Commit 93b4a4c7 authored by sponce's avatar sponce

EPW v4 initial release.



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12200 c92efa57-630b-4861-b058-cf58834340f0
parent 7b4856a1
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default: epw
all: epw
epw:
(cd src ; make )
(cd bin ; ln -fs ../src/epw.x . )
clean:
cd src ; rm -f *.o *.mod *~
release:
cd ../ ; cp -r EPW EPW-release; cd EPW-release ; \
rm -f src/*.o src/*.mod src/*.F90 src/*~ ; \
rm bin/*.x ; \
rm -rf examples/*/epw/out/* examples/*/epw/tmp/* \
examples/*/phonons/out/* examples/*/phonons/tmp/* \
examples/*/phonons/save/* ; \
rm -rf .svn */.svn */*/*.svn */*/*/*.svn */*/*/*/*.svn
cd .. ; tar cfz EPW/EPW-release.tgz EPW-release ; \
rm -rf EPW-release ; cd EPW
``:oss/
`.+s+. .+ys--yh+ `./ss+.
-sh//yy+` +yy +yy -+h+-oyy
-yh- .oyy/.-sh. .syo-.:sy- /yh
`.-.` `yh+ -oyyyo. `/syys: oys `.`
`/+ssys+-` `sh+ ` oys` .:osyo`
-yh- ./syyooyo` .sys+/oyo--yh/
`yy+ .-:-. `-/+/:` -sh-
/yh. oys
``..---hho---------` .---------..` `.-----.` -hd+---.
`./osmNMMMMMMMMMMMMMMMs. +NNMMMMMMMMNNmh+. yNMMMMMNm- oNMMMMMNmo++:`
+sy--/sdMMMhyyyyyyyNMMh- .oyNMMmyyyyyhNMMm+` -yMMMdyyo:` .oyyNMMNhs+syy`
-yy/ /MMM+.`-+/``mMMy- `mMMh:`````.dMMN:` `MMMy-`-dhhy```mMMy:``+hs
-yy+` /MMMo:-mMM+`-oo/. mMMh: `dMMN/` dMMm:`dMMMMy..MMMo-.+yo`
.sys`/MMMMNNMMMs- mMMmyooooymMMNo: oMMM/sMMMMMM++MMN//oh:
`sh+/MMMhyyMMMs- `-` mMMMMMMMMMNmy+-` -MMMhMMMsmMMmdMMd/yy+
`-/+++oyy-/MMM+.`/hh/.`mNm:` mMMd+/////:-.` NMMMMMd/:NMMMMMy:/yyo/:.`
+os+//:-..-oMMMo:--:::-/MMMo. .-mMMd+---` hMMMMN+. oMMMMMo. `-+osyso:`
syo `mNMMMMMNNNNNNNNMMMo.oNNMMMMMNNNN:` +MMMMs:` dMMMN/` ``:syo
/yh` :syyyyyyyyyyyyyyyy+.`+syyyyyyyyo:` .oyys:` .oyys:` +yh
-yh- ```````````````` ````````` `` `` oys
-+h/------------------------::::::::://////++++++++++++++++++++++///////::::/yd:
shdddddddddddddddddddddddddddddhhhhhhhhyyyyyssssssssssssssssyyyyyyyhhhhhhhddddh`
EPW v4 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
Please also consider citing the EPW papers:
1) F. Giustino, M. L. Cohen, and S. G. Louie, Phys. Rev. B 76, 165108 (2007)
2) S. Ponc\'e, E. R. Margine, C. Verdi, and F. Giustino, Comput. Phys. Comm. (2016) [to be submitted]
The software tree of EPW v4 is composed of
/bin ==> Contains the epw.x soft link to the EPW executable.
/examples ==> Contains a lists of examples that are connected to the tutorials. The
tutorials can be found at http://epw.org.uk/Documentation/Tutorial
/src ==> Contains all the EPW source files.
/tests ==> Small tests useful for debugging and checking if the code works. Those tests are used
by the test farm. Do not expect physically relevant results out of it.
Installation
------------
To compile the code you first need to issue ./configure in /espresso.
Indeed EPW rely on the make.sys file created by QE.
Then you can run ./make inside espresso/EPW.
EPW dedicated website and forum
-------------------------------
EPW has a dedicated website that you can access at http://epw.org.uk/
If you have any questions, please use the forum at http://epw.freefo.org/index.php
Initial release inside Quantum ESPRESSO
---------------------------------------
SP, ERM, CV, FG, 1 March 2016
--
&inputepw
prefix = 'diam'
amass(1) = 12.01078
outdir = './'
iverbosity = 0
elph = .true.
epbwrite = .true.
epbread = .false.
epwwrite = .true.
epwread = .false.
nbndsub = 4
nbndskip = 0
wannierize = .true.
num_iter = 300
iprint = 2
dis_win_max = 12
dis_froz_max= 7
proj(1) = 'f=0,0,0:l=-3'
elinterp = .true.
phinterp = .true.
tshuffle2 = .true.
tphases = .false.
elecselfen = .false.
phonselfen = .true.
a2f = .false.
parallel_k = .true.
parallel_q = .false.
fsthick = 1.36056981 ! eV
eptemp = 300 ! K (same as PRB 76, 165108)
degaussw = 0.1 ! eV
dvscf_dir = '../phonons/save'
filukk = './diam.ukk'
filqf = 'meshes/path.dat'
nkf1 = 50
nkf2 = 50
nkf3 = 50
nk1 = 6
nk2 = 6
nk3 = 6
nq1 = 6
nq2 = 6
nq3 = 6
/
16 cartesian
0.0000000 0.0000000 0.0000000 0.0092593
-0.1666667 0.1666667 -0.1666667 0.0740741
-0.3333333 0.3333333 -0.3333333 0.0740741
0.5000000 -0.5000000 0.5000000 0.0370370
0.0000000 0.3333333 0.0000000 0.0555556
-0.1666667 0.5000000 -0.1666667 0.2222222
0.6666667 -0.3333333 0.6666667 0.2222222
0.5000000 -0.1666667 0.5000000 0.2222222
0.3333333 0.0000000 0.3333333 0.1111111
0.0000000 0.6666667 0.0000000 0.0555556
0.8333333 -0.1666667 0.8333333 0.2222222
0.6666667 0.0000000 0.6666667 0.1111111
0.0000000 -1.0000000 0.0000000 0.0277778
0.6666667 -0.3333333 1.0000000 0.2222222
0.5000000 -0.1666667 0.8333333 0.2222222
-0.3333333 -1.0000000 0.0000000 0.1111111
--
&inputepw
prefix = 'diam'
amass(1) = 12.01078
outdir = './'
iverbosity = 0
elph = .true.
epbwrite = .true.
epbread = .false.
epwwrite = .true.
epwread = .false.
efermi_read = .true.
fermi_energy = 13.209862
nbndsub = 4
nbndskip = 0
wannierize = .true.
num_iter = 300
iprint = 2
dis_win_max = 12
dis_froz_max= 7
proj(1) = 'f=0,0,0:l=-3'
elinterp = .true.
phinterp = .true.
tshuffle2 = .true.
tphases = .false.
elecselfen = .true.
phonselfen = .fasle.
a2f = .false.
parallel_k = .true.
parallel_q = .false.
fsthick = 1.36056981 ! eV
eptemp = 300 ! K (same as PRB 76, 165108)
degaussw = 0.1 ! eV
dvscf_dir = '../phonons/save'
filukk = './diam.ukk'
filkf = 'meshes/path.dat'
nqf1 = 50
nqf2 = 50
nqf3 = 50
nk1 = 6
nk2 = 6
nk3 = 6
nq1 = 6
nq2 = 6
nq3 = 6
/
16 cartesian
0.0000000 0.0000000 0.0000000 0.0092593
-0.1666667 0.1666667 -0.1666667 0.0740741
-0.3333333 0.3333333 -0.3333333 0.0740741
0.5000000 -0.5000000 0.5000000 0.0370370
0.0000000 0.3333333 0.0000000 0.0555556
-0.1666667 0.5000000 -0.1666667 0.2222222
0.6666667 -0.3333333 0.6666667 0.2222222
0.5000000 -0.1666667 0.5000000 0.2222222
0.3333333 0.0000000 0.3333333 0.1111111
0.0000000 0.6666667 0.0000000 0.0555556
0.8333333 -0.1666667 0.8333333 0.2222222
0.6666667 0.0000000 0.6666667 0.1111111
0.0000000 -1.0000000 0.0000000 0.0277778
0.6666667 -0.3333333 1.0000000 0.2222222
0.5000000 -0.1666667 0.8333333 0.2222222
-0.3333333 -1.0000000 0.0000000 0.1111111
--
&inputepw
prefix = 'diam'
amass(1) = 12.01078
outdir = './'
iverbosity = 0
elph = .true.
epbwrite = .false. !.true.
epbread = .true. ! .false.
epwwrite = .false. ! .true.
epwread = .true. ! .false.
efermi_read = .true.
fermi_energy = 13.209862
nbndsub = 4
nbndskip = 0
wannierize = .false. ! .true.
num_iter = 300
iprint = 2
dis_win_max = 12
dis_froz_max= 7
proj(1) = 'f=0,0,0:l=-3'
elinterp = .true.
phinterp = .true.
tshuffle2 = .true.
tphases = .false.
elecselfen = .true.
phonselfen = .fasle.
a2f = .false.
specfun = .true.
wmin_specfun = -4
wmax_specfun = 1
nw_specfun = 500
parallel_k = .true.
parallel_q = .false.
fsthick = 1.36056981 ! eV
eptemp = 0.01 ! K (same as PRB 76, 165108)
degaussw = 0.1 ! eV
dvscf_dir = '../phonons/save'
filukk = './diam.ukk'
filkf = 'meshes/path2.dat'
nqf1 = 50
nqf2 = 50
nqf3 = 50
nk1 = 6
nk2 = 6
nk3 = 6
nq1 = 6
nq2 = 6
nq3 = 6
/
16 cartesian
0.0000000 0.0000000 0.0000000 0.0092593
-0.1666667 0.1666667 -0.1666667 0.0740741
-0.3333333 0.3333333 -0.3333333 0.0740741
0.5000000 -0.5000000 0.5000000 0.0370370
0.0000000 0.3333333 0.0000000 0.0555556
-0.1666667 0.5000000 -0.1666667 0.2222222
0.6666667 -0.3333333 0.6666667 0.2222222
0.5000000 -0.1666667 0.5000000 0.2222222
0.3333333 0.0000000 0.3333333 0.1111111
0.0000000 0.6666667 0.0000000 0.0555556
0.8333333 -0.1666667 0.8333333 0.2222222
0.6666667 0.0000000 0.6666667 0.1111111
0.0000000 -1.0000000 0.0000000 0.0277778
0.6666667 -0.3333333 1.0000000 0.2222222
0.5000000 -0.1666667 0.8333333 0.2222222
-0.3333333 -1.0000000 0.0000000 0.1111111
#
# 14/07/2015 Samuel Ponce
#
import numpy as np
i=0
for ii in np.arange(0.5,0.0,-1.0/200):
print str(ii)+' 0.0 0.0 '+str(1.0/201)
i +=1
for ii in np.arange(0.0,0.5+1.0/200,1.0/200):
print str(ii)+' '+str(ii)+' 0.0 '+str(1.0/201)
i +=1
print i
201 crystal
0.5 0.0 0.0 0.00497512437811
0.495 0.0 0.0 0.00497512437811
0.49 0.0 0.0 0.00497512437811
0.485 0.0 0.0 0.00497512437811
0.48 0.0 0.0 0.00497512437811
0.475 0.0 0.0 0.00497512437811
0.47 0.0 0.0 0.00497512437811
0.465 0.0 0.0 0.00497512437811
0.46 0.0 0.0 0.00497512437811
0.455 0.0 0.0 0.00497512437811
0.45 0.0 0.0 0.00497512437811
0.445 0.0 0.0 0.00497512437811
0.44 0.0 0.0 0.00497512437811
0.435 0.0 0.0 0.00497512437811
0.43 0.0 0.0 0.00497512437811
0.425 0.0 0.0 0.00497512437811
0.42 0.0 0.0 0.00497512437811
0.415 0.0 0.0 0.00497512437811
0.41 0.0 0.0 0.00497512437811
0.405 0.0 0.0 0.00497512437811
0.4 0.0 0.0 0.00497512437811
0.395 0.0 0.0 0.00497512437811
0.39 0.0 0.0 0.00497512437811
0.385 0.0 0.0 0.00497512437811
0.38 0.0 0.0 0.00497512437811
0.375 0.0 0.0 0.00497512437811
0.37 0.0 0.0 0.00497512437811
0.365 0.0 0.0 0.00497512437811
0.36 0.0 0.0 0.00497512437811
0.355 0.0 0.0 0.00497512437811
0.35 0.0 0.0 0.00497512437811
0.345 0.0 0.0 0.00497512437811
0.34 0.0 0.0 0.00497512437811
0.335 0.0 0.0 0.00497512437811
0.33 0.0 0.0 0.00497512437811
0.325 0.0 0.0 0.00497512437811
0.32 0.0 0.0 0.00497512437811
0.315 0.0 0.0 0.00497512437811
0.31 0.0 0.0 0.00497512437811
0.305 0.0 0.0 0.00497512437811
0.3 0.0 0.0 0.00497512437811
0.295 0.0 0.0 0.00497512437811
0.29 0.0 0.0 0.00497512437811
0.285 0.0 0.0 0.00497512437811
0.28 0.0 0.0 0.00497512437811
0.275 0.0 0.0 0.00497512437811
0.27 0.0 0.0 0.00497512437811
0.265 0.0 0.0 0.00497512437811
0.26 0.0 0.0 0.00497512437811
0.255 0.0 0.0 0.00497512437811
0.25 0.0 0.0 0.00497512437811
0.245 0.0 0.0 0.00497512437811
0.24 0.0 0.0 0.00497512437811
0.235 0.0 0.0 0.00497512437811
0.23 0.0 0.0 0.00497512437811
0.225 0.0 0.0 0.00497512437811
0.22 0.0 0.0 0.00497512437811
0.215 0.0 0.0 0.00497512437811
0.21 0.0 0.0 0.00497512437811
0.205 0.0 0.0 0.00497512437811
0.2 0.0 0.0 0.00497512437811
0.195 0.0 0.0 0.00497512437811
0.19 0.0 0.0 0.00497512437811
0.185 0.0 0.0 0.00497512437811
0.18 0.0 0.0 0.00497512437811
0.175 0.0 0.0 0.00497512437811
0.17 0.0 0.0 0.00497512437811
0.165 0.0 0.0 0.00497512437811
0.16 0.0 0.0 0.00497512437811
0.155 0.0 0.0 0.00497512437811
0.15 0.0 0.0 0.00497512437811
0.145 0.0 0.0 0.00497512437811
0.14 0.0 0.0 0.00497512437811
0.135 0.0 0.0 0.00497512437811
0.13 0.0 0.0 0.00497512437811
0.125 0.0 0.0 0.00497512437811
0.12 0.0 0.0 0.00497512437811
0.115 0.0 0.0 0.00497512437811
0.11 0.0 0.0 0.00497512437811
0.105 0.0 0.0 0.00497512437811
0.1 0.0 0.0 0.00497512437811
0.095 0.0 0.0 0.00497512437811
0.09 0.0 0.0 0.00497512437811
0.085 0.0 0.0 0.00497512437811
0.08 0.0 0.0 0.00497512437811
0.075 0.0 0.0 0.00497512437811
0.07 0.0 0.0 0.00497512437811
0.065 0.0 0.0 0.00497512437811
0.06 0.0 0.0 0.00497512437811
0.055 0.0 0.0 0.00497512437811
0.05 0.0 0.0 0.00497512437811
0.045 0.0 0.0 0.00497512437811
0.04 0.0 0.0 0.00497512437811
0.035 0.0 0.0 0.00497512437811
0.03 0.0 0.0 0.00497512437811
0.025 0.0 0.0 0.00497512437811
0.02 0.0 0.0 0.00497512437811
0.015 0.0 0.0 0.00497512437811
0.01 0.0 0.0 0.00497512437811
0.005 0.0 0.0 0.00497512437811
0.0 0.0 0.0 0.00497512437811
0.005 0.005 0.0 0.00497512437811
0.01 0.01 0.0 0.00497512437811
0.015 0.015 0.0 0.00497512437811
0.02 0.02 0.0 0.00497512437811
0.025 0.025 0.0 0.00497512437811
0.03 0.03 0.0 0.00497512437811
0.035 0.035 0.0 0.00497512437811
0.04 0.04 0.0 0.00497512437811
0.045 0.045 0.0 0.00497512437811
0.05 0.05 0.0 0.00497512437811
0.055 0.055 0.0 0.00497512437811
0.06 0.06 0.0 0.00497512437811
0.065 0.065 0.0 0.00497512437811
0.07 0.07 0.0 0.00497512437811
0.075 0.075 0.0 0.00497512437811
0.08 0.08 0.0 0.00497512437811
0.085 0.085 0.0 0.00497512437811
0.09 0.09 0.0 0.00497512437811
0.095 0.095 0.0 0.00497512437811
0.1 0.1 0.0 0.00497512437811
0.105 0.105 0.0 0.00497512437811
0.11 0.11 0.0 0.00497512437811
0.115 0.115 0.0 0.00497512437811
0.12 0.12 0.0 0.00497512437811
0.125 0.125 0.0 0.00497512437811
0.13 0.13 0.0 0.00497512437811
0.135 0.135 0.0 0.00497512437811
0.14 0.14 0.0 0.00497512437811
0.145 0.145 0.0 0.00497512437811
0.15 0.15 0.0 0.00497512437811
0.155 0.155 0.0 0.00497512437811
0.16 0.16 0.0 0.00497512437811
0.165 0.165 0.0 0.00497512437811
0.17 0.17 0.0 0.00497512437811
0.175 0.175 0.0 0.00497512437811
0.18 0.18 0.0 0.00497512437811
0.185 0.185 0.0 0.00497512437811
0.19 0.19 0.0 0.00497512437811
0.195 0.195 0.0 0.00497512437811
0.2 0.2 0.0 0.00497512437811
0.205 0.205 0.0 0.00497512437811
0.21 0.21 0.0 0.00497512437811
0.215 0.215 0.0 0.00497512437811
0.22 0.22 0.0 0.00497512437811
0.225 0.225 0.0 0.00497512437811
0.23 0.23 0.0 0.00497512437811
0.235 0.235 0.0 0.00497512437811
0.24 0.24 0.0 0.00497512437811
0.245 0.245 0.0 0.00497512437811
0.25 0.25 0.0 0.00497512437811
0.255 0.255 0.0 0.00497512437811
0.26 0.26 0.0 0.00497512437811
0.265 0.265 0.0 0.00497512437811
0.27 0.27 0.0 0.00497512437811
0.275 0.275 0.0 0.00497512437811
0.28 0.28 0.0 0.00497512437811
0.285 0.285 0.0 0.00497512437811
0.29 0.29 0.0 0.00497512437811
0.295 0.295 0.0 0.00497512437811
0.3 0.3 0.0 0.00497512437811
0.305 0.305 0.0 0.00497512437811
0.31 0.31 0.0 0.00497512437811
0.315 0.315 0.0 0.00497512437811
0.32 0.32 0.0 0.00497512437811
0.325 0.325 0.0 0.00497512437811
0.33 0.33 0.0 0.00497512437811
0.335 0.335 0.0 0.00497512437811
0.34 0.34 0.0 0.00497512437811
0.345 0.345 0.0 0.00497512437811
0.35 0.35 0.0 0.00497512437811
0.355 0.355 0.0 0.00497512437811
0.36 0.36 0.0 0.00497512437811
0.365 0.365 0.0 0.00497512437811
0.37 0.37 0.0 0.00497512437811
0.375 0.375 0.0 0.00497512437811
0.38 0.38 0.0 0.00497512437811
0.385 0.385 0.0 0.00497512437811
0.39 0.39 0.0 0.00497512437811
0.395 0.395 0.0 0.00497512437811
0.4 0.4 0.0 0.00497512437811
0.405 0.405 0.0 0.00497512437811
0.41 0.41 0.0 0.00497512437811
0.415 0.415 0.0 0.00497512437811
0.42 0.42 0.0 0.00497512437811
0.425 0.425 0.0 0.00497512437811
0.43 0.43 0.0 0.00497512437811
0.435 0.435 0.0 0.00497512437811
0.44 0.44 0.0 0.00497512437811
0.445 0.445 0.0 0.00497512437811
0.45 0.45 0.0 0.00497512437811
0.455 0.455 0.0 0.00497512437811
0.46 0.46 0.0 0.00497512437811
0.465 0.465 0.0 0.00497512437811
0.47 0.47 0.0 0.00497512437811
0.475 0.475 0.0 0.00497512437811
0.48 0.48 0.0 0.00497512437811
0.485 0.485 0.0 0.00497512437811
0.49 0.49 0.0 0.00497512437811
0.495 0.495 0.0 0.00497512437811
0.5 0.5 0.0 0.00497512437811
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Program PWSCF v.5.2.0 (svn rev. 11605) starts on 15Jul2015 at 12:38:24
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Parallel version (MPI), running on 1 processors
Waiting for input...
Reading input from standard input
Current dimensions of program PWSCF are:
Max number of different atomic species (ntypx) = 10
Max number of k-points (npk) = 40000
Max angular momentum in pseudopotentials (lmaxx) = 3
Atomic positions and unit cell read from directory:
./diam.save/
file C_3.98148.UPF: wavefunction(s) 3d renormalized
Subspace diagonalization in iterative solution of the eigenvalue problem:
a serial algorithm will be used
G-vector sticks info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Sum 367 367 127 4645 4645 965
bravais-lattice index = 2
lattice parameter (alat) = 6.6425 a.u.
unit-cell volume = 73.2698 (a.u.)^3
number of atoms/cell = 2
number of atomic types = 1
number of electrons = 7.96
number of Kohn-Sham states= 4
kinetic-energy cutoff = 60.0000 Ry
charge density cutoff = 240.0000 Ry
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
celldm(1)= 6.642450 celldm(2)= 0.000000 celldm(3)= 0.000000
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of alat)
a(1) = ( -0.500000 0.000000 0.500000 )
a(2) = ( 0.000000 0.500000 0.500000 )
a(3) = ( -0.500000 0.500000 0.000000 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( -1.000000 -1.000000 1.000000 )