| 查看: 2490 | 回复: 8 | |||
| 当前只显示满足指定条件的回帖，点击这里查看本话题的所有回帖 | |||
newton3915铁杆木虫 (正式写手)
|
[求助]
求Au原子模守恒赝势
|
||
| 如题，求Au原子的UPF模守恒赝势 |
回复此楼» 收录本帖的淘帖专辑推荐
 pwscf |
» 猜你喜欢
今天务委会开完了，明天出结果吗
已经有7人回复
-
今日不放榜？网传国自然预计 8 月 27 日可查结果
已经有22人回复
-
某些机构，以效率低为荣，以效率低作为存在感
已经有9人回复
-
在坚冰还盖着北海的时候，我看到了怒放的梅花。
已经有6人回复
-
放榜前的不淡定
已经有18人回复
-
什么时候开奖？
已经有13人回复
-
如果此刻你正在为国基感到焦虑，不妨来听听这首《基金之外》
已经有8人回复
-
没有任何消息-是不是就凉了
已经有10人回复
-
人气不行了
已经有11人回复
-
2026国自然函评费到账
已经有22人回复
» 本主题相关价值贴推荐，对您同样有帮助:
- 收敛测试，这种情况我该继续测试么,简直就是跳跃式的嘛
已经有24人回复
- 求人工模拟城市生活污水的配方？
已经有11人回复
- 【模板】一个绝佳的ppt模板（很强大 很全）
已经有2521人回复
- 弹性系数 杨氏模量
已经有11人回复
- 原子间距小于赝势的截断半径时的情况应如何处理呢？
已经有6人回复
- 请问截止能是不是只跟体系中的原子种类和赝势类型有关，与体系原子数无关？
已经有5人回复
- 【求助完结】Au原子的磁性计算为0，为什么不是1呢？求大侠解答
已经有9人回复
- 【求助】电化学阻抗谱低频感抗弧不是半圆趋势 该怎样拟合
已经有22人回复
- 【求助】氟元素的模守恒赝势
已经有3人回复
- 【求助】求助pwscf的Zn，In，Ga原子的LDA模守恒赝势
已经有7人回复
newton3915
铁杆木虫 (正式写手)
- 应助: 4 (幼儿园)
- 金币: 4742.3
- 散金: 40
- 红花: 4
- 帖子: 418
- 在线: 391.3小时
- 虫号: 609189
- 注册: 2008-09-22
- 专业: 凝聚态物性 II ：电子结构
|
用这个赝势，scf计算好像进行不下去，就在第一步那就假死了程序 Program PWSCF v.5.0 starts on 26Jun2012 at 16:32:47 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.php Parallel version (MPI), running on 12 processors R & G space division: proc/pool = 12 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 Waiting for input... Reading input from standard input Subspace diagonalization in iterative solution of the eigenvalue problem: scalapack distributed-memory algorithm (size of sub-group: 2* 2 procs) Found symmetry operation: I + ( 0.0000 0.0000 -0.3333) This is a supercell, fractional translations are disabled Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 640 640 174 21073 21073 3014 Max 642 642 175 21074 21074 3015 Sum 7685 7685 2093 252885 252885 36173 bravais-lattice index = 6 lattice parameter (alat) = 28.3459 a.u. unit-cell volume = 11387.8146 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 1 number of electrons = 33.00 number of Kohn-Sham states= 21 kinetic-energy cutoff = 30.0000 Ry charge density cutoff = 120.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 local-TF mixing Exchange-correlation = SLA-PW-PBX-PBC ( 1 4 3 4 0) EXX-fraction = 0.00 celldm(1)= 28.345892 celldm(2)= 1.000000 celldm(3)= 0.500000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 0.500000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.000000 0.000000 ) b(2) = ( 0.000000 1.000000 0.000000 ) b(3) = ( 0.000000 0.000000 2.000000 ) PseudoPot. # 1 for Au read from file: /usr/local/espresso-5.0/pseudo/Au-ncpp.UPF MD5 check sum: 15a0ea9b2ae947e147398c8c9f1aa40e Pseudo is Norm-conserving, Zval = 11.0 NO Using radial grid of 1279 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 atomic species valence mass pseudopotential Au 11.00 196.96657 Au( 1.00) 16 Sym. Ops., with inversion, found Cartesian axes site n. atom positions (alat units) 1 Au tau( 1) = ( 0.5000000 0.5000000 0.0000000 ) 2 Au tau( 2) = ( 0.5000000 0.5000000 0.3333333 ) 3 Au tau( 3) = ( 0.5000000 0.5000000 0.6666667 ) number of k points= 4 Marzari-Vanderbilt smearing, width (Ry)= 0.0200 cart. coord. in units 2pi/alat k( 1) = ( -0.5000000 -0.5000000 0.1250000), wk = 0.5000000 k( 2) = ( -0.5000000 -0.5000000 0.3750000), wk = 0.5000000 k( 3) = ( -0.5000000 -0.5000000 0.6250000), wk = 0.5000000 k( 4) = ( -0.5000000 -0.5000000 0.8750000), wk = 0.5000000 Dense grid: 252885 G-vectors FFT dimensions: ( 100, 100, 50) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.85 Mb ( 2660, 21) NL pseudopotentials 2.19 Mb ( 2660, 54) Each V/rho on FFT grid 0.76 Mb ( 50000) Each G-vector array 0.16 Mb ( 21074) G-vector shells 0.01 Mb ( 1644) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.41 Mb ( 2660, 84) Each subspace H/S matrix 0.03 Mb ( 42, 42) Each Arrays for rho mixing 6.10 Mb ( 50000, 8) Initial potential from superposition of free atoms Starting from uniform charge Starting wfc are 0 randomized atomic wfcs total cpu time spent up to now is 0.8 secs Self-consistent Calculation iteration # 1 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 14.0 |
4楼2012-06-25 16:56:13
souledge
专家顾问 (著名写手)
-
专家经验: +174 - 1ST强帖: 19
- 应助: 303 (大学生)
- 金币: 11306.4
- 散金: 1123
- 红花: 108
- 帖子: 2814
- 在线: 916.1小时
- 虫号: 941486
- 注册: 2010-01-12
- 专业: 结构陶瓷
- 管辖: 第一性原理
2楼2012-06-23 13:29:50
newton3915
铁杆木虫 (正式写手)
- 应助: 4 (幼儿园)
- 金币: 4742.3
- 散金: 40
- 红花: 4
- 帖子: 418
- 在线: 391.3小时
- 虫号: 609189
- 注册: 2008-09-22
- 专业: 凝聚态物性 II ：电子结构
3楼2012-06-23 22:20:27
5楼2012-06-25 17:54:14
20