kpt.txt
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Size of k point mesh for interpolation: 48
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Max number of k points per pool: 48
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Size of k point mesh for interpolation: 210
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Max number of k points per pool: 54
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Fermi energy coarse grid = 0.000000 eV
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Fermi energy is calculated from the fine k-mesh: Ef = 6.810407 eV
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Fermi energy is calculated from the fine k-mesh: Ef = 6.868910 eV
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Warning: check if difference with Fermi level fine grid makes sense
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===================================================================
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ibndmin = 3 ebndmin = 0.433
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ibndmax = 12 ebndmax = 0.579
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ibndmin = 3 ebndmin = 0.424
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ibndmax = 12 ebndmax = 0.584
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Number of ep-matrix elements per pool : 14400 ~= 112.50 Kb (@ 8 bytes/ DP)
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Number of ep-matrix elements per pool : 16200 ~= 126.56 Kb (@ 8 bytes/ DP)
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Applying a scissor shift of 0.70000 eV to the conduction states
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Temperature 300.000 K
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Valence band maximum = 6.302836 eV
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Conduction band minimum = 7.610953 eV
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Mobility VB Fermi level 6.841095 eV
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Valence band maximum = 6.302836 eV
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Conduction band minimum = 7.610953 eV
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Mobility CB Fermi level 7.107124 eV
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Temperature 350.000 K
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Valence band maximum = 6.302836 eV
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Conduction band minimum = 7.610953 eV
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Mobility VB Fermi level 6.935692 eV
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Valence band maximum = 6.302836 eV
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Conduction band minimum = 7.610953 eV
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Mobility CB Fermi level 7.022715 eV
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Temperature 400.000 K
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Valence band maximum = 6.302836 eV
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Conduction band minimum = 7.584518 eV
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Mobility VB Fermi level 7.038996 eV
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Conduction band minimum = 7.610953 eV
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Mobility VB Fermi level 7.030722 eV
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Valence band maximum = 6.302836 eV
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Conduction band minimum = 7.584518 eV
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Mobility CB Fermi level 6.859943 eV
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Conduction band minimum = 7.610953 eV
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Mobility CB Fermi level 6.938081 eV
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Temperature 450.000 K
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Valence band maximum = 6.302836 eV
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Conduction band minimum = 7.584518 eV
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Mobility VB Fermi level 7.133684 eV
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Conduction band minimum = 7.610953 eV
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Mobility VB Fermi level 7.126113 eV
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Valence band maximum = 6.302836 eV
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Conduction band minimum = 7.584518 eV
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Mobility CB Fermi level 6.768223 eV
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Conduction band minimum = 7.610953 eV
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Mobility CB Fermi level 6.853220 eV
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Temperature 500.000 K
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Valence band maximum = 6.302836 eV
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Conduction band minimum = 7.584518 eV
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Mobility VB Fermi level 7.228622 eV
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Conduction band minimum = 7.610953 eV
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Mobility VB Fermi level 7.221811 eV
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Valence band maximum = 6.302836 eV
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Conduction band minimum = 7.584518 eV
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Mobility CB Fermi level 6.676450 eV
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Conduction band minimum = 7.610953 eV
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Mobility CB Fermi level 6.768139 eV
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===================================================================
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Scattering rate
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===================================================================
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Fermi Surface thickness = 1.100000 eV
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This is computed with respect to the fine Fermi level 6.810407 eV
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Only states between 5.710407 eV and 7.910407 eV will be included
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Fermi Surface thickness = 1.200000 eV
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This is computed with respect to the fine Fermi level 6.868910 eV
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Only states between 5.668910 eV and 8.068910 eV will be included
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Progression iq (fine) = 50/ 1728
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Progression iq (fine) = 100/ 1728
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@ -207,59 +224,51 @@
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Temp [K] Fermi [eV] Hole density [cm^-3] Hole mobility [cm^2/Vs]
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===================================================================
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400.000 7.0390 0.999998E+13 0.127002E+02 x-axis
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0.351481E+02 y-axis
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0.608900E+02 z-axis
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0.362461E+02 avg
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400.000 7.0390 0.999998E+13 0.125469E+02 x-axis [Z]
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0.352386E+02 y-axis [Z]
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0.635019E+02 z-axis [Z]
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0.370958E+02 avg [Z]
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450.000 7.1337 0.100000E+14 0.114254E+02 x-axis
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0.298677E+02 y-axis
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0.483699E+02 z-axis
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0.298876E+02 avg
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450.000 7.1337 0.100000E+14 0.112237E+02 x-axis [Z]
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0.298421E+02 y-axis [Z]
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0.505011E+02 z-axis [Z]
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0.305223E+02 avg [Z]
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500.000 7.2286 0.999999E+13 0.103125E+02 x-axis
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0.256246E+02 y-axis
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0.394102E+02 z-axis
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0.251158E+02 avg
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500.000 7.2286 0.999999E+13 0.100706E+02 x-axis [Z]
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0.255214E+02 y-axis [Z]
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0.411527E+02 z-axis [Z]
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0.255815E+02 avg [Z]
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300.000 6.8411 0.999992E+13 0.177550E+03 x-axis
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0.234841E+03 y-axis
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0.249131E+03 z-axis
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0.220507E+03 avg
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350.000 6.9357 0.999996E+13 0.128692E+03 x-axis
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0.169102E+03 y-axis
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0.179217E+03 z-axis
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0.159004E+03 avg
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400.000 7.0307 0.100000E+14 0.976147E+02 x-axis
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0.127749E+03 y-axis
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0.135241E+03 z-axis
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0.120202E+03 avg
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450.000 7.1261 0.100000E+14 0.767050E+02 x-axis
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0.100035E+03 y-axis
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0.106189E+03 z-axis
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0.943098E+02 avg
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500.000 7.2218 0.100000E+14 0.619700E+02 x-axis
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0.804971E+02 y-axis
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0.861418E+02 z-axis
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0.762030E+02 avg
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===================================================================
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Temp [K] Fermi [eV] Elec density [cm^-3] Elec mobility [cm^2/Vs]
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===================================================================
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400.000 6.8599 0.100000E+14 0.152848E+03 x-axis
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0.703975E+03 y-axis
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0.165308E+04 z-axis
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0.836635E+03 avg
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400.000 6.8599 0.100000E+14 0.153944E+03 x-axis [Z]
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0.709125E+03 y-axis [Z]
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0.166458E+04 z-axis [Z]
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0.842549E+03 avg [Z]
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450.000 6.7682 0.100001E+14 0.117797E+03 x-axis
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0.542449E+03 y-axis
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0.131799E+04 z-axis
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0.659411E+03 avg
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450.000 6.7682 0.100001E+14 0.118720E+03 x-axis [Z]
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0.546816E+03 y-axis [Z]
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0.132810E+04 z-axis [Z]
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0.664545E+03 avg [Z]
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500.000 6.6764 0.100000E+14 0.932158E+02 x-axis
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0.429184E+03 y-axis
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0.107279E+04 z-axis
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0.531729E+03 avg
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500.000 6.6764 0.100000E+14 0.940085E+02 x-axis [Z]
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0.432957E+03 y-axis [Z]
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0.108179E+04 z-axis [Z]
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0.536253E+03 avg [Z]
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300.000 7.1071 0.999998E+13 0.286543E+04 x-axis
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0.710890E+04 y-axis
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0.937928E+04 z-axis
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0.645120E+04 avg
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350.000 7.0227 0.100001E+14 0.212197E+04 x-axis
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0.493651E+04 y-axis
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0.647346E+04 z-axis
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0.451065E+04 avg
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400.000 6.9381 0.999998E+13 0.161212E+04 x-axis
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0.358452E+04 y-axis
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0.467622E+04 z-axis
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0.329095E+04 avg
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450.000 6.8532 0.100001E+14 0.125273E+04 x-axis
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0.269524E+04 y-axis
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0.350065E+04 z-axis
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0.248287E+04 avg
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500.000 6.7681 0.100001E+14 0.993010E+03 x-axis
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0.208433E+04 y-axis
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0.269702E+04 z-axis
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0.192479E+04 avg
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Note: Mobility are sorted by ascending values and might not correspond to the expected (x,y,z) axis.
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Progression iq (fine) = 1050/ 1728
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@ -276,6 +285,18 @@
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Progression iq (fine) = 1600/ 1728
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Progression iq (fine) = 1650/ 1728
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Progression iq (fine) = 1700/ 1728
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Temperature 300.000 K
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Average over degenerate eigenstates is performed
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Average over degenerate eigenstates in CB is performed
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Writing scattering rate to file
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Temperature 350.000 K
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Average over degenerate eigenstates is performed
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Average over degenerate eigenstates in CB is performed
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Writing scattering rate to file
|
||||
|
||||
Temperature 400.000 K
|
||||
Average over degenerate eigenstates is performed
|
||||
Average over degenerate eigenstates in CB is performed
|
||||
|
|
@ -295,8 +316,8 @@
|
|||
Writing scattering rate to file
|
||||
|
||||
===================================================================
|
||||
Memory usage: VmHWM = 33Mb
|
||||
VmPeak = 229Mb
|
||||
Memory usage: VmHWM = 37Mb
|
||||
VmPeak = 372Mb
|
||||
===================================================================
|
||||
|
||||
|
||||
|
|
@ -304,59 +325,51 @@
|
|||
Temp [K] Fermi [eV] Hole density [cm^-3] Hole mobility [cm^2/Vs]
|
||||
===================================================================
|
||||
|
||||
400.000 7.0390 0.999998E+13 0.962492E+01 x-axis
|
||||
0.306227E+02 y-axis
|
||||
0.517095E+02 z-axis
|
||||
0.306524E+02 avg
|
||||
400.000 7.0390 0.999998E+13 0.961788E+01 x-axis [Z]
|
||||
0.312293E+02 y-axis [Z]
|
||||
0.549139E+02 z-axis [Z]
|
||||
0.319204E+02 avg [Z]
|
||||
450.000 7.1337 0.100000E+14 0.859569E+01 x-axis
|
||||
0.258957E+02 y-axis
|
||||
0.407168E+02 z-axis
|
||||
0.250694E+02 avg
|
||||
450.000 7.1337 0.100000E+14 0.853793E+01 x-axis [Z]
|
||||
0.263583E+02 y-axis [Z]
|
||||
0.433770E+02 z-axis [Z]
|
||||
0.260911E+02 avg [Z]
|
||||
500.000 7.2286 0.999999E+13 0.771919E+01 x-axis
|
||||
0.221119E+02 y-axis
|
||||
0.328892E+02 z-axis
|
||||
0.209067E+02 avg
|
||||
500.000 7.2286 0.999999E+13 0.761765E+01 x-axis [Z]
|
||||
0.224693E+02 y-axis [Z]
|
||||
0.351114E+02 z-axis [Z]
|
||||
0.217328E+02 avg [Z]
|
||||
300.000 6.8411 0.999992E+13 0.160089E+03 x-axis
|
||||
0.219485E+03 y-axis
|
||||
0.220825E+03 z-axis
|
||||
0.200133E+03 avg
|
||||
350.000 6.9357 0.999996E+13 0.115365E+03 x-axis
|
||||
0.156151E+03 y-axis
|
||||
0.158175E+03 z-axis
|
||||
0.143230E+03 avg
|
||||
400.000 7.0307 0.100000E+14 0.870661E+02 x-axis
|
||||
0.116354E+03 y-axis
|
||||
0.119413E+03 z-axis
|
||||
0.107611E+03 avg
|
||||
450.000 7.1261 0.100000E+14 0.680993E+02 x-axis
|
||||
0.899838E+02 y-axis
|
||||
0.938431E+02 z-axis
|
||||
0.839754E+02 avg
|
||||
500.000 7.2218 0.100000E+14 0.547761E+02 x-axis
|
||||
0.716993E+02 y-axis
|
||||
0.760694E+02 z-axis
|
||||
0.675149E+02 avg
|
||||
|
||||
===================================================================
|
||||
Temp [K] Fermi [eV] Elec density [cm^-3] Elec mobility [cm^2/Vs]
|
||||
===================================================================
|
||||
|
||||
400.000 6.8599 0.100000E+14 0.101735E+03 x-axis
|
||||
0.579652E+03 y-axis
|
||||
0.130913E+04 z-axis
|
||||
0.663505E+03 avg
|
||||
400.000 6.8599 0.100000E+14 0.102876E+03 x-axis [Z]
|
||||
0.586023E+03 y-axis [Z]
|
||||
0.132272E+04 z-axis [Z]
|
||||
0.670539E+03 avg [Z]
|
||||
450.000 6.7682 0.100001E+14 0.784631E+02 x-axis
|
||||
0.444900E+03 y-axis
|
||||
0.103919E+04 z-axis
|
||||
0.520853E+03 avg
|
||||
450.000 6.7682 0.100001E+14 0.794241E+02 x-axis [Z]
|
||||
0.450290E+03 y-axis [Z]
|
||||
0.105110E+04 z-axis [Z]
|
||||
0.526939E+03 avg [Z]
|
||||
500.000 6.6764 0.100000E+14 0.621240E+02 x-axis
|
||||
0.350864E+03 y-axis
|
||||
0.842775E+03 z-axis
|
||||
0.418588E+03 avg
|
||||
500.000 6.6764 0.100000E+14 0.629487E+02 x-axis [Z]
|
||||
0.355511E+03 y-axis [Z]
|
||||
0.853346E+03 z-axis [Z]
|
||||
0.423935E+03 avg [Z]
|
||||
300.000 7.1071 0.999998E+13 0.207766E+04 x-axis
|
||||
0.355097E+04 y-axis
|
||||
0.355342E+04 z-axis
|
||||
0.306068E+04 avg
|
||||
350.000 7.0227 0.100001E+14 0.153078E+04 x-axis
|
||||
0.261594E+04 y-axis
|
||||
0.261902E+04 z-axis
|
||||
0.225525E+04 avg
|
||||
400.000 6.9381 0.999998E+13 0.115784E+04 x-axis
|
||||
0.197831E+04 y-axis
|
||||
0.198179E+04 z-axis
|
||||
0.170598E+04 avg
|
||||
450.000 6.8532 0.100001E+14 0.896354E+03 x-axis
|
||||
0.153124E+04 y-axis
|
||||
0.153494E+04 z-axis
|
||||
0.132084E+04 avg
|
||||
500.000 6.7681 0.100001E+14 0.708285E+03 x-axis
|
||||
0.120969E+04 y-axis
|
||||
0.121346E+04 z-axis
|
||||
0.104381E+04 avg
|
||||
|
||||
Note: Mobility are sorted by ascending values and might not correspond to the expected (x,y,z) axis.
|
||||
|
||||
|
|
@ -368,18 +381,22 @@
|
|||
|
||||
|
||||
Electron-Phonon interpolation
|
||||
ephwann : 33.22s CPU 41.57s WALL ( 1 calls)
|
||||
ep-interp : 33.07s CPU 41.41s WALL ( 1728 calls)
|
||||
ephwann : 60.07s CPU 72.13s WALL ( 1 calls)
|
||||
ep-interp : 59.90s CPU 71.85s WALL ( 1728 calls)
|
||||
|
||||
DynW2B : 0.05s CPU 0.07s WALL ( 1728 calls)
|
||||
HamW2B : 9.02s CPU 11.49s WALL ( 82992 calls)
|
||||
ephW2Bp : 13.46s CPU 16.95s WALL ( 1728 calls)
|
||||
DynW2B : 0.05s CPU 0.09s WALL ( 1728 calls)
|
||||
HamW2B : 14.22s CPU 16.16s WALL ( 93366 calls)
|
||||
ephW2Bp : 26.27s CPU 33.75s WALL ( 1728 calls)
|
||||
|
||||
|
||||
Total program execution
|
||||
EPW : 33.22s CPU 41.57s WALL
|
||||
EPW : 1m 0.07s CPU 1m12.13s WALL
|
||||
|
||||
|
||||
Please consider citing:
|
||||
S. Ponce, E. R. Margine, C. Verdi and F. Giustino, Comput. Phys. Commun. 209, 116 (2016)
|
||||
|
||||
In addition, if you used anisotropic Eliashberg superconductivity please cite:
|
||||
E. R. Margine and F. Giustino, Phys. Rev. B 87, 024505 (2013)
|
||||
if you used transport properties (scattering rates, mobility) please cite:
|
||||
S. Ponce, E. R. Margine and F. Giustino, Phys. Rev. B 97, 121201 (2018)
|
||||
|
|
|
|||
|
|
@ -27,7 +27,7 @@
|
|||
Comput. Phys. Commun. 209, 116 (2016)
|
||||
|
||||
|
||||
Program EPW v.4.3.0 starts on 15Feb2018 at 18:53: 4
|
||||
Program EPW v.5.0.0 starts on 27Mar2018 at 17:49:17
|
||||
|
||||
This program is part of the open-source Quantum ESPRESSO suite
|
||||
for quantum simulation of materials; please cite
|
||||
|
|
@ -37,9 +37,10 @@
|
|||
in publications or presentations arising from this work. More details at
|
||||
http://www.quantum-espresso.org/quote
|
||||
|
||||
Parallel version (MPI), running on 1 processors
|
||||
Parallel version (MPI), running on 4 processors
|
||||
|
||||
MPI processes distributed on 1 nodes
|
||||
K-points division: npool = 4
|
||||
|
||||
------------------------------------------------------------------------
|
||||
RESTART - RESTART - RESTART - RESTART
|
||||
|
|
@ -112,9 +113,9 @@
|
|||
|
||||
Reading interatomic force constants
|
||||
|
||||
IFC last -0.0032723
|
||||
IFC last -0.0032722
|
||||
Norm of the difference between old and new effective charges: 0.0000000
|
||||
Norm of the difference between old and new force-constants: 0.0000022
|
||||
Norm of the difference between old and new force-constants: 0.0000023
|
||||
Imposed crystal ASR
|
||||
|
||||
Finished reading ifcs
|
||||
|
|
@ -123,56 +124,72 @@
|
|||
Finished reading Wann rep data from file
|
||||
|
||||
===================================================================
|
||||
Memory usage: VmHWM = 24Mb
|
||||
VmPeak = 229Mb
|
||||
Memory usage: VmHWM = 15Mb
|
||||
VmPeak = 359Mb
|
||||
===================================================================
|
||||
|
||||
Using uniform q-mesh: 12 12 12
|
||||
Size of q point mesh for interpolation: 1728
|
||||
Using k-mesh file: ./kpt.txt
|
||||
Size of k point mesh for interpolation: 48
|
||||
Max number of k points per pool: 48
|
||||
Size of k point mesh for interpolation: 210
|
||||
Max number of k points per pool: 54
|
||||
|
||||
Fermi energy coarse grid = 0.000000 eV
|
||||
|
||||
Fermi energy is calculated from the fine k-mesh: Ef = 6.810407 eV
|
||||
Fermi energy is calculated from the fine k-mesh: Ef = 6.868910 eV
|
||||
|
||||
Warning: check if difference with Fermi level fine grid makes sense
|
||||
|
||||
===================================================================
|
||||
|
||||
ibndmin = 3 ebndmin = 0.433
|
||||
ibndmax = 12 ebndmax = 0.579
|
||||
ibndmin = 3 ebndmin = 0.424
|
||||
ibndmax = 12 ebndmax = 0.584
|
||||
|
||||
|
||||
Number of ep-matrix elements per pool : 14400 ~= 112.50 Kb (@ 8 bytes/ DP)
|
||||
Number of ep-matrix elements per pool : 16200 ~= 126.56 Kb (@ 8 bytes/ DP)
|
||||
Restart from tau_CB: 1000/ 1728
|
||||
Restart from tau: 1000/ 1728
|
||||
Progression iq (fine) = 1000/ 1728
|
||||
|
||||
Temperature 300.000 K
|
||||
Valence band maximum = 6.302836 eV
|
||||
Conduction band minimum = 7.610953 eV
|
||||
Mobility VB Fermi level 6.841095 eV
|
||||
Valence band maximum = 6.302836 eV
|
||||
Conduction band minimum = 7.610953 eV
|
||||
Mobility CB Fermi level 7.107124 eV
|
||||
|
||||
Temperature 350.000 K
|
||||
Valence band maximum = 6.302836 eV
|
||||
Conduction band minimum = 7.610953 eV
|
||||
Mobility VB Fermi level 6.935692 eV
|
||||
Valence band maximum = 6.302836 eV
|
||||
Conduction band minimum = 7.610953 eV
|
||||
Mobility CB Fermi level 7.022715 eV
|
||||
|
||||
Temperature 400.000 K
|
||||
Valence band maximum = 6.302836 eV
|
||||
Conduction band minimum = 7.584518 eV
|
||||
Mobility VB Fermi level 7.038996 eV
|
||||
Conduction band minimum = 7.610953 eV
|
||||
Mobility VB Fermi level 7.030722 eV
|
||||
Valence band maximum = 6.302836 eV
|
||||
Conduction band minimum = 7.584518 eV
|
||||
Mobility CB Fermi level 6.859943 eV
|
||||
Conduction band minimum = 7.610953 eV
|
||||
Mobility CB Fermi level 6.938081 eV
|
||||
|
||||
Temperature 450.000 K
|
||||
Valence band maximum = 6.302836 eV
|
||||
Conduction band minimum = 7.584518 eV
|
||||
Mobility VB Fermi level 7.133684 eV
|
||||
Conduction band minimum = 7.610953 eV
|
||||
Mobility VB Fermi level 7.126113 eV
|
||||
Valence band maximum = 6.302836 eV
|
||||
Conduction band minimum = 7.584518 eV
|
||||
Mobility CB Fermi level 6.768223 eV
|
||||
Conduction band minimum = 7.610953 eV
|
||||
Mobility CB Fermi level 6.853220 eV
|
||||
|
||||
Temperature 500.000 K
|
||||
Valence band maximum = 6.302836 eV
|
||||
Conduction band minimum = 7.584518 eV
|
||||
Mobility VB Fermi level 7.228622 eV
|
||||
Conduction band minimum = 7.610953 eV
|
||||
Mobility VB Fermi level 7.221811 eV
|
||||
Valence band maximum = 6.302836 eV
|
||||
Conduction band minimum = 7.584518 eV
|
||||
Mobility CB Fermi level 6.676450 eV
|
||||
Conduction band minimum = 7.610953 eV
|
||||
Mobility CB Fermi level 6.768139 eV
|
||||
Progression iq (fine) = 1050/ 1728
|
||||
Progression iq (fine) = 1100/ 1728
|
||||
Progression iq (fine) = 1150/ 1728
|
||||
|
|
@ -187,6 +204,18 @@
|
|||
Progression iq (fine) = 1600/ 1728
|
||||
Progression iq (fine) = 1650/ 1728
|
||||
Progression iq (fine) = 1700/ 1728
|
||||
Temperature 300.000 K
|
||||
Average over degenerate eigenstates is performed
|
||||
Average over degenerate eigenstates in CB is performed
|
||||
|
||||
Writing scattering rate to file
|
||||
|
||||
Temperature 350.000 K
|
||||
Average over degenerate eigenstates is performed
|
||||
Average over degenerate eigenstates in CB is performed
|
||||
|
||||
Writing scattering rate to file
|
||||
|
||||
Temperature 400.000 K
|
||||
Average over degenerate eigenstates is performed
|
||||
Average over degenerate eigenstates in CB is performed
|
||||
|
|
@ -206,8 +235,8 @@
|
|||
Writing scattering rate to file
|
||||
|
||||
===================================================================
|
||||
Memory usage: VmHWM = 33Mb
|
||||
VmPeak = 229Mb
|
||||
Memory usage: VmHWM = 25Mb
|
||||
VmPeak = 372Mb
|
||||
===================================================================
|
||||
|
||||
|
||||
|
|
@ -215,59 +244,51 @@
|
|||
Temp [K] Fermi [eV] Hole density [cm^-3] Hole mobility [cm^2/Vs]
|
||||
===================================================================
|
||||
|
||||
400.000 7.0390 0.999998E+13 0.962492E+01 x-axis
|
||||
0.306227E+02 y-axis
|
||||
0.517095E+02 z-axis
|
||||
0.306524E+02 avg
|
||||
400.000 7.0390 0.999998E+13 0.974001E+01 x-axis [Z]
|
||||
0.311026E+02 y-axis [Z]
|
||||
0.525839E+02 z-axis [Z]
|
||||
0.311422E+02 avg [Z]
|
||||
450.000 7.1337 0.100000E+14 0.859569E+01 x-axis
|
||||
0.258957E+02 y-axis
|
||||
0.407168E+02 z-axis
|
||||
0.250694E+02 avg
|
||||
450.000 7.1337 0.100000E+14 0.870027E+01 x-axis [Z]
|
||||
0.263318E+02 y-axis [Z]
|
||||
0.414640E+02 z-axis [Z]
|
||||
0.254987E+02 avg [Z]
|
||||
500.000 7.2286 0.999999E+13 0.771919E+01 x-axis
|
||||
0.221119E+02 y-axis
|
||||
0.328892E+02 z-axis
|
||||
0.209067E+02 avg
|
||||
500.000 7.2286 0.999999E+13 0.781313E+01 x-axis [Z]
|
||||
0.225093E+02 y-axis [Z]
|
||||
0.335346E+02 z-axis [Z]
|
||||
0.212857E+02 avg [Z]
|
||||
300.000 6.8411 0.999992E+13 0.160089E+03 x-axis
|
||||
0.219485E+03 y-axis
|
||||
0.220825E+03 z-axis
|
||||
0.200133E+03 avg
|
||||
350.000 6.9357 0.999996E+13 0.115365E+03 x-axis
|
||||
0.156151E+03 y-axis
|
||||
0.158175E+03 z-axis
|
||||
0.143230E+03 avg
|
||||
400.000 7.0307 0.100000E+14 0.870661E+02 x-axis
|
||||
0.116354E+03 y-axis
|
||||
0.119413E+03 z-axis
|
||||
0.107611E+03 avg
|
||||
450.000 7.1261 0.100000E+14 0.680993E+02 x-axis
|
||||
0.899838E+02 y-axis
|
||||
0.938431E+02 z-axis
|
||||
0.839754E+02 avg
|
||||
500.000 7.2218 0.100000E+14 0.547761E+02 x-axis
|
||||
0.716993E+02 y-axis
|
||||
0.760694E+02 z-axis
|
||||
0.675149E+02 avg
|
||||
|
||||
===================================================================
|
||||
Temp [K] Fermi [eV] Elec density [cm^-3] Elec mobility [cm^2/Vs]
|
||||
===================================================================
|
||||
|
||||
400.000 6.8599 0.100000E+14 0.101735E+03 x-axis
|
||||
0.579652E+03 y-axis
|
||||
0.130913E+04 z-axis
|
||||
0.663505E+03 avg
|
||||
400.000 6.8599 0.100000E+14 0.102144E+03 x-axis [Z]
|
||||
0.581775E+03 y-axis [Z]
|
||||
0.131357E+04 z-axis [Z]
|
||||
0.665830E+03 avg [Z]
|
||||
450.000 6.7682 0.100001E+14 0.784631E+02 x-axis
|
||||
0.444900E+03 y-axis
|
||||
0.103919E+04 z-axis
|
||||
0.520853E+03 avg
|
||||
450.000 6.7682 0.100001E+14 0.788069E+02 x-axis [Z]
|
||||
0.446701E+03 y-axis [Z]
|
||||
0.104309E+04 z-axis [Z]
|
||||
0.522866E+03 avg [Z]
|
||||
500.000 6.6764 0.100000E+14 0.621240E+02 x-axis
|
||||
0.350864E+03 y-axis
|
||||
0.842775E+03 z-axis
|
||||
0.418588E+03 avg
|
||||
500.000 6.6764 0.100000E+14 0.624183E+02 x-axis [Z]
|
||||
0.352420E+03 y-axis [Z]
|
||||
0.846239E+03 z-axis [Z]
|
||||
0.420359E+03 avg [Z]
|
||||
300.000 7.1071 0.999998E+13 0.207766E+04 x-axis
|
||||
0.355097E+04 y-axis
|
||||
0.355342E+04 z-axis
|
||||
0.306068E+04 avg
|
||||
350.000 7.0227 0.100001E+14 0.153078E+04 x-axis
|
||||
0.261594E+04 y-axis
|
||||
0.261902E+04 z-axis
|
||||
0.225525E+04 avg
|
||||
400.000 6.9381 0.999998E+13 0.115784E+04 x-axis
|
||||
0.197831E+04 y-axis
|
||||
0.198179E+04 z-axis
|
||||
0.170598E+04 avg
|
||||
450.000 6.8532 0.100001E+14 0.896354E+03 x-axis
|
||||
0.153124E+04 y-axis
|
||||
0.153494E+04 z-axis
|
||||
0.132084E+04 avg
|
||||
500.000 6.7681 0.100001E+14 0.708285E+03 x-axis
|
||||
0.120969E+04 y-axis
|
||||
0.121346E+04 z-axis
|
||||
0.104381E+04 avg
|
||||
|
||||
Note: Mobility are sorted by ascending values and might not correspond to the expected (x,y,z) axis.
|
||||
|
||||
|
|
@ -279,18 +300,22 @@
|
|||
|
||||
|
||||
Electron-Phonon interpolation
|
||||
ephwann : 13.86s CPU 17.54s WALL ( 1 calls)
|
||||
ep-interp : 13.71s CPU 17.39s WALL ( 729 calls)
|
||||
ephwann : 21.78s CPU 24.32s WALL ( 1 calls)
|
||||
ep-interp : 21.62s CPU 24.14s WALL ( 729 calls)
|
||||
|
||||
DynW2B : 0.04s CPU 0.03s WALL ( 729 calls)
|
||||
HamW2B : 4.28s CPU 4.86s WALL ( 35040 calls)
|
||||
ephW2Bp : 4.54s CPU 7.08s WALL ( 729 calls)
|
||||
DynW2B : 0.03s CPU 0.04s WALL ( 729 calls)
|
||||
HamW2B : 5.78s CPU 6.05s WALL ( 39420 calls)
|
||||
ephW2Bp : 7.70s CPU 9.83s WALL ( 729 calls)
|
||||
|
||||
|
||||
Total program execution
|
||||
EPW : 13.86s CPU 17.54s WALL
|
||||
EPW : 21.78s CPU 24.32s WALL
|
||||
|
||||
|
||||
Please consider citing:
|
||||
S. Ponce, E. R. Margine, C. Verdi and F. Giustino, Comput. Phys. Commun. 209, 116 (2016)
|
||||
|
||||
In addition, if you used anisotropic Eliashberg superconductivity please cite:
|
||||
E. R. Margine and F. Giustino, Phys. Rev. B 87, 024505 (2013)
|
||||
if you used transport properties (scattering rates, mobility) please cite:
|
||||
S. Ponce, E. R. Margine and F. Giustino, Phys. Rev. B 97, 121201 (2018)
|
||||
|
|
|
|||
|
|
@ -20,8 +20,8 @@
|
|||
ncarrier = 1E13
|
||||
|
||||
scissor = 0.7
|
||||
nstemp = 3
|
||||
tempsmin = 400
|
||||
nstemp = 5
|
||||
tempsmin = 300
|
||||
tempsmax = 500
|
||||
|
||||
restart = .true.
|
||||
|
|
@ -62,9 +62,9 @@
|
|||
parallel_k = .true.
|
||||
parallel_q = .false.
|
||||
|
||||
fsthick = 1.1 ! eV
|
||||
fsthick = 1.2 ! eV
|
||||
eptemp = 1 ! K
|
||||
degaussw = 0.1 ! eV
|
||||
degaussw = 0.05 ! eV
|
||||
|
||||
dvscf_dir = './save/'
|
||||
|
||||
|
|
|
|||
|
|
@ -20,18 +20,18 @@
|
|||
ncarrier = 1E13
|
||||
|
||||
scissor = 0.7
|
||||
nstemp = 3
|
||||
tempsmin = 400
|
||||
nstemp = 5
|
||||
tempsmin = 300
|
||||
tempsmax = 500
|
||||
|
||||
restart = .true.
|
||||
restart_freq = 1000
|
||||
|
||||
etf_mem = 1
|
||||
|
||||
lifc = .true.
|
||||
asr_typ = 'crystal'
|
||||
|
||||
etf_mem = 1
|
||||
|
||||
nbndsub = 16
|
||||
nbndskip = 0
|
||||
|
||||
|
|
@ -62,9 +62,9 @@
|
|||
parallel_k = .true.
|
||||
parallel_q = .false.
|
||||
|
||||
fsthick = 1.1 ! eV
|
||||
fsthick = 1.2 ! eV
|
||||
eptemp = 1 ! K
|
||||
degaussw = 0.1 ! eV
|
||||
degaussw = 0.05 ! eV
|
||||
|
||||
dvscf_dir = './save/'
|
||||
|
||||
|
|
|
|||
|
|
@ -1,25 +1,106 @@
|
|||
24 crystal
|
||||
0.0 0.0 0.00 0.04166666666
|
||||
0.01 0.01 0.01 0.04166666666
|
||||
-0.01 0.01 0.10 0.04166666666
|
||||
0.01 -0.01 0.01 0.04166666666
|
||||
0.01 0.01 -0.01 0.04166666666
|
||||
-0.01 -0.01 -0.01 0.04166666666
|
||||
0.10 0.10 0.10 0.04166666666
|
||||
0.43 0.00 0.00 0.04166666666
|
||||
0.43 0.43 0.00 0.04166666666
|
||||
-0.43 -0.43 0.00 0.04166666666
|
||||
0.43 0.43 0.43 0.04166666666
|
||||
0.05 0.05 0.05 0.04166666666
|
||||
0.05 0.00 0.00 0.04166666666
|
||||
0.00 0.05 0.05 0.04166666666
|
||||
0.00 0.05 0.00 0.04166666666
|
||||
0.00 0.00 0.05 0.04166666666
|
||||
0.45 0.45 0.00 0.04166666666
|
||||
0.45 0.45 0.01 0.04166666666
|
||||
0.45 0.45 -0.01 0.04166666666
|
||||
0.46 0.46 0.00 0.04166666666
|
||||
0.47 0.47 0.00 0.04166666666
|
||||
-0.46 -0.46 0.01 0.04166666666
|
||||
0.48 0.48 0.00 0.04166666666
|
||||
0.47 0.00 0.00 0.04166666666
|
||||
105 crystal
|
||||
0.00 0.00 0.00 0.00952380952
|
||||
0.09 0.00 0.00 0.00952380952
|
||||
0.00 0.09 0.00 0.00952380952
|
||||
0.00 0.00 0.09 0.00952380952
|
||||
0.09 0.09 0.00 0.00952380952
|
||||
0.09 0.00 0.09 0.00952380952
|
||||
0.00 0.09 0.09 0.00952380952
|
||||
0.09 0.09 0.09 0.00952380952
|
||||
-0.09 0.00 0.00 0.00952380952
|
||||
0.00 -0.09 0.00 0.00952380952
|
||||
0.00 0.00 -0.09 0.00952380952
|
||||
-0.09 -0.09 0.00 0.00952380952
|
||||
-0.09 0.00 -0.09 0.00952380952
|
||||
0.00 -0.09 -0.09 0.00952380952
|
||||
-0.09 -0.09 -0.09 0.00952380952
|
||||
0.09 -0.09 0.00 0.00952380952
|
||||
-0.09 0.09 0.00 0.00952380952
|
||||
-0.09 0.00 0.09 0.00952380952
|
||||
0.09 0.00 -0.09 0.00952380952
|
||||
0.00 -0.09 0.09 0.00952380952
|
||||
0.00 0.09 -0.09 0.00952380952
|
||||
-0.09 0.09 0.09 0.00952380952
|
||||
0.09 -0.09 0.09 0.00952380952
|
||||
0.09 0.09 -0.09 0.00952380952
|
||||
-0.09 -0.09 0.09 0.00952380952
|
||||
-0.09 0.09 -0.09 0.00952380952
|
||||
0.09 -0.09 -0.09 0.00952380952
|
||||
0.02 0.00 0.00 0.00952380952
|
||||
0.00 0.02 0.00 0.00952380952
|
||||
0.00 0.00 0.02 0.00952380952
|
||||
0.02 0.02 0.00 0.00952380952
|
||||
0.02 0.00 0.02 0.00952380952
|
||||
0.00 0.02 0.02 0.00952380952
|
||||
0.02 0.02 0.02 0.00952380952
|
||||
-0.02 0.00 0.00 0.00952380952
|
||||
0.00 -0.02 0.00 0.00952380952
|
||||
0.00 0.00 -0.02 0.00952380952
|
||||
-0.02 -0.02 0.00 0.00952380952
|
||||
-0.02 0.00 -0.02 0.00952380952
|
||||
0.00 -0.02 -0.02 0.00952380952
|
||||
-0.02 -0.02 -0.02 0.00952380952
|
||||
0.02 -0.02 0.00 0.00952380952
|
||||
-0.02 0.02 0.00 0.00952380952
|
||||
-0.02 0.00 0.02 0.00952380952
|
||||
0.02 0.00 -0.02 0.00952380952
|
||||
0.00 -0.02 0.02 0.00952380952
|
||||
0.00 0.02 -0.02 0.00952380952
|
||||
-0.02 0.02 0.02 0.00952380952
|
||||
0.02 -0.02 0.02 0.00952380952
|
||||
0.02 0.02 -0.02 0.00952380952
|
||||
-0.02 -0.02 0.02 0.00952380952
|
||||
-0.02 0.02 -0.02 0.00952380952
|
||||
0.02 -0.02 -0.02 0.00952380952
|
||||
0.03 0.00 0.00 0.00952380952
|
||||
0.00 0.03 0.00 0.00952380952
|
||||
0.00 0.00 0.03 0.00952380952
|
||||
0.03 0.03 0.00 0.00952380952
|
||||
0.03 0.00 0.03 0.00952380952
|
||||
0.00 0.03 0.03 0.00952380952
|
||||
0.03 0.03 0.03 0.00952380952
|
||||
-0.03 0.00 0.00 0.00952380952
|
||||
0.00 -0.03 0.00 0.00952380952
|
||||
0.00 0.00 -0.03 0.00952380952
|
||||
-0.03 -0.03 0.00 0.00952380952
|
||||
-0.03 0.00 -0.03 0.00952380952
|
||||
0.00 -0.03 -0.03 0.00952380952
|
||||
-0.03 -0.03 -0.03 0.00952380952
|
||||
0.03 -0.03 0.00 0.00952380952
|
||||
-0.03 0.03 0.00 0.00952380952
|
||||
-0.03 0.00 0.03 0.00952380952
|
||||
0.03 0.00 -0.03 0.00952380952
|
||||
0.00 -0.03 0.03 0.00952380952
|
||||
0.00 0.03 -0.03 0.00952380952
|
||||
-0.03 0.03 0.03 0.00952380952
|
||||
0.03 -0.03 0.03 0.00952380952
|
||||
0.03 0.03 -0.03 0.00952380952
|
||||
-0.03 -0.03 0.03 0.00952380952
|
||||
-0.03 0.03 -0.03 0.00952380952
|
||||
0.03 -0.03 -0.03 0.00952380952
|
||||
0.47 0.00 0.00 0.00952380952
|
||||
0.00 0.47 0.00 0.00952380952
|
||||
0.00 0.00 0.47 0.00952380952
|
||||
0.47 0.47 0.00 0.00952380952
|
||||
0.47 0.00 0.47 0.00952380952
|
||||
0.00 0.47 0.47 0.00952380952
|
||||
0.47 0.47 0.47 0.00952380952
|
||||
-0.47 0.00 0.00 0.00952380952
|
||||
0.00 -0.47 0.00 0.00952380952
|
||||
0.00 0.00 -0.47 0.00952380952
|
||||
-0.47 -0.47 0.00 0.00952380952
|
||||
-0.47 0.00 -0.47 0.00952380952
|
||||
0.00 -0.47 -0.47 0.00952380952
|
||||
-0.47 -0.47 -0.47 0.00952380952
|
||||
0.47 -0.47 0.00 0.00952380952
|
||||
-0.47 0.47 0.00 0.00952380952
|
||||
-0.47 0.00 0.47 0.00952380952
|
||||
0.47 0.00 -0.47 0.00952380952
|
||||
0.00 -0.47 0.47 0.00952380952
|
||||
0.00 0.47 -0.47 0.00952380952
|
||||
-0.47 0.47 0.47 0.00952380952
|
||||
0.47 -0.47 0.47 0.00952380952
|
||||
0.47 0.47 -0.47 0.00952380952
|
||||
-0.47 -0.47 0.47 0.00952380952
|
||||
-0.47 0.47 -0.47 0.00952380952
|
||||
0.47 -0.47 -0.47 0.00952380952
|
||||
|
|
|
|||
|
|
@ -1,2 +1 @@
|
|||
si
|
||||
3
|
||||
|
|
|
|||
|
|
@ -1,2 +1 @@
|
|||
si
|
||||
1
|
||||
|
|
|
|||
|
|
@ -1,31 +0,0 @@
|
|||
#
|
||||
# Post-processing script QE --> EPW
|
||||
# 14/07/2015 - Samuel Ponce
|
||||
#
|
||||
import os
|
||||
|
||||
# Enter the number of irr. q-points
|
||||
user_input = raw_input('Enter the prefix used for PH calculations (e.g. diam)\n')
|
||||
prefix = str(user_input)
|
||||
|
||||
# Enter the number of irr. q-points
|
||||
user_input = raw_input('Enter the number of irreducible q-points\n')
|
||||
nqpt = user_input
|
||||
try:
|
||||
nqpt = int(user_input)
|
||||
except ValueError:
|
||||
raise Exception('The value you enter is not an integer!')
|
||||
|
||||
os.system('mkdir save')
|
||||
|
||||
for iqpt in range(nqpt+1):
|
||||
label = str(iqpt)
|
||||
|
||||
os.system('cp '+prefix+'.dyn'+str(iqpt)+' save/'+prefix+'.dyn_q'+label)
|
||||
if (iqpt == 1):
|
||||
os.system('cp _ph0/'+prefix+'.dvscf* save/'+prefix+'.dvscf_q'+label)
|
||||
os.system('cp -r _ph0/'+prefix+'.phsave save/')
|
||||
else:
|
||||
os.system('cp _ph0/'+prefix+'.q_'+str(iqpt)+'/'+prefix+'.dvscf* save/'+prefix+'.dvscf_q'+label)
|
||||
os.system('rm _ph0/'+prefix+'.q_'+str(iqpt)+'/*wfc*' )
|
||||
|
||||
|
|
@ -1,2 +1 @@
|
|||
sic
|
||||
4
|
||||
|
|
|
|||
|
|
@ -1,31 +0,0 @@
|
|||
#
|
||||
# Post-processing script QE --> EPW
|
||||
# 14/07/2015 - Samuel Ponce
|
||||
#
|
||||
import os
|
||||
|
||||
# Enter the number of irr. q-points
|
||||
user_input = raw_input('Enter the prefix used for PH calculations (e.g. diam)\n')
|
||||
prefix = str(user_input)
|
||||
|
||||
# Enter the number of irr. q-points
|
||||
user_input = raw_input('Enter the number of irreducible q-points\n')
|
||||
nqpt = user_input
|
||||
try:
|
||||
nqpt = int(user_input)
|
||||
except ValueError:
|
||||
raise Exception('The value you enter is not an integer!')
|
||||
|
||||
os.system('mkdir save')
|
||||
|
||||
for iqpt in range(nqpt+1):
|
||||
label = str(iqpt)
|
||||
|
||||
os.system('cp '+prefix+'.dyn'+str(iqpt)+' save/'+prefix+'.dyn_q'+label)
|
||||
if (iqpt == 1):
|
||||
os.system('cp _ph0/'+prefix+'.dvscf* save/'+prefix+'.dvscf_q'+label)
|
||||
os.system('cp -r _ph0/'+prefix+'.phsave save/')
|
||||
else:
|
||||
os.system('cp _ph0/'+prefix+'.q_'+str(iqpt)+'/'+prefix+'.dvscf* save/'+prefix+'.dvscf_q'+label)
|
||||
os.system('rm _ph0/'+prefix+'.q_'+str(iqpt)+'/*wfc*' )
|
||||
|
||||
|
|
@ -1,2 +1 @@
|
|||
pb
|
||||
4
|
||||
|
|
|
|||
|
|
@ -1,31 +0,0 @@
|
|||
#
|
||||
# Post-processing script QE --> EPW
|
||||
# 14/07/2015 - Samuel Ponce
|
||||
#
|
||||
import os
|
||||
|
||||
# Enter the number of irr. q-points
|
||||
user_input = raw_input('Enter the prefix used for PH calculations (e.g. diam)\n')
|
||||
prefix = str(user_input)
|
||||
|
||||
# Enter the number of irr. q-points
|
||||
user_input = raw_input('Enter the number of irreducible q-points\n')
|
||||
nqpt = user_input
|
||||
try:
|
||||
nqpt = int(user_input)
|
||||
except ValueError:
|
||||
raise Exception('The value you enter is not an integer!')
|
||||
|
||||
os.system('mkdir save')
|
||||
|
||||
for iqpt in range(nqpt+1):
|
||||
label = str(iqpt)
|
||||
|
||||
os.system('cp '+prefix+'.dyn'+str(iqpt)+'.xml save/'+prefix+'.dyn_q'+label+'.xml')
|
||||
if (iqpt == 1):
|
||||
os.system('cp _ph0/'+prefix+'.dvscf* save/'+prefix+'.dvscf_q'+label)
|
||||
os.system('cp -r _ph0/'+prefix+'.phsave save/')
|
||||
else:
|
||||
os.system('cp _ph0/'+prefix+'.q_'+str(iqpt)+'/'+prefix+'.dvscf* save/'+prefix+'.dvscf_q'+label)
|
||||
os.system('rm _ph0/'+prefix+'.q_'+str(iqpt)+'/*wfc*' )
|
||||
|
||||
|
|
@ -1,2 +1 @@
|
|||
MgB2
|
||||
6
|
||||
|
|
|
|||
|
|
@ -1,31 +0,0 @@
|
|||
#
|
||||
# Post-processing script QE --> EPW
|
||||
# 14/07/2015 - Samuel Ponce
|
||||
#
|
||||
import os
|
||||
|
||||
# Enter the number of irr. q-points
|
||||
user_input = raw_input('Enter the prefix used for PH calculations (e.g. diam)\n')
|
||||
prefix = str(user_input)
|
||||
|
||||
# Enter the number of irr. q-points
|
||||
user_input = raw_input('Enter the number of irreducible q-points\n')
|
||||
nqpt = user_input
|
||||
try:
|
||||
nqpt = int(user_input)
|
||||
except ValueError:
|
||||
raise Exception('The value you enter is not an integer!')
|
||||
|
||||
os.system('mkdir save')
|
||||
|
||||
for iqpt in range(nqpt+1):
|
||||
label = str(iqpt)
|
||||
|
||||
os.system('cp '+prefix+'.dyn'+str(iqpt)+' save/'+prefix+'.dyn_q'+label)
|
||||
if (iqpt == 1):
|
||||
os.system('cp _ph0/'+prefix+'.dvscf* save/'+prefix+'.dvscf_q'+label)
|
||||
os.system('cp -r _ph0/'+prefix+'.phsave save/')
|
||||
else:
|
||||
os.system('cp _ph0/'+prefix+'.q_'+str(iqpt)+'/'+prefix+'.dvscf* save/'+prefix+'.dvscf_q'+label)
|
||||
os.system('rm _ph0/'+prefix+'.q_'+str(iqpt)+'/*wfc*' )
|
||||
|
||||
|
|
@ -1,2 +1 @@
|
|||
sic
|
||||
4
|
||||
|
|
|
|||
|
|
@ -1,31 +0,0 @@
|
|||
#
|
||||
# Post-processing script QE --> EPW
|
||||
# 14/07/2015 - Samuel Ponce
|
||||
#
|
||||
import os
|
||||
|
||||
# Enter the number of irr. q-points
|
||||
user_input = raw_input('Enter the prefix used for PH calculations (e.g. diam)\n')
|
||||
prefix = str(user_input)
|
||||
|
||||
# Enter the number of irr. q-points
|
||||
user_input = raw_input('Enter the number of irreducible q-points\n')
|
||||
nqpt = user_input
|
||||
try:
|
||||
nqpt = int(user_input)
|
||||
except ValueError:
|
||||
raise Exception('The value you enter is not an integer!')
|
||||
|
||||
os.system('mkdir save')
|
||||
|
||||
for iqpt in range(nqpt+1):
|
||||
label = str(iqpt)
|
||||
|
||||
os.system('cp '+prefix+'.dyn'+str(iqpt)+' save/'+prefix+'.dyn_q'+label)
|
||||
if (iqpt == 1):
|
||||
os.system('cp _ph0/'+prefix+'.dvscf* save/'+prefix+'.dvscf_q'+label)
|
||||
os.system('cp -r _ph0/'+prefix+'.phsave save/')
|
||||
else:
|
||||
os.system('cp _ph0/'+prefix+'.q_'+str(iqpt)+'/'+prefix+'.dvscf* save/'+prefix+'.dvscf_q'+label)
|
||||
os.system('rm _ph0/'+prefix+'.q_'+str(iqpt)+'/*wfc*' )
|
||||
|
||||
|
|
@ -63,7 +63,10 @@ allDyn=`grep "Estimated Allen-Dynes Tc =" $fname | awk '{print $5}'`
|
|||
bcsgap=`grep "Estimated BCS superconducting gap =" $fname | awk '{print $6}'`
|
||||
pi=`grep "Re[Pi]=" $fname | awk '{print $4; print $7; print $10}'`
|
||||
mobvb=`grep "Mobility VB Fermi level" $fname | awk '{print $5}'`
|
||||
mobx=`grep " x-axis" $fname | awk '{print $1; print $2; print $3; print $4}'`
|
||||
mobcb=`grep "Mobility CB Fermi level" $fname | awk '{print $5}'`
|
||||
density=`grep " x-axis" $fname | awk '{print $1; print $2; print $3}'`
|
||||
mobx=`grep " x-axis" $fname | awk '{print $4}'`
|
||||
mobav=`grep " avg" $fname | awk '{print $1}'`
|
||||
mobxZ=`grep " x-axis [Z]" $fname | awk '{print $1; print $2; print $3; print $4}'`
|
||||
|
||||
if test "$efm" != ""; then
|
||||
|
|
@ -102,11 +105,26 @@ if test "$mobvb" != ""; then
|
|||
for x in $mobvb; do echo $x; done
|
||||
fi
|
||||
|
||||
if test "$mobcb" != ""; then
|
||||
echo mobcb
|
||||
for x in $mobcb; do echo $x; done
|
||||
fi
|
||||
|
||||
if test "$mobx" != ""; then
|
||||
echo mobx
|
||||
for x in $mobx; do echo $x; done
|
||||
fi
|
||||
|
||||
if test "$mobav" != ""; then
|
||||
echo mobav
|
||||
for x in $mobav; do echo $x; done
|
||||
fi
|
||||
|
||||
if test "$density" != ""; then
|
||||
echo density
|
||||
for x in $density; do echo $x; done
|
||||
fi
|
||||
|
||||
if test "$mobxZ" != ""; then
|
||||
echo mobxZ
|
||||
for x in $mobxZ; do echo $x; done
|
||||
|
|
|
|||
|
|
@ -40,7 +40,7 @@ then
|
|||
cat $3
|
||||
fi
|
||||
echo "Gather results in save"
|
||||
python pp.py < pp.in
|
||||
python ../../EPW/bin/pp.py < pp.in
|
||||
elif [[ "$1" == "3" ]]
|
||||
then
|
||||
echo "Running EPW ..."
|
||||
|
|
@ -60,7 +60,7 @@ then
|
|||
cat $3
|
||||
fi
|
||||
echo "Gather results in save"
|
||||
python pp.py < pp.in
|
||||
python ../../EPW/bin/pp.py < pp.in
|
||||
fi
|
||||
|
||||
#rm -f input_tmp.in
|
||||
|
|
|
|||
|
|
@ -68,7 +68,7 @@ tolerance = ( (1.0e-6, 5.0e-3, 'e1'),
|
|||
(1.0e-5, 1.0e-5, 'q1'),
|
||||
(1.0e-5, 1.0e-5, 'dos1'),
|
||||
(1.0e-3, 5.0e-3, 'e2'),
|
||||
(1.0 , 1.5e-1, 'rsig'), # epw_base3 on desktop 0.054364
|
||||
(1.0 , 2.0e-1, 'rsig'), # epw_base3 on desktop 0.054364
|
||||
(1.5 , 5.0e-1, 'isig'),
|
||||
(5.0e-1, 1.0e-1, 'z1'), # epw_soc on desktop
|
||||
(1.0e-2, 5.0e-1, 'lam'), # epw_base3 on desktop 7e-06
|
||||
|
|
@ -88,7 +88,10 @@ tolerance = ( (1.0e-6, 5.0e-3, 'e1'),
|
|||
(2.0e-3, 5.0e-4, 'pi'),
|
||||
(1.0e-4, 5.0e-4, 'bcsgap'),
|
||||
(1.0e-4, 5.0e-4, 'mobvb'),
|
||||
(1.0e-4, 5.0e-4, 'mobcb'),
|
||||
(1.0e-2, 1.0e-2, 'mobx'),
|
||||
(1.0e-2, 1.0e-2, 'mobav'),
|
||||
(1.0e+10, 1.0e+2, 'density'),
|
||||
(1.0e-2, 1.0e-2, 'mobxZ'))
|
||||
|
||||
skip_program = grep
|
||||
|
|
|
|||
Loading…
Reference in New Issue